LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 Created orthogonal box = (0 0 0) to (6.87923 3.97172 188.088) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.17231 7.94345 9.7287 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.64669 -197.64669 274.88392 -347.45003 -347.45003 1519.5518 -197.64669 0 100 -197.88399 -197.88399 -0.47958129 -5.3685778 5.4526467 -1.5228127 -197.88399 0 200 -197.88636 -197.88636 -0.57917738 15.077441 6.1725256 -22.987498 -197.88636 0 300 -197.88807 -197.88807 2.5077049 5.013995 -1.0475048 3.5566244 -197.88807 0 400 -197.88833 -197.88833 -0.74713942 -1.6593885 -0.44857974 -0.13344999 -197.88833 0 500 -198.01414 -198.01414 -88.826072 -215.7605 -154.41889 103.70117 -198.01414 0 600 -198.12463 -198.12463 178.19362 490.30307 -37.739119 82.016914 -198.12463 0 700 -198.22493 -198.22493 -128.33434 -185.51364 -68.005745 -131.48362 -198.22493 0 800 -198.26307 -198.26307 -49.236744 17.033946 40.125237 -204.86942 -198.26307 0 900 -198.27992 -198.27992 -30.221797 -24.929588 -37.522774 -28.213027 -198.27992 0 1000 -198.28692 -198.28692 31.381692 40.258442 63.360458 -9.4738245 -198.28692 0 1100 -198.2905 -198.2905 -17.552664 21.995918 -38.231658 -36.422251 -198.2905 0 1200 -198.29662 -198.29662 -28.220836 -16.260978 32.74803 -101.14956 -198.29662 0 1300 -198.3018 -198.3018 28.998381 40.958285 3.3873219 42.649535 -198.3018 0 1400 -198.30326 -198.30326 -6.5828318 6.0970281 -28.231573 2.386049 -198.30326 0 1500 -198.30387 -198.30387 -1.0623722 -3.0094599 0.13569777 -0.31335447 -198.30387 0 1600 -198.30419 -198.30419 22.209776 20.238981 23.192226 23.19812 -198.30419 0 1700 -198.30492 -198.30492 -7.3957597 -10.73264 -10.139676 -1.3149629 -198.30492 0 1800 -198.30512 -198.30512 -0.81274393 -2.0609733 -0.38149077 0.0042322829 -198.30512 0 1900 -198.30516 -198.30516 -2.189474 1.2049635 -2.3743858 -5.3989998 -198.30516 0 2000 -198.30524 -198.30524 5.8162162 5.9923197 2.7409457 8.7153831 -198.30524 0 2100 -198.30527 -198.30527 -0.97539458 -0.43905914 -0.91359286 -1.5735317 -198.30527 0 2200 -198.30532 -198.30532 -0.086709244 -1.0848407 0.083574704 0.74113822 -198.30532 0 2300 -198.30532 -198.30532 -1.7732634 -2.3138713 -3.046827 0.040908008 -198.30532 0 2400 -198.30533 -198.30533 -1.3983881 -2.0635197 -1.6893354 -0.44230918 -198.30533 0 2500 -198.30534 -198.30534 -0.021372935 1.773086 -0.14852723 -1.6886775 -198.30534 0 2600 -198.30535 -198.30535 0.12988128 0.61881903 1.1132893 -1.3424645 -198.30535 0 2700 -198.30536 -198.30536 0.059133332 1.2086108 0.21972911 -1.2509399 -198.30536 0 2800 -198.30537 -198.30537 -1.5003839 -2.9296772 -1.9861543 0.4146798 -198.30537 0 2900 -198.30538 -198.30538 0.7237634 1.4750679 0.57255216 0.12367019 -198.30538 0 3000 -198.30538 -198.30538 -0.7708454 -0.83495549 -0.42473613 -1.0528446 -198.30538 0 3100 -198.30539 -198.30539 0.035286557 0.88345474 1.1794653 -1.9570603 -198.30539 0 3200 -198.3054 -198.3054 0.75360727 0.27656263 0.44164697 1.5426122 -198.3054 0 3300 -198.3054 -198.3054 0.3010548 -0.075734505 -0.0018746901 0.98077359 -198.3054 0 3400 -198.3054 -198.3054 0.23444847 -0.021512185 0.048650517 0.67620707 -198.3054 0 3500 -198.3054 -198.3054 0.69151135 0.91112529 0.756409 0.40699975 -198.3054 0 3600 -198.3054 -198.3054 -0.67187249 -0.38388235 -1.1950352 -0.43669991 -198.3054 0 3700 -198.3054 -198.3054 0.12700266 0.09740735 0.082625596 0.20097505 -198.3054 0 3800 -198.3054 -198.3054 0.10218402 -0.11196273 0.16145851 0.25705629 -198.3054 0 3900 -198.30541 -198.30541 -0.07266609 -0.082009355 -0.0020915507 -0.13389737 -198.30541 0 4000 -198.30541 -198.30541 -0.0030856633 -0.0025860018 -0.0038590458 -0.0028119422 -198.30541 0 4100 -198.30541 -198.30541 -0.034344949 -0.060387334 0.017426258 -0.060073771 -198.30541 0 4200 -198.30541 -198.30541 0.068258429 0.19179833 0.048482709 -0.035505749 -198.30541 0 4300 -198.30541 -198.30541 -0.066996089 -0.2028645 -0.097102336 0.098978569 -198.30541 0 4400 -198.30541 -198.30541 0.043246589 0.067444985 0.017685431 0.04460935 -198.30541 0 4500 -198.30541 -198.30541 0.053426807 -0.13534876 0.22324369 0.072385486 -198.30541 0 4600 -198.30541 -198.30541 0.00052888805 0.01443069 0.0089312572 -0.021775283 -198.30541 0 4700 -198.30541 -198.30541 0.016604729 0.039121359 0.0082621895 0.0024306397 -198.30541 0 4800 -198.30541 -198.30541 0.001794935 -0.016401908 0.0045794382 0.017207275 -198.30541 0 4900 -198.30541 -198.30541 0.00091112315 0.011061398 -0.002194742 -0.0061332867 -198.30541 0 5000 -198.30541 -198.30541 0.010662734 0.0094001396 0.013060293 0.0095277684 -198.30541 0 5002 -198.30541 -198.30541 5.4117749e-05 -0.00039269427 -0.00032108374 0.00087613126 -198.30541 0 Loop time of 95.0457 on 1 procs for 5002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.646690418 -198.305406887 -198.305406887 Force two-norm initial, final = 5.33074 4.68239e-06 Force max component initial, final = 4.874 2.80907e-06 Final line search alpha, max atom move = 1 2.80907e-06 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.209 | 76.209 | 76.209 | 0.0 | 80.18 Neigh | 12.553 | 12.553 | 12.553 | 0.0 | 13.21 Comm | 2.274 | 2.274 | 2.274 | 0.0 | 2.39 Output | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.008 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 2621 Dangerous builds = 1842 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -197.6432 -197.6432 326.51636 472.91506 -1029.3983 1536.0323 -197.6432 0 5100 -198.16226 -198.16226 230.07923 244.95679 36.659909 408.62099 -198.16226 0 5200 -198.24435 -198.24435 -73.548617 -33.62667 -116.09437 -70.924812 -198.24435 0 5300 -198.28185 -198.28185 -18.144517 4.3693333 64.53187 -123.33475 -198.28185 0 5400 -198.29275 -198.29275 7.2166669 -11.81672 11.636768 21.829953 -198.29275 0 5500 -198.29549 -198.29549 -11.903987 -7.3521978 2.641944 -31.001708 -198.29549 0 5600 -198.29594 -198.29594 -7.839643 -15.02399 -13.690533 5.1955939 -198.29594 0 5700 -198.29616 -198.29616 -9.1739616 -14.394313 -14.527244 1.3996718 -198.29616 0 5800 -198.29697 -198.29697 8.1563658 5.8931901 5.4811636 13.094744 -198.29697 0 5900 -198.29717 -198.29717 1.8341624 3.6683327 4.6384042 -2.8042497 -198.29717 0 6000 -198.29733 -198.29733 2.1964352 -1.3507714 8.3520922 -0.41201523 -198.29733 0 6100 -198.29742 -198.29742 0.50121528 -1.7123908 5.302922 -2.0868854 -198.29742 0 6200 -198.29745 -198.29745 -0.30395446 0.20109742 -0.044654399 -1.0683064 -198.29745 0 6300 -198.29749 -198.29749 3.1542769 5.0758373 2.6389899 1.7480035 -198.29749 0 6400 -198.29751 -198.29751 -1.5811658 -2.7526007 -3.7744384 1.7835418 -198.29751 0 6500 -198.29752 -198.29752 0.11224992 0.61374983 0.69125189 -0.96825196 -198.29752 0 6600 -198.29752 -198.29752 0.452812 0.91594806 0.61298609 -0.17049815 -198.29752 0 6700 -198.29753 -198.29753 0.1288604 0.39755574 0.059210032 -0.070184566 -198.29753 0 6800 -198.29753 -198.29753 0.0060332526 0.095224403 0.16786729 -0.24499194 -198.29753 0 6900 -198.29753 -198.29753 -0.069084525 -0.55487461 -0.027157381 0.37477842 -198.29753 0 7000 -198.29753 -198.29753 0.022268231 0.49419128 -0.034666251 -0.39272034 -198.29753 0 7100 -198.29754 -198.29754 -0.004687381 0.01447618 -0.041083 0.012544677 -198.29754 0 7200 -198.29754 -198.29754 0.00021860423 -0.011472713 -0.00124022 0.013368746 -198.29754 0 7300 -198.29754 -198.29754 0.0069779918 0.0044201537 -0.0044999075 0.021013729 -198.29754 0 7400 -198.29754 -198.29754 -0.00069692367 0.0012968863 -0.0039797946 0.00059213734 -198.29754 0 7500 -198.29754 -198.29754 -0.00044076152 -0.00052026532 -0.0006053179 -0.00019670134 -198.29754 0 7600 -198.29754 -198.29754 1.6516386e-05 -0.00043948101 -0.00016278971 0.00065181987 -198.29754 0 7700 -198.29754 -198.29754 1.3084265e-06 4.3812375e-07 1.0010758e-06 2.4860801e-06 -198.29754 0 7800 -198.29754 -198.29754 4.8131899e-06 -8.993449e-06 4.5889408e-05 -2.2456389e-05 -198.29754 0 7900 -198.29754 -198.29754 -2.3655611e-08 -2.0809779e-06 -2.3888596e-06 4.3988707e-06 -198.29754 0 8000 -198.29754 -198.29754 -6.2730185e-07 -2.8315963e-07 -9.21501e-07 -6.7724492e-07 -198.29754 0 8100 -198.29754 -198.29754 -5.9716358e-09 9.407374e-09 -6.100338e-09 -2.1221943e-08 -198.29754 0 8200 -198.29754 -198.29754 -2.4089702e-09 1.2852906e-07 -1.587584e-07 2.3002426e-08 -198.29754 0 8216 -198.29754 -198.29754 -6.1419289e-09 -8.1733369e-09 -4.735004e-09 -5.5174459e-09 -198.29754 0 Loop time of 60.0633 on 1 procs for 3214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643201497 -198.297535355 -198.297535355 Force two-norm initial, final = 6.28335 6.75399e-11 Force max component initial, final = 4.92437 2.61235e-11 Final line search alpha, max atom move = 1 2.61235e-11 Iterations, force evaluations = 3214 6424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.859 | 48.859 | 48.859 | 0.0 | 81.35 Neigh | 6.7985 | 6.7985 | 6.7985 | 0.0 | 11.32 Comm | 1.4713 | 1.4713 | 1.4713 | 0.0 | 2.45 Output | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.933 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 1469 Dangerous builds = 1097 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8216 -198.29754 -198.29754 -6.1664377e-09 -8.1549455e-09 -4.8331102e-09 -5.5112574e-09 -198.29754 0 8262 -198.29754 -198.29754 -1.3588555e-09 -3.3649199e-09 -6.88779e-10 -2.2867676e-11 -198.29754 0 Loop time of 0.75472 on 1 procs for 46 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297535355 -198.297535355 -198.297535355 Force two-norm initial, final = 5.3314e-11 1.16254e-11 Force max component initial, final = 2.61593e-11 1.07939e-11 Final line search alpha, max atom move = 1 1.07939e-11 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70445 | 0.70445 | 0.70445 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Other | | 0.04788 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 8262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8262 -198.29152 -198.29152 -3.4974989 -93.434782 75.740975 7.20131 -198.29152 0 8300 -198.29164 -198.29164 0.11057872 0.12716653 -0.043669055 0.24823868 -198.29164 0 8400 -198.29164 -198.29164 -0.073030818 -0.070860029 -0.10101637 -0.047216052 -198.29164 0 8500 -198.29164 -198.29164 0.010810954 0.015671015 0.01498608 0.0017757683 -198.29164 0 8600 -198.29164 -198.29164 -0.037069191 -0.035716104 -0.043422603 -0.032068865 -198.29164 0 8679 -198.29164 -198.29164 -2.6574174e-06 2.5856112e-06 2.6215581e-05 -3.6773444e-05 -198.29164 0 Loop time of 6.83471 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.291518497 -198.291636889 -198.291636889 Force two-norm initial, final = 0.386627 1.78535e-06 Force max component initial, final = 0.299718 3.60563e-07 Final line search alpha, max atom move = 0.5 1.80282e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2665 | 6.2665 | 6.2665 | 0.0 | 91.69 Neigh | 0.061899 | 0.061899 | 0.061899 | 0.0 | 0.91 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 1.74 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.31 Other | | 0.3661 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 8679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8679 -198.27577 -198.27577 0.80089219 -98.768072 72.479441 28.691307 -198.27577 0 8700 -198.27596 -198.27596 3.7888759 0.66523918 3.4101857 7.2912028 -198.27596 0 8800 -198.27598 -198.27598 0.010357804 0.10198875 0.4058403 -0.47675564 -198.27598 0 8900 -198.27598 -198.27598 -0.13374367 -0.18775814 -0.41471219 0.20123932 -198.27598 0 9000 -198.27598 -198.27598 0.28709353 0.36459328 0.23085697 0.26583036 -198.27598 0 9100 -198.27598 -198.27598 0.20909333 0.26693018 0.094494603 0.26585521 -198.27598 0 9200 -198.27598 -198.27598 0.11723812 0.066346273 0.16407065 0.12129743 -198.27598 0 9300 -198.27598 -198.27598 0.013734277 0.038392068 0.0084528991 -0.0056421373 -198.27598 0 9400 -198.27598 -198.27598 -0.00059989547 0.0018761855 0.00018252192 -0.0038583938 -198.27598 0 9500 -198.27598 -198.27598 1.8108705e-05 1.6861915e-05 2.0408373e-05 1.7055825e-05 -198.27598 0 9600 -198.27598 -198.27598 1.6124331e-07 3.8839074e-07 -7.3282058e-08 1.6862126e-07 -198.27598 0 9644 -198.27598 -198.27598 -5.674588e-09 -2.0820439e-08 7.8823686e-09 -4.0856936e-09 -198.27598 0 Loop time of 15.8924 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27576775 -198.275979749 -198.275979749 Force two-norm initial, final = 0.404292 9.03296e-11 Force max component initial, final = 0.31682 6.68151e-11 Final line search alpha, max atom move = 1 6.68151e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.672 | 14.672 | 14.672 | 0.0 | 92.32 Neigh | 0.096435 | 0.096435 | 0.096435 | 0.0 | 0.61 Comm | 0.32196 | 0.32196 | 0.32196 | 0.0 | 2.03 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.14 Other | | 0.7792 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 9644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9644 -198.25382 -198.25382 9.7766 -85.139605 66.252771 48.216634 -198.25382 0 9700 -198.25411 -198.25411 0.74475066 3.989086 -3.7378959 1.9830619 -198.25411 0 9800 -198.25412 -198.25412 0.45930053 0.59952609 0.31984459 0.45853092 -198.25412 0 9900 -198.25412 -198.25412 -0.0068273997 -0.23278732 0.11224167 0.10006345 -198.25412 0 10000 -198.25412 -198.25412 -0.00077124786 0.0010288202 -0.010904411 0.0075618477 -198.25412 0 10100 -198.25412 -198.25412 -5.3537486e-06 -1.0595252e-05 -4.3083055e-06 -1.1576885e-06 -198.25412 0 10174 -198.25412 -198.25412 1.7154487e-08 -7.9955158e-08 8.4177695e-08 4.7240922e-08 -198.25412 0 Loop time of 8.91555 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.253819238 -198.25412323 -198.25412323 Force two-norm initial, final = 0.380483 2.48955e-09 Force max component initial, final = 0.273105 5.40873e-10 Final line search alpha, max atom move = 0.5 2.70436e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0599 | 8.0599 | 8.0599 | 0.0 | 90.40 Neigh | 0.25758 | 0.25758 | 0.25758 | 0.0 | 2.89 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 1.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.24 Other | | 0.4161 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 10174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10174 -198.22931 -198.22931 11.255311 -77.179736 57.463232 53.482436 -198.22931 0 10200 -198.2296 -198.2296 -1.2859255 -2.793978 0.0027434014 -1.0665418 -198.2296 0 10300 -198.22963 -198.22963 0.2923809 0.32200889 0.2194663 0.33566752 -198.22963 0 10400 -198.22963 -198.22963 0.013128888 0.01590834 0.018522124 0.0049562015 -198.22963 0 10500 -198.22963 -198.22963 0.00041842424 -0.0016013322 6.791441e-05 0.0027886906 -198.22963 0 10574 -198.22963 -198.22963 -0.00025180259 -0.00056064772 -0.00065899548 0.00046423544 -198.22963 0 Loop time of 6.90201 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.229306144 -198.229634864 -198.229634864 Force two-norm initial, final = 0.354993 3.74026e-06 Force max component initial, final = 0.247586 2.11364e-06 Final line search alpha, max atom move = 1 2.11364e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0247 | 6.0247 | 6.0247 | 0.0 | 87.29 Neigh | 0.35416 | 0.35416 | 0.35416 | 0.0 | 5.13 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 2.30 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.3635 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 10574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10574 -198.20558 -198.20558 17.275991 -50.203822 49.084264 52.94753 -198.20558 0 10600 -198.20583 -198.20583 1.1850323 2.0425638 0.92114138 0.59139169 -198.20583 0 10700 -198.20586 -198.20586 -0.19370805 -0.015857616 -2.6952823 2.1300158 -198.20586 0 10800 -198.20587 -198.20587 -0.13002886 -0.49966475 -0.74149994 0.8510781 -198.20587 0 10900 -198.20587 -198.20587 -0.097713509 -0.087921996 -0.15119514 -0.054023395 -198.20587 0 11000 -198.20587 -198.20587 0.026360625 0.033004436 -0.016293469 0.062370907 -198.20587 0 11100 -198.20587 -198.20587 0.018563498 0.0068677944 0.068810201 -0.019987501 -198.20587 0 11200 -198.20587 -198.20587 0.0001718253 1.9332493e-05 -0.00018988654 0.00068602993 -198.20587 0 11300 -198.20587 -198.20587 3.9420803e-06 1.4131762e-05 3.3287947e-06 -5.6343155e-06 -198.20587 0 11400 -198.20587 -198.20587 -9.0443291e-08 -1.8694554e-07 -4.6737293e-08 -3.7647043e-08 -198.20587 0 11500 -198.20587 -198.20587 -1.8527998e-07 -6.6736668e-07 -8.7457965e-08 1.989847e-07 -198.20587 0 11600 -198.20587 -198.20587 -1.8542156e-07 -1.9885022e-07 -1.6507263e-07 -1.9234184e-07 -198.20587 0 Loop time of 17.3614 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.205581198 -198.20586688 -198.20586688 Force two-norm initial, final = 0.284303 1.05275e-09 Force max component initial, final = 0.169863 6.38144e-10 Final line search alpha, max atom move = 1 6.38144e-10 Iterations, force evaluations = 1026 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.478 | 15.478 | 15.478 | 0.0 | 89.15 Neigh | 0.59127 | 0.59127 | 0.59127 | 0.0 | 3.41 Comm | 0.3844 | 0.3844 | 0.3844 | 0.0 | 2.21 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.01 Other | | 0.9052 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11600 -198.18727 -198.18727 20.450292 -30.956163 37.830387 54.476653 -198.18727 0 11700 -198.1875 -198.1875 -2.201846 -0.53810901 -3.663157 -2.4042721 -198.1875 0 11800 -198.1875 -198.1875 -1.4524238 -1.5517193 -2.4236416 -0.38191044 -198.1875 0 11900 -198.1875 -198.1875 0.079894187 0.060502028 0.05332694 0.12585359 -198.1875 0 12000 -198.1875 -198.1875 -0.0047868413 -0.040965876 0.060522707 -0.033917355 -198.1875 0 12060 -198.1875 -198.1875 -0.00014019452 0.0015284705 -0.002260294 0.00031123988 -198.1875 0 Loop time of 7.92401 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187269936 -198.187504134 -198.187504134 Force two-norm initial, final = 0.23674 8.8642e-06 Force max component initial, final = 0.174787 7.25216e-06 Final line search alpha, max atom move = 1 7.25216e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9915 | 6.9915 | 6.9915 | 0.0 | 88.23 Neigh | 0.28958 | 0.28958 | 0.28958 | 0.0 | 3.65 Comm | 0.20739 | 0.20739 | 0.20739 | 0.0 | 2.62 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.27 Other | | 0.414 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 12060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12060 -198.17576 -198.17576 5.0683706 -31.299598 17.964203 28.540507 -198.17576 0 12100 -198.17586 -198.17586 1.3705099 1.4701644 2.2791068 0.36225852 -198.17586 0 12200 -198.17587 -198.17587 -0.039427086 0.59703836 1.0155094 -1.730829 -198.17587 0 12300 -198.17588 -198.17588 -0.41843794 0.13256137 -0.085299188 -1.302576 -198.17588 0 12400 -198.17588 -198.17588 -0.37644873 0.092324226 -0.0059280066 -1.2157424 -198.17588 0 12500 -198.17588 -198.17588 0.82601347 1.7655373 1.0707305 -0.35822736 -198.17588 0 12600 -198.17588 -198.17588 0.071878942 -0.12600868 -0.13037811 0.47202361 -198.17588 0 12700 -198.17588 -198.17588 0.14679079 0.14323071 0.14038187 0.15675978 -198.17588 0 12800 -198.17588 -198.17588 -0.0031820908 0.0063782822 0.0023953139 -0.018319869 -198.17588 0 12900 -198.17588 -198.17588 -4.5976625e-05 -3.7681329e-05 -5.3793456e-05 -4.6455089e-05 -198.17588 0 13000 -198.17588 -198.17588 -3.037028e-06 -2.8513554e-06 -2.4253396e-06 -3.834389e-06 -198.17588 0 13100 -198.17588 -198.17588 7.570381e-10 1.5644917e-08 -4.4567826e-09 -8.91702e-09 -198.17588 0 13181 -198.17588 -198.17588 -1.6092166e-09 -2.8515052e-09 -4.5734291e-10 -1.5188016e-09 -198.17588 0 Loop time of 18.7809 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17576276 -198.175879333 -198.175879333 Force two-norm initial, final = 0.149007 1.10167e-11 Force max component initial, final = 0.100436 9.15151e-12 Final line search alpha, max atom move = 1 9.15151e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 90.57 Neigh | 0.42167 | 0.42167 | 0.42167 | 0.0 | 2.25 Comm | 0.26111 | 0.26111 | 0.26111 | 0.0 | 1.39 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0022094 | 0.0022094 | 0.0022094 | 0.0 | 0.01 Other | | 1.086 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 13181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13181 -198.17157 -198.17157 1.6959517 -15.390817 7.9341443 12.544528 -198.17157 0 13200 -198.17158 -198.17158 0.9501193 2.9133775 -0.19672321 0.13370356 -198.17158 0 13300 -198.17158 -198.17158 -0.34450568 -0.14387731 -0.78531647 -0.10432328 -198.17158 0 13400 -198.17158 -198.17158 -0.14102702 -0.27105679 -0.17210058 0.020076318 -198.17158 0 13500 -198.17158 -198.17158 -0.1491909 -0.069508568 -0.14609171 -0.23197241 -198.17158 0 13600 -198.17158 -198.17158 -0.044777673 -0.050819779 -0.022209164 -0.061304076 -198.17158 0 13700 -198.17158 -198.17158 -0.00025570665 -0.002244402 0.0009854155 0.00049186658 -198.17158 0 13800 -198.17158 -198.17158 -9.6567605e-07 -6.4027756e-06 -7.030211e-06 1.0535958e-05 -198.17158 0 13806 -198.17158 -198.17158 -7.4864054e-05 0.00014179066 -0.00020613591 -0.00016024692 -198.17158 0 Loop time of 10.4127 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565497 -198.171581709 -198.171581709 Force two-norm initial, final = 0.0690926 9.5517e-07 Force max component initial, final = 0.0493887 6.6147e-07 Final line search alpha, max atom move = 1 6.6147e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4908 | 9.4908 | 9.4908 | 0.0 | 91.15 Neigh | 0.073175 | 0.073175 | 0.073175 | 0.0 | 0.70 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.25 Output | 0.016561 | 0.016561 | 0.016561 | 0.0 | 0.16 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.7007 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 13806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13806 -198.1748 -198.1748 -13.690319 -14.23037 -10.20313 -16.637459 -198.1748 0 13900 -198.17482 -198.17482 0.06525033 0.077602673 -0.019783195 0.13793151 -198.17482 0 14000 -198.17482 -198.17482 0.0085409119 0.11800842 -0.023577481 -0.0688082 -198.17482 0 14100 -198.17482 -198.17482 -0.026876366 -0.045687741 -0.028260566 -0.0066807896 -198.17482 0 14200 -198.17482 -198.17482 0.00038228032 0.00050346865 0.00045323522 0.00019013708 -198.17482 0 14300 -198.17482 -198.17482 2.9933992e-08 2.045916e-07 1.703652e-07 -2.8515482e-07 -198.17482 0 14316 -198.17482 -198.17482 -1.9867583e-08 9.3245926e-09 -2.1469769e-08 -4.7457573e-08 -198.17482 0 Loop time of 8.4067 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.174800145 -198.174820278 -198.174820278 Force two-norm initial, final = 0.0778273 2.09574e-09 Force max component initial, final = 0.0533897 4.49008e-10 Final line search alpha, max atom move = 0.5 2.24504e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7088 | 7.7088 | 7.7088 | 0.0 | 91.70 Neigh | 0.12338 | 0.12338 | 0.12338 | 0.0 | 1.47 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 1.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Other | | 0.4087 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 14316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14316 -198.18466 -198.18466 13.838421 36.179475 -16.955476 22.291264 -198.18466 0 14400 -198.18472 -198.18472 1.0980547 2.4045187 0.89004961 -0.00040406228 -198.18472 0 14500 -198.18473 -198.18473 -0.11413951 0.41520087 0.25932872 -1.0169481 -198.18473 0 14600 -198.18473 -198.18473 -0.07844625 -0.015735586 -0.0033421344 -0.21626103 -198.18473 0 14700 -198.18473 -198.18473 0.088106747 -0.0039039234 0.04643502 0.22178915 -198.18473 0 14800 -198.18473 -198.18473 0.039814304 0.11411409 0.012326793 -0.0069979659 -198.18473 0 14900 -198.18473 -198.18473 -0.0010439923 -0.0048098869 0.034954383 -0.033276473 -198.18473 0 15000 -198.18473 -198.18473 -0.022512439 -0.035966509 -0.026950261 -0.0046205474 -198.18473 0 15100 -198.18473 -198.18473 0.00016442573 -0.0023545633 0.0023614631 0.00048637736 -198.18473 0 15200 -198.18473 -198.18473 -7.1896636e-05 -3.4767118e-05 -0.0001352148 -4.570799e-05 -198.18473 0 15300 -198.18473 -198.18473 -9.7785717e-09 -6.9029641e-09 -1.0683789e-08 -1.1748962e-08 -198.18473 0 15400 -198.18473 -198.18473 2.6865605e-09 2.3310064e-09 1.6444501e-09 4.084225e-09 -198.18473 0 15500 -198.18473 -198.18473 5.4862755e-09 1.9738355e-09 1.0597308e-08 3.8876833e-09 -198.18473 0 15600 -198.18473 -198.18473 -5.6819412e-10 -5.9043986e-10 -5.0692576e-10 -6.0721673e-10 -198.18473 0 15609 -198.18473 -198.18473 6.8474993e-10 -9.9155043e-10 2.3953105e-10 2.8062692e-09 -198.18473 0 Loop time of 21.4406 on 1 procs for 1293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184656622 -198.184733857 -198.184733857 Force two-norm initial, final = 0.147424 9.75907e-12 Force max component initial, final = 0.116091 9.0048e-12 Final line search alpha, max atom move = 1 9.0048e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 91.06 Neigh | 0.23751 | 0.23751 | 0.23751 | 0.0 | 1.11 Comm | 0.341 | 0.341 | 0.341 | 0.0 | 1.59 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.023259 | 0.023259 | 0.023259 | 0.0 | 0.11 Other | | 1.316 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 15609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15609 -198.20143 -198.20143 -16.617416 40.002331 -33.436212 -56.418368 -198.20143 0 15700 -198.20165 -198.20165 0.42875487 0.5266088 0.49580741 0.26384839 -198.20165 0 15800 -198.20166 -198.20166 -0.21590272 0.28186724 0.23001481 -1.1595902 -198.20166 0 15900 -198.20166 -198.20166 -0.027358747 0.062203438 0.050940071 -0.19521975 -198.20166 0 16000 -198.20166 -198.20166 -0.042298494 -0.039867805 -0.016397392 -0.070630285 -198.20166 0 16100 -198.20166 -198.20166 0.002127313 0.004230687 -0.00021559923 0.0023668511 -198.20166 0 16163 -198.20166 -198.20166 0.00025794416 0.0002418847 0.00021292798 0.00031901979 -198.20166 0 Loop time of 9.6327 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2014266 -198.201661385 -198.201661385 Force two-norm initial, final = 0.247959 1.45808e-06 Force max component initial, final = 0.181047 1.0238e-06 Final line search alpha, max atom move = 1 1.0238e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4152 | 8.4152 | 8.4152 | 0.0 | 87.36 Neigh | 0.49936 | 0.49936 | 0.49936 | 0.0 | 5.18 Comm | 0.09202 | 0.09202 | 0.09202 | 0.0 | 0.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.01 Other | | 0.6248 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 112 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 : 16163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16163 -198.22411 -198.22411 -7.4786801 48.664374 -44.036901 -27.063513 -198.22411 0 16200 -198.2243 -198.2243 -0.18995739 0.48902921 -0.36752042 -0.69138097 -198.2243 0 16300 -198.22431 -198.22431 -0.26778177 -0.2704589 -0.16119893 -0.37168748 -198.22431 0 16400 -198.22431 -198.22431 -0.10245025 -0.030184837 0.035604145 -0.31277005 -198.22431 0 16500 -198.22431 -198.22431 -0.010734275 -0.23255896 0.016952773 0.18340336 -198.22431 0 16600 -198.22431 -198.22431 -0.10734831 0.088262184 -0.17881661 -0.23149049 -198.22431 0 16700 -198.22431 -198.22431 0.10229871 0.04630059 0.13011846 0.13047708 -198.22431 0 16800 -198.22431 -198.22431 -0.0036693395 -0.0085715316 -0.071434561 0.068998074 -198.22431 0 16900 -198.22431 -198.22431 -0.043920256 -0.012009764 0.033342269 -0.15309327 -198.22431 0 17000 -198.22431 -198.22431 -0.033157002 -0.054686052 -0.026979599 -0.017805353 -198.22431 0 17100 -198.22431 -198.22431 -0.0067871432 -0.015938061 0.0041958198 -0.0086191883 -198.22431 0 17200 -198.22431 -198.22431 -0.0012226471 0.00057311747 -0.0022765782 -0.0019644805 -198.22431 0 17300 -198.22431 -198.22431 0.00024730729 0.00022621944 0.00026175674 0.0002539457 -198.22431 0 17400 -198.22431 -198.22431 -2.8375744e-06 -1.4005678e-05 2.2803339e-06 3.2126213e-06 -198.22431 0 17428 -198.22431 -198.22431 5.0836189e-06 6.8499064e-06 6.958253e-06 1.4426975e-06 -198.22431 0 Loop time of 20.8502 on 1 procs for 1265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.22411024 -198.224312409 -198.224312409 Force two-norm initial, final = 0.229936 3.48624e-08 Force max component initial, final = 0.156148 2.23297e-08 Final line search alpha, max atom move = 1 2.23297e-08 Iterations, force evaluations = 1265 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.121 | 19.121 | 19.121 | 0.0 | 91.71 Neigh | 0.20684 | 0.20684 | 0.20684 | 0.0 | 0.99 Comm | 0.28492 | 0.28492 | 0.28492 | 0.0 | 1.37 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.022814 | 0.022814 | 0.022814 | 0.0 | 0.11 Other | | 1.214 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 17428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17428 -198.24946 -198.24946 -11.872708 71.36886 -54.257821 -52.729162 -198.24946 0 17500 -198.24977 -198.24977 -2.1763437 -3.5415273 -2.5746845 -0.4128194 -198.24977 0 17600 -198.24978 -198.24978 0.67928952 1.2459911 1.5434373 -0.75155987 -198.24978 0 17700 -198.24978 -198.24978 0.024588284 0.18674208 0.1871835 -0.30016073 -198.24978 0 17800 -198.24978 -198.24978 9.8228314e-05 9.1858468e-05 0.00015108096 5.1745514e-05 -198.24978 0 17900 -198.24978 -198.24978 5.7805512e-06 5.4767144e-06 5.2430773e-06 6.621862e-06 -198.24978 0 17941 -198.24978 -198.24978 1.3230892e-07 2.6102341e-07 2.6893598e-07 -1.3303263e-07 -198.24978 0 Loop time of 9.0236 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2494627 -198.249777619 -198.249777619 Force two-norm initial, final = 0.33554 1.28237e-09 Force max component initial, final = 0.228989 8.63018e-10 Final line search alpha, max atom move = 1 8.63018e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5499 | 7.5499 | 7.5499 | 0.0 | 83.67 Neigh | 0.6498 | 0.6498 | 0.6498 | 0.0 | 7.20 Comm | 0.20901 | 0.20901 | 0.20901 | 0.0 | 2.32 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.24 Other | | 0.5932 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 128 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17941 -198.27339 -198.27339 -10.896076 80.799178 -63.517285 -49.970121 -198.27339 0 18000 -198.27369 -198.27369 -0.64946791 -2.4737866 -0.26308833 0.78847123 -198.27369 0 18100 -198.27371 -198.27371 -0.046769749 -0.14049646 0.29575587 -0.29556865 -198.27371 0 18200 -198.27371 -198.27371 0.021328311 0.043349459 -0.017598533 0.038234008 -198.27371 0 18300 -198.27371 -198.27371 0.076216461 -0.0035341818 -0.031388815 0.26357238 -198.27371 0 18400 -198.27371 -198.27371 0.0075085273 0.012681932 -0.04055979 0.05040344 -198.27371 0 18500 -198.27371 -198.27371 -5.8106209e-05 0.00053080041 -0.00089913278 0.00019401375 -198.27371 0 18600 -198.27371 -198.27371 -4.1016969e-06 -6.5849867e-06 -3.5324724e-05 2.960462e-05 -198.27371 0 18700 -198.27371 -198.27371 3.6423448e-06 6.6696622e-06 9.5443771e-07 3.3029345e-06 -198.27371 0 18775 -198.27371 -198.27371 -2.2599368e-09 -6.3380101e-09 -1.4071701e-08 1.36299e-08 -198.27371 0 Loop time of 14.2982 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273393472 -198.273707851 -198.273707851 Force two-norm initial, final = 0.368178 1.05251e-10 Force max component initial, final = 0.259227 4.51555e-11 Final line search alpha, max atom move = 1 4.51555e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.692 | 12.692 | 12.692 | 0.0 | 88.76 Neigh | 0.56571 | 0.56571 | 0.56571 | 0.0 | 3.96 Comm | 0.38384 | 0.38384 | 0.38384 | 0.0 | 2.68 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.6549 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 18775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18775 -198.29225 -198.29225 -8.4139186 85.027553 -70.815083 -39.454226 -198.29225 0 18800 -198.29247 -198.29247 -0.5334074 -2.1589583 0.7370829 -0.17834681 -198.29247 0 18900 -198.29249 -198.29249 -0.80481578 -1.0658644 -0.98256355 -0.36601943 -198.29249 0 19000 -198.2925 -198.2925 -0.016846724 -0.039318746 0.067468259 -0.078689686 -198.2925 0 19100 -198.2925 -198.2925 0.081878923 -0.0073847747 0.067797674 0.18522387 -198.2925 0 19200 -198.2925 -198.2925 -0.00032381956 -0.00035092223 -0.0031233935 0.002502857 -198.2925 0 19300 -198.2925 -198.2925 -1.5265404e-06 8.3558823e-07 6.5130725e-08 -5.48034e-06 -198.2925 0 19400 -198.2925 -198.2925 -3.0338984e-06 -1.7921637e-06 1.2219818e-06 -8.5315135e-06 -198.2925 0 19500 -198.2925 -198.2925 2.3386319e-09 3.1735979e-09 2.3061562e-09 1.5361415e-09 -198.2925 0 19550 -198.2925 -198.2925 -1.2814419e-09 -3.5383463e-10 -4.3380084e-09 8.475172e-10 -198.2925 0 Loop time of 12.9353 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292254175 -198.292497086 -198.292497086 Force two-norm initial, final = 0.377837 1.66897e-11 Force max component initial, final = 0.272775 1.39204e-11 Final line search alpha, max atom move = 1 1.39204e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 90.13 Neigh | 0.27709 | 0.27709 | 0.27709 | 0.0 | 2.14 Comm | 0.30334 | 0.30334 | 0.30334 | 0.0 | 2.35 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.01 Other | | 0.6939 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 19550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19550 -198.30214 -198.30214 -4.3225568 83.294841 -75.672354 -20.590158 -198.30214 0 19600 -198.30228 -198.30228 -1.1704125 -1.9671184 -1.60925 0.065131061 -198.30228 0 19700 -198.30228 -198.30228 -0.24331923 -0.14449096 -0.32256587 -0.26290087 -198.30228 0 19800 -198.30228 -198.30228 -0.10071178 -0.12194546 -0.049390776 -0.13079911 -198.30228 0 19900 -198.30228 -198.30228 -0.019484501 -0.030727074 -0.020971668 -0.0067547621 -198.30228 0 20000 -198.30228 -198.30228 -0.0026169513 -0.0080624276 -0.0076522255 0.0078637992 -198.30228 0 20058 -198.30228 -198.30228 -3.4418708e-05 9.705812e-05 -8.1020503e-05 -0.00011929374 -198.30228 0 Loop time of 8.47103 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.30214164 -198.302281847 -198.302281847 Force two-norm initial, final = 0.367294 6.3632e-07 Force max component initial, final = 0.267202 3.82698e-07 Final line search alpha, max atom move = 1 3.82698e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.631 | 7.631 | 7.631 | 0.0 | 90.08 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 1.44 Comm | 0.25951 | 0.25951 | 0.25951 | 0.0 | 3.06 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.4572 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 20058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20058 -198.29932 -198.29932 1.3057742 75.24333 -77.692549 6.3665419 -198.29932 0 20100 -198.29942 -198.29942 0.37578353 0.83152563 1.5434624 -1.2476374 -198.29942 0 20200 -198.29942 -198.29942 -0.031104066 0.18941221 0.067838047 -0.35056246 -198.29942 0 20300 -198.29942 -198.29942 -0.089371404 -0.069070253 -0.036725261 -0.1623187 -198.29942 0 20400 -198.29942 -198.29942 -0.055772171 -0.078693199 -0.10778007 0.019156757 -198.29942 0 20500 -198.29942 -198.29942 0.0020600499 0.029406722 -0.010413872 -0.0128127 -198.29942 0 20600 -198.29942 -198.29942 4.0171565e-05 5.127034e-05 7.2189009e-06 6.2025453e-05 -198.29942 0 20700 -198.29942 -198.29942 5.9611413e-07 -3.5973744e-06 4.703957e-07 4.9153211e-06 -198.29942 0 20753 -198.29942 -198.29942 -3.0418185e-09 -7.4751149e-11 7.3879671e-08 -8.2930376e-08 -198.29942 0 Loop time of 11.4303 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.299323643 -198.299421767 -198.299421767 Force two-norm initial, final = 0.347626 7.40203e-10 Force max component initial, final = 0.249224 2.66023e-10 Final line search alpha, max atom move = 1 2.66023e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 92.70 Neigh | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.96 Comm | 0.18973 | 0.18973 | 0.18973 | 0.0 | 1.66 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 0.5341 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23105 ave 23105 max 23105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23105 Ave neighs/atom = 199.181 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 : 20753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20753 -198.28087 -198.28087 8.1693176 61.159546 -76.683426 40.031833 -198.28087 0 20800 -198.28108 -198.28108 2.5611599 2.6012116 1.599443 3.4828251 -198.28108 0 20900 -198.28111 -198.28111 0.94423495 1.5625692 0.79880068 0.47133496 -198.28111 0 21000 -198.28111 -198.28111 0.028435265 0.057387804 -0.2436862 0.27160419 -198.28111 0 21100 -198.28111 -198.28111 0.010172772 0.055735789 0.0094622581 -0.034679731 -198.28111 0 21200 -198.28111 -198.28111 -0.014973275 -0.018717453 -0.009588768 -0.016613603 -198.28111 0 21300 -198.28111 -198.28111 -0.0007959881 -0.0014026366 0.00046364854 -0.0014489762 -198.28111 0 21400 -198.28111 -198.28111 -1.2350563e-06 -8.4387789e-07 2.1112167e-06 -4.9725076e-06 -198.28111 0 21463 -198.28111 -198.28111 7.504537e-08 -4.6230366e-09 1.8135499e-07 4.8404156e-08 -198.28111 0 Loop time of 12.2889 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.280874653 -198.281110562 -198.281110562 Force two-norm initial, final = 0.341025 1.09351e-09 Force max component initial, final = 0.245989 5.81988e-10 Final line search alpha, max atom move = 1 5.81988e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 86.85 Neigh | 0.63309 | 0.63309 | 0.63309 | 0.0 | 5.15 Comm | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.98 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.01 Other | | 0.7371 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23249 ave 23249 max 23249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23249 Ave neighs/atom = 200.422 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21463 -198.24532 -198.24532 15.729183 42.146674 -72.77073 77.811605 -198.24532 0 21500 -198.24592 -198.24592 -0.15425987 -3.3011413 4.3409109 -1.5025492 -198.24592 0 21600 -198.24596 -198.24596 0.76682992 1.6469881 0.015276046 0.63822564 -198.24596 0 21700 -198.24596 -198.24596 0.012345022 -0.010311748 0.013496182 0.033850633 -198.24596 0 21800 -198.24596 -198.24596 0.0052676451 0.0047014182 0.008588404 0.002513113 -198.24596 0 21830 -198.24596 -198.24596 0.0036708416 0.0017761694 0.014256702 -0.0050203462 -198.24596 0 Loop time of 6.2761 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 = -198.245319058 -198.245959996 -198.245959996 Force two-norm initial, final = 0.371474 4.96444e-05 Force max component initial, final = 0.24962 4.57539e-05 Final line search alpha, max atom move = 1 4.57539e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6705 | 5.6705 | 5.6705 | 0.0 | 90.35 Neigh | 0.21711 | 0.21711 | 0.21711 | 0.0 | 3.46 Comm | 0.094869 | 0.094869 | 0.094869 | 0.0 | 1.51 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.017041 | 0.017041 | 0.017041 | 0.0 | 0.27 Other | | 0.2765 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23312 ave 23312 max 23312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23312 Ave neighs/atom = 200.966 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 : 21830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21830 -198.19304 -198.19304 23.282815 20.093754 -66.42191 116.1766 -198.19304 0 21900 -198.1943 -198.1943 -3.6550856 -2.71653 -2.7664367 -5.4822902 -198.1943 0 22000 -198.19434 -198.19434 -0.26065527 -0.25964193 -0.20820419 -0.31411967 -198.19434 0 22100 -198.19434 -198.19434 -0.31143137 -0.13859381 -0.0038123342 -0.79188795 -198.19434 0 22200 -198.19434 -198.19434 -0.061981243 -0.057595248 -0.039399165 -0.088949316 -198.19434 0 22300 -198.19434 -198.19434 -0.010886479 -0.0069133718 -0.011337514 -0.014408549 -198.19434 0 22400 -198.19434 -198.19434 0.0017795194 0.0021913739 0.0011187027 0.0020284816 -198.19434 0 22450 -198.19434 -198.19434 -5.5328149e-05 0.00026166579 0.00046295068 -0.00089060092 -198.19434 0 Loop time of 10.8146 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193035688 -198.194340354 -198.194340354 Force two-norm initial, final = 0.441408 3.3383e-06 Force max component initial, final = 0.37273 2.85676e-06 Final line search alpha, max atom move = 1 2.85676e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3479 | 9.3479 | 9.3479 | 0.0 | 86.44 Neigh | 0.63669 | 0.63669 | 0.63669 | 0.0 | 5.89 Comm | 0.31297 | 0.31297 | 0.31297 | 0.0 | 2.89 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.20 Other | | 0.4951 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 Neighbor list builds = 147 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22450 -198.12622 -198.12622 30.085702 -2.6329462 -58.439367 151.32942 -198.12622 0 22500 -198.12821 -198.12821 4.2825873 7.5878235 7.8074189 -2.5474805 -198.12821 0 22600 -198.1283 -198.1283 -2.4529351 -2.3418834 -0.24660574 -4.7703161 -198.1283 0 22700 -198.12832 -198.12832 0.83717626 0.62392519 1.0945903 0.79301333 -198.12832 0 22800 -198.12833 -198.12833 -0.018114634 -0.068793155 0.33037389 -0.31592464 -198.12833 0 22900 -198.12833 -198.12833 0.0014329654 -0.018633263 -0.00030146256 0.023233622 -198.12833 0 23000 -198.12833 -198.12833 0.00023923203 -4.8221703e-05 -0.00098980161 0.0017557194 -198.12833 0 23100 -198.12833 -198.12833 0.00031754847 0.00099199772 0.00041613772 -0.00045549002 -198.12833 0 23200 -198.12833 -198.12833 -2.1135407e-07 -2.5248902e-07 -3.7108181e-07 -1.0491373e-08 -198.12833 0 23300 -198.12833 -198.12833 -3.4250551e-09 -9.9809867e-09 -2.0302079e-08 2.0007901e-08 -198.12833 0 23400 -198.12833 -198.12833 5.7248302e-11 -2.6798373e-10 6.6073804e-10 -2.210094e-10 -198.12833 0 23500 -198.12833 -198.12833 1.9129009e-10 7.1376124e-10 4.5840264e-10 -5.982936e-10 -198.12833 0 23575 -198.12833 -198.12833 -1.5477095e-09 -1.0733686e-09 -1.0126381e-09 -2.5571219e-09 -198.12833 0 Loop time of 19.6433 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.126221109 -198.128325912 -198.128325912 Force two-norm initial, final = 0.530653 9.50644e-12 Force max component initial, final = 0.48558 8.20323e-12 Final line search alpha, max atom move = 1 8.20323e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.223 | 17.223 | 17.223 | 0.0 | 87.68 Neigh | 1.0676 | 1.0676 | 1.0676 | 0.0 | 5.43 Comm | 0.44639 | 0.44639 | 0.44639 | 0.0 | 2.27 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.12 Other | | 0.8838 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 235 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23575 -198.04863 -198.04863 41.402531 -12.612947 -44.676681 181.49722 -198.04863 0 23600 -198.05097 -198.05097 12.730933 18.018593 13.630795 6.5434107 -198.05097 0 23700 -198.05147 -198.05147 -2.2971172 -4.2308676 -3.5172747 0.85679057 -198.05147 0 23800 -198.05153 -198.05153 -1.7027809 -4.1127993 -1.6137991 0.61825564 -198.05153 0 23900 -198.05153 -198.05153 0.50212305 0.076735479 1.0833251 0.34630854 -198.05153 0 24000 -198.05153 -198.05153 -0.012291451 -0.0095149892 -0.013573242 -0.013786123 -198.05153 0 24100 -198.05153 -198.05153 4.1033193e-05 -0.0037443594 -0.00042802405 0.004295483 -198.05153 0 24200 -198.05153 -198.05153 -1.0932253e-06 6.8353212e-06 -2.986482e-06 -7.128515e-06 -198.05153 0 24300 -198.05153 -198.05153 2.7652052e-07 2.8445541e-08 1.6367818e-06 -8.3566577e-07 -198.05153 0 24400 -198.05153 -198.05153 -1.217731e-07 7.6901334e-07 -1.1605494e-06 2.6216731e-08 -198.05153 0 24500 -198.05153 -198.05153 -2.0298179e-09 -7.866941e-10 -2.5742455e-09 -2.728514e-09 -198.05153 0 24600 -198.05153 -198.05153 -4.8060433e-10 -1.5810804e-09 3.7870289e-10 -2.3943546e-10 -198.05153 0 24700 -198.05153 -198.05153 3.3088741e-10 7.439314e-10 1.8182836e-10 6.6902481e-11 -198.05153 0 24755 -198.05153 -198.05153 1.1509373e-10 1.0150256e-10 1.8032612e-10 6.3452521e-11 -198.05153 0 Loop time of 20.3948 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048631564 -198.051531099 -198.051531099 Force two-norm initial, final = 0.613522 9.21113e-13 Force max component initial, final = 0.582492 5.78952e-13 Final line search alpha, max atom move = 1 5.78952e-13 Iterations, force evaluations = 1180 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 87.79 Neigh | 0.89173 | 0.89173 | 0.89173 | 0.0 | 4.37 Comm | 0.42328 | 0.42328 | 0.42328 | 0.0 | 2.08 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.051218 | 0.051218 | 0.051218 | 0.0 | 0.25 Other | | 1.124 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 214 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24755 -197.96533 -197.96533 62.399341 -26.228199 -29.734963 243.16118 -197.96533 0 24800 -197.96905 -197.96905 0.9243412 2.071318 5.1071328 -4.4054272 -197.96905 0 24900 -197.96937 -197.96937 -10.32761 -13.662702 -11.797898 -5.5222283 -197.96937 0 25000 -197.9694 -197.9694 -0.13279973 -0.14987565 -0.21221387 -0.036309662 -197.9694 0 25100 -197.9694 -197.9694 0.015438701 0.05827409 0.34017818 -0.35213616 -197.9694 0 25200 -197.9694 -197.9694 -0.82945587 -1.0923245 -0.63711458 -0.75892856 -197.9694 0 25300 -197.9694 -197.9694 0.041258464 -0.0072677041 -0.055737979 0.18678108 -197.9694 0 25400 -197.9694 -197.9694 0.059015464 0.022518354 0.14252841 0.011999626 -197.9694 0 25500 -197.96941 -197.96941 0.19460105 0.14890111 0.15916825 0.27573379 -197.96941 0 25600 -197.96941 -197.96941 0.00024899766 0.000257461 -0.00042970463 0.00091923661 -197.96941 0 25700 -197.96941 -197.96941 9.5421094e-06 9.9391347e-06 1.1749068e-05 6.9381259e-06 -197.96941 0 25731 -197.96941 -197.96941 -8.3680167e-07 -1.5814504e-06 -1.7588468e-06 8.2989217e-07 -197.96941 0 Loop time of 17.1712 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 = -197.965330241 -197.969405094 -197.969405094 Force two-norm initial, final = 0.802716 1.33356e-08 Force max component initial, final = 0.780602 5.64882e-09 Final line search alpha, max atom move = 1 5.64882e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.868 | 14.868 | 14.868 | 0.0 | 86.59 Neigh | 1.0582 | 1.0582 | 1.0582 | 0.0 | 6.16 Comm | 0.31657 | 0.31657 | 0.31657 | 0.0 | 1.84 Output | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.10 Modify | 0.022394 | 0.022394 | 0.022394 | 0.0 | 0.13 Other | | 0.8895 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 233 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25731 -197.88146 -197.88146 57.3705 -34.664615 -26.716923 233.49304 -197.88146 0 25800 -197.88567 -197.88567 2.3065648 -2.8705355 3.267692 6.522538 -197.88567 0 25900 -197.88582 -197.88582 6.8671159 6.4776666 8.0755449 6.0481361 -197.88582 0 26000 -197.88585 -197.88585 -4.4420905 -4.7202231 -7.4071494 -1.1988989 -197.88585 0 26100 -197.88586 -197.88586 -0.8521514 -1.3678353 -1.1472137 -0.041405252 -197.88586 0 26200 -197.88586 -197.88586 0.37981241 0.4286183 0.21407804 0.49674088 -197.88586 0 26300 -197.88586 -197.88586 0.013908387 0.20960749 0.042212485 -0.21009481 -197.88586 0 26400 -197.88586 -197.88586 -0.1602284 -0.12521169 -0.19205731 -0.16341621 -197.88586 0 26500 -197.88586 -197.88586 -0.014521119 -0.020542482 -0.0088806782 -0.014140197 -197.88586 0 26600 -197.88586 -197.88586 -0.00050880881 -0.00053669544 -0.00052833461 -0.00046139637 -197.88586 0 26630 -197.88586 -197.88586 5.7719141e-05 6.0434921e-05 2.9689766e-05 8.3032735e-05 -197.88586 0 Loop time of 16.7674 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.881458036 -197.885862251 -197.885862251 Force two-norm initial, final = 0.775457 5.44904e-07 Force max component initial, final = 0.749868 2.66608e-07 Final line search alpha, max atom move = 1 2.66608e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 79.29 Neigh | 2.0633 | 2.0633 | 2.0633 | 0.0 | 12.31 Comm | 0.38839 | 0.38839 | 0.38839 | 0.0 | 2.32 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.01 Other | | 1.018 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 393 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26630 -197.80097 -197.80097 50.037012 -43.808768 -21.938965 215.85877 -197.80097 0 26700 -197.80446 -197.80446 -1.3770811 -3.2274354 2.4690517 -3.3728596 -197.80446 0 26800 -197.80455 -197.80455 0.22152528 0.73772268 0.30565431 -0.37880114 -197.80455 0 26900 -197.80455 -197.80455 0.16901668 -0.14402626 0.086721819 0.56435447 -197.80455 0 27000 -197.80455 -197.80455 0.041498817 0.028815228 0.063373666 0.032307558 -197.80455 0 27100 -197.80455 -197.80455 -0.077945954 -0.03960955 -0.1102951 -0.083933211 -197.80455 0 27200 -197.80455 -197.80455 -0.023592972 -0.016634542 -0.033573281 -0.020571091 -197.80455 0 27300 -197.80455 -197.80455 -0.0022766623 -0.0016100828 -0.0053204935 0.00010058939 -197.80455 0 27351 -197.80455 -197.80455 -5.0715514e-07 -1.6302177e-05 2.1893619e-05 -7.112907e-06 -197.80455 0 Loop time of 12.3838 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.800965732 -197.80455381 -197.80455381 Force two-norm initial, final = 0.724076 3.12545e-07 Force max component initial, final = 0.693552 7.03672e-08 Final line search alpha, max atom move = 0.5 3.51836e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 89.35 Neigh | 0.55899 | 0.55899 | 0.55899 | 0.0 | 4.51 Comm | 0.17429 | 0.17429 | 0.17429 | 0.0 | 1.41 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021806 | 0.021806 | 0.021806 | 0.0 | 0.18 Other | | 0.5637 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 27351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27351 -197.72449 -197.72449 36.191538 -65.169098 -20.314844 194.05856 -197.72449 0 27400 -197.7273 -197.7273 0.89573651 0.77681857 -1.7721602 3.6825512 -197.7273 0 27500 -197.72741 -197.72741 2.1360887 0.41821219 -1.290641 7.280695 -197.72741 0 27600 -197.72746 -197.72746 1.2874155 2.3559568 2.2826525 -0.77636274 -197.72746 0 27700 -197.72747 -197.72747 -0.70378606 -0.30413284 -0.46403124 -1.3431941 -197.72747 0 27800 -197.72747 -197.72747 -0.015383162 -0.042498146 0.0086641559 -0.012315496 -197.72747 0 27900 -197.72747 -197.72747 -0.021277912 0.028099498 0.010531511 -0.10246475 -197.72747 0 28000 -197.72747 -197.72747 -0.0077563905 -0.0061827112 -0.010305701 -0.0067807587 -197.72747 0 28100 -197.72747 -197.72747 -0.05822048 0.068873565 -0.0044636005 -0.2390714 -197.72747 0 28200 -197.72747 -197.72747 0.00024341985 0.0037928534 -0.00070021543 -0.0023623785 -197.72747 0 28300 -197.72747 -197.72747 2.6113599e-06 1.0751332e-05 1.1838301e-06 -4.1010826e-06 -197.72747 0 28400 -197.72747 -197.72747 8.6710893e-07 2.5951814e-06 4.0233884e-06 -4.0172429e-06 -197.72747 0 28500 -197.72747 -197.72747 -2.2829477e-09 2.6034811e-09 -7.45416e-09 -1.9981642e-09 -197.72747 0 28600 -197.72747 -197.72747 -1.8404851e-09 -5.1607426e-09 -5.3234079e-10 1.7162812e-10 -197.72747 0 28605 -197.72747 -197.72747 1.0577928e-09 2.5103418e-09 2.4724133e-09 -1.8093766e-09 -197.72747 0 Loop time of 22.1924 on 1 procs for 1254 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.724486308 -197.727466978 -197.727466978 Force two-norm initial, final = 0.67319 1.32287e-11 Force max component initial, final = 0.623725 8.07265e-12 Final line search alpha, max atom move = 1 8.07265e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.926 | 18.926 | 18.926 | 0.0 | 85.28 Neigh | 1.6557 | 1.6557 | 1.6557 | 0.0 | 7.46 Comm | 0.47181 | 0.47181 | 0.47181 | 0.0 | 2.13 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.002593 | 0.002593 | 0.002593 | 0.0 | 0.01 Other | | 1.136 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 Neighbor list builds = 342 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28605 -197.65391 -197.65391 33.869253 -62.979605 -14.86926 179.45662 -197.65391 0 28700 -197.65637 -197.65637 0.23359628 1.3135276 7.4712952 -8.084034 -197.65637 0 28800 -197.65639 -197.65639 -1.0275646 -0.92683445 -1.3370223 -0.818837 -197.65639 0 28900 -197.65639 -197.65639 -0.038729794 -0.0012841814 -0.055292031 -0.059613171 -197.65639 0 29000 -197.65639 -197.65639 -0.0064733865 0.0060707022 -0.014745053 -0.010745808 -197.65639 0 29100 -197.65639 -197.65639 0.027904745 0.05748469 0.0085947172 0.017634829 -197.65639 0 29200 -197.65639 -197.65639 0.0085803291 -0.0097360435 0.019902102 0.015574929 -197.65639 0 29261 -197.65639 -197.65639 -0.017410957 -0.0034195423 -0.018615365 -0.030197964 -197.65639 0 Loop time of 11.306 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 = -197.65391002 -197.656390243 -197.656390243 Force two-norm initial, final = 0.624093 0.000118143 Force max component initial, final = 0.576949 9.707e-05 Final line search alpha, max atom move = 1 9.707e-05 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.865 | 9.865 | 9.865 | 0.0 | 87.25 Neigh | 0.60812 | 0.60812 | 0.60812 | 0.0 | 5.38 Comm | 0.18405 | 0.18405 | 0.18405 | 0.0 | 1.63 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.01 Other | | 0.6473 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 29261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29261 -197.59137 -197.59137 30.540343 -57.04203 -10.318194 158.98125 -197.59137 0 29300 -197.59316 -197.59316 -2.719497 -4.2169975 1.7481616 -5.6896551 -197.59316 0 29400 -197.59326 -197.59326 5.2070259 7.3355956 1.558896 6.726586 -197.59326 0 29500 -197.59327 -197.59327 -0.28314186 -0.40032212 -0.27533262 -0.17377083 -197.59327 0 29600 -197.59327 -197.59327 -0.052502393 -0.080807854 -0.024195218 -0.052504108 -197.59327 0 29700 -197.59327 -197.59327 0.023467064 0.0067142291 0.022724598 0.040962364 -197.59327 0 29800 -197.59327 -197.59327 0.0013826268 -0.0016288738 0.0027480465 0.0030287077 -197.59327 0 29900 -197.59327 -197.59327 0.00034526276 0.00043871341 0.00077490349 -0.00017782861 -197.59327 0 30000 -197.59327 -197.59327 7.8263962e-08 5.6011812e-07 6.4003914e-07 -9.6536537e-07 -197.59327 0 30027 -197.59327 -197.59327 1.5611184e-08 -1.5570835e-06 1.4868866e-06 1.1703044e-07 -197.59327 0 Loop time of 13.2589 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.591372476 -197.593273559 -197.593273559 Force two-norm initial, final = 0.553472 6.9473e-09 Force max component initial, final = 0.511254 5.00943e-09 Final line search alpha, max atom move = 1 5.00943e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.522 | 11.522 | 11.522 | 0.0 | 86.90 Neigh | 0.84742 | 0.84742 | 0.84742 | 0.0 | 6.39 Comm | 0.24826 | 0.24826 | 0.24826 | 0.0 | 1.87 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.01 Other | | 0.6399 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 166 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30027 -197.53913 -197.53913 13.72001 -70.507989 -7.7035545 119.37157 -197.53913 0 30100 -197.54028 -197.54028 5.4462688 4.7268004 7.2671753 4.3448306 -197.54028 0 30200 -197.54032 -197.54032 -1.3572026 -3.7613868 -0.64031582 0.33009499 -197.54032 0 30300 -197.54033 -197.54033 0.38675047 0.61559104 0.70068902 -0.15602866 -197.54033 0 30400 -197.54033 -197.54033 0.10541895 -0.050635472 0.32022193 0.046670387 -197.54033 0 30500 -197.54033 -197.54033 0.1904632 0.24995243 -0.023016383 0.34445357 -197.54033 0 30600 -197.54033 -197.54033 0.079491635 0.13676156 0.1103833 -0.008669962 -197.54033 0 30700 -197.54033 -197.54033 0.0024404258 0.034728883 0.085725602 -0.11313321 -197.54033 0 30800 -197.54033 -197.54033 0.0011166475 0.00041747687 -0.0038719943 0.00680446 -197.54033 0 30900 -197.54033 -197.54033 -3.6479335e-05 -0.00015661956 0.00020014458 -0.00015296303 -197.54033 0 30911 -197.54033 -197.54033 1.0777175e-05 1.5931511e-05 -0.00032071978 0.00033711979 -197.54033 0 Loop time of 15.4301 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539134423 -197.540331198 -197.540331198 Force two-norm initial, final = 0.454065 5.13783e-06 Force max component initial, final = 0.383968 1.14462e-06 Final line search alpha, max atom move = 1 1.14462e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.195 | 13.195 | 13.195 | 0.0 | 85.51 Neigh | 1.0355 | 1.0355 | 1.0355 | 0.0 | 6.71 Comm | 0.37578 | 0.37578 | 0.37578 | 0.0 | 2.44 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.01 Other | | 0.822 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30911 -197.49842 -197.49842 14.062681 -49.861316 -4.5828587 96.632217 -197.49842 0 31000 -197.49914 -197.49914 1.3084079 4.3126757 -0.61899775 0.23154579 -197.49914 0 31100 -197.49915 -197.49915 0.69251089 0.52193102 0.70042179 0.85517985 -197.49915 0 31200 -197.49915 -197.49915 0.49895298 0.36813161 0.36521668 0.76351064 -197.49915 0 31300 -197.49915 -197.49915 0.017672105 0.012526762 0.069691496 -0.029201942 -197.49915 0 31400 -197.49915 -197.49915 0.0031722807 0.0011793636 0.0019210883 0.00641639 -197.49915 0 31500 -197.49915 -197.49915 -6.2777075e-06 -1.2504914e-05 4.6990611e-05 -5.3318819e-05 -197.49915 0 31600 -197.49915 -197.49915 3.0555265e-07 -2.6976413e-06 -2.6219145e-06 6.2362137e-06 -197.49915 0 31700 -197.49915 -197.49915 -1.4848891e-07 9.4326832e-09 -1.6900196e-07 -2.8589744e-07 -197.49915 0 31800 -197.49915 -197.49915 8.1875326e-10 1.9489181e-09 9.8400212e-10 -4.7666042e-10 -197.49915 0 31819 -197.49915 -197.49915 2.5183447e-10 -3.9760429e-11 6.5657365e-10 1.3869019e-10 -197.49915 0 Loop time of 15.4161 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.498417662 -197.499154833 -197.499154833 Force two-norm initial, final = 0.355886 2.27388e-12 Force max component initial, final = 0.310865 2.11233e-12 Final line search alpha, max atom move = 1 2.11233e-12 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.872 | 13.872 | 13.872 | 0.0 | 89.98 Neigh | 0.4318 | 0.4318 | 0.4318 | 0.0 | 2.80 Comm | 0.43495 | 0.43495 | 0.43495 | 0.0 | 2.82 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.01 Other | | 0.6752 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 31819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31819 -197.46975 -197.46975 20.358262 -17.078062 -0.7014932 78.854343 -197.46975 0 31900 -197.47017 -197.47017 0.51642471 1.4760728 0.99264118 -0.91943984 -197.47017 0 32000 -197.47018 -197.47018 1.0031768 1.111705 1.0116751 0.88615043 -197.47018 0 32100 -197.47018 -197.47018 -0.037747854 -0.053623089 -0.052479961 -0.0071405119 -197.47018 0 32200 -197.47018 -197.47018 0.0030546142 -0.0093560822 0.0087450696 0.0097748554 -197.47018 0 32300 -197.47018 -197.47018 0.013287647 0.021020186 0.012583825 0.0062589299 -197.47018 0 32400 -197.47018 -197.47018 6.878584e-05 7.7481418e-05 0.00015292614 -2.4050043e-05 -197.47018 0 32500 -197.47018 -197.47018 7.9974068e-06 5.8419637e-06 8.1419521e-06 1.0008304e-05 -197.47018 0 32600 -197.47018 -197.47018 6.2187704e-09 -5.7723523e-08 2.7169108e-08 4.9210726e-08 -197.47018 0 32680 -197.47018 -197.47018 -4.0316422e-10 -8.2847118e-11 -3.4394422e-10 -7.8270132e-10 -197.47018 0 Loop time of 14.4767 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.469749157 -197.470179591 -197.470179591 Force two-norm initial, final = 0.263729 6.42278e-12 Force max component initial, final = 0.253705 2.51821e-12 Final line search alpha, max atom move = 1 2.51821e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.061 | 13.061 | 13.061 | 0.0 | 90.22 Neigh | 0.40863 | 0.40863 | 0.40863 | 0.0 | 2.82 Comm | 0.18238 | 0.18238 | 0.18238 | 0.0 | 1.26 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.018801 | 0.018801 | 0.018801 | 0.0 | 0.13 Other | | 0.8053 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 32680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32680 -197.45341 -197.45341 -12.507512 -22.409966 -41.151934 26.039363 -197.45341 0 32700 -197.45349 -197.45349 -0.23248848 -0.069477362 -0.43349346 -0.19449462 -197.45349 0 32800 -197.4535 -197.4535 0.39556383 0.67515003 0.39516696 0.1163745 -197.4535 0 32900 -197.4535 -197.4535 -0.27495795 -0.58429019 -0.63978847 0.39920481 -197.4535 0 33000 -197.4535 -197.4535 0.087480464 -0.016780029 0.075927022 0.2032944 -197.4535 0 33100 -197.4535 -197.4535 -0.037196697 -0.088288274 -0.025816134 0.0025143156 -197.4535 0 33200 -197.4535 -197.4535 -0.016050506 0.017455213 -0.033888518 -0.031718214 -197.4535 0 33300 -197.4535 -197.4535 -0.010128823 -0.027890895 -0.00086381583 -0.0016317575 -197.4535 0 33400 -197.4535 -197.4535 -7.3244675e-05 -0.00015998242 1.3069968e-05 -7.2821568e-05 -197.4535 0 Loop time of 11.6771 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.45340711 -197.453498295 -197.453498295 Force two-norm initial, final = 0.173784 5.82025e-06 Force max component initial, final = 0.132422 1.22691e-06 Final line search alpha, max atom move = 1 1.22691e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 91.77 Neigh | 0.034511 | 0.034511 | 0.034511 | 0.0 | 0.30 Comm | 0.19107 | 0.19107 | 0.19107 | 0.0 | 1.64 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.7338 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 33400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33400 -197.45134 -197.45134 -7.8975522 -17.841562 -1.3894437 -4.4616509 -197.45134 0 33500 -197.45136 -197.45136 -2.0128049 -1.3814988 -2.2745581 -2.3823579 -197.45136 0 33600 -197.45136 -197.45136 -0.056840767 -0.15705872 0.03377713 -0.047240709 -197.45136 0 33700 -197.45136 -197.45136 0.013039263 -0.024918076 0.045559644 0.01847622 -197.45136 0 33800 -197.45136 -197.45136 0.016151334 -0.16094792 0.089055744 0.12034618 -197.45136 0 33900 -197.45136 -197.45136 0.0033910722 0.0030652756 0.0026660663 0.0044418746 -197.45136 0 34000 -197.45136 -197.45136 -0.0010079486 -0.00091515498 -0.00085124591 -0.0012574449 -197.45136 0 34100 -197.45136 -197.45136 0.00050557296 0.00087439263 0.00020001224 0.00044231401 -197.45136 0 34200 -197.45136 -197.45136 -1.3307986e-06 2.0778938e-06 -4.1986984e-06 -1.871591e-06 -197.45136 0 34262 -197.45136 -197.45136 -3.1463215e-09 -4.5021691e-09 -1.7885708e-09 -3.1482247e-09 -197.45136 0 Loop time of 14.2773 on 1 procs for 862 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.451335201 -197.451364111 -197.451364111 Force two-norm initial, final = 0.059666 2.48613e-11 Force max component initial, final = 0.0574086 1.44868e-11 Final line search alpha, max atom move = 1 1.44868e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 91.21 Neigh | 0.21894 | 0.21894 | 0.21894 | 0.0 | 1.53 Comm | 0.21299 | 0.21299 | 0.21299 | 0.0 | 1.49 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.01 Other | | 0.8213 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 34262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34262 -197.46405 -197.46405 11.537912 35.713228 35.543715 -36.643208 -197.46405 0 34300 -197.46411 -197.46411 -1.2249836 2.2781941 2.3800776 -8.3332226 -197.46411 0 34400 -197.46412 -197.46412 -0.22938351 -0.053409886 -0.048334343 -0.58640629 -197.46412 0 34500 -197.46412 -197.46412 0.032767129 -0.071063384 -0.073663182 0.24302795 -197.46412 0 34600 -197.46412 -197.46412 0.080024919 0.043799608 0.043188965 0.15308618 -197.46412 0 34700 -197.46412 -197.46412 -0.011986286 -0.057481758 -0.054239676 0.075762576 -197.46412 0 34800 -197.46412 -197.46412 -0.010296308 -0.003595233 -0.005555752 -0.021737938 -197.46412 0 34900 -197.46412 -197.46412 -0.01764286 -0.017144706 -0.014098002 -0.021685873 -197.46412 0 35000 -197.46412 -197.46412 -0.00026077443 -0.0017537448 0.00052239001 0.00044903147 -197.46412 0 35010 -197.46412 -197.46412 -3.9623605e-05 -0.0011827154 9.2661714e-05 0.00097118291 -197.46412 0 Loop time of 12.5504 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.464047539 -197.464121835 -197.464121835 Force two-norm initial, final = 0.201142 5.67771e-06 Force max component initial, final = 0.117901 3.80531e-06 Final line search alpha, max atom move = 1 3.80531e-06 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 88.44 Neigh | 0.3778 | 0.3778 | 0.3778 | 0.0 | 3.01 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 1.89 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.8329 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 80 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 : 35010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35010 -197.48935 -197.48935 -18.43182 20.457766 0.71109643 -76.464324 -197.48935 0 35100 -197.48969 -197.48969 -0.31223654 -0.44199139 -0.12374367 -0.37097456 -197.48969 0 35200 -197.4897 -197.4897 -0.29350137 -0.57844866 -0.061645379 -0.24041006 -197.4897 0 35300 -197.4897 -197.4897 -0.21099678 0.15178539 -0.10173746 -0.68303827 -197.4897 0 35400 -197.4897 -197.4897 -0.011938927 -0.01521066 -0.021853053 0.0012469329 -197.4897 0 35500 -197.4897 -197.4897 0.015611292 -0.00078871564 0.020407307 0.027215285 -197.4897 0 35580 -197.4897 -197.4897 0.015865869 0.020460039 0.011070879 0.016066689 -197.4897 0 Loop time of 9.65695 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.489345235 -197.489698224 -197.489698224 Force two-norm initial, final = 0.257662 9.12063e-05 Force max component initial, final = 0.246041 6.5821e-05 Final line search alpha, max atom move = 1 6.5821e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6916 | 8.6916 | 8.6916 | 0.0 | 90.00 Neigh | 0.30463 | 0.30463 | 0.30463 | 0.0 | 3.15 Comm | 0.22045 | 0.22045 | 0.22045 | 0.0 | 2.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.4389 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 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 : 35580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35580 -197.52606 -197.52606 -17.233985 33.692533 5.6189844 -91.013473 -197.52606 0 35600 -197.52661 -197.52661 -0.55794314 -0.48696538 -3.2412 2.054336 -197.52661 0 35700 -197.5267 -197.5267 -0.054725982 0.77273244 -1.2691052 0.33219478 -197.5267 0 35800 -197.5267 -197.5267 -0.24089464 0.066878499 -0.42451334 -0.36504908 -197.5267 0 35900 -197.5267 -197.5267 0.021892253 0.031820669 0.027401729 0.0064543618 -197.5267 0 36000 -197.5267 -197.5267 -6.5693702e-05 -0.0024021366 0.0019978555 0.00020719992 -197.5267 0 36100 -197.5267 -197.5267 1.0702838e-06 7.8477633e-07 5.6468621e-07 1.8613888e-06 -197.5267 0 36132 -197.5267 -197.5267 3.8359812e-07 3.2509819e-07 2.4220322e-07 5.8349296e-07 -197.5267 0 Loop time of 9.42302 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.526055122 -197.526696995 -197.526696995 Force two-norm initial, final = 0.31802 2.32359e-09 Force max component initial, final = 0.292814 1.87737e-09 Final line search alpha, max atom move = 1 1.87737e-09 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3417 | 8.3417 | 8.3417 | 0.0 | 88.52 Neigh | 0.39893 | 0.39893 | 0.39893 | 0.0 | 4.23 Comm | 0.27325 | 0.27325 | 0.27325 | 0.0 | 2.90 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.01 Other | | 0.4078 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 36132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36132 -197.57335 -197.57335 -21.632909 44.531158 8.5843753 -118.01426 -197.57335 0 36200 -197.57442 -197.57442 -7.6708639 -11.275497 -3.3095729 -8.427522 -197.57442 0 36300 -197.57445 -197.57445 0.11202559 -0.47115536 -0.036724773 0.8439569 -197.57445 0 36400 -197.57445 -197.57445 0.23791528 0.17998228 0.49098545 0.042778119 -197.57445 0 36500 -197.57445 -197.57445 0.031513321 0.021665989 0.094277986 -0.021404013 -197.57445 0 36600 -197.57445 -197.57445 0.0010894524 -0.0030186483 0.0081294613 -0.0018424556 -197.57445 0 36700 -197.57445 -197.57445 7.3765834e-05 4.3711056e-05 0.00019418807 -1.6601621e-05 -197.57445 0 36800 -197.57445 -197.57445 0.0007276265 -0.00027515712 0.00030417625 0.0021538604 -197.57445 0 36900 -197.57445 -197.57445 9.9214307e-08 -2.5150258e-07 -1.5275628e-06 2.0767083e-06 -197.57445 0 37000 -197.57445 -197.57445 2.6587359e-08 8.6430302e-08 4.6703183e-08 -5.3371408e-08 -197.57445 0 37100 -197.57445 -197.57445 -1.3117371e-08 -1.7722216e-08 -1.3817692e-08 -7.8122042e-09 -197.57445 0 Loop time of 16.5095 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.573350398 -197.574454809 -197.574454809 Force two-norm initial, final = 0.413604 7.66616e-11 Force max component initial, final = 0.379628 5.69902e-11 Final line search alpha, max atom move = 1 5.69902e-11 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 89.15 Neigh | 0.54741 | 0.54741 | 0.54741 | 0.0 | 3.32 Comm | 0.36173 | 0.36173 | 0.36173 | 0.0 | 2.19 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.13 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 0.8601 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 37100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37100 -197.63107 -197.63107 -26.042148 61.116032 3.2974845 -142.53996 -197.63107 0 37200 -197.6327 -197.6327 -2.3928396 -2.8920273 -5.7080166 1.421525 -197.6327 0 37300 -197.63272 -197.63272 -0.048344341 -0.10137578 -0.10714217 0.063484924 -197.63272 0 37400 -197.63272 -197.63272 -0.046003388 -0.018807224 -0.075450785 -0.043752156 -197.63272 0 37500 -197.63272 -197.63272 0.0067744906 0.012038962 0.0039202388 0.0043642706 -197.63272 0 37600 -197.63272 -197.63272 -6.6077986e-05 -0.00013242873 -0.0013671267 0.0013013214 -197.63272 0 37700 -197.63272 -197.63272 -0.00017408644 -0.00015278868 -0.00039234454 2.287391e-05 -197.63272 0 37800 -197.63272 -197.63272 -2.2801056e-06 1.318085e-06 -1.5287789e-06 -6.629623e-06 -197.63272 0 37900 -197.63272 -197.63272 7.9138852e-10 2.8016421e-09 -1.4854983e-09 1.0580217e-09 -197.63272 0 38000 -197.63272 -197.63272 -1.3326654e-09 1.8240731e-09 -1.2502809e-09 -4.5717884e-09 -197.63272 0 38065 -197.63272 -197.63272 6.9295499e-11 1.1730906e-09 -1.2016694e-10 -8.4503714e-10 -197.63272 0 Loop time of 16.5154 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.63107097 -197.632724458 -197.632724458 Force two-norm initial, final = 0.507207 5.18614e-12 Force max component initial, final = 0.458438 3.77126e-12 Final line search alpha, max atom move = 1 3.77126e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.496 | 14.496 | 14.496 | 0.0 | 87.77 Neigh | 0.72417 | 0.72417 | 0.72417 | 0.0 | 4.38 Comm | 0.43357 | 0.43357 | 0.43357 | 0.0 | 2.63 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0020106 | 0.0020106 | 0.0020106 | 0.0 | 0.01 Other | | 0.8592 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38065 -197.69847 -197.69847 -30.181111 66.970861 5.9872978 -163.50149 -197.69847 0 38100 -197.70052 -197.70052 -0.30351898 1.2989352 -10.121277 7.9117851 -197.70052 0 38200 -197.70068 -197.70068 1.6582322 0.3824034 -1.3634695 5.9557628 -197.70068 0 38300 -197.70069 -197.70069 0.052935155 0.62485425 0.33185059 -0.79789938 -197.70069 0 38400 -197.70069 -197.70069 -0.20957095 -0.21076502 -0.17131837 -0.24662946 -197.70069 0 38500 -197.70069 -197.70069 -0.0034973978 -0.00042135641 -0.0049410502 -0.0051297868 -197.70069 0 38600 -197.70069 -197.70069 -0.00019830064 -0.00016357115 -0.00013359079 -0.00029773997 -197.70069 0 38700 -197.70069 -197.70069 -1.5750632e-05 -1.5962332e-05 -6.7580132e-06 -2.4531552e-05 -197.70069 0 38800 -197.70069 -197.70069 2.4114763e-07 5.8086212e-07 3.5045758e-07 -2.078768e-07 -197.70069 0 38900 -197.70069 -197.70069 2.8961357e-09 3.1411436e-09 2.633614e-09 2.9136495e-09 -197.70069 0 39000 -197.70069 -197.70069 5.6171045e-10 2.3061735e-10 6.8200733e-10 7.7250667e-10 -197.70069 0 39100 -197.70069 -197.70069 8.4480212e-10 8.81492e-10 2.4537509e-09 -8.0083649e-10 -197.70069 0 39120 -197.70069 -197.70069 -1.1611696e-11 -4.807689e-10 -7.1997235e-10 1.1659062e-09 -197.70069 0 Loop time of 18.2114 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.698469765 -197.700692986 -197.700692986 Force two-norm initial, final = 0.578109 4.84432e-12 Force max component initial, final = 0.52574 3.74957e-12 Final line search alpha, max atom move = 1 3.74957e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.006 | 16.006 | 16.006 | 0.0 | 87.89 Neigh | 1.178 | 1.178 | 1.178 | 0.0 | 6.47 Comm | 0.24941 | 0.24941 | 0.24941 | 0.0 | 1.37 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 0.7752 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 212 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39120 -197.77346 -197.77346 -33.153657 61.497551 17.934479 -178.893 -197.77346 0 39200 -197.7761 -197.7761 4.7117549 3.7539875 -0.66872442 11.050002 -197.7761 0 39300 -197.77617 -197.77617 1.1103432 -1.0802239 0.46395775 3.9472957 -197.77617 0 39400 -197.77618 -197.77618 -0.17103568 -0.30849939 -0.20838461 0.0037769638 -197.77618 0 39500 -197.77618 -197.77618 -0.030874441 0.021624495 -0.087949375 -0.026298441 -197.77618 0 39600 -197.77618 -197.77618 -0.026622533 -0.025922512 -0.013043408 -0.040901677 -197.77618 0 39700 -197.77618 -197.77618 -0.010691649 -0.0065779677 -0.020555538 -0.0049414417 -197.77618 0 39800 -197.77618 -197.77618 -0.0040657548 -0.0020694594 -0.0033470138 -0.0067807911 -197.77618 0 39900 -197.77618 -197.77618 0.0062046123 0.0070941079 0.0042291529 0.0072905761 -197.77618 0 40000 -197.77618 -197.77618 2.7606607e-05 2.6553125e-05 2.6235445e-05 3.0031252e-05 -197.77618 0 40100 -197.77618 -197.77618 7.1663736e-06 5.8898973e-06 7.474429e-06 8.1347945e-06 -197.77618 0 40200 -197.77618 -197.77618 -2.0590213e-08 -4.4086715e-11 -7.0591371e-10 -6.1020637e-08 -197.77618 0 40300 -197.77618 -197.77618 -6.6726162e-10 -9.7415885e-10 -4.3705082e-09 3.3428822e-09 -197.77618 0 40400 -197.77618 -197.77618 -4.720239e-09 -5.458916e-09 -6.8756872e-11 -8.6330442e-09 -197.77618 0 40459 -197.77618 -197.77618 1.6259696e-10 9.9637328e-10 -5.2022703e-10 1.1644618e-11 -197.77618 0 Loop time of 23.1579 on 1 procs for 1339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.773456741 -197.776183731 -197.776183731 Force two-norm initial, final = 0.621757 4.65334e-12 Force max component initial, final = 0.575089 3.20143e-12 Final line search alpha, max atom move = 1 3.20143e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 86.88 Neigh | 1.2964 | 1.2964 | 1.2964 | 0.0 | 5.60 Comm | 0.41859 | 0.41859 | 0.41859 | 0.0 | 1.81 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0027907 | 0.0027907 | 0.0027907 | 0.0 | 0.01 Other | | 1.32 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 276 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40459 -197.8533 -197.8533 -52.789497 51.522187 21.92793 -231.81861 -197.8533 0 40500 -197.85677 -197.85677 3.0503652 -30.366913 6.5007869 33.017222 -197.85677 0 40600 -197.85707 -197.85707 -1.42411 -3.1752116 2.407355 -3.5044733 -197.85707 0 40700 -197.85708 -197.85708 -1.1243481 -1.8312116 -0.30244532 -1.2393875 -197.85708 0 40800 -197.85708 -197.85708 0.44357316 0.45971074 0.11856803 0.7524407 -197.85708 0 40900 -197.85708 -197.85708 -0.2474842 -0.53412408 -0.20657702 -0.0017514975 -197.85708 0 41000 -197.85708 -197.85708 -0.017598053 -0.013181919 -0.0075237815 -0.032088459 -197.85708 0 41100 -197.85708 -197.85708 -0.06799375 -0.01540623 -0.16311632 -0.025458695 -197.85708 0 41200 -197.85708 -197.85708 -0.0019839814 -9.6732991e-05 -0.0018523411 -0.00400287 -197.85708 0 41300 -197.85708 -197.85708 -5.7355439e-06 -0.00025291961 0.00014584951 8.9863472e-05 -197.85708 0 41400 -197.85708 -197.85708 -8.6928121e-06 -1.5863212e-05 -1.4412828e-05 4.197603e-06 -197.85708 0 41460 -197.85708 -197.85708 -8.790604e-07 -1.1391104e-06 -1.3215181e-06 -1.765527e-07 -197.85708 0 Loop time of 16.8738 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.853300086 -197.857081284 -197.857081284 Force two-norm initial, final = 0.776825 7.56611e-09 Force max component initial, final = 0.74503 4.24558e-09 Final line search alpha, max atom move = 1 4.24558e-09 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.211 | 15.211 | 15.211 | 0.0 | 90.15 Neigh | 0.65393 | 0.65393 | 0.65393 | 0.0 | 3.88 Comm | 0.30258 | 0.30258 | 0.30258 | 0.0 | 1.79 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.01 Other | | 0.7034 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 135 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41460 -197.93656 -197.93656 -59.485723 36.389131 19.013699 -233.86 -197.93656 0 41500 -197.94022 -197.94022 23.293682 20.403922 14.381505 35.095618 -197.94022 0 41600 -197.94066 -197.94066 -4.8973905 -7.9183673 -14.210909 7.437105 -197.94066 0 41700 -197.94075 -197.94075 4.0258256 3.4787138 2.983237 5.615526 -197.94075 0 41800 -197.94077 -197.94077 -2.4159987 -2.2097923 -1.9052724 -3.1329313 -197.94077 0 41900 -197.94078 -197.94078 0.44086231 1.8695582 -0.12352795 -0.42344331 -197.94078 0 42000 -197.94078 -197.94078 0.12942055 0.12598515 0.0067542774 0.2555222 -197.94078 0 42100 -197.94078 -197.94078 0.0003622614 0.00026459291 0.00035762226 0.00046456904 -197.94078 0 42200 -197.94078 -197.94078 7.1033646e-06 -1.587623e-05 1.8275507e-05 1.8910816e-05 -197.94078 0 42300 -197.94078 -197.94078 4.9271098e-09 -4.7279554e-08 5.0695683e-08 1.13652e-08 -197.94078 0 42400 -197.94078 -197.94078 1.3496438e-08 2.2607353e-08 4.0781444e-09 1.3803816e-08 -197.94078 0 42500 -197.94078 -197.94078 -2.650065e-10 1.0451896e-09 1.7248988e-09 -3.565108e-09 -197.94078 0 42564 -197.94078 -197.94078 5.5261403e-11 -1.5991312e-10 -1.9553994e-10 5.2123727e-10 -197.94078 0 Loop time of 20.5792 on 1 procs for 1104 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 = -197.936563774 -197.940776908 -197.940776908 Force two-norm initial, final = 0.774113 3.72473e-12 Force max component initial, final = 0.751299 1.67487e-12 Final line search alpha, max atom move = 1 1.67487e-12 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.953 | 16.953 | 16.953 | 0.0 | 82.38 Neigh | 2.0777 | 2.0777 | 2.0777 | 0.0 | 10.10 Comm | 0.42944 | 0.42944 | 0.42944 | 0.0 | 2.09 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.10 Modify | 0.0022466 | 0.0022466 | 0.0022466 | 0.0 | 0.01 Other | | 1.097 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 436 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42564 -198.0207 -198.0207 -47.630076 32.314014 27.305517 -202.50976 -198.0207 0 42600 -198.02384 -198.02384 33.993092 20.578322 44.164696 37.236259 -198.02384 0 42700 -198.02417 -198.02417 -4.6899466 -6.6551882 -5.1752763 -2.2393753 -198.02417 0 42800 -198.02422 -198.02422 -2.5242451 -2.9009272 -0.21088073 -4.4609273 -198.02422 0 42900 -198.02424 -198.02424 0.93334801 1.5810967 1.1033271 0.1156202 -198.02424 0 43000 -198.02425 -198.02425 -0.14201352 -0.26552472 -0.15998547 -0.00053038123 -198.02425 0 43100 -198.02425 -198.02425 0.3240656 0.3968508 0.61550381 -0.040157827 -198.02425 0 43200 -198.02425 -198.02425 -0.050595927 -0.098744207 -0.068715086 0.015671514 -198.02425 0 43300 -198.02425 -198.02425 -0.016525762 -0.15842739 -0.06836793 0.17721803 -198.02425 0 43400 -198.02425 -198.02425 -0.0010869312 -0.001796112 -0.0015463418 8.1660328e-05 -198.02425 0 43463 -198.02425 -198.02425 0.00022483786 0.00039675437 0.00023709484 4.0664357e-05 -198.02425 0 Loop time of 17.0917 on 1 procs for 899 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 = -198.020704096 -198.024245974 -198.024245974 Force two-norm initial, final = 0.676395 1.76416e-06 Force max component initial, final = 0.650283 1.27334e-06 Final line search alpha, max atom move = 1 1.27334e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 82.75 Neigh | 1.7524 | 1.7524 | 1.7524 | 0.0 | 10.25 Comm | 0.36419 | 0.36419 | 0.36419 | 0.0 | 2.13 Output | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.12 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 0.8092 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 382 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43463 -198.10023 -198.10023 -45.921934 6.676811 34.570418 -179.01303 -198.10023 0 43500 -198.10297 -198.10297 5.6145204 8.2329071 -4.2668385 12.877493 -198.10297 0 43600 -198.10319 -198.10319 -4.6761796 -8.907976 -8.8532501 3.7326872 -198.10319 0 43700 -198.10322 -198.10322 3.0254088 3.833109 3.4202313 1.8228862 -198.10322 0 43800 -198.10323 -198.10323 -0.060341713 0.010357694 -0.55485982 0.36347699 -198.10323 0 43900 -198.10323 -198.10323 -0.026027759 -0.060149955 -0.025721283 0.0077879606 -198.10323 0 44000 -198.10323 -198.10323 -0.0055110904 -0.0015519701 -0.0063311128 -0.0086501881 -198.10323 0 44100 -198.10323 -198.10323 -0.00015838518 0.00014702296 -0.00011249955 -0.00050967895 -198.10323 0 44200 -198.10323 -198.10323 1.6395968e-05 1.7576122e-05 1.6622399e-05 1.4989384e-05 -198.10323 0 44220 -198.10323 -198.10323 1.3519164e-07 9.2659123e-07 -6.5482669e-07 1.3381038e-07 -198.10323 0 Loop time of 13.6353 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.100232076 -198.103229418 -198.103229418 Force two-norm initial, final = 0.597642 2.66056e-08 Force max component initial, final = 0.574639 5.1035e-09 Final line search alpha, max atom move = 1 5.1035e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.594 | 11.594 | 11.594 | 0.0 | 85.03 Neigh | 1.049 | 1.049 | 1.049 | 0.0 | 7.69 Comm | 0.34585 | 0.34585 | 0.34585 | 0.0 | 2.54 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.01 Other | | 0.6444 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44220 -198.17038 -198.17038 -29.739077 9.7761016 53.305767 -152.2991 -198.17038 0 44300 -198.17251 -198.17251 5.8687827 3.6428625 12.081582 1.8819033 -198.17251 0 44400 -198.17261 -198.17261 -0.28904896 1.8827125 2.9860557 -5.7359151 -198.17261 0 44500 -198.17263 -198.17263 -0.13908165 -0.19174807 0.0211569 -0.24665378 -198.17263 0 44600 -198.17263 -198.17263 0.53453441 0.36708591 0.82168747 0.41482985 -198.17263 0 44700 -198.17263 -198.17263 0.0014016452 0.0075031028 -0.015918118 0.01261995 -198.17263 0 44800 -198.17263 -198.17263 0.024442891 0.031221998 -0.020340707 0.062447381 -198.17263 0 44900 -198.17263 -198.17263 0.0091064748 -0.0086649758 0.017489894 0.018494506 -198.17263 0 45000 -198.17263 -198.17263 5.8529751e-05 -0.00061486385 0.00070100964 8.9443469e-05 -198.17263 0 45100 -198.17263 -198.17263 8.9130622e-06 -1.7987419e-05 4.0537999e-05 4.1886064e-06 -198.17263 0 45200 -198.17263 -198.17263 6.6666218e-09 4.4413168e-09 8.191977e-09 7.3665715e-09 -198.17263 0 45300 -198.17263 -198.17263 -1.5660341e-09 -1.3510271e-09 -1.8727901e-09 -1.4742852e-09 -198.17263 0 45400 -198.17263 -198.17263 6.4442672e-10 9.7470708e-10 6.5028133e-10 3.0829174e-10 -198.17263 0 45500 -198.17263 -198.17263 -1.3104406e-09 -1.3749518e-09 -1.5500268e-09 -1.0063433e-09 -198.17263 0 45503 -198.17263 -198.17263 -1.9236884e-09 -3.3430468e-09 -1.2280307e-09 -1.1999877e-09 -198.17263 0 Loop time of 22.3364 on 1 procs for 1283 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 = -198.17037899 -198.172627674 -198.172627674 Force two-norm initial, final = 0.528798 1.20855e-11 Force max component initial, final = 0.488734 1.07249e-11 Final line search alpha, max atom move = 1 1.07249e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.401 | 19.401 | 19.401 | 0.0 | 86.86 Neigh | 1.4326 | 1.4326 | 1.4326 | 0.0 | 6.41 Comm | 0.3883 | 0.3883 | 0.3883 | 0.0 | 1.74 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.018934 | 0.018934 | 0.018934 | 0.0 | 0.08 Other | | 1.095 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23439 ave 23439 max 23439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23439 Ave neighs/atom = 202.06 Neighbor list builds = 283 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45503 -198.22679 -198.22679 -23.733755 -11.720142 61.922171 -121.40329 -198.22679 0 45600 -198.22822 -198.22822 -4.8085484 -3.9292837 0.42842922 -10.924791 -198.22822 0 45700 -198.22827 -198.22827 -3.6277206 -3.4137232 -2.9543018 -4.515137 -198.22827 0 45800 -198.22827 -198.22827 0.26911223 -0.092308778 -0.40975118 1.3093966 -198.22827 0 45900 -198.22827 -198.22827 0.037669037 0.087685487 -0.033871172 0.059192795 -198.22827 0 46000 -198.22827 -198.22827 0.007081914 0.0035873602 0.0051772316 0.01248115 -198.22827 0 46100 -198.22827 -198.22827 0.034696986 0.09282231 0.043025036 -0.031756388 -198.22827 0 46200 -198.22827 -198.22827 0.0020648645 0.00093520014 -0.0021138685 0.0073732618 -198.22827 0 46225 -198.22827 -198.22827 -0.0011233977 -0.0020998126 -0.0017370115 0.00046663095 -198.22827 0 Loop time of 13.1903 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 = -198.226791952 -198.22827293 -198.22827293 Force two-norm initial, final = 0.446599 1.08632e-05 Force max component initial, final = 0.38951 6.73611e-06 Final line search alpha, max atom move = 1 6.73611e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 82.15 Neigh | 1.2741 | 1.2741 | 1.2741 | 0.0 | 9.66 Comm | 0.40849 | 0.40849 | 0.40849 | 0.0 | 3.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.29 Other | | 0.6337 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23271 ave 23271 max 23271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23271 Ave neighs/atom = 200.612 Neighbor list builds = 282 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46225 -198.26703 -198.26703 -4.7817842 -28.325881 87.57939 -73.598862 -198.26703 0 46300 -198.26772 -198.26772 -0.69333697 1.3130457 -1.8136171 -1.5794395 -198.26772 0 46400 -198.26774 -198.26774 -0.74051566 0.093809054 0.0047253373 -2.3200814 -198.26774 0 46500 -198.26774 -198.26774 0.23953838 0.44059561 0.85601239 -0.57799286 -198.26774 0 46600 -198.26775 -198.26775 0.33536161 0.74972438 0.21468419 0.041676271 -198.26775 0 46700 -198.26775 -198.26775 -0.097644813 -0.016626261 -0.22846889 -0.047839292 -198.26775 0 46800 -198.26775 -198.26775 -0.022961129 -0.13182394 0.029705836 0.033234712 -198.26775 0 46900 -198.26775 -198.26775 -0.048758173 -0.045967903 0.0098030754 -0.11010969 -198.26775 0 47000 -198.26775 -198.26775 0.010633165 0.0038932675 0.0036134478 0.024392778 -198.26775 0 47100 -198.26775 -198.26775 0.0020083207 0.0045019559 -0.0046743394 0.0061973455 -198.26775 0 47131 -198.26775 -198.26775 -0.0015970858 -0.0023744328 -0.00077061787 -0.0016462066 -198.26775 0 Loop time of 15.3034 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267034191 -198.267746576 -198.267746576 Force two-norm initial, final = 0.382417 1.17561e-05 Force max component initial, final = 0.280946 7.61777e-06 Final line search alpha, max atom move = 1 7.61777e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.603 | 13.603 | 13.603 | 0.0 | 88.89 Neigh | 0.53653 | 0.53653 | 0.53653 | 0.0 | 3.51 Comm | 0.3256 | 0.3256 | 0.3256 | 0.0 | 2.13 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.14 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.01 Other | | 0.8157 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23279 ave 23279 max 23279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23279 Ave neighs/atom = 200.681 Neighbor list builds = 124 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 : 47131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47131 -198.29023 -198.29023 2.2828787 -48.501378 92.315464 -36.96545 -198.29023 0 47200 -198.29049 -198.29049 0.19808487 -1.3839995 -0.70047573 2.6787298 -198.29049 0 47300 -198.29049 -198.29049 -0.058684556 -0.047143689 -0.13440239 0.005492414 -198.29049 0 47400 -198.29049 -198.29049 -0.018420533 -0.10375371 -0.045121553 0.093613668 -198.29049 0 47500 -198.29049 -198.29049 -0.11698782 -0.10890194 -0.12436346 -0.11769806 -198.29049 0 47600 -198.29049 -198.29049 0.00118058 0.0031172424 0.0018313193 -0.0014068216 -198.29049 0 47700 -198.29049 -198.29049 -0.00040346097 -0.015546409 -0.011729421 0.026065447 -198.29049 0 47800 -198.29049 -198.29049 -0.0034672286 -0.0013209923 -0.0006138325 -0.008466861 -198.29049 0 47900 -198.29049 -198.29049 -0.0002867498 0.0036368644 0.00062691982 -0.0051240336 -198.29049 0 48000 -198.29049 -198.29049 -2.2231254e-07 1.7729853e-07 1.546733e-06 -2.3909692e-06 -198.29049 0 48100 -198.29049 -198.29049 2.0616967e-09 -3.2883743e-08 -1.7160926e-08 5.622976e-08 -198.29049 0 48200 -198.29049 -198.29049 -1.015808e-09 5.1086363e-09 7.072634e-09 -1.5228694e-08 -198.29049 0 48292 -198.29049 -198.29049 1.5521386e-09 1.9551899e-09 1.9895731e-09 7.116527e-10 -198.29049 0 Loop time of 19.0344 on 1 procs for 1161 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29022704 -198.290489348 -198.290489348 Force two-norm initial, final = 0.356368 9.43442e-12 Force max component initial, final = 0.29613 6.37975e-12 Final line search alpha, max atom move = 1 6.37975e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.604 | 17.604 | 17.604 | 0.0 | 92.49 Neigh | 0.10286 | 0.10286 | 0.10286 | 0.0 | 0.54 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 1.19 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 0.01 Other | | 1.099 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23079 ave 23079 max 23079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23079 Ave neighs/atom = 198.957 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 : 48292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48292 -198.29742 -198.29742 -3.0790183 -70.201995 75.907664 -14.942724 -198.29742 0 48300 -198.29752 -198.29752 -0.0095289025 0.6304643 -2.013508 1.354457 -198.29752 0 48400 -198.29753 -198.29753 0.46135172 0.95593521 0.68448068 -0.25636074 -198.29753 0 48500 -198.29753 -198.29753 0.087799059 -0.14036891 -0.26765503 0.67142112 -198.29753 0 48600 -198.29753 -198.29753 -0.11640367 -0.32161149 -0.15284235 0.12524282 -198.29753 0 48700 -198.29753 -198.29753 6.1132066e-05 0.10265389 -0.10408515 0.0016146588 -198.29753 0 48800 -198.29753 -198.29753 0.0011352503 0.002442892 0.0006818905 0.00028096852 -198.29753 0 48864 -198.29753 -198.29753 0.0002804863 -0.0078919178 0.0015143685 0.0072190082 -198.29753 0 Loop time of 9.42371 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297421265 -198.297531309 -198.297531309 Force two-norm initial, final = 0.335332 3.48118e-05 Force max component initial, final = 0.2435 2.53237e-05 Final line search alpha, max atom move = 1 2.53237e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5533 | 8.5533 | 8.5533 | 0.0 | 90.76 Neigh | 0.066785 | 0.066785 | 0.066785 | 0.0 | 0.71 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 1.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.01 Other | | 0.6346 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 48864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48864 -198.29517 -198.29517 1.0576337 -0.11110498 -1.7820575 5.0660636 -198.29517 0 48900 -198.29517 -198.29517 -0.15082237 -0.10809445 -0.16391218 -0.18046047 -198.29517 0 49000 -198.29517 -198.29517 0.012432297 -0.012315655 0.013211257 0.03640129 -198.29517 0 49100 -198.29517 -198.29517 -0.0061790971 -0.002567658 -0.0078540708 -0.0081155625 -198.29517 0 49200 -198.29517 -198.29517 0.00024423837 0.00027829103 0.00048661572 -3.2191651e-05 -198.29517 0 49250 -198.29517 -198.29517 3.4030297e-07 4.9234206e-06 4.5828444e-06 -8.4853562e-06 -198.29517 0 Loop time of 6.26494 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295169571 -198.295172156 -198.295172156 Force two-norm initial, final = 0.017574 9.60162e-08 Force max component initial, final = 0.0162508 2.72189e-08 Final line search alpha, max atom move = 1 2.72189e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7166 | 5.7166 | 5.7166 | 0.0 | 91.25 Neigh | 0.0049129 | 0.0049129 | 0.0049129 | 0.0 | 0.08 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 2.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.01 Other | | 0.4013 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 49250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49250 -198.28839 -198.28839 -3.1725739 -93.514743 75.084805 8.9122165 -198.28839 0 49300 -198.28851 -198.28851 -0.21121214 0.039612196 0.014398259 -0.68764686 -198.28851 0 49400 -198.28851 -198.28851 0.00086456594 0.0017052715 0.0014441648 -0.0005557385 -198.28851 0 49500 -198.28851 -198.28851 0.0029153932 0.0037711362 0.00067804485 0.0042969985 -198.28851 0 49600 -198.28851 -198.28851 1.6361572e-05 2.1209909e-05 1.5965299e-05 1.1909509e-05 -198.28851 0 49668 -198.28851 -198.28851 -3.1999824e-08 -1.5617535e-07 -1.5733669e-07 2.1751257e-07 -198.28851 0 Loop time of 6.83258 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.288386701 -198.288507982 -198.288507982 Force two-norm initial, final = 0.385904 4.35348e-09 Force max component initial, final = 0.299977 8.74935e-10 Final line search alpha, max atom move = 0.5 4.37467e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2732 | 6.2732 | 6.2732 | 0.0 | 91.81 Neigh | 0.025178 | 0.025178 | 0.025178 | 0.0 | 0.37 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.67 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.4188 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 49668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49668 -198.27203 -198.27203 1.0594343 -98.652234 71.76372 30.066818 -198.27203 0 49700 -198.27224 -198.27224 -0.5652254 -0.47164208 -2.4134801 1.189446 -198.27224 0 49800 -198.27225 -198.27225 -0.032396852 0.097130653 -0.051061426 -0.14325978 -198.27225 0 49900 -198.27225 -198.27225 0.36267804 0.12128439 0.44857869 0.51817103 -198.27225 0 50000 -198.27225 -198.27225 -0.0030960063 -0.0087110191 0.021956651 -0.022533651 -198.27225 0 50100 -198.27225 -198.27225 0.029170948 0.037489352 0.010092592 0.039930899 -198.27225 0 50200 -198.27225 -198.27225 -0.00052117761 -0.0076503977 -0.0015004603 0.0075873252 -198.27225 0 50300 -198.27225 -198.27225 -0.00060834106 -0.0012558028 -0.0035722284 0.003003008 -198.27225 0 50329 -198.27225 -198.27225 -0.00057163695 -0.0012766719 0.00073274994 -0.0011709889 -198.27225 0 Loop time of 10.9972 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 = -198.272030601 -198.272249928 -198.272249928 Force two-norm initial, final = 0.403774 6.90759e-06 Force max component initial, final = 0.316451 4.09702e-06 Final line search alpha, max atom move = 1 4.09702e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 91.42 Neigh | 0.19841 | 0.19841 | 0.19841 | 0.0 | 1.80 Comm | 0.21412 | 0.21412 | 0.21412 | 0.0 | 1.95 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.01 Other | | 0.5297 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 50329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50329 -198.24965 -198.24965 9.9698868 -84.84463 65.514772 49.239518 -198.24965 0 50400 -198.24995 -198.24995 1.1488464 0.72177761 2.1134954 0.61126628 -198.24995 0 50500 -198.24996 -198.24996 -0.27770679 -0.58541881 -0.3701323 0.12243073 -198.24996 0 50600 -198.24996 -198.24996 0.029464612 0.047471705 0.042405082 -0.0014829506 -198.24996 0 50700 -198.24996 -198.24996 -0.014336957 0.0025619875 -0.040417248 -0.0051556095 -198.24996 0 50800 -198.24996 -198.24996 5.0620827e-05 0.00012147855 5.8879487e-06 2.4495981e-05 -198.24996 0 50900 -198.24996 -198.24996 0.00060425455 0.00066110026 0.00054754347 0.00060411991 -198.24996 0 50927 -198.24996 -198.24996 -3.6649366e-07 -3.2649822e-07 1.0328274e-08 -7.8331104e-07 -198.24996 0 Loop time of 10.3367 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249645279 -198.249957272 -198.249957272 Force two-norm initial, final = 0.379901 3.65948e-08 Force max component initial, final = 0.272161 1.10973e-08 Final line search alpha, max atom move = 1 1.10973e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2387 | 9.2387 | 9.2387 | 0.0 | 89.38 Neigh | 0.52305 | 0.52305 | 0.52305 | 0.0 | 5.06 Comm | 0.15522 | 0.15522 | 0.15522 | 0.0 | 1.50 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.21 Other | | 0.398 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 114 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 : 50927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50927 -198.22486 -198.22486 11.380006 -76.751235 56.738955 54.152297 -198.22486 0 51000 -198.22518 -198.22518 -0.68261391 -2.0075357 2.5276036 -2.5679097 -198.22518 0 51100 -198.22519 -198.22519 -0.30253017 0.073189273 -1.4812527 0.50047292 -198.22519 0 51200 -198.22519 -198.22519 0.21636505 0.26922004 0.36259288 0.017282223 -198.22519 0 51300 -198.22519 -198.22519 0.0013738784 -0.021995812 0.027322076 -0.0012046293 -198.22519 0 51400 -198.22519 -198.22519 0.0002586595 0.0002393246 0.00028577955 0.00025087435 -198.22519 0 51500 -198.22519 -198.22519 2.6211848e-06 4.4333836e-06 3.9707673e-06 -5.4059652e-07 -198.22519 0 51600 -198.22519 -198.22519 8.6970866e-08 4.4947027e-07 2.3630856e-07 -4.2486624e-07 -198.22519 0 51689 -198.22519 -198.22519 -2.4162787e-10 9.741444e-09 -1.9733214e-08 9.2668863e-09 -198.22519 0 Loop time of 12.7903 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224861028 -198.225194918 -198.225194918 Force two-norm initial, final = 0.35393 4.3158e-10 Force max component initial, final = 0.246214 8.91098e-11 Final line search alpha, max atom move = 1 8.91098e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 89.56 Neigh | 0.35608 | 0.35608 | 0.35608 | 0.0 | 2.78 Comm | 0.24176 | 0.24176 | 0.24176 | 0.0 | 1.89 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.17 Other | | 0.7158 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 51689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51689 -198.20106 -198.20106 20.31531 -45.66412 47.907877 58.702172 -198.20106 0 51700 -198.20128 -198.20128 -30.951659 -32.180562 -38.389419 -22.284996 -198.20128 0 51800 -198.20137 -198.20137 -1.4439632 -1.1715539 -1.4210173 -1.7393183 -198.20137 0 51900 -198.20137 -198.20137 0.17556998 0.017638323 -0.037758761 0.54683038 -198.20137 0 52000 -198.20137 -198.20137 -0.022493699 0.002527999 -0.041242562 -0.028766534 -198.20137 0 52100 -198.20137 -198.20137 0.0016586729 -0.0027079277 0.041867751 -0.034183804 -198.20137 0 52200 -198.20137 -198.20137 -0.00010294341 0.00060197561 0.00062446037 -0.0015352662 -198.20137 0 52300 -198.20137 -198.20137 -0.00017506873 -6.6037909e-05 -0.00016913664 -0.00029003165 -198.20137 0 52400 -198.20137 -198.20137 -4.1108261e-06 -1.3149288e-05 5.5301191e-06 -4.7133098e-06 -198.20137 0 52500 -198.20137 -198.20137 1.8510568e-08 2.9861339e-08 3.1891567e-08 -6.2212027e-09 -198.20137 0 52508 -198.20137 -198.20137 4.1813388e-08 7.3788611e-08 1.0343153e-07 -5.1779979e-08 -198.20137 0 Loop time of 13.9146 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20105879 -198.201372666 -198.201372666 Force two-norm initial, final = 0.286086 4.42685e-10 Force max component initial, final = 0.188327 3.31813e-10 Final line search alpha, max atom move = 1 3.31813e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.481 | 12.481 | 12.481 | 0.0 | 89.69 Neigh | 0.37382 | 0.37382 | 0.37382 | 0.0 | 2.69 Comm | 0.25871 | 0.25871 | 0.25871 | 0.0 | 1.86 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.01 Other | | 0.7994 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 52508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52508 -198.18279 -198.18279 17.424591 -34.490201 37.677595 49.08638 -198.18279 0 52600 -198.18299 -198.18299 0.041333287 0.52356615 0.84657293 -1.2461392 -198.18299 0 52700 -198.183 -198.183 -0.4611539 -0.5833428 -0.37584651 -0.4242724 -198.183 0 52800 -198.183 -198.183 0.042059429 -0.0093328598 0.049851878 0.085659268 -198.183 0 52900 -198.183 -198.183 0.00091672534 0.0015029061 -0.0014964285 0.0027436984 -198.183 0 53000 -198.183 -198.183 -0.00018999576 -0.00014325401 -0.00016882695 -0.00025790632 -198.183 0 53024 -198.183 -198.183 -0.00037541469 -0.00056024118 -7.5250892e-05 -0.00049075199 -198.183 0 Loop time of 8.75145 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182788906 -198.182997854 -198.182997854 Force two-norm initial, final = 0.22919 2.40717e-06 Force max component initial, final = 0.157497 1.79803e-06 Final line search alpha, max atom move = 1 1.79803e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8036 | 7.8036 | 7.8036 | 0.0 | 89.17 Neigh | 0.37235 | 0.37235 | 0.37235 | 0.0 | 4.25 Comm | 0.086875 | 0.086875 | 0.086875 | 0.0 | 0.99 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.4874 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 53024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53024 -198.17151 -198.17151 10.931574 -21.471423 19.808791 34.457355 -198.17151 0 53100 -198.17162 -198.17162 -2.1729117 -2.0165886 -1.2143457 -3.2878007 -198.17162 0 53200 -198.17162 -198.17162 -0.31299616 -0.73916491 -0.42716031 0.22733674 -198.17162 0 53300 -198.17162 -198.17162 -0.15774443 -0.042262175 -0.061033474 -0.36993763 -198.17162 0 53400 -198.17162 -198.17162 0.034721768 0.041829961 0.16780395 -0.10546861 -198.17162 0 53500 -198.17162 -198.17162 0.05221193 -0.025614777 0.037952699 0.14429787 -198.17162 0 53600 -198.17162 -198.17162 0.041716227 0.0017618559 0.0071029889 0.11628384 -198.17162 0 53700 -198.17162 -198.17162 0.0093424886 0.011012762 -0.018423424 0.035438127 -198.17162 0 53800 -198.17162 -198.17162 2.5740662e-05 -0.00022460433 0.00024714506 5.468126e-05 -198.17162 0 53900 -198.17162 -198.17162 4.3975528e-06 8.5400315e-06 7.5315442e-07 3.8994724e-06 -198.17162 0 53945 -198.17162 -198.17162 -8.982194e-08 -9.3760351e-08 -7.5109361e-08 -1.0059611e-07 -198.17162 0 Loop time of 15.455 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506709 -198.171624783 -198.171624783 Force two-norm initial, final = 0.146403 6.16505e-10 Force max component initial, final = 0.110571 3.22795e-10 Final line search alpha, max atom move = 1 3.22795e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 89.58 Neigh | 0.43265 | 0.43265 | 0.43265 | 0.0 | 2.80 Comm | 0.32026 | 0.32026 | 0.32026 | 0.0 | 2.07 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.01 Other | | 0.8556 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22932 ave 22932 max 22932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22932 Ave neighs/atom = 197.69 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 : 53945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53945 -198.16741 -198.16741 -10.396916 -33.899054 2.941818 -0.23351264 -198.16741 0 54000 -198.16742 -198.16742 0.018603173 0.11853246 -0.070940392 0.0082174546 -198.16742 0 54100 -198.16742 -198.16742 -0.022401825 0.0046509337 -0.049421444 -0.022434965 -198.16742 0 54200 -198.16742 -198.16742 0.00044136315 0.014897497 -0.0098517703 -0.0037216375 -198.16742 0 54300 -198.16742 -198.16742 -0.0012778546 -0.0026913172 -0.0024440778 0.0013018313 -198.16742 0 54400 -198.16742 -198.16742 -3.2565467e-06 2.6307789e-05 2.2234634e-05 -5.8312063e-05 -198.16742 0 54500 -198.16742 -198.16742 -1.4158639e-06 -1.303541e-06 -2.0534599e-06 -8.9059072e-07 -198.16742 0 54600 -198.16742 -198.16742 -1.8730022e-09 1.0330579e-08 -1.2936581e-08 -3.0130052e-09 -198.16742 0 54601 -198.16742 -198.16742 3.3273062e-09 1.5416264e-09 5.2112883e-09 3.2290038e-09 -198.16742 0 Loop time of 10.7539 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167405255 -198.167417058 -198.167417058 Force two-norm initial, final = 0.109384 3.21909e-11 Force max component initial, final = 0.108786 1.67219e-11 Final line search alpha, max atom move = 1 1.67219e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.131 | 10.131 | 10.131 | 0.0 | 94.21 Neigh | 0.043396 | 0.043396 | 0.043396 | 0.0 | 0.40 Comm | 0.065226 | 0.065226 | 0.065226 | 0.0 | 0.61 Output | 0.020534 | 0.020534 | 0.020534 | 0.0 | 0.19 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.01 Other | | 0.4921 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 54601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54601 -198.17074 -198.17074 -7.6655451 -4.0252296 -8.2351751 -10.736231 -198.17074 0 54700 -198.17075 -198.17075 -0.16335981 -0.041810098 -0.028968477 -0.41930085 -198.17075 0 54800 -198.17075 -198.17075 0.028401011 0.044192136 0.059288157 -0.018277258 -198.17075 0 54900 -198.17075 -198.17075 0.0029077376 0.0025202294 0.005893449 0.00030953436 -198.17075 0 55000 -198.17075 -198.17075 -6.9729325e-07 0.00025412264 -6.3177058e-05 -0.00019303747 -198.17075 0 55038 -198.17075 -198.17075 -2.3031813e-08 -1.9291457e-07 -3.3591181e-08 1.5741031e-07 -198.17075 0 Loop time of 7.26355 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.170743278 -198.170752823 -198.170752823 Force two-norm initial, final = 0.0456975 2.81328e-09 Force max component initial, final = 0.0344518 6.73982e-10 Final line search alpha, max atom move = 0.5 3.36991e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6719 | 6.6719 | 6.6719 | 0.0 | 91.86 Neigh | 0.068197 | 0.068197 | 0.068197 | 0.0 | 0.94 Comm | 0.14472 | 0.14472 | 0.14472 | 0.0 | 1.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.01 Other | | 0.3776 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 55038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55038 -198.18088 -198.18088 4.6269159 31.182912 -17.90835 0.60618591 -198.18088 0 55100 -198.18092 -198.18092 -0.050851807 -0.027382358 0.13927716 -0.26445022 -198.18092 0 55200 -198.18093 -198.18093 -0.26333905 -0.59902944 -0.51511774 0.32413003 -198.18093 0 55300 -198.18093 -198.18093 -0.16011113 0.0070712681 -0.02045637 -0.46694828 -198.18093 0 55400 -198.18093 -198.18093 -0.0033851738 0.007784814 0.026687789 -0.044628124 -198.18093 0 55500 -198.18093 -198.18093 -0.01504759 0.0027312085 -0.012171284 -0.035702695 -198.18093 0 55600 -198.18093 -198.18093 0.059827919 0.043080901 0.042248553 0.094154302 -198.18093 0 55682 -198.18093 -198.18093 -0.0025516346 -0.0076322311 -0.0023001071 0.0022774344 -198.18093 0 Loop time of 10.7076 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 = -198.180883613 -198.180929484 -198.180929484 Force two-norm initial, final = 0.116266 2.72574e-05 Force max component initial, final = 0.100059 2.44882e-05 Final line search alpha, max atom move = 1 2.44882e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7765 | 9.7765 | 9.7765 | 0.0 | 91.30 Neigh | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.77 Comm | 0.21768 | 0.21768 | 0.21768 | 0.0 | 2.03 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.5228 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 55682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55682 -198.19797 -198.19797 -7.7408665 50.934773 -31.827242 -42.330131 -198.19797 0 55700 -198.19812 -198.19812 -0.21423184 -0.55264535 -0.83622607 0.74617591 -198.19812 0 55800 -198.19814 -198.19814 -0.05758631 -0.036874168 -0.087319642 -0.048565119 -198.19814 0 55900 -198.19815 -198.19815 -0.070852896 0.13065691 -0.28302952 -0.060186073 -198.19815 0 56000 -198.19815 -198.19815 0.26229431 1.0004528 0.097792925 -0.31136277 -198.19815 0 56100 -198.19815 -198.19815 -0.055925406 -0.083376923 -0.019458155 -0.06494114 -198.19815 0 56200 -198.19815 -198.19815 -0.01004697 -0.012627672 -0.0040266286 -0.013486609 -198.19815 0 56300 -198.19815 -198.19815 -0.0027009374 -0.006161707 0.00076414354 -0.0027052488 -198.19815 0 56400 -198.19815 -198.19815 6.3165182e-05 -0.004619361 0.006734684 -0.0019258275 -198.19815 0 56420 -198.19815 -198.19815 -3.8017273e-05 0.0020721051 -0.0020456641 -0.00014049275 -198.19815 0 Loop time of 12.3923 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197973497 -198.198147419 -198.198147419 Force two-norm initial, final = 0.237071 9.46873e-06 Force max component initial, final = 0.163446 6.64753e-06 Final line search alpha, max atom move = 1 6.64753e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 88.56 Neigh | 0.35977 | 0.35977 | 0.35977 | 0.0 | 2.90 Comm | 0.24055 | 0.24055 | 0.24055 | 0.0 | 1.94 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.18 Other | | 0.795 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56420 -198.22086 -198.22086 -10.616306 41.826933 -45.121528 -28.554323 -198.22086 0 56500 -198.22106 -198.22106 -0.77855968 -0.97892273 -2.4311452 1.0743889 -198.22106 0 56600 -198.22107 -198.22107 0.47895287 0.6918322 0.047465218 0.69756118 -198.22107 0 56700 -198.22107 -198.22107 -0.032061971 -0.077908047 -0.12663494 0.10835708 -198.22107 0 56800 -198.22107 -198.22107 0.21426195 0.073289347 0.2031002 0.3663963 -198.22107 0 56900 -198.22107 -198.22107 0.012295227 0.023302162 0.015530712 -0.0019471914 -198.22107 0 57000 -198.22107 -198.22107 -0.0078248449 -0.0066496658 -0.0050994847 -0.011725384 -198.22107 0 57100 -198.22107 -198.22107 0.00081423137 -0.0041819172 -0.0011203236 0.0077449349 -198.22107 0 57200 -198.22107 -198.22107 0.0057960256 0.0086756832 0.0035193952 0.0051929983 -198.22107 0 57300 -198.22107 -198.22107 5.3301583e-06 1.033498e-06 3.031985e-06 1.1924992e-05 -198.22107 0 57400 -198.22107 -198.22107 1.6962965e-08 4.3322966e-08 -2.1107053e-08 2.8672982e-08 -198.22107 0 57500 -198.22107 -198.22107 -4.6907406e-08 -4.0153625e-08 -3.7406584e-08 -6.3162008e-08 -198.22107 0 57600 -198.22107 -198.22107 7.0521022e-10 2.765214e-09 -4.5829286e-10 -1.9129045e-10 -198.22107 0 57628 -198.22107 -198.22107 -7.2668748e-11 -1.5506565e-10 -8.4012933e-10 7.7718874e-10 -198.22107 0 Loop time of 19.995 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220857724 -198.221068527 -198.221068527 Force two-norm initial, final = 0.220034 3.85831e-12 Force max component initial, final = 0.144784 2.69606e-12 Final line search alpha, max atom move = 1 2.69606e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 90.83 Neigh | 0.28444 | 0.28444 | 0.28444 | 0.0 | 1.42 Comm | 0.45455 | 0.45455 | 0.45455 | 0.0 | 2.27 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.018687 | 0.018687 | 0.018687 | 0.0 | 0.09 Other | | 1.075 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 64 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 : 57628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57628 -198.24645 -198.24645 -11.962509 71.4737 -54.035854 -53.325373 -198.24645 0 57700 -198.24676 -198.24676 -0.56091883 2.0470617 0.34832362 -4.0781418 -198.24676 0 57800 -198.24677 -198.24677 0.27628146 0.42695679 0.34144136 0.060446235 -198.24677 0 57900 -198.24677 -198.24677 -0.019098539 -0.016770264 -0.019783394 -0.020741959 -198.24677 0 57977 -198.24677 -198.24677 -0.0026976882 -0.0038232853 -0.0038336515 -0.0004361277 -198.24677 0 Loop time of 6.10506 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24644867 -198.246769441 -198.246769441 Force two-norm initial, final = 0.336415 2.16733e-05 Force max component initial, final = 0.229327 1.23023e-05 Final line search alpha, max atom move = 1 1.23023e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.298 | 5.298 | 5.298 | 0.0 | 86.78 Neigh | 0.33487 | 0.33487 | 0.33487 | 0.0 | 5.49 Comm | 0.14861 | 0.14861 | 0.14861 | 0.0 | 2.43 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.037252 | 0.037252 | 0.037252 | 0.0 | 0.61 Other | | 0.2863 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 82 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 : 57977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57977 -198.27061 -198.27061 -10.984757 80.774193 -63.18072 -50.547743 -198.27061 0 58000 -198.27089 -198.27089 3.1497213 1.5570981 -0.61359523 8.505661 -198.27089 0 58100 -198.27092 -198.27092 -0.77321542 -2.1715591 -1.3277828 1.1796957 -198.27092 0 58200 -198.27093 -198.27093 -0.2352986 -1.2254916 -0.1676733 0.68726907 -198.27093 0 58300 -198.27093 -198.27093 0.015064625 -0.01212618 -0.0091250505 0.066445105 -198.27093 0 58400 -198.27093 -198.27093 0.00063167082 0.0077899807 -0.010256159 0.004361191 -198.27093 0 58500 -198.27093 -198.27093 -8.0330445e-06 -0.00010381606 8.189816e-05 -2.1812384e-06 -198.27093 0 58577 -198.27093 -198.27093 -7.1792215e-07 1.3783e-05 -1.4386556e-05 -1.5502098e-06 -198.27093 0 Loop time of 10.5965 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.270608737 -198.270928331 -198.270928331 Force two-norm initial, final = 0.368377 6.54219e-08 Force max component initial, final = 0.259149 4.61661e-08 Final line search alpha, max atom move = 1 4.61661e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0427 | 9.0427 | 9.0427 | 0.0 | 85.34 Neigh | 0.73504 | 0.73504 | 0.73504 | 0.0 | 6.94 Comm | 0.15783 | 0.15783 | 0.15783 | 0.0 | 1.49 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.19 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.639 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58577 -198.28969 -198.28969 -8.493959 84.876499 -70.363646 -39.994729 -198.28969 0 58600 -198.28991 -198.28991 -2.779739 1.8367751 -8.5815924 -1.5943999 -198.28991 0 58700 -198.28993 -198.28993 -1.4344311 -0.85000337 -0.73003208 -2.7232578 -198.28993 0 58800 -198.28993 -198.28993 0.10376756 0.17516313 0.11355741 0.022582128 -198.28993 0 58900 -198.28993 -198.28993 0.0021382574 -0.0033022029 0.020132179 -0.010415204 -198.28993 0 59000 -198.28993 -198.28993 0.00023940338 0.0004370253 0.00049117614 -0.0002099913 -198.28993 0 59100 -198.28993 -198.28993 -8.7007997e-05 -3.5344302e-07 -8.2197461e-05 -0.00017847309 -198.28993 0 59187 -198.28993 -198.28993 3.2733828e-06 5.7256883e-06 1.0288614e-05 -6.1941542e-06 -198.28993 0 Loop time of 10.2208 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 = -198.289686615 -198.289933143 -198.289933143 Force two-norm initial, final = 0.377233 4.5081e-08 Force max component initial, final = 0.272292 3.30156e-08 Final line search alpha, max atom move = 1 3.30156e-08 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0861 | 9.0861 | 9.0861 | 0.0 | 88.90 Neigh | 0.32868 | 0.32868 | 0.32868 | 0.0 | 3.22 Comm | 0.21745 | 0.21745 | 0.21745 | 0.0 | 2.13 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.042045 | 0.042045 | 0.042045 | 0.0 | 0.41 Other | | 0.5463 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 59187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59187 -198.29978 -198.29978 -4.3957195 83.017256 -75.121596 -21.082818 -198.29978 0 59200 -198.2999 -198.2999 -0.061694866 1.4349139 -0.59514219 -1.0248563 -198.2999 0 59300 -198.29992 -198.29992 0.61442 0.50073582 0.72120709 0.62131709 -198.29992 0 59400 -198.29992 -198.29992 0.19856581 0.24603998 -0.15172595 0.5013834 -198.29992 0 59500 -198.29992 -198.29992 -0.098704933 -0.077745164 -0.070387915 -0.14798172 -198.29992 0 59600 -198.29992 -198.29992 0.0031920193 0.0032399527 0.0043522145 0.0019838905 -198.29992 0 59700 -198.29992 -198.29992 7.213753e-05 0.00015219634 6.5469309e-06 5.7669319e-05 -198.29992 0 59800 -198.29992 -198.29992 6.0820582e-06 6.6409075e-06 8.3587279e-06 3.2465393e-06 -198.29992 0 59900 -198.29992 -198.29992 -1.8173197e-08 -8.2090931e-09 -1.9782123e-08 -2.6528373e-08 -198.29992 0 60000 -198.29992 -198.29992 -2.519584e-09 1.6823593e-10 -5.0906224e-09 -2.6363654e-09 -198.29992 0 60018 -198.29992 -198.29992 4.2419549e-11 -1.420227e-10 -1.5797216e-09 1.849003e-09 -198.29992 0 Loop time of 13.7016 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.299775511 -198.299916882 -198.299916882 Force two-norm initial, final = 0.365785 1.19701e-11 Force max component initial, final = 0.266314 5.93171e-12 Final line search alpha, max atom move = 1 5.93171e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 93.00 Neigh | 0.056869 | 0.056869 | 0.056869 | 0.0 | 0.42 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 1.26 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.01 Other | | 0.7272 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 60018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60018 -198.29714 -198.29714 1.2390162 74.851683 -77.058901 5.9242666 -198.29714 0 60100 -198.29724 -198.29724 0.45551416 1.2555836 0.18143408 -0.070475176 -198.29724 0 60200 -198.29724 -198.29724 0.058507583 0.073308945 0.0077439571 0.094469846 -198.29724 0 60300 -198.29724 -198.29724 -0.0077787257 -0.003503305 -0.0024247565 -0.017408116 -198.29724 0 60400 -198.29724 -198.29724 -0.014851369 -0.0045107909 -0.024761372 -0.015281943 -198.29724 0 60490 -198.29724 -198.29724 -4.5328536e-05 -0.00026594985 0.00013659207 -6.6278251e-06 -198.29724 0 Loop time of 7.84064 on 1 procs for 472 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 = -198.297142761 -198.297239182 -198.297239182 Force two-norm initial, final = 0.345214 9.60844e-07 Force max component initial, final = 0.247193 8.52838e-07 Final line search alpha, max atom move = 1 8.52838e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1611 | 7.1611 | 7.1611 | 0.0 | 91.33 Neigh | 0.031627 | 0.031627 | 0.031627 | 0.0 | 0.40 Comm | 0.17907 | 0.17907 | 0.17907 | 0.0 | 2.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.01 Other | | 0.4677 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23109 ave 23109 max 23109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23109 Ave neighs/atom = 199.216 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 : 60490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60490 -198.27887 -198.27887 8.1067064 60.677431 -75.988433 39.631122 -198.27887 0 60500 -198.27904 -198.27904 -6.1998204 -3.5213937 -6.0500346 -9.028033 -198.27904 0 60600 -198.27909 -198.27909 -0.95305967 -1.269173 -0.42716018 -1.1628458 -198.27909 0 60700 -198.2791 -198.2791 0.055947864 0.036160631 0.073820005 0.057862957 -198.2791 0 60800 -198.2791 -198.2791 0.0011387389 0.0045292655 -0.0027386679 0.0016256192 -198.2791 0 60900 -198.2791 -198.2791 -0.0059436581 -0.0063620364 -0.0061017143 -0.0053672237 -198.2791 0 60922 -198.2791 -198.2791 -0.00027333309 -0.0005081581 -4.3999467e-05 -0.00026784172 -198.2791 0 Loop time of 7.49455 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.278866654 -198.279097967 -198.279097967 Force two-norm initial, final = 0.338022 2.13452e-06 Force max component initial, final = 0.243761 1.62974e-06 Final line search alpha, max atom move = 1 1.62974e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4991 | 6.4991 | 6.4991 | 0.0 | 86.72 Neigh | 0.34987 | 0.34987 | 0.34987 | 0.0 | 4.67 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.94 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.01 Other | | 0.4992 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23265 ave 23265 max 23265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23265 Ave neighs/atom = 200.56 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 : 60922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60922 -198.24348 -198.24348 15.666906 41.608423 -72.040257 77.432552 -198.24348 0 61000 -198.24409 -198.24409 6.5856113 7.8463 4.8388463 7.0716876 -198.24409 0 61100 -198.24411 -198.24411 -0.93806406 -2.2158047 -0.28296749 -0.31542 -198.24411 0 61200 -198.24411 -198.24411 -0.033948933 0.021310172 -0.055501388 -0.067655584 -198.24411 0 61300 -198.24411 -198.24411 -0.0030494506 -0.0083226838 -0.0070178467 0.0061921786 -198.24411 0 61400 -198.24411 -198.24411 -0.0011186892 -0.0070676362 0.0033942458 0.00031732267 -198.24411 0 61500 -198.24411 -198.24411 -2.4443058e-06 -4.8994253e-05 -2.9748523e-05 7.1409859e-05 -198.24411 0 61600 -198.24411 -198.24411 -1.0667729e-06 -1.5983204e-06 -9.7492459e-07 -6.2707354e-07 -198.24411 0 61680 -198.24411 -198.24411 -3.5844756e-08 -1.3171907e-08 -4.9339615e-08 -4.5022745e-08 -198.24411 0 Loop time of 12.9145 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 = -198.243479466 -198.244113021 -198.244113021 Force two-norm initial, final = 0.368518 2.95955e-10 Force max component initial, final = 0.248405 1.58346e-10 Final line search alpha, max atom move = 1 1.58346e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 88.72 Neigh | 0.4383 | 0.4383 | 0.4383 | 0.0 | 3.39 Comm | 0.27265 | 0.27265 | 0.27265 | 0.0 | 2.11 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.01 Other | | 0.7446 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23313 ave 23313 max 23313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23313 Ave neighs/atom = 200.974 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61680 -198.19137 -198.19137 23.21321 19.540233 -65.697701 115.7971 -198.19137 0 61700 -198.19249 -198.19249 9.3634485 -0.064817157 -15.300294 43.455456 -198.19249 0 61800 -198.19266 -198.19266 -0.0029970804 0.056622693 0.063857078 -0.12947101 -198.19266 0 61900 -198.19266 -198.19266 0.051811214 0.17014902 0.23606378 -0.25077916 -198.19266 0 62000 -198.19266 -198.19266 0.13339564 0.17570714 0.090876903 0.13360287 -198.19266 0 62100 -198.19266 -198.19266 -0.1882146 -0.2885374 -0.15567882 -0.12042758 -198.19266 0 62200 -198.19266 -198.19266 -0.14166868 -0.23789077 -0.13769989 -0.049415366 -198.19266 0 62300 -198.19266 -198.19266 -0.0037618638 -0.024176037 0.011719222 0.0011712234 -198.19266 0 62400 -198.19266 -198.19266 9.3102402e-06 -0.00065123437 0.00060981684 6.9348246e-05 -198.19266 0 62500 -198.19266 -198.19266 1.0904573e-06 2.0902514e-06 7.5061776e-07 4.3050257e-07 -198.19266 0 62600 -198.19266 -198.19266 3.1109301e-09 4.4346137e-08 -4.228874e-08 7.2753936e-09 -198.19266 0 62619 -198.19266 -198.19266 9.0589627e-09 -5.0400685e-10 3.1952636e-09 2.4485631e-08 -198.19266 0 Loop time of 15.6827 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191370096 -198.192664614 -198.192664614 Force two-norm initial, final = 0.438952 8.16506e-11 Force max component initial, final = 0.371514 7.85424e-11 Final line search alpha, max atom move = 1 7.85424e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 89.94 Neigh | 0.45516 | 0.45516 | 0.45516 | 0.0 | 2.90 Comm | 0.26353 | 0.26353 | 0.26353 | 0.0 | 1.68 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.14 Other | | 0.8371 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23286 ave 23286 max 23286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23286 Ave neighs/atom = 200.741 Neighbor list builds = 84 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 : 62619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62619 -198.12474 -198.12474 30.011487 -3.1561189 -57.719439 150.91002 -198.12474 0 62700 -198.12676 -198.12676 2.7674683 2.8111115 4.942865 0.54842838 -198.12676 0 62800 -198.12682 -198.12682 2.2185049 2.2840764 4.2155655 0.15587268 -198.12682 0 62900 -198.12683 -198.12683 -0.24237172 -0.070584442 -0.26058051 -0.39595021 -198.12683 0 63000 -198.12684 -198.12684 -0.0011686786 -0.013262321 0.0081696807 0.0015866042 -198.12684 0 63100 -198.12684 -198.12684 -0.057420057 0.083282999 -0.096407222 -0.15913595 -198.12684 0 63200 -198.12684 -198.12684 -0.0074667239 0.0032409283 -0.0102673 -0.0153738 -198.12684 0 63300 -198.12684 -198.12684 -0.0043870618 -0.0044009694 -0.0059139285 -0.0028462874 -198.12684 0 63391 -198.12684 -198.12684 0.00010861424 0.00011402534 0.00010814128 0.0001036761 -198.12684 0 Loop time of 13.9536 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124744885 -198.126836296 -198.126836296 Force two-norm initial, final = 0.528578 6.14296e-07 Force max component initial, final = 0.484237 3.65972e-07 Final line search alpha, max atom move = 1 3.65972e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 83.56 Neigh | 1.216 | 1.216 | 1.216 | 0.0 | 8.71 Comm | 0.31585 | 0.31585 | 0.31585 | 0.0 | 2.26 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.01 Other | | 0.7603 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 258 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63391 -198.04743 -198.04743 44.281119 -7.5478206 -41.408951 181.80013 -198.04743 0 63400 -198.04958 -198.04958 59.120607 74.442218 59.603318 43.316285 -198.04958 0 63500 -198.05026 -198.05026 -8.8921363 -9.6816696 -14.091303 -2.9034364 -198.05026 0 63600 -198.05037 -198.05037 -0.054631611 -0.058946248 0.55101268 -0.65596127 -198.05037 0 63700 -198.05038 -198.05038 0.95209224 0.99186487 1.3060973 0.55831453 -198.05038 0 63800 -198.05038 -198.05038 0.99699948 0.98377792 1.3130593 0.69416123 -198.05038 0 63900 -198.05038 -198.05038 -0.12025214 0.027777144 -0.014239735 -0.37429384 -198.05038 0 64000 -198.05038 -198.05038 -0.0050683302 -0.0025200177 -0.0034714262 -0.0092135466 -198.05038 0 64100 -198.05038 -198.05038 -5.2697238e-05 0.0084093671 -0.0043881757 -0.0041792832 -198.05038 0 64200 -198.05038 -198.05038 1.9946608e-06 0.00014682796 -0.00015088002 1.0036038e-05 -198.05038 0 64300 -198.05038 -198.05038 -3.1563188e-08 -5.7364184e-08 -4.6261943e-08 8.9365637e-09 -198.05038 0 64311 -198.05038 -198.05038 -1.3228381e-10 -7.3077517e-09 -7.1860538e-10 7.6295056e-09 -198.05038 0 Loop time of 16.288 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.047431105 -198.050381252 -198.050381252 Force two-norm initial, final = 0.611256 5.73596e-11 Force max component initial, final = 0.583467 2.4481e-11 Final line search alpha, max atom move = 1 2.4481e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 84.98 Neigh | 1.1512 | 1.1512 | 1.1512 | 0.0 | 7.07 Comm | 0.46098 | 0.46098 | 0.46098 | 0.0 | 2.83 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.13 Modify | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.01 Other | | 0.811 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 248 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64311 -197.9648 -197.9648 41.02135 -36.693145 -38.490193 198.24739 -197.9648 0 64400 -197.9683 -197.9683 -13.843544 -14.035066 -6.7023939 -20.793173 -197.9683 0 64500 -197.96839 -197.96839 -0.40644885 -0.94293077 -0.278414 0.0019982138 -197.96839 0 64600 -197.96839 -197.96839 -0.026635411 0.039286106 -0.19364512 0.074452778 -197.96839 0 64700 -197.96839 -197.96839 0.046347829 0.13832115 -0.38340807 0.38413041 -197.96839 0 64800 -197.96839 -197.96839 0.16638468 0.1337375 0.085341049 0.28007549 -197.96839 0 64900 -197.96839 -197.96839 -0.03646418 -0.0085644202 -0.09084731 -0.0099808096 -197.96839 0 65000 -197.96839 -197.96839 0.010341163 0.014295854 0.0093871846 0.0073404489 -197.96839 0 65100 -197.96839 -197.96839 0.00017665415 0.00013370713 0.00045051718 -5.4261864e-05 -197.96839 0 65200 -197.96839 -197.96839 0.00015313113 0.00027414655 0.00028771263 -0.00010246578 -197.96839 0 65300 -197.96839 -197.96839 3.9510692e-06 8.7795744e-06 3.7951423e-06 -7.2150898e-07 -197.96839 0 65400 -197.96839 -197.96839 -3.9419564e-06 -1.5183174e-05 1.1759273e-05 -8.4019687e-06 -197.96839 0 65427 -197.96839 -197.96839 -2.9669408e-09 5.1510472e-07 -4.9331109e-07 -3.069445e-08 -197.96839 0 Loop time of 19.4191 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964797177 -197.968394965 -197.968394965 Force two-norm initial, final = 0.672096 2.37725e-09 Force max component initial, final = 0.636468 1.6546e-09 Final line search alpha, max atom move = 1 1.6546e-09 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.978 | 16.978 | 16.978 | 0.0 | 87.43 Neigh | 0.99686 | 0.99686 | 0.99686 | 0.0 | 5.13 Comm | 0.39178 | 0.39178 | 0.39178 | 0.0 | 2.02 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.002279 | 0.002279 | 0.002279 | 0.0 | 0.01 Other | | 1.05 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 222 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65427 -197.88094 -197.88094 60.091912 -34.221221 -24.967217 239.46417 -197.88094 0 65500 -197.88494 -197.88494 -2.3482416 -3.6415339 -5.2034465 1.8002555 -197.88494 0 65600 -197.88511 -197.88511 -1.645028 -6.5148396 -3.4156539 4.9954094 -197.88511 0 65700 -197.88514 -197.88514 -1.4077374 0.22009882 0.034231438 -4.4775426 -197.88514 0 65800 -197.88514 -197.88514 0.14191636 0.2162099 0.13354822 0.075990954 -197.88514 0 65900 -197.88514 -197.88514 0.13772916 0.13171222 0.17167308 0.10980219 -197.88514 0 66000 -197.88514 -197.88514 0.12276218 -0.0013771462 0.18205496 0.18760871 -197.88514 0 66100 -197.88514 -197.88514 0.074732872 0.098208002 0.030850956 0.095139659 -197.88514 0 66200 -197.88514 -197.88514 0.024109863 0.064960136 0.021772024 -0.014402571 -197.88514 0 66300 -197.88514 -197.88514 -0.0010952839 0.0029784231 -0.0018248668 -0.0044394079 -197.88514 0 66400 -197.88514 -197.88514 -1.9971566e-05 -1.7445961e-05 -6.3381036e-05 2.0912299e-05 -197.88514 0 66500 -197.88514 -197.88514 -1.895189e-08 3.8088211e-08 2.8577142e-08 -1.2352102e-07 -197.88514 0 66524 -197.88514 -197.88514 -2.8527789e-06 -3.2778459e-06 -2.4288987e-06 -2.8515922e-06 -197.88514 0 Loop time of 19.2534 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.880944196 -197.885144104 -197.885144104 Force two-norm initial, final = 0.793425 1.63062e-08 Force max component initial, final = 0.769047 1.05338e-08 Final line search alpha, max atom move = 1 1.05338e-08 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.152 | 16.152 | 16.152 | 0.0 | 83.89 Neigh | 1.483 | 1.483 | 1.483 | 0.0 | 7.70 Comm | 0.46925 | 0.46925 | 0.46925 | 0.0 | 2.44 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.018467 | 0.018467 | 0.018467 | 0.0 | 0.10 Other | | 1.131 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 314 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66524 -197.80056 -197.80056 49.898658 -43.978968 -21.466032 215.14097 -197.80056 0 66600 -197.80404 -197.80404 -3.0344113 -0.90612002 -2.6592 -5.5379139 -197.80404 0 66700 -197.80411 -197.80411 0.086681201 -0.27114565 -0.32237732 0.85356657 -197.80411 0 66800 -197.80412 -197.80412 -0.4744797 -0.66986004 -0.60749596 -0.14608311 -197.80412 0 66900 -197.80412 -197.80412 0.18426985 0.12788838 0.1540365 0.27088466 -197.80412 0 67000 -197.80412 -197.80412 0.090379676 0.099586446 0.16508925 0.0064633368 -197.80412 0 67100 -197.80412 -197.80412 -0.036129922 -0.021076113 -0.042865363 -0.044448291 -197.80412 0 67200 -197.80412 -197.80412 -0.0049303489 0.0030621487 -0.021659059 0.0038058632 -197.80412 0 67300 -197.80412 -197.80412 0.00029553897 0.00028918135 0.00030094575 0.00029648979 -197.80412 0 67400 -197.80412 -197.80412 -4.1720403e-08 -1.2307173e-07 9.6687814e-07 -9.6896761e-07 -197.80412 0 67500 -197.80412 -197.80412 -2.9946149e-08 -5.0129626e-08 -4.8736571e-08 9.0277489e-09 -197.80412 0 67572 -197.80412 -197.80412 2.8301329e-10 -1.0085723e-11 2.7805428e-10 5.8107133e-10 -197.80412 0 Loop time of 18.2675 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.800558919 -197.804122738 -197.804122738 Force two-norm initial, final = 0.721738 2.55115e-12 Force max component initial, final = 0.691248 1.86665e-12 Final line search alpha, max atom move = 1 1.86665e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 84.34 Neigh | 1.3313 | 1.3313 | 1.3313 | 0.0 | 7.29 Comm | 0.46006 | 0.46006 | 0.46006 | 0.0 | 2.52 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.01 Other | | 1.067 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 263 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67572 -197.72435 -197.72435 36.067794 -65.2104 -19.896623 193.3104 -197.72435 0 67600 -197.72705 -197.72705 -7.339245 2.198195 -45.520566 21.304636 -197.72705 0 67700 -197.72727 -197.72727 -1.3779818 1.5534246 -1.2782465 -4.4091236 -197.72727 0 67800 -197.7273 -197.7273 -0.36789377 -0.58198844 -2.28097 1.7592772 -197.7273 0 67900 -197.72731 -197.72731 -0.2726325 -0.068889346 -0.29928851 -0.44971964 -197.72731 0 68000 -197.72731 -197.72731 -0.033796057 -0.08821147 0.029131176 -0.042307877 -197.72731 0 68100 -197.72731 -197.72731 -0.24199207 -0.27849691 -0.29521754 -0.15226176 -197.72731 0 68200 -197.72731 -197.72731 0.067327264 0.091533676 0.066722675 0.04372544 -197.72731 0 68300 -197.72731 -197.72731 -3.178007e-05 0.00038552988 0.00035828891 -0.000839159 -197.72731 0 68400 -197.72731 -197.72731 -2.7539003e-07 -1.4796906e-06 -1.1702834e-05 1.2356354e-05 -197.72731 0 68484 -197.72731 -197.72731 4.6686607e-09 3.1046809e-09 5.8575784e-09 5.0437227e-09 -197.72731 0 Loop time of 16.0691 on 1 procs for 912 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.724353112 -197.727311006 -197.727311006 Force two-norm initial, final = 0.67078 5.25446e-11 Force max component initial, final = 0.621322 1.88311e-11 Final line search alpha, max atom move = 1 1.88311e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.766 | 13.766 | 13.766 | 0.0 | 85.67 Neigh | 1.0276 | 1.0276 | 1.0276 | 0.0 | 6.39 Comm | 0.28414 | 0.28414 | 0.28414 | 0.0 | 1.77 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.01 Other | | 0.9892 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68484 -197.65406 -197.65406 33.739071 -62.928028 -14.515102 178.66034 -197.65406 0 68500 -197.6561 -197.6561 -1.3632614 17.573107 -13.429501 -8.2333905 -197.6561 0 68600 -197.65651 -197.65651 0.9087083 0.27585639 1.6676819 0.78258662 -197.65651 0 68700 -197.65652 -197.65652 -0.70349785 -0.65545328 -0.87258163 -0.58245866 -197.65652 0 68800 -197.65652 -197.65652 0.030713801 0.054256643 0.0191022 0.018782561 -197.65652 0 68900 -197.65652 -197.65652 -0.0066013772 -0.0041085569 -0.0090800999 -0.0066154749 -197.65652 0 68966 -197.65652 -197.65652 -0.00045460399 -0.00085944526 0.0024729968 -0.0029773635 -197.65652 0 Loop time of 8.37655 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.654061806 -197.656520406 -197.656520406 Force two-norm initial, final = 0.62149 1.32609e-05 Force max component initial, final = 0.57439 9.57062e-06 Final line search alpha, max atom move = 1 9.57062e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2382 | 7.2382 | 7.2382 | 0.0 | 86.41 Neigh | 0.53842 | 0.53842 | 0.53842 | 0.0 | 6.43 Comm | 0.17353 | 0.17353 | 0.17353 | 0.0 | 2.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.4252 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 68966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68966 -197.59186 -197.59186 24.360055 -67.734788 -10.533543 151.3485 -197.59186 0 69000 -197.59355 -197.59355 20.99354 34.209748 5.6758736 23.095 -197.59355 0 69100 -197.59368 -197.59368 1.7796256 3.8165007 1.3179848 0.20439115 -197.59368 0 69200 -197.59369 -197.59369 0.91771338 -0.20654092 0.39799205 2.561689 -197.59369 0 69300 -197.5937 -197.5937 0.095473942 0.0096397184 -0.051713703 0.32849581 -197.5937 0 69400 -197.5937 -197.5937 0.039981665 -0.013275372 0.033420613 0.099799753 -197.5937 0 69500 -197.5937 -197.5937 0.0032707864 0.0028326405 0.0057483108 0.0012314078 -197.5937 0 69600 -197.5937 -197.5937 -2.1471662e-05 -3.6771446e-06 -4.9149248e-06 -5.5822917e-05 -197.5937 0 69700 -197.5937 -197.5937 1.2508874e-05 1.5909555e-05 6.3755806e-06 1.5241485e-05 -197.5937 0 69791 -197.5937 -197.5937 -2.3046755e-09 -1.0700684e-08 2.561405e-08 -2.1827392e-08 -197.5937 0 Loop time of 14.3064 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.591861385 -197.593696667 -197.593696667 Force two-norm initial, final = 0.543469 1.20362e-10 Force max component initial, final = 0.486708 8.23845e-11 Final line search alpha, max atom move = 1 8.23845e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 85.22 Neigh | 0.78229 | 0.78229 | 0.78229 | 0.0 | 5.47 Comm | 0.42365 | 0.42365 | 0.42365 | 0.0 | 2.96 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.01 Other | | 0.9065 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69791 -197.5399 -197.5399 13.560812 -70.342579 -7.4680941 118.49311 -197.5399 0 69800 -197.54081 -197.54081 23.043128 59.359671 15.057239 -5.2875266 -197.54081 0 69900 -197.54107 -197.54107 -2.5149975 -0.069821341 -2.1867187 -5.2884524 -197.54107 0 70000 -197.54108 -197.54108 1.1653002 1.1322486 1.4491434 0.91450874 -197.54108 0 70100 -197.54108 -197.54108 -0.00026803104 0.086887174 0.065354895 -0.15304616 -197.54108 0 70200 -197.54108 -197.54108 -0.01542291 -0.013362148 -0.030965872 -0.0019407113 -197.54108 0 70300 -197.54108 -197.54108 -0.00015355485 4.4234424e-05 -0.00092648149 0.00042158252 -197.54108 0 70400 -197.54108 -197.54108 -1.7319118e-05 -2.2411993e-05 -2.251121e-05 -7.034152e-06 -197.54108 0 70500 -197.54108 -197.54108 -4.5749497e-09 -1.4775631e-07 1.563839e-07 -2.2352435e-08 -197.54108 0 70600 -197.54108 -197.54108 -6.5630012e-10 -1.0585438e-09 2.9506607e-09 -3.8610172e-09 -197.54108 0 70700 -197.54108 -197.54108 -9.7220386e-10 -3.4859916e-10 -1.9663558e-09 -6.0165664e-10 -197.54108 0 70724 -197.54108 -197.54108 -1.9665079e-10 -1.1452254e-10 3.0906363e-10 -7.8449347e-10 -197.54108 0 Loop time of 15.777 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539899052 -197.541080145 -197.541080145 Force two-norm initial, final = 0.451271 3.76815e-12 Force max component initial, final = 0.381142 2.52301e-12 Final line search alpha, max atom move = 1 2.52301e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.984 | 13.984 | 13.984 | 0.0 | 88.64 Neigh | 0.60627 | 0.60627 | 0.60627 | 0.0 | 3.84 Comm | 0.30663 | 0.30663 | 0.30663 | 0.0 | 1.94 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.14 Other | | 0.8573 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70724 -197.49961 -197.49961 4.7861537 -51.653345 -13.770018 79.781824 -197.49961 0 70800 -197.50027 -197.50027 -1.6949767 -1.7849652 -1.36962 -1.9303449 -197.50027 0 70900 -197.50029 -197.50029 0.20983345 0.59534107 0.050063729 -0.015904446 -197.50029 0 71000 -197.50029 -197.50029 0.35301434 0.47769961 0.36186417 0.21947922 -197.50029 0 71100 -197.50029 -197.50029 0.00010551121 0.0028299346 -0.0021401155 -0.00037328548 -197.50029 0 71200 -197.50029 -197.50029 -9.8409791e-07 3.2060779e-06 1.8733633e-06 -8.0317349e-06 -197.50029 0 71224 -197.50029 -197.50029 1.0872918e-05 -1.3987179e-05 3.2732009e-05 1.3873924e-05 -197.50029 0 Loop time of 8.49881 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499607846 -197.500285828 -197.500285828 Force two-norm initial, final = 0.314935 1.35099e-07 Force max component initial, final = 0.256657 1.05306e-07 Final line search alpha, max atom move = 1 1.05306e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3091 | 7.3091 | 7.3091 | 0.0 | 86.00 Neigh | 0.49874 | 0.49874 | 0.49874 | 0.0 | 5.87 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 2.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.4441 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 71224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71224 -197.47153 -197.47153 10.909341 -18.659799 -10.37852 61.766341 -197.47153 0 71300 -197.47187 -197.47187 2.4858571 3.8255529 2.4580864 1.173932 -197.47187 0 71400 -197.47188 -197.47188 -1.3328939 -1.5943792 -1.8055395 -0.59876296 -197.47188 0 71500 -197.47189 -197.47189 -0.42789107 0.40528168 0.6538709 -2.3428258 -197.47189 0 71600 -197.47189 -197.47189 0.99554665 0.8087105 1.8595751 0.3183544 -197.47189 0 71700 -197.47189 -197.47189 0.082411695 0.008432192 0.053838936 0.18496396 -197.47189 0 71800 -197.47189 -197.47189 -0.0006928325 -0.00058087623 -0.0015470697 4.9448441e-05 -197.47189 0 71900 -197.47189 -197.47189 -0.00018323823 -8.5385295e-05 -0.00052357529 5.9245888e-05 -197.47189 0 72000 -197.47189 -197.47189 -1.2725056e-06 -5.0741715e-05 -4.6957516e-05 9.3881715e-05 -197.47189 0 72100 -197.47189 -197.47189 5.5012708e-07 1.9871931e-06 1.7778136e-06 -2.1146255e-06 -197.47189 0 72200 -197.47189 -197.47189 -1.494714e-07 -5.6178921e-07 -6.8422064e-07 7.9759565e-07 -197.47189 0 72300 -197.47189 -197.47189 2.9781131e-06 1.7109961e-06 3.0577091e-06 4.165634e-06 -197.47189 0 72400 -197.47189 -197.47189 -5.8826091e-09 1.16072e-08 -4.5229395e-08 1.5974368e-08 -197.47189 0 72500 -197.47189 -197.47189 7.4746427e-09 2.0245573e-09 1.1427335e-08 8.9720356e-09 -197.47189 0 72547 -197.47189 -197.47189 1.047093e-09 7.9002308e-10 2.0549445e-10 2.1457616e-09 -197.47189 0 Loop time of 22.5142 on 1 procs for 1323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.471525269 -197.471889793 -197.471889793 Force two-norm initial, final = 0.214797 7.59595e-12 Force max component initial, final = 0.198722 6.90333e-12 Final line search alpha, max atom move = 1 6.90333e-12 Iterations, force evaluations = 1323 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.043 | 20.043 | 20.043 | 0.0 | 89.02 Neigh | 0.92652 | 0.92652 | 0.92652 | 0.0 | 4.12 Comm | 0.36685 | 0.36685 | 0.36685 | 0.0 | 1.63 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.023003 | 0.023003 | 0.023003 | 0.0 | 0.10 Other | | 1.155 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72547 -197.45577 -197.45577 8.1306945 -24.535542 -2.3274358 51.255061 -197.45577 0 72600 -197.45589 -197.45589 0.80851929 0.50783826 1.4038725 0.51384707 -197.45589 0 72700 -197.4559 -197.4559 1.6619253 1.4058419 1.8109146 1.7690195 -197.4559 0 72800 -197.4559 -197.4559 -0.11321847 -0.020382506 -0.069109807 -0.25016309 -197.4559 0 72900 -197.4559 -197.4559 -0.091183345 0.39716922 -0.7427132 0.071993942 -197.4559 0 73000 -197.4559 -197.4559 -0.032180452 -0.024506425 -0.045443367 -0.026591565 -197.4559 0 73100 -197.4559 -197.4559 0.0014941274 -0.062947482 -0.0091640634 0.076593927 -197.4559 0 73200 -197.4559 -197.4559 0.012840303 -5.842038e-05 0.019770673 0.018808656 -197.4559 0 73300 -197.4559 -197.4559 -0.054443924 -0.11746182 -0.061369442 0.015499494 -197.4559 0 73400 -197.4559 -197.4559 -0.001119568 -0.010879155 0.0080238133 -0.00050336282 -197.4559 0 73500 -197.4559 -197.4559 -0.00055916075 -0.0023028613 -0.00075947364 0.0013848527 -197.4559 0 73527 -197.4559 -197.4559 0.0010453397 0.0011778903 0.00081192421 0.0011462047 -197.4559 0 Loop time of 16.1521 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.455767672 -197.455904505 -197.455904505 Force two-norm initial, final = 0.184636 5.91798e-06 Force max component initial, final = 0.164919 3.79056e-06 Final line search alpha, max atom move = 1 3.79056e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 91.54 Neigh | 0.21048 | 0.21048 | 0.21048 | 0.0 | 1.30 Comm | 0.303 | 0.303 | 0.303 | 0.0 | 1.88 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 0.01 Other | | 0.8513 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 73527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73527 -197.45407 -197.45407 -8.0589519 -7.1877556 1.3204146 -18.309515 -197.45407 0 73600 -197.45409 -197.45409 1.438639 2.8874863 0.56792497 0.86050555 -197.45409 0 73700 -197.45409 -197.45409 -0.18341375 0.21559937 -0.32241165 -0.44342896 -197.45409 0 73800 -197.45409 -197.45409 -0.00094407886 -0.010272601 -0.46791132 0.47535168 -197.45409 0 73900 -197.4541 -197.4541 0.010775625 -0.21812932 0.18087034 0.069585856 -197.4541 0 74000 -197.4541 -197.4541 0.0031311133 0.020797637 0.0079775275 -0.019381824 -197.4541 0 74100 -197.4541 -197.4541 0.0044984589 0.0048175944 0.0036300994 0.0050476828 -197.4541 0 74200 -197.4541 -197.4541 -0.0021343525 -0.0034917457 -0.0023522929 -0.00055901889 -197.4541 0 74300 -197.4541 -197.4541 8.6955162e-05 8.320992e-05 9.0017919e-05 8.7637646e-05 -197.4541 0 74311 -197.4541 -197.4541 4.090796e-08 -4.5859993e-06 4.8440239e-06 -1.3530071e-07 -197.4541 0 Loop time of 12.8741 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.454072926 -197.454095259 -197.454095259 Force two-norm initial, final = 0.0638653 3.5495e-08 Force max component initial, final = 0.0589171 1.55862e-08 Final line search alpha, max atom move = 0.5 7.79311e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.815 | 11.815 | 11.815 | 0.0 | 91.78 Neigh | 0.085729 | 0.085729 | 0.085729 | 0.0 | 0.67 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 1.20 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.038211 | 0.038211 | 0.038211 | 0.0 | 0.30 Other | | 0.7805 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 74311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74311 -197.4669 -197.4669 -3.5153825 25.607327 -7.1191612 -29.034313 -197.4669 0 74400 -197.46698 -197.46698 -0.27504634 -0.30499302 -0.3388507 -0.18129531 -197.46698 0 74500 -197.46699 -197.46699 0.1624092 0.30353954 0.25813195 -0.074443894 -197.46699 0 74600 -197.46699 -197.46699 -0.069527543 -0.132286 -0.063183834 -0.013112793 -197.46699 0 74700 -197.46699 -197.46699 0.0021039073 0.00208674 0.0022014385 0.0020235435 -197.46699 0 74781 -197.46699 -197.46699 -0.0022068605 -0.001261384 -0.0035888357 -0.001770362 -197.46699 0 Loop time of 7.90069 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.466900004 -197.466987423 -197.466987423 Force two-norm initial, final = 0.127948 1.35259e-05 Force max component initial, final = 0.093423 1.1548e-05 Final line search alpha, max atom move = 1 1.1548e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0893 | 7.0893 | 7.0893 | 0.0 | 89.73 Neigh | 0.25867 | 0.25867 | 0.25867 | 0.0 | 3.27 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 2.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.3739 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 74781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74781 -197.49214 -197.49214 -12.256073 25.364333 12.766152 -74.898704 -197.49214 0 74800 -197.49242 -197.49242 -4.8140065 8.4722923 -4.4597358 -18.454576 -197.49242 0 74900 -197.49248 -197.49248 -0.30589713 0.010077457 -0.83485343 -0.092915419 -197.49248 0 75000 -197.49249 -197.49249 0.16243324 0.27134111 -0.06177482 0.27773343 -197.49249 0 75100 -197.49249 -197.49249 -0.065544005 0.01777564 0.016199424 -0.23060708 -197.49249 0 75200 -197.49249 -197.49249 0.02414737 0.0042652581 0.019213365 0.048963486 -197.49249 0 75300 -197.49249 -197.49249 0.013629871 0.027626059 -0.033972356 0.04723591 -197.49249 0 75400 -197.49249 -197.49249 0.0032602515 0.017625859 0.017788934 -0.025634039 -197.49249 0 75500 -197.49249 -197.49249 0.03384338 0.033997925 0.031647895 0.035884322 -197.49249 0 75600 -197.49249 -197.49249 1.9299814e-06 1.4185978e-05 1.1928297e-05 -2.0324331e-05 -197.49249 0 75700 -197.49249 -197.49249 -3.0719089e-08 -3.0095622e-07 -1.2273064e-07 3.315296e-07 -197.49249 0 75800 -197.49249 -197.49249 1.4873824e-08 2.1166099e-08 7.2885832e-09 1.6166791e-08 -197.49249 0 75900 -197.49249 -197.49249 7.4341758e-09 1.3194639e-09 1.7373016e-08 3.6100479e-09 -197.49249 0 75937 -197.49249 -197.49249 -2.79412e-09 -9.181635e-09 -2.9004478e-09 3.6997229e-09 -197.49249 0 Loop time of 19.0032 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.492143605 -197.492486518 -197.492486518 Force two-norm initial, final = 0.260718 3.73807e-11 Force max component initial, final = 0.240991 2.95361e-11 Final line search alpha, max atom move = 1 2.95361e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.999 | 16.999 | 16.999 | 0.0 | 89.45 Neigh | 0.29663 | 0.29663 | 0.29663 | 0.0 | 1.56 Comm | 0.39866 | 0.39866 | 0.39866 | 0.0 | 2.10 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.11 Modify | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.12 Other | | 1.265 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 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 : 75937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75937 -197.52902 -197.52902 -11.265252 36.115999 19.829284 -89.74104 -197.52902 0 76000 -197.52961 -197.52961 -6.0901147 -4.4161733 -2.8291748 -11.024996 -197.52961 0 76100 -197.52964 -197.52964 -0.25643151 0.2122977 1.2191055 -2.2006978 -197.52964 0 76200 -197.52964 -197.52964 -0.089175063 -0.051440567 -0.064974464 -0.15111016 -197.52964 0 76300 -197.52964 -197.52964 5.6720981e-05 -9.3868001e-05 -0.0002447053 0.00050873624 -197.52964 0 76400 -197.52964 -197.52964 -0.00020605561 -0.00018082959 -0.00020299514 -0.00023434209 -197.52964 0 76500 -197.52964 -197.52964 -1.0886064e-08 3.4465575e-08 1.0889453e-07 -1.760183e-07 -197.52964 0 76578 -197.52964 -197.52964 -1.630715e-08 1.098441e-08 -6.6299603e-08 6.3937434e-09 -197.52964 0 Loop time of 11.0019 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.529015163 -197.529639985 -197.529639985 Force two-norm initial, final = 0.322725 2.22093e-10 Force max component initial, final = 0.288707 2.13267e-10 Final line search alpha, max atom move = 1 2.13267e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5836 | 9.5836 | 9.5836 | 0.0 | 87.11 Neigh | 0.51988 | 0.51988 | 0.51988 | 0.0 | 4.73 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 2.21 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.6533 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 133 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 : 76578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76578 -197.57668 -197.57668 -21.869403 48.471169 4.6074259 -118.68681 -197.57668 0 76600 -197.57765 -197.57765 -0.21802175 -1.1064731 7.0884327 -6.6360248 -197.57765 0 76700 -197.57779 -197.57779 2.4435435 1.9522567 -1.1657939 6.5441675 -197.57779 0 76800 -197.5778 -197.5778 0.03512633 0.011701393 -0.004253144 0.097930739 -197.5778 0 76900 -197.5778 -197.5778 -0.0075875859 0.095642364 -0.065108445 -0.053296677 -197.5778 0 77000 -197.5778 -197.5778 0.010337533 -0.015386505 -0.0017183229 0.048117427 -197.5778 0 77100 -197.5778 -197.5778 8.7645132e-05 0.00030640381 -6.1549925e-05 1.808151e-05 -197.5778 0 77107 -197.5778 -197.5778 -0.00036598121 -0.00046176761 -0.00056252839 -7.3647632e-05 -197.5778 0 Loop time of 9.40161 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 = -197.576679843 -197.577799027 -197.577799027 Force two-norm initial, final = 0.419541 2.355e-06 Force max component initial, final = 0.381787 1.8093e-06 Final line search alpha, max atom move = 1 1.8093e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0538 | 8.0538 | 8.0538 | 0.0 | 85.66 Neigh | 0.76679 | 0.76679 | 0.76679 | 0.0 | 8.16 Comm | 0.21594 | 0.21594 | 0.21594 | 0.0 | 2.30 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.01 Other | | 0.3638 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77107 -197.63469 -197.63469 -20.17483 63.321177 12.343551 -136.18922 -197.63469 0 77200 -197.6363 -197.6363 0.87911775 2.7808227 2.7953212 -2.9387906 -197.6363 0 77300 -197.63636 -197.63636 -5.4230739 -3.8501394 -4.4117511 -8.0073311 -197.63636 0 77400 -197.63639 -197.63639 -1.8188079 -3.0471602 -2.8254345 0.41617093 -197.63639 0 77500 -197.63639 -197.63639 -0.062457613 -0.088777151 -0.17825143 0.079655743 -197.63639 0 77600 -197.63639 -197.63639 0.33101349 0.66886496 0.23426184 0.089913667 -197.63639 0 77700 -197.63639 -197.63639 -0.018816836 -0.026395312 -0.0040979494 -0.025957246 -197.63639 0 77800 -197.63639 -197.63639 0.025077831 0.0032449469 -0.033609481 0.10559803 -197.63639 0 77900 -197.63639 -197.63639 -0.00037515341 -0.00049262932 -0.00035437723 -0.00027845369 -197.63639 0 78000 -197.63639 -197.63639 -0.00024873478 -0.00047327824 0.00033599813 -0.00060892423 -197.63639 0 78100 -197.63639 -197.63639 -3.7881344e-05 -0.00010011707 -0.00013352177 0.00011999481 -197.63639 0 78181 -197.63639 -197.63639 -8.7659862e-09 1.3437642e-07 -2.704344e-07 1.0976002e-07 -197.63639 0 Loop time of 19.2389 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.634687205 -197.636391842 -197.636391842 Force two-norm initial, final = 0.493032 6.46866e-09 Force max component initial, final = 0.438007 1.28328e-09 Final line search alpha, max atom move = 0.5 6.41639e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.09 | 16.09 | 16.09 | 0.0 | 83.63 Neigh | 1.7855 | 1.7855 | 1.7855 | 0.0 | 9.28 Comm | 0.45186 | 0.45186 | 0.45186 | 0.0 | 2.35 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.12 Other | | 0.8882 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 382 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78181 -197.70224 -197.70224 -24.155278 69.540821 14.968216 -156.97487 -197.70224 0 78200 -197.70404 -197.70404 -4.1591932 34.208315 -3.0869765 -43.598918 -197.70404 0 78300 -197.70433 -197.70433 -1.8779564 -1.6388472 -0.76361444 -3.2314076 -197.70433 0 78400 -197.70437 -197.70437 -0.30730793 0.37690709 0.49705573 -1.7958866 -197.70437 0 78500 -197.70438 -197.70438 0.18603625 -0.51382602 -0.4876972 1.559632 -197.70438 0 78600 -197.70438 -197.70438 0.0097576325 -0.27009693 0.10748913 0.19188069 -197.70438 0 78700 -197.70438 -197.70438 0.0088087804 -0.014493334 0.073044826 -0.032125151 -197.70438 0 78800 -197.70438 -197.70438 0.0001143066 0.000803311 -0.0016447451 0.0011843539 -197.70438 0 78900 -197.70438 -197.70438 0.00014338894 0.00012443565 0.00011091301 0.00019481816 -197.70438 0 78955 -197.70438 -197.70438 0.00033623613 0.00045408984 0.00024494845 0.00030967009 -197.70438 0 Loop time of 14.1182 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.702242493 -197.704378323 -197.704378323 Force two-norm initial, final = 0.563874 1.93624e-06 Force max component initial, final = 0.504728 1.45938e-06 Final line search alpha, max atom move = 1 1.45938e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.587 | 11.587 | 11.587 | 0.0 | 82.07 Neigh | 1.3602 | 1.3602 | 1.3602 | 0.0 | 9.63 Comm | 0.39525 | 0.39525 | 0.39525 | 0.0 | 2.80 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.15 Modify | 0.042293 | 0.042293 | 0.042293 | 0.0 | 0.30 Other | | 0.7129 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 296 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78955 -197.77688 -197.77688 -32.923268 65.961469 13.754603 -178.48588 -197.77688 0 79000 -197.77944 -197.77944 -13.536652 -16.639696 4.9411701 -28.911431 -197.77944 0 79100 -197.77957 -197.77957 -1.2023898 -4.8375567 0.15385775 1.0765296 -197.77957 0 79200 -197.77961 -197.77961 0.50662089 0.17641661 -1.1226707 2.4661167 -197.77961 0 79300 -197.77961 -197.77961 -0.11862986 -0.099025605 -0.12342455 -0.13343943 -197.77961 0 79400 -197.77961 -197.77961 -0.071324797 -0.047717417 -0.10287953 -0.063377442 -197.77961 0 79500 -197.77961 -197.77961 -0.0078971289 -0.045416533 -0.020665296 0.042390442 -197.77961 0 79600 -197.77961 -197.77961 0.056384506 0.062449129 0.0084868269 0.098217563 -197.77961 0 79700 -197.77961 -197.77961 -0.025816151 -0.019331993 -0.026379308 -0.031737153 -197.77961 0 79800 -197.77961 -197.77961 -7.6405946e-05 0.0011264792 -0.00056691966 -0.00078877739 -197.77961 0 79900 -197.77961 -197.77961 -3.9253138e-06 2.6703613e-05 -1.7296418e-05 -2.1183136e-05 -197.77961 0 80000 -197.77961 -197.77961 -2.2954044e-07 2.5172543e-06 3.0579504e-07 -3.5116707e-06 -197.77961 0 80100 -197.77961 -197.77961 -5.6102186e-09 9.2777229e-08 -7.7749369e-08 -3.1858516e-08 -197.77961 0 80200 -197.77961 -197.77961 -2.9794736e-10 -3.8498288e-10 -1.6152884e-09 1.1064292e-09 -197.77961 0 80230 -197.77961 -197.77961 -4.2812922e-10 -4.2555146e-09 -3.4904848e-09 6.4616118e-09 -197.77961 0 Loop time of 21.7441 on 1 procs for 1275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.776881151 -197.779607874 -197.779607874 Force two-norm initial, final = 0.624151 2.90481e-11 Force max component initial, final = 0.573772 2.07759e-11 Final line search alpha, max atom move = 1 2.07759e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.884 | 18.884 | 18.884 | 0.0 | 86.85 Neigh | 0.93914 | 0.93914 | 0.93914 | 0.0 | 4.32 Comm | 0.55162 | 0.55162 | 0.55162 | 0.0 | 2.54 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.022993 | 0.022993 | 0.022993 | 0.0 | 0.11 Other | | 1.346 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80230 -197.85665 -197.85665 -52.749788 51.477541 21.788792 -231.5157 -197.85665 0 80300 -197.86022 -197.86022 0.36236155 -6.6312279 -0.070681316 7.7889939 -197.86022 0 80400 -197.86039 -197.86039 -4.6576036 -1.6366558 -4.4286241 -7.9075309 -197.86039 0 80500 -197.86041 -197.86041 0.36985571 0.039256398 0.2937578 0.77655294 -197.86041 0 80600 -197.86042 -197.86042 -0.17872419 0.29180006 -0.35866129 -0.46931133 -197.86042 0 80700 -197.86042 -197.86042 -0.011302037 -0.082220649 -0.0041047388 0.052419276 -197.86042 0 80800 -197.86042 -197.86042 -0.018532905 -0.0086494952 -0.022145877 -0.024803342 -197.86042 0 80900 -197.86042 -197.86042 2.9259616e-05 0.0001631218 0.0025785037 -0.0026538467 -197.86042 0 81000 -197.86042 -197.86042 1.4521334e-06 1.9763446e-06 1.5571274e-06 8.2292808e-07 -197.86042 0 81100 -197.86042 -197.86042 -2.2017911e-06 -6.7373154e-07 -2.0105817e-06 -3.92106e-06 -197.86042 0 81200 -197.86042 -197.86042 7.4348193e-07 4.525902e-07 -3.3616514e-07 2.1140207e-06 -197.86042 0 81300 -197.86042 -197.86042 -4.5410113e-07 -4.2582796e-07 -5.6130664e-07 -3.7516879e-07 -197.86042 0 81400 -197.86042 -197.86042 -1.9591421e-09 6.2907914e-10 2.4144614e-08 -3.065112e-08 -197.86042 0 81500 -197.86042 -197.86042 -6.7746565e-10 -3.4981208e-09 -2.7910675e-09 4.2567913e-09 -197.86042 0 81564 -197.86042 -197.86042 8.919225e-10 9.8525232e-10 8.0194874e-10 8.8856645e-10 -197.86042 0 Loop time of 23.3066 on 1 procs for 1334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856645634 -197.860419185 -197.860419185 Force two-norm initial, final = 0.775781 5.40495e-12 Force max component initial, final = 0.744048 3.16442e-12 Final line search alpha, max atom move = 1 3.16442e-12 Iterations, force evaluations = 1334 2667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 86.73 Neigh | 1.4617 | 1.4617 | 1.4617 | 0.0 | 6.27 Comm | 0.45645 | 0.45645 | 0.45645 | 0.0 | 1.96 Output | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.09 Modify | 0.023138 | 0.023138 | 0.023138 | 0.0 | 0.10 Other | | 1.132 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 308 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81564 -197.93994 -197.93994 -50.544022 43.871752 24.313721 -219.81754 -197.93994 0 81600 -197.94358 -197.94358 10.505332 13.546444 28.769739 -10.800187 -197.94358 0 81700 -197.94396 -197.94396 -0.17820874 -0.79008893 -0.18290214 0.43836487 -197.94396 0 81800 -197.94398 -197.94398 0.34007351 0.32993634 0.52500593 0.16527825 -197.94398 0 81900 -197.94398 -197.94398 -0.003909156 0.012714024 0.080173436 -0.10461493 -197.94398 0 82000 -197.94398 -197.94398 -0.0012913943 -0.0021124964 -0.0018743457 0.00011265927 -197.94398 0 82100 -197.94398 -197.94398 0.00045071214 0.00010457927 0.00089955357 0.00034800357 -197.94398 0 82200 -197.94398 -197.94398 -8.2804444e-05 -8.6909872e-05 -0.00011458297 -4.6920491e-05 -197.94398 0 82300 -197.94398 -197.94398 4.186385e-09 1.9223496e-08 1.0893196e-08 -1.7557537e-08 -197.94398 0 82400 -197.94398 -197.94398 -2.6550748e-09 -7.7822833e-09 9.2234961e-10 -1.1052906e-09 -197.94398 0 82407 -197.94398 -197.94398 -8.539468e-10 -1.0601285e-09 -5.4702892e-10 -9.5468296e-10 -197.94398 0 Loop time of 15.0123 on 1 procs for 843 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 = -197.939937886 -197.94398069 -197.94398069 Force two-norm initial, final = 0.735683 6.73837e-12 Force max component initial, final = 0.706178 3.40351e-12 Final line search alpha, max atom move = 1 3.40351e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.684 | 12.684 | 12.684 | 0.0 | 84.49 Neigh | 1.0028 | 1.0028 | 1.0028 | 0.0 | 6.68 Comm | 0.27665 | 0.27665 | 0.27665 | 0.0 | 1.84 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.14 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.01 Other | | 1.027 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 226 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82407 -198.02361 -198.02361 -50.589224 26.059841 24.387669 -202.21518 -198.02361 0 82500 -198.02696 -198.02696 5.0912946 5.9463252 0.53936348 8.7881952 -198.02696 0 82600 -198.02707 -198.02707 -3.0772313 1.9453782 3.4423794 -14.619452 -198.02707 0 82700 -198.02712 -198.02712 -1.4734624 -0.71803193 -0.88150826 -2.8208469 -198.02712 0 82800 -198.02713 -198.02713 -0.38536719 -0.35448301 -0.60808866 -0.1935299 -198.02713 0 82900 -198.02714 -198.02714 -0.10887435 0.45138341 -0.18150108 -0.59650538 -198.02714 0 83000 -198.02714 -198.02714 -0.022995046 -0.048921756 -0.061849466 0.041786084 -198.02714 0 83100 -198.02714 -198.02714 0.053482734 0.036794474 0.030795747 0.092857982 -198.02714 0 83200 -198.02714 -198.02714 -0.11464173 -0.21191028 0.018735873 -0.15075077 -198.02714 0 83300 -198.02714 -198.02714 -0.0002013284 -0.00017119056 -0.00029904691 -0.00013374772 -198.02714 0 83400 -198.02714 -198.02714 -3.3701088e-06 2.7940298e-05 -1.3613888e-05 -2.4436736e-05 -198.02714 0 83500 -198.02714 -198.02714 6.4961295e-07 2.9457053e-07 -3.7939258e-07 2.0336609e-06 -198.02714 0 83548 -198.02714 -198.02714 -3.5170676e-06 -1.7255693e-06 -2.9938728e-06 -5.8317608e-06 -198.02714 0 Loop time of 21.2975 on 1 procs for 1141 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 = -198.023613034 -198.027136386 -198.027136386 Force two-norm initial, final = 0.671502 2.19183e-08 Force max component initial, final = 0.649355 1.87308e-08 Final line search alpha, max atom move = 1 1.87308e-08 Iterations, force evaluations = 1141 2281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.755 | 17.755 | 17.755 | 0.0 | 83.37 Neigh | 2.0653 | 2.0653 | 2.0653 | 0.0 | 9.70 Comm | 0.62319 | 0.62319 | 0.62319 | 0.0 | 2.93 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.11 Other | | 0.8312 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 434 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83548 -198.1024 -198.1024 -45.56657 11.1654 34.259895 -182.125 -198.1024 0 83600 -198.10514 -198.10514 11.165813 15.259405 22.821699 -4.583664 -198.10514 0 83700 -198.10539 -198.10539 -1.3593391 -2.5511626 -4.9580328 3.4311782 -198.10539 0 83800 -198.10541 -198.10541 -1.2031468 -1.2211524 -1.7506802 -0.63760777 -198.10541 0 83900 -198.10542 -198.10542 0.01995066 0.047614534 0.054713334 -0.042475889 -198.10542 0 84000 -198.10542 -198.10542 -0.059540965 -0.052711061 -0.054170367 -0.071741468 -198.10542 0 84100 -198.10542 -198.10542 -0.028096032 -0.003171486 -0.013335382 -0.067781229 -198.10542 0 84200 -198.10542 -198.10542 0.053658908 0.12454144 0.11145938 -0.0750241 -198.10542 0 84300 -198.10542 -198.10542 0.047275628 0.16649582 -0.01457579 -0.010093146 -198.10542 0 84400 -198.10542 -198.10542 0.0072523094 0.023717056 0.031111999 -0.033072127 -198.10542 0 84500 -198.10542 -198.10542 -0.011802539 -0.010017439 -0.012434809 -0.01295537 -198.10542 0 84600 -198.10542 -198.10542 -0.0018375569 -0.015091116 0.0078007602 0.0017776849 -198.10542 0 84700 -198.10542 -198.10542 0.011892798 0.0066224153 0.01350504 0.01555094 -198.10542 0 84800 -198.10542 -198.10542 0.0062974143 0.0043991013 0.0048681025 0.0096250392 -198.10542 0 84900 -198.10542 -198.10542 0.0020339446 0.00094180988 -0.002271483 0.0074315068 -198.10542 0 85000 -198.10542 -198.10542 0.00097975564 0.00015833125 0.0018980078 0.00088292789 -198.10542 0 85100 -198.10542 -198.10542 -4.8554689e-06 -4.3000289e-06 -4.3186104e-06 -5.9477673e-06 -198.10542 0 85197 -198.10542 -198.10542 -5.3449037e-09 1.1828313e-07 2.207547e-07 -3.5507254e-07 -198.10542 0 Loop time of 27.9809 on 1 procs for 1649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.102396488 -198.105416347 -198.105416347 Force two-norm initial, final = 0.607559 1.40128e-09 Force max component initial, final = 0.584634 1.14005e-09 Final line search alpha, max atom move = 1 1.14005e-09 Iterations, force evaluations = 1649 3297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.427 | 24.427 | 24.427 | 0.0 | 87.30 Neigh | 1.4876 | 1.4876 | 1.4876 | 0.0 | 5.32 Comm | 0.62434 | 0.62434 | 0.62434 | 0.0 | 2.23 Output | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.08 Modify | 0.023799 | 0.023799 | 0.023799 | 0.0 | 0.09 Other | | 1.397 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 272 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85197 -198.17181 -198.17181 -26.381208 6.1496891 59.758925 -145.05224 -198.17181 0 85200 -198.17222 -198.17222 -17.844029 118.87162 -112.25038 -60.153327 -198.17222 0 85300 -198.17395 -198.17395 -2.8825616 -1.6509094 -0.24323026 -6.7535453 -198.17395 0 85400 -198.17402 -198.17402 0.70149679 1.1637646 1.1249958 -0.18427003 -198.17402 0 85500 -198.17402 -198.17402 0.099037989 0.069471795 0.03764607 0.1899961 -198.17402 0 85600 -198.17402 -198.17402 0.11397175 0.17431678 0.082166557 0.085431919 -198.17402 0 85700 -198.17402 -198.17402 -0.0011849244 -0.00037497193 -0.020769022 0.01758922 -198.17402 0 85800 -198.17402 -198.17402 -1.7596145e-05 -0.00011658557 -0.00036352251 0.00042731964 -198.17402 0 85900 -198.17402 -198.17402 -1.9410672e-05 -5.4915808e-05 -7.4116101e-06 4.0954029e-06 -198.17402 0 85963 -198.17402 -198.17402 -8.9122586e-08 -3.2919229e-06 8.3454403e-07 2.1900111e-06 -198.17402 0 Loop time of 13.5746 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171809285 -198.174024945 -198.174024945 Force two-norm initial, final = 0.513844 3.16082e-08 Force max component initial, final = 0.465484 1.0561e-08 Final line search alpha, max atom move = 0.5 5.28051e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 84.12 Neigh | 1.0551 | 1.0551 | 1.0551 | 0.0 | 7.77 Comm | 0.3582 | 0.3582 | 0.3582 | 0.0 | 2.64 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.7412 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 229 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85963 -198.22751 -198.22751 -17.468968 -9.7110648 70.688802 -113.38464 -198.22751 0 86000 -198.22873 -198.22873 2.8571494 2.4374775 0.26343567 5.870535 -198.22873 0 86100 -198.22884 -198.22884 -0.63593923 0.59529964 0.34352101 -2.8466383 -198.22884 0 86200 -198.22887 -198.22887 -0.18415063 -0.32799331 -0.40294093 0.17848235 -198.22887 0 86300 -198.22888 -198.22888 0.042496815 0.064104637 0.065547116 -0.002161309 -198.22888 0 86400 -198.22888 -198.22888 0.14469985 0.011643194 0.073069618 0.34938675 -198.22888 0 86500 -198.22888 -198.22888 0.009655298 -0.037265471 -0.010401219 0.076632583 -198.22888 0 86600 -198.22888 -198.22888 -0.012540123 -0.052621986 -0.022876982 0.0378786 -198.22888 0 86700 -198.22888 -198.22888 0.00036151447 0.00058678903 0.00035245745 0.00014529691 -198.22888 0 86800 -198.22888 -198.22888 5.0055133e-05 0.000455054 0.00015748036 -0.00046236897 -198.22888 0 86898 -198.22888 -198.22888 7.2308657e-06 7.4272714e-06 6.7700337e-06 7.495292e-06 -198.22888 0 Loop time of 16.9307 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227507822 -198.228878245 -198.228878245 Force two-norm initial, final = 0.437289 4.31131e-08 Force max component initial, final = 0.363782 2.40535e-08 Final line search alpha, max atom move = 1 2.40535e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.021 | 14.021 | 14.021 | 0.0 | 82.81 Neigh | 1.6658 | 1.6658 | 1.6658 | 0.0 | 9.84 Comm | 0.38096 | 0.38096 | 0.38096 | 0.0 | 2.25 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.11 Other | | 0.8447 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 334 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86898 -198.26685 -198.26685 -10.567442 -31.712055 77.774644 -77.764915 -198.26685 0 86900 -198.26694 -198.26694 -9.9224764 -7.9915835 -18.75205 -3.0237955 -198.26694 0 87000 -198.26753 -198.26753 1.8167159 5.3296023 3.9611527 -3.8406075 -198.26753 0 87100 -198.26755 -198.26755 0.36335978 0.33836568 0.72561986 0.026093785 -198.26755 0 87200 -198.26755 -198.26755 -0.072604296 -0.12075827 -0.022406211 -0.074648409 -198.26755 0 87300 -198.26755 -198.26755 -0.0084325522 0.012207927 0.0036070277 -0.041112611 -198.26755 0 87400 -198.26755 -198.26755 -9.9078961e-06 9.2745939e-05 -0.00012149017 -9.7946238e-07 -198.26755 0 87500 -198.26755 -198.26755 -1.2220716e-07 1.7746521e-07 -1.6743948e-07 -3.7664721e-07 -198.26755 0 87600 -198.26755 -198.26755 -3.6366873e-09 -3.7758488e-09 -1.9049634e-09 -5.2292497e-09 -198.26755 0 87700 -198.26755 -198.26755 7.7034852e-10 1.1779051e-09 3.7606046e-09 -2.6274642e-09 -198.26755 0 87755 -198.26755 -198.26755 -1.131915e-09 -1.6015671e-09 -2.069522e-10 -1.5872256e-09 -198.26755 0 Loop time of 14.7654 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.266853395 -198.267551372 -198.267551372 Force two-norm initial, final = 0.371548 7.68516e-12 Force max component initial, final = 0.249502 5.13823e-12 Final line search alpha, max atom move = 1 5.13823e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.954 | 12.954 | 12.954 | 0.0 | 87.73 Neigh | 0.67831 | 0.67831 | 0.67831 | 0.0 | 4.59 Comm | 0.24811 | 0.24811 | 0.24811 | 0.0 | 1.68 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.01 Other | | 0.8831 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23265 ave 23265 max 23265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23265 Ave neighs/atom = 200.56 Neighbor list builds = 157 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87755 -198.28901 -198.28901 -3.3025146 -51.501455 82.534246 -40.940334 -198.28901 0 87800 -198.28927 -198.28927 -1.7506692 2.1016004 -4.011026 -3.342582 -198.28927 0 87900 -198.28929 -198.28929 -0.11921067 -0.19337023 -0.11254329 -0.051718496 -198.28929 0 88000 -198.28929 -198.28929 -0.23533967 -0.48989732 0.13368356 -0.34980525 -198.28929 0 88100 -198.28929 -198.28929 -0.082784148 -0.20426215 -0.13813286 0.094042562 -198.28929 0 88200 -198.28929 -198.28929 0.0010263376 0.0041221863 -0.0081070035 0.00706383 -198.28929 0 88300 -198.28929 -198.28929 0.0022824276 0.0022038504 0.0028732095 0.0017702227 -198.28929 0 88400 -198.28929 -198.28929 1.971938e-05 0.00015813565 -8.4990292e-05 -1.3987214e-05 -198.28929 0 88500 -198.28929 -198.28929 3.915558e-08 3.0469181e-07 1.0770586e-06 -1.2642837e-06 -198.28929 0 88510 -198.28929 -198.28929 -1.1665737e-08 -1.0472977e-08 3.9526519e-09 -2.8476885e-08 -198.28929 0 Loop time of 12.7435 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.289010605 -198.28928951 -198.28928951 Force two-norm initial, final = 0.340121 1.38407e-09 Force max component initial, final = 0.264753 4.61541e-10 Final line search alpha, max atom move = 0.5 2.3077e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.501 | 11.501 | 11.501 | 0.0 | 90.25 Neigh | 0.4052 | 0.4052 | 0.4052 | 0.0 | 3.18 Comm | 0.23339 | 0.23339 | 0.23339 | 0.0 | 1.83 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 0.6025 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 Neighbor list builds = 67 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 : 88510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88510 -198.29505 -198.29505 3.5743562 -67.636702 84.89337 -6.533599 -198.29505 0 88600 -198.29515 -198.29515 -0.14455183 -0.4687592 -0.35168369 0.3867874 -198.29515 0 88700 -198.29515 -198.29515 -0.22431148 -0.26731976 -0.23500674 -0.17060794 -198.29515 0 88800 -198.29515 -198.29515 0.026049936 0.082580507 0.031453432 -0.035884129 -198.29515 0 88900 -198.29515 -198.29515 0.029272159 0.038320055 0.03927225 0.010224174 -198.29515 0 89000 -198.29515 -198.29515 -0.0018751428 -0.0035986165 -0.0026044959 0.00057768382 -198.29515 0 89100 -198.29515 -198.29515 -3.5627646e-05 1.0764926e-05 -7.8524246e-05 -3.9123618e-05 -198.29515 0 89200 -198.29515 -198.29515 1.6573825e-07 1.6428668e-07 1.393655e-07 1.9356256e-07 -198.29515 0 89300 -198.29515 -198.29515 1.6307113e-10 -2.7072858e-09 1.1616006e-09 2.0348987e-09 -198.29515 0 89367 -198.29515 -198.29515 1.0837933e-09 9.3991586e-10 6.1429367e-10 1.6971704e-09 -198.29515 0 Loop time of 14.129 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295048095 -198.295147681 -198.295147681 Force two-norm initial, final = 0.348935 7.81738e-12 Force max component initial, final = 0.272315 5.44433e-12 Final line search alpha, max atom move = 1 5.44433e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 92.02 Neigh | 0.059467 | 0.059467 | 0.059467 | 0.0 | 0.42 Comm | 0.21024 | 0.21024 | 0.21024 | 0.0 | 1.49 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 0.8551 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 89367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89367 -198.28836 -198.28836 -3.1098305 -3.4286571 -14.62436 8.7235256 -198.28836 0 89400 -198.28838 -198.28838 0.50132562 0.72227824 0.23405747 0.54764115 -198.28838 0 89500 -198.28838 -198.28838 -0.31888184 -0.46786259 -0.22005312 -0.26872981 -198.28838 0 89600 -198.28838 -198.28838 0.34236936 0.39862147 0.31786151 0.31062512 -198.28838 0 89700 -198.28838 -198.28838 -0.073712592 -0.048355392 0.041627611 -0.21441 -198.28838 0 89800 -198.28838 -198.28838 0.074207867 -0.009760638 0.10153392 0.13085032 -198.28838 0 89900 -198.28838 -198.28838 0.018260509 0.011094294 0.017425086 0.026262146 -198.28838 0 90000 -198.28838 -198.28838 0.0011217232 -0.002903304 0.0011801736 0.0050883 -198.28838 0 90100 -198.28838 -198.28838 -4.6135834e-05 -1.9473318e-05 0.00020266841 -0.00032160259 -198.28838 0 90152 -198.28838 -198.28838 4.1215312e-06 -1.1651667e-05 3.3074547e-05 -9.0582867e-06 -198.28838 0 Loop time of 12.7391 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.28836146 -198.28837903 -198.28837903 Force two-norm initial, final = 0.0565269 4.31091e-07 Force max component initial, final = 0.046912 1.061e-07 Final line search alpha, max atom move = 0.5 5.30501e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.831 | 11.831 | 11.831 | 0.0 | 92.87 Neigh | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.34 Comm | 0.18938 | 0.18938 | 0.18938 | 0.0 | 1.49 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.058636 | 0.058636 | 0.058636 | 0.0 | 0.46 Other | | 0.6167 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 90152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90152 -198.27957 -198.27957 3.8316351 -90.342016 82.600489 19.236432 -198.27957 0 90200 -198.27972 -198.27972 0.22409233 -0.065547355 0.066606014 0.67121834 -198.27972 0 90300 -198.27972 -198.27972 0.13201916 0.10405465 0.43109602 -0.13909319 -198.27972 0 90400 -198.27972 -198.27972 0.16850424 0.16598917 0.18739015 0.1521334 -198.27972 0 90500 -198.27972 -198.27972 0.0099048623 -0.013187463 0.015126182 0.027775867 -198.27972 0 90600 -198.27972 -198.27972 -0.00083318659 -0.00088603976 -0.00075677783 -0.00085674218 -198.27972 0 90622 -198.27972 -198.27972 -0.00010593401 -0.00017313922 -3.7179452e-05 -0.00010748337 -198.27972 0 Loop time of 7.75089 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.279573524 -198.279722001 -198.279722001 Force two-norm initial, final = 0.397719 7.12677e-07 Force max component initial, final = 0.289794 5.55629e-07 Final line search alpha, max atom move = 1 5.55629e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9914 | 6.9914 | 6.9914 | 0.0 | 90.20 Neigh | 0.07076 | 0.07076 | 0.07076 | 0.0 | 0.91 Comm | 0.18744 | 0.18744 | 0.18744 | 0.0 | 2.42 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.01 Other | | 0.5002 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90622 -198.26183 -198.26183 1.6581862 -98.213218 69.882982 33.304795 -198.26183 0 90700 -198.26206 -198.26206 -0.28455893 -0.050551986 -0.6595078 -0.143617 -198.26206 0 90800 -198.26206 -198.26206 -0.066937168 -0.2789035 0.02824531 0.049846685 -198.26206 0 90900 -198.26206 -198.26206 -0.031156061 0.16520794 0.067851845 -0.32652797 -198.26206 0 91000 -198.26207 -198.26207 0.16647714 0.081681819 0.55222177 -0.13447218 -198.26207 0 91100 -198.26207 -198.26207 -0.027310787 -0.057571326 0.01426635 -0.038627387 -198.26207 0 91200 -198.26207 -198.26207 -0.00010182312 -0.00010831119 3.2649114e-05 -0.00022980727 -198.26207 0 91300 -198.26207 -198.26207 -2.5024711e-06 -8.4464695e-06 -1.250485e-05 1.3443906e-05 -198.26207 0 91400 -198.26207 -198.26207 -2.7410972e-07 -1.2146698e-07 -5.450993e-07 -1.5576288e-07 -198.26207 0 91500 -198.26207 -198.26207 -2.3782345e-09 -3.0023769e-09 -4.6677031e-09 5.3537646e-10 -198.26207 0 91600 -198.26207 -198.26207 1.0455944e-09 9.3265774e-10 1.5471949e-09 6.5693053e-10 -198.26207 0 91695 -198.26207 -198.26207 4.7584956e-10 5.1971831e-10 4.067582e-10 5.0107217e-10 -198.26207 0 Loop time of 17.6376 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261827527 -198.262065159 -198.262065159 Force two-norm initial, final = 0.402035 2.74468e-12 Force max component initial, final = 0.31505 1.66789e-12 Final line search alpha, max atom move = 1 1.66789e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.286 | 16.286 | 16.286 | 0.0 | 92.34 Neigh | 0.18476 | 0.18476 | 0.18476 | 0.0 | 1.05 Comm | 0.27063 | 0.27063 | 0.27063 | 0.0 | 1.53 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 0.894 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 91695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91695 -198.23837 -198.23837 10.432483 -84.211527 63.699681 51.809296 -198.23837 0 91700 -198.23859 -198.23859 3.819786 21.919228 25.524628 -35.984498 -198.23859 0 91800 -198.2387 -198.2387 -0.8314149 -1.2395454 -1.4672973 0.21259795 -198.2387 0 91900 -198.23871 -198.23871 0.10798715 0.29675411 0.17956632 -0.15235898 -198.23871 0 92000 -198.23871 -198.23871 0.029664351 0.096535581 -0.048202837 0.04066031 -198.23871 0 92100 -198.23871 -198.23871 0.00046792638 0.00077144692 -7.0406987e-05 0.00070273921 -198.23871 0 92200 -198.23871 -198.23871 4.1859919e-07 -1.7954269e-06 6.9402547e-06 -3.8890303e-06 -198.23871 0 92300 -198.23871 -198.23871 1.2562128e-07 1.5532942e-07 1.1583589e-07 1.0569853e-07 -198.23871 0 92400 -198.23871 -198.23871 -2.3087009e-10 1.210252e-09 -1.8457228e-10 -1.71829e-09 -198.23871 0 92421 -198.23871 -198.23871 -9.6620203e-10 -3.727112e-09 1.1275677e-09 -2.9906178e-10 -198.23871 0 Loop time of 12.0836 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238372256 -198.238705475 -198.238705475 Force two-norm initial, final = 0.378959 1.33264e-11 Force max component initial, final = 0.270138 1.19611e-11 Final line search alpha, max atom move = 1 1.19611e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 88.68 Neigh | 0.36003 | 0.36003 | 0.36003 | 0.0 | 2.98 Comm | 0.21438 | 0.21438 | 0.21438 | 0.0 | 1.77 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.18 Other | | 0.7713 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92421 -198.21284 -198.21284 11.710609 -75.989195 55.073444 56.047578 -198.21284 0 92500 -198.21316 -198.21316 -0.61227158 3.5412498 -3.6029764 -1.7750881 -198.21316 0 92600 -198.21318 -198.21318 -0.067967817 0.92844359 0.20452958 -1.3368766 -198.21318 0 92700 -198.21319 -198.21319 -0.096758838 0.12375588 -0.44050949 0.026477101 -198.21319 0 92800 -198.21319 -198.21319 0.069836613 0.028987598 0.090557901 0.089964341 -198.21319 0 92900 -198.21319 -198.21319 -0.00010430893 -0.00039540984 -0.00053964435 0.0006221274 -198.21319 0 93000 -198.21319 -198.21319 -0.00013071461 -0.00024298417 2.9358278e-05 -0.00017851793 -198.21319 0 93100 -198.21319 -198.21319 -2.1465662e-05 2.0206748e-06 0.00012310549 -0.00018952315 -198.21319 0 93181 -198.21319 -198.21319 9.2861572e-09 2.4303665e-08 -1.0017606e-08 1.3572412e-08 -198.21319 0 Loop time of 12.8983 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.212836719 -198.213186753 -198.213186753 Force two-norm initial, final = 0.352708 5.68613e-09 Force max component initial, final = 0.243777 1.44333e-09 Final line search alpha, max atom move = 0.5 7.21666e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 89.84 Neigh | 0.4349 | 0.4349 | 0.4349 | 0.0 | 3.37 Comm | 0.21947 | 0.21947 | 0.21947 | 0.0 | 1.70 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.16 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.6338 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 93181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93181 -198.18878 -198.18878 23.362339 -38.280544 47.74613 60.62143 -198.18878 0 93200 -198.18905 -198.18905 -0.48189345 -0.26368864 1.0443036 -2.2262953 -198.18905 0 93300 -198.18911 -198.18911 0.39379731 0.2994216 0.3981204 0.48384991 -198.18911 0 93400 -198.18911 -198.18911 0.048661314 0.078373108 0.017749116 0.049861718 -198.18911 0 93500 -198.18911 -198.18911 -0.0025739304 -0.0099510713 0.011696774 -0.0094674939 -198.18911 0 93600 -198.18911 -198.18911 -0.00039492713 -0.00055034095 -0.00078703141 0.00015259098 -198.18911 0 93691 -198.18911 -198.18911 1.0812036e-07 1.7041806e-07 1.6162617e-07 -7.6831602e-09 -198.18911 0 Loop time of 8.73023 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188781479 -198.189109633 -198.189109633 Force two-norm initial, final = 0.278865 1.28182e-09 Force max component initial, final = 0.19449 5.46922e-10 Final line search alpha, max atom move = 1 5.46922e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9018 | 7.9018 | 7.9018 | 0.0 | 90.51 Neigh | 0.26265 | 0.26265 | 0.26265 | 0.0 | 3.01 Comm | 0.20905 | 0.20905 | 0.20905 | 0.0 | 2.39 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.017301 | 0.017301 | 0.017301 | 0.0 | 0.20 Other | | 0.3392 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 93691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93691 -198.17022 -198.17022 20.598347 -29.303762 35.849004 55.249797 -198.17022 0 93700 -198.17036 -198.17036 8.2523278 7.303504 15.414918 2.0385611 -198.17036 0 93800 -198.17045 -198.17045 1.7509219 2.3463822 2.0473826 0.85900078 -198.17045 0 93900 -198.17045 -198.17045 -1.8213145 -1.8326145 -1.8009484 -1.8303805 -198.17045 0 94000 -198.17045 -198.17045 -0.089420073 -0.036584552 -0.26388767 0.032212002 -198.17045 0 94100 -198.17045 -198.17045 -0.023890361 -0.011117174 -0.018496183 -0.042057725 -198.17045 0 94200 -198.17045 -198.17045 0.00065613334 -0.0061984316 0.0044652441 0.0037015875 -198.17045 0 94300 -198.17045 -198.17045 0.004488127 -0.00058930025 0.0067054287 0.0073482524 -198.17045 0 94400 -198.17045 -198.17045 -0.00013982362 0.001231641 0.0069602763 -0.0086113882 -198.17045 0 94470 -198.17045 -198.17045 2.5402923e-06 3.2379582e-06 1.9010138e-06 2.481905e-06 -198.17045 0 Loop time of 13.3028 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170217032 -198.170454748 -198.170454748 Force two-norm initial, final = 0.233299 1.40737e-07 Force max component initial, final = 0.177282 2.92778e-08 Final line search alpha, max atom move = 1 2.92778e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 89.70 Neigh | 0.45151 | 0.45151 | 0.45151 | 0.0 | 3.39 Comm | 0.16802 | 0.16802 | 0.16802 | 0.0 | 1.26 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 0.7484 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 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 : 94470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94470 -198.15905 -198.15905 4.810096 -32.144157 18.290427 28.284018 -198.15905 0 94500 -198.15913 -198.15913 0.11703935 -2.4192772 2.1013155 0.66907984 -198.15913 0 94600 -198.15914 -198.15914 -0.056141774 -0.014286541 -0.12764684 -0.026491937 -198.15914 0 94700 -198.15914 -198.15914 -0.083295469 -0.13316962 -0.038466399 -0.078250395 -198.15914 0 94800 -198.15914 -198.15914 -0.0024961752 -0.0071960392 -0.0052553323 0.0049628461 -198.15914 0 94900 -198.15914 -198.15914 -0.0017744305 -0.0027712561 -0.00032404801 -0.0022279873 -198.15914 0 94952 -198.15914 -198.15914 -7.6174165e-07 1.5909507e-05 -1.3976562e-05 -4.2181703e-06 -198.15914 0 Loop time of 8.10178 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.159046048 -198.159137552 -198.159137552 Force two-norm initial, final = 0.15063 7.0856e-08 Force max component initial, final = 0.103155 5.10637e-08 Final line search alpha, max atom move = 1 5.10637e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2103 | 7.2103 | 7.2103 | 0.0 | 89.00 Neigh | 0.19355 | 0.19355 | 0.19355 | 0.0 | 2.39 Comm | 0.25118 | 0.25118 | 0.25118 | 0.0 | 3.10 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.01 Other | | 0.4456 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 94952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94952 -198.15499 -198.15499 -10.41567 -33.259674 2.4359533 -0.42329006 -198.15499 0 95000 -198.155 -198.155 0.0035548667 0.022003502 0.00030762613 -0.011646528 -198.155 0 95100 -198.155 -198.155 0.0017062799 0.0089581742 0.0081242573 -0.011963592 -198.155 0 95200 -198.155 -198.155 0.0017076574 -0.00021347786 0.0016187812 0.0037176688 -198.155 0 95300 -198.155 -198.155 1.0176891e-06 -7.53432e-06 2.8942174e-06 7.6931697e-06 -198.155 0 95377 -198.155 -198.155 -1.4271915e-07 2.6384327e-06 -2.7976784e-06 -2.6891172e-07 -198.155 0 Loop time of 7.04638 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154987199 -198.154998476 -198.154998476 Force two-norm initial, final = 0.107217 1.23836e-08 Force max component initial, final = 0.106738 8.97747e-09 Final line search alpha, max atom move = 1 8.97747e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4798 | 6.4798 | 6.4798 | 0.0 | 91.96 Neigh | 0.045763 | 0.045763 | 0.045763 | 0.0 | 0.65 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 2.50 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.3433 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 95377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95377 -198.15839 -198.15839 -7.6264506 -3.3115392 -8.4370389 -11.130774 -198.15839 0 95400 -198.15839 -198.15839 0.24690193 0.22198636 0.24652663 0.27219281 -198.15839 0 95500 -198.1584 -198.1584 0.02911142 0.049457119 0.017125682 0.020751459 -198.1584 0 95600 -198.1584 -198.1584 8.3352269e-05 0.00019651283 -4.2737085e-07 5.3971352e-05 -198.1584 0 95700 -198.1584 -198.1584 1.238618e-06 6.9323935e-06 1.0467802e-05 -1.3684341e-05 -198.1584 0 95790 -198.1584 -198.1584 -1.0037772e-08 3.6431756e-07 -3.6117161e-07 -3.3259265e-08 -198.1584 0 Loop time of 6.91457 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158386524 -198.158396852 -198.158396852 Force two-norm initial, final = 0.0464973 1.94448e-09 Force max component initial, final = 0.0357191 1.16906e-09 Final line search alpha, max atom move = 1 1.16906e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3696 | 6.3696 | 6.3696 | 0.0 | 92.12 Neigh | 0.070205 | 0.070205 | 0.070205 | 0.0 | 1.02 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 0.61 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.01 Other | | 0.4317 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 95790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95790 -198.16904 -198.16904 4.3432478 31.365695 -17.681442 -0.65450932 -198.16904 0 95800 -198.16907 -198.16907 0.31584671 4.7856584 2.3255337 -6.1636519 -198.16907 0 95900 -198.16908 -198.16908 0.96960485 0.33854209 1.210909 1.3593635 -198.16908 0 96000 -198.16908 -198.16908 0.16427984 0.23342963 0.28831656 -0.028906682 -198.16908 0 96100 -198.16908 -198.16908 -0.052797231 -0.028840827 -0.073179122 -0.056371745 -198.16908 0 96200 -198.16908 -198.16908 -0.0018797093 -0.00058951475 -0.0013408469 -0.0037087662 -198.16908 0 96300 -198.16908 -198.16908 -0.00010703958 0.0011971435 -0.00057413373 -0.00094412853 -198.16908 0 96301 -198.16908 -198.16908 0.00010139037 6.7616404e-05 -7.9744195e-05 0.00031629889 -198.16908 0 Loop time of 8.50455 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.16903609 -198.169078703 -198.169078703 Force two-norm initial, final = 0.116493 1.71311e-06 Force max component initial, final = 0.100649 1.015e-06 Final line search alpha, max atom move = 1 1.015e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6473 | 7.6473 | 7.6473 | 0.0 | 89.92 Neigh | 0.15144 | 0.15144 | 0.15144 | 0.0 | 1.78 Comm | 0.18937 | 0.18937 | 0.18937 | 0.0 | 2.23 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.5151 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 96301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96301 -198.18666 -198.18666 1.0648748 50.629915 -31.19283 -16.24246 -198.18666 0 96400 -198.18679 -198.18679 -1.2312703 -1.5411027 -1.4644826 -0.68822559 -198.18679 0 96500 -198.18679 -198.18679 -0.26890084 0.01056858 0.022713791 -0.83998489 -198.18679 0 96600 -198.18679 -198.18679 0.4568555 0.88315782 0.81584742 -0.32843875 -198.18679 0 96700 -198.18679 -198.18679 -0.014093356 -0.05885492 -0.040953376 0.057528228 -198.18679 0 96800 -198.18679 -198.18679 0.13199752 0.25917197 0.26444892 -0.12762834 -198.18679 0 96900 -198.18679 -198.18679 0.13705072 0.11546811 0.033092016 0.26259203 -198.18679 0 97000 -198.18679 -198.18679 -8.4961028e-05 0.00090014611 0.00024429357 -0.0013993228 -198.18679 0 97100 -198.18679 -198.18679 -6.2162796e-06 -2.1224479e-05 -1.3728381e-05 1.6304021e-05 -198.18679 0 97200 -198.18679 -198.18679 -1.7559365e-06 -8.4314863e-07 1.7199708e-07 -4.596658e-06 -198.18679 0 97300 -198.18679 -198.18679 1.9194167e-07 5.5502436e-07 -3.6215317e-07 3.8295381e-07 -198.18679 0 97400 -198.18679 -198.18679 -2.9471724e-09 -1.8692562e-07 1.7298898e-07 5.0951179e-09 -198.18679 0 97500 -198.18679 -198.18679 -1.4893574e-09 -2.1448001e-09 -1.0242189e-09 -1.2990533e-09 -198.18679 0 97600 -198.18679 -198.18679 -1.3020293e-09 -1.5456472e-09 -1.0059644e-09 -1.3544763e-09 -198.18679 0 97621 -198.18679 -198.18679 1.3911527e-09 1.3643397e-09 6.7975649e-10 2.129362e-09 -198.18679 0 Loop time of 21.78 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186660977 -198.186794541 -198.186794541 Force two-norm initial, final = 0.199348 8.69829e-12 Force max component initial, final = 0.16247 6.83342e-12 Final line search alpha, max atom move = 1 6.83342e-12 Iterations, force evaluations = 1320 2639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 91.99 Neigh | 0.29287 | 0.29287 | 0.29287 | 0.0 | 1.34 Comm | 0.32001 | 0.32001 | 0.32001 | 0.0 | 1.47 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.01 Other | | 1.128 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 Neighbor list builds = 48 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 : 97621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97621 -198.21001 -198.21001 -16.875439 43.774862 -44.139968 -50.261212 -198.21001 0 97700 -198.21028 -198.21028 -1.7303373 0.69522278 -0.60927779 -5.2769568 -198.21028 0 97800 -198.2103 -198.2103 -0.42194578 -2.5998394 1.1820947 0.15190741 -198.2103 0 97900 -198.21031 -198.21031 -0.42489426 -0.30884105 0.022419642 -0.98826137 -198.21031 0 98000 -198.21031 -198.21031 0.28231883 0.2236774 0.26375449 0.35952462 -198.21031 0 98100 -198.21031 -198.21031 -0.0067692935 -0.010193074 -0.028244837 0.01813003 -198.21031 0 98200 -198.21031 -198.21031 0.0010253938 0.01268869 0.01282382 -0.022436329 -198.21031 0 98300 -198.21031 -198.21031 0.0020951721 -0.010535695 0.0011145769 0.015706634 -198.21031 0 98400 -198.21031 -198.21031 -2.7973807e-06 4.7367331e-06 -1.2404413e-05 -7.244618e-07 -198.21031 0 98500 -198.21031 -198.21031 -1.8140481e-09 -2.7710483e-09 -1.9175615e-09 -7.5353437e-10 -198.21031 0 98600 -198.21031 -198.21031 1.4669628e-09 2.944897e-09 1.7380806e-09 -2.8208934e-10 -198.21031 0 98658 -198.21031 -198.21031 -5.1113984e-09 -6.6631797e-09 -2.9274372e-09 -5.7435783e-09 -198.21031 0 Loop time of 17.9593 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.210014694 -198.210312616 -198.210312616 Force two-norm initial, final = 0.25878 3.03772e-11 Force max component initial, final = 0.161287 2.13747e-11 Final line search alpha, max atom move = 1 2.13747e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.499 | 15.499 | 15.499 | 0.0 | 86.30 Neigh | 1.0066 | 1.0066 | 1.0066 | 0.0 | 5.60 Comm | 0.46338 | 0.46338 | 0.46338 | 0.0 | 2.58 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.13 Other | | 0.968 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 198 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98658 -198.2364 -198.2364 -3.1698748 76.980779 -52.339663 -34.15074 -198.2364 0 98700 -198.23666 -198.23666 -1.5940138 -0.24136189 -1.2353804 -3.305299 -198.23666 0 98800 -198.23667 -198.23667 -0.62103608 -0.57985447 -0.71195848 -0.5712953 -198.23667 0 98900 -198.23668 -198.23668 0.17514099 0.33019603 0.29841219 -0.10318526 -198.23668 0 99000 -198.23668 -198.23668 0.070478359 0.068426811 0.075677638 0.067330628 -198.23668 0 99100 -198.23668 -198.23668 -0.14888092 -0.18856507 -0.12567693 -0.13240076 -198.23668 0 99200 -198.23668 -198.23668 0.0022249087 -0.0061722838 0.0016151575 0.011231852 -198.23668 0 99300 -198.23668 -198.23668 5.0529912e-06 -4.1875159e-05 -3.7809057e-06 6.0815038e-05 -198.23668 0 99400 -198.23668 -198.23668 -2.7703552e-06 -1.5873246e-05 -1.6686858e-05 2.4249039e-05 -198.23668 0 99426 -198.23668 -198.23668 -9.1189332e-10 -2.4039086e-08 2.3030512e-08 -1.7271059e-09 -198.23668 0 Loop time of 13.2088 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.236396172 -198.236676829 -198.236676829 Force two-norm initial, final = 0.320076 5.01908e-10 Force max component initial, final = 0.24699 1.31492e-10 Final line search alpha, max atom move = 0.5 6.57458e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 87.04 Neigh | 0.83149 | 0.83149 | 0.83149 | 0.0 | 6.29 Comm | 0.35724 | 0.35724 | 0.35724 | 0.0 | 2.70 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.017876 | 0.017876 | 0.017876 | 0.0 | 0.14 Other | | 0.5055 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99426 -198.26133 -198.26133 -11.318407 80.38772 -61.773182 -52.569758 -198.26133 0 99500 -198.26166 -198.26166 0.32080088 0.42746569 0.99862058 -0.46368363 -198.26166 0 99600 -198.26167 -198.26167 0.36887772 0.2462158 0.32771167 0.53270569 -198.26167 0 99700 -198.26167 -198.26167 0.20935763 0.66894139 0.69282114 -0.73368963 -198.26167 0 99800 -198.26167 -198.26167 -0.30215911 0.25393023 -0.52915457 -0.63125298 -198.26167 0 99900 -198.26167 -198.26167 0.001995589 0.0014008801 0.0020530882 0.0025327989 -198.26167 0 100000 -198.26167 -198.26167 -0.0092054305 -0.0082835927 -0.0072268492 -0.01210585 -198.26167 0 100100 -198.26167 -198.26167 1.0288523e-05 2.2573397e-05 -5.8089476e-06 1.4101121e-05 -198.26167 0 100200 -198.26167 -198.26167 1.7898808e-06 1.5605884e-06 1.1461896e-06 2.6628643e-06 -198.26167 0 100298 -198.26167 -198.26167 -7.372047e-10 -1.3165503e-09 -5.6777206e-11 -8.3828663e-10 -198.26167 0 Loop time of 14.4727 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261331581 -198.261669126 -198.261669126 Force two-norm initial, final = 0.368101 6.7656e-12 Force max component initial, final = 0.257916 4.22221e-12 Final line search alpha, max atom move = 1 4.22221e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 91.63 Neigh | 0.22713 | 0.22713 | 0.22713 | 0.0 | 1.57 Comm | 0.28234 | 0.28234 | 0.28234 | 0.0 | 1.95 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.15 Other | | 0.68 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 100298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100298 -198.28139 -198.28139 -8.887838 84.369771 -68.736616 -42.29667 -198.28139 0 100300 -198.28148 -198.28148 -4.5956652 -4.2871292 -6.7402995 -2.7595668 -198.28148 0 100400 -198.28164 -198.28164 4.2140582 5.8200913 1.6428916 5.1791915 -198.28164 0 100500 -198.28165 -198.28165 -0.028847825 -0.092404142 -0.06393 0.069790667 -198.28165 0 100600 -198.28165 -198.28165 -0.043359726 -0.031865526 -0.032475984 -0.065737668 -198.28165 0 100700 -198.28165 -198.28165 -0.00045374628 -0.012518108 0.011133892 2.2976833e-05 -198.28165 0 100800 -198.28165 -198.28165 -0.00020698766 0.00015690501 1.6793089e-05 -0.00079466108 -198.28165 0 100860 -198.28165 -198.28165 -4.1195673e-08 -9.4777634e-08 5.5396269e-08 -8.4205654e-08 -198.28165 0 Loop time of 9.50311 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.281386471 -198.281649096 -198.281649096 Force two-norm initial, final = 0.375682 4.5647e-09 Force max component initial, final = 0.270673 1.32248e-09 Final line search alpha, max atom move = 1 1.32248e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4282 | 8.4282 | 8.4282 | 0.0 | 88.69 Neigh | 0.33495 | 0.33495 | 0.33495 | 0.0 | 3.52 Comm | 0.19111 | 0.19111 | 0.19111 | 0.0 | 2.01 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.23 Other | | 0.5272 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 199.069 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 : 100860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100860 -198.29259 -198.29259 -4.845676 82.431554 -73.326507 -23.642075 -198.29259 0 100900 -198.29273 -198.29273 -1.296795 -1.6849156 -2.3813944 0.17592507 -198.29273 0 101000 -198.29274 -198.29274 -0.087753544 -0.11193326 -0.15523006 0.0039026959 -198.29274 0 101100 -198.29274 -198.29274 0.098421082 0.063152389 -0.050855219 0.28296608 -198.29274 0 101200 -198.29274 -198.29274 0.013969701 -0.0045976198 -0.0076327932 0.054139515 -198.29274 0 101300 -198.29274 -198.29274 -3.2949937e-05 0.0004415531 -0.0011009264 0.00056052349 -198.29274 0 101361 -198.29274 -198.29274 1.298959e-05 1.169348e-05 1.1725754e-05 1.5549535e-05 -198.29274 0 Loop time of 8.39936 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292591779 -198.292741844 -198.292741844 Force two-norm initial, final = 0.362348 8.07448e-08 Force max component initial, final = 0.26444 4.98851e-08 Final line search alpha, max atom move = 1 4.98851e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6202 | 7.6202 | 7.6202 | 0.0 | 90.72 Neigh | 0.20875 | 0.20875 | 0.20875 | 0.0 | 2.49 Comm | 0.14567 | 0.14567 | 0.14567 | 0.0 | 1.73 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.01 Other | | 0.4236 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 Neighbor list builds = 41 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 : 101361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101361 -198.29119 -198.29119 0.74001507 74.227215 -75.158732 3.1515626 -198.29119 0 101400 -198.29128 -198.29128 -0.31097882 -0.36375021 0.22191882 -0.79110506 -198.29128 0 101500 -198.29128 -198.29128 -0.036699312 -0.048111402 -0.11721884 0.055232304 -198.29128 0 101600 -198.29128 -198.29128 0.074907098 0.11196724 0.097961776 0.014792279 -198.29128 0 101700 -198.29128 -198.29128 -0.0093656035 -0.0022561731 -0.0035791309 -0.022261506 -198.29128 0 101800 -198.29128 -198.29128 -0.00079198845 -0.0091364625 -0.0071530144 0.013913512 -198.29128 0 101871 -198.29128 -198.29128 -0.0004765883 0.001160167 -0.0011875741 -0.0014023578 -198.29128 0 Loop time of 8.3992 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.291191675 -198.291282755 -198.291282755 Force two-norm initial, final = 0.339074 7.04597e-06 Force max component initial, final = 0.241102 4.49861e-06 Final line search alpha, max atom move = 1 4.49861e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7947 | 7.7947 | 7.7947 | 0.0 | 92.80 Neigh | 0.030088 | 0.030088 | 0.030088 | 0.0 | 0.36 Comm | 0.083039 | 0.083039 | 0.083039 | 0.0 | 0.99 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.01 Other | | 0.4902 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 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 : 101871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101871 -198.27422 -198.27422 7.5719607 60.05284 -74.049929 36.712971 -198.27422 0 101900 -198.27441 -198.27441 1.5586605 -0.096423343 0.14500888 4.627396 -198.27441 0 102000 -198.27442 -198.27442 -0.6162684 -2.9832032 -0.28337161 1.4177696 -198.27442 0 102100 -198.27443 -198.27443 -0.37017655 -0.076853421 -0.48605871 -0.54761752 -198.27443 0 102200 -198.27443 -198.27443 0.074137618 0.17524512 0.10052093 -0.05335319 -198.27443 0 102300 -198.27443 -198.27443 -0.0085836718 -0.020264664 -0.0015813601 -0.0039049918 -198.27443 0 102400 -198.27443 -198.27443 -0.00057673857 -0.00022504159 -0.0019558326 0.00045065852 -198.27443 0 102500 -198.27443 -198.27443 6.8410568e-07 -2.2967192e-06 1.6098686e-06 2.7391677e-06 -198.27443 0 102600 -198.27443 -198.27443 -1.3340478e-08 -1.2254457e-07 -1.0413885e-07 1.8666199e-07 -198.27443 0 102700 -198.27443 -198.27443 -7.6950208e-09 3.0959511e-08 -2.099954e-08 -3.3045033e-08 -198.27443 0 102782 -198.27443 -198.27443 -4.4092773e-11 -2.3936519e-11 3.4489928e-10 -4.5324108e-10 -198.27443 0 Loop time of 15.1666 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.274221528 -198.274427833 -198.274427833 Force two-norm initial, final = 0.328774 2.96996e-12 Force max component initial, final = 0.237546 1.45387e-12 Final line search alpha, max atom move = 1 1.45387e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 90.51 Neigh | 0.28927 | 0.28927 | 0.28927 | 0.0 | 1.91 Comm | 0.3386 | 0.3386 | 0.3386 | 0.0 | 2.23 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.15 Other | | 0.7882 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 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 : 102782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102782 -198.24016 -198.24016 15.117157 41.010652 -70.121843 74.462661 -198.24016 0 102800 -198.24067 -198.24067 -15.308377 -11.892081 -27.238022 -6.7950286 -198.24067 0 102900 -198.24074 -198.24074 -0.076985902 -0.042593504 -0.07242627 -0.11593793 -198.24074 0 103000 -198.24074 -198.24074 -0.19612778 -0.16677903 -0.37431622 -0.04728808 -198.24074 0 103100 -198.24074 -198.24074 0.034495515 0.13323686 -0.029957245 0.00020693487 -198.24074 0 103200 -198.24074 -198.24074 0.004025968 0.0040252156 0.00065725476 0.0073954337 -198.24074 0 103300 -198.24074 -198.24074 5.3802235e-05 1.6250756e-05 5.2622204e-05 9.2533744e-05 -198.24074 0 103400 -198.24074 -198.24074 -2.066369e-05 -4.4154636e-05 -1.6318923e-05 -1.5175098e-06 -198.24074 0 103500 -198.24074 -198.24074 2.7051612e-08 6.4443019e-09 -2.2811361e-10 7.4938646e-08 -198.24074 0 103588 -198.24074 -198.24074 -2.9069838e-09 3.7910128e-09 -8.3408564e-09 -4.1711079e-09 -198.24074 0 Loop time of 13.597 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 = -198.240155582 -198.240742392 -198.240742392 Force two-norm initial, final = 0.357255 3.31239e-11 Force max component initial, final = 0.238881 2.67684e-11 Final line search alpha, max atom move = 1 2.67684e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 88.64 Neigh | 0.50537 | 0.50537 | 0.50537 | 0.0 | 3.72 Comm | 0.31872 | 0.31872 | 0.31872 | 0.0 | 2.34 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.01 Other | | 0.7181 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23325 ave 23325 max 23325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23325 Ave neighs/atom = 201.078 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103588 -198.18932 -198.18932 22.669604 18.988855 -63.851883 112.87184 -198.18932 0 103600 -198.19025 -198.19025 3.7277721 3.238729 4.9650982 2.9794891 -198.19025 0 103700 -198.19053 -198.19053 -6.7030309 -4.9398911 -3.2157579 -11.953444 -198.19053 0 103800 -198.19055 -198.19055 -0.35490629 0.48305376 -0.10622216 -1.4415505 -198.19055 0 103900 -198.19055 -198.19055 -0.26981267 -0.29406594 -0.17045149 -0.34492058 -198.19055 0 104000 -198.19055 -198.19055 -0.0080115183 -0.0063392551 -0.0090196162 -0.0086756837 -198.19055 0 104100 -198.19055 -198.19055 -0.011149077 -0.010526351 -0.02693448 0.0040135992 -198.19055 0 104200 -198.19055 -198.19055 -0.00025300051 -0.00038280757 -0.00030510329 -7.1090673e-05 -198.19055 0 104300 -198.19055 -198.19055 -1.8821551e-07 -2.0074598e-07 -1.918897e-07 -1.7201086e-07 -198.19055 0 104366 -198.19055 -198.19055 -1.4856918e-10 5.602399e-09 -6.8911267e-09 8.4302015e-10 -198.19055 0 Loop time of 13.5772 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.189321525 -198.190550492 -198.190550492 Force two-norm initial, final = 0.427544 2.2535e-10 Force max component initial, final = 0.362133 6.63028e-11 Final line search alpha, max atom move = 0.5 3.31514e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 86.83 Neigh | 0.66328 | 0.66328 | 0.66328 | 0.0 | 4.89 Comm | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.95 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.01 Other | | 0.8582 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23334 ave 23334 max 23334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23334 Ave neighs/atom = 201.155 Neighbor list builds = 166 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104366 -198.12392 -198.12392 32.477568 1.8336214 -53.301646 148.90073 -198.12392 0 104400 -198.12579 -198.12579 -1.504078 -7.376583 -5.6388738 8.5032228 -198.12579 0 104500 -198.12595 -198.12595 0.05860608 -2.2914627 0.23012313 2.2371578 -198.12595 0 104600 -198.12595 -198.12595 0.95824886 0.4302465 1.0050379 1.4394622 -198.12595 0 104700 -198.12595 -198.12595 0.46148658 0.39148089 0.50182667 0.49115218 -198.12595 0 104800 -198.12595 -198.12595 0.14339884 -0.31438816 0.38571804 0.35886663 -198.12595 0 104900 -198.12595 -198.12595 0.058898186 0.11216225 0.11408854 -0.049556227 -198.12595 0 105000 -198.12595 -198.12595 0.0015626242 0.0023709909 -0.00013927302 0.0024561547 -198.12595 0 105100 -198.12595 -198.12595 0.00011020189 0.00513814 -0.0045754303 -0.000232104 -198.12595 0 105200 -198.12595 -198.12595 2.8328154e-05 5.5771181e-05 5.3111075e-05 -2.3897793e-05 -198.12595 0 105210 -198.12595 -198.12595 1.4194214e-05 1.7936925e-05 1.7645104e-05 7.0006129e-06 -198.12595 0 Loop time of 14.3635 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 = -198.12391888 -198.12595332 -198.12595332 Force two-norm initial, final = 0.517491 8.44665e-08 Force max component initial, final = 0.477793 5.75702e-08 Final line search alpha, max atom move = 1 5.75702e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 87.92 Neigh | 0.5675 | 0.5675 | 0.5675 | 0.0 | 3.95 Comm | 0.34254 | 0.34254 | 0.34254 | 0.0 | 2.38 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.13 Other | | 0.807 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23472 ave 23472 max 23472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23472 Ave neighs/atom = 202.345 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 : 105210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105210 -198.04787 -198.04787 40.638916 -18.818832 -43.798472 184.53405 -198.04787 0 105300 -198.05079 -198.05079 2.5839656 1.8920873 6.4809395 -0.62113011 -198.05079 0 105400 -198.0509 -198.0509 -2.5946701 -3.0689807 -3.0431685 -1.6718611 -198.0509 0 105500 -198.05091 -198.05091 1.2226768 0.23709513 0.23592756 3.1950078 -198.05091 0 105600 -198.05091 -198.05091 -0.29663134 -0.42038079 -0.32991491 -0.13959831 -198.05091 0 105700 -198.05091 -198.05091 -0.045243149 0.013283237 -0.04288725 -0.10612543 -198.05091 0 105800 -198.05091 -198.05091 0.062915408 0.042004235 0.015472156 0.13126983 -198.05091 0 105900 -198.05091 -198.05091 -0.12597916 -0.19274131 -0.19199054 0.0067943767 -198.05091 0 106000 -198.05091 -198.05091 -0.0003456439 -0.031441441 0.025216478 0.005188032 -198.05091 0 106100 -198.05091 -198.05091 0.00062427439 0.00021844869 0.0020811814 -0.00042680691 -198.05091 0 106200 -198.05091 -198.05091 -3.6558369e-06 -3.2913172e-06 -4.284585e-06 -3.3916083e-06 -198.05091 0 106300 -198.05091 -198.05091 -2.202641e-08 -2.2444537e-08 5.1968319e-07 -5.6331789e-07 -198.05091 0 106400 -198.05091 -198.05091 -1.3509493e-08 -2.5492539e-08 2.5586603e-09 -1.7594601e-08 -198.05091 0 106500 -198.05091 -198.05091 -6.7196457e-09 -1.2097823e-08 1.3008617e-09 -9.3619756e-09 -198.05091 0 106600 -198.05091 -198.05091 -2.7180854e-09 -5.1298898e-09 -1.7420658e-12 -3.0226244e-09 -198.05091 0 106700 -198.05091 -198.05091 1.7932347e-10 3.0304534e-10 7.306799e-10 -4.9575483e-10 -198.05091 0 106744 -198.05091 -198.05091 1.1393192e-09 2.7516592e-10 1.6196911e-09 1.5231005e-09 -198.05091 0 Loop time of 26.3894 on 1 procs for 1534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.047869692 -198.050910949 -198.050910949 Force two-norm initial, final = 0.623223 9.17437e-12 Force max component initial, final = 0.592254 5.2004e-12 Final line search alpha, max atom move = 1 5.2004e-12 Iterations, force evaluations = 1534 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.258 | 23.258 | 23.258 | 0.0 | 88.13 Neigh | 1.3267 | 1.3267 | 1.3267 | 0.0 | 5.03 Comm | 0.50946 | 0.50946 | 0.50946 | 0.0 | 1.93 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0031195 | 0.0031195 | 0.0031195 | 0.0 | 0.01 Other | | 1.292 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 292 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106744 -197.96609 -197.96609 43.782527 -30.972246 -34.542241 196.86207 -197.96609 0 106800 -197.96938 -197.96938 0.011273262 -2.1762556 0.35076399 1.8593114 -197.96938 0 106900 -197.9696 -197.9696 -0.40610545 -3.8250394 -0.91621576 3.5229388 -197.9696 0 107000 -197.96961 -197.96961 -0.14564939 1.0748753 -0.59577215 -0.9160513 -197.96961 0 107100 -197.96961 -197.96961 0.058333589 0.017823453 -0.019121503 0.17629882 -197.96961 0 107200 -197.96961 -197.96961 -0.050443692 -0.043717829 0.1491992 -0.25681244 -197.96961 0 107300 -197.96961 -197.96961 0.026899658 0.0084356573 -0.020758734 0.09302205 -197.96961 0 107400 -197.96961 -197.96961 0.035720184 -0.0052666908 0.010582935 0.10184431 -197.96961 0 107500 -197.96961 -197.96961 0.0028597632 -0.0064836114 0.0092493627 0.0058135382 -197.96961 0 107600 -197.96961 -197.96961 -0.00014861317 -8.9409709e-05 -0.00022229599 -0.00013413381 -197.96961 0 107700 -197.96961 -197.96961 -1.2587065e-07 3.0543218e-07 -2.2822519e-07 -4.5481893e-07 -197.96961 0 107800 -197.96961 -197.96961 1.1156078e-09 1.0450654e-09 1.363332e-09 9.3842616e-10 -197.96961 0 107900 -197.96961 -197.96961 -1.9350299e-10 -5.3446276e-09 -6.3255214e-10 5.3966708e-09 -197.96961 0 107990 -197.96961 -197.96961 -3.6883926e-10 -2.2100719e-10 -9.7841201e-10 9.2901433e-11 -197.96961 0 Loop time of 21.2068 on 1 procs for 1246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.966094864 -197.969606471 -197.969606471 Force two-norm initial, final = 0.662453 3.34515e-12 Force max component initial, final = 0.632008 3.14237e-12 Final line search alpha, max atom move = 1 3.14237e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 88.28 Neigh | 0.87997 | 0.87997 | 0.87997 | 0.0 | 4.15 Comm | 0.47308 | 0.47308 | 0.47308 | 0.0 | 2.23 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.10 Modify | 0.0025668 | 0.0025668 | 0.0025668 | 0.0 | 0.01 Other | | 1.109 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 192 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107990 -197.88329 -197.88329 50.486716 -44.561786 -27.294547 223.31648 -197.88329 0 108000 -197.88604 -197.88604 7.6986459 33.363732 -46.552777 36.284982 -197.88604 0 108100 -197.88703 -197.88703 -0.27092857 3.7898088 0.099447359 -4.7020419 -197.88703 0 108200 -197.88705 -197.88705 -0.81188686 0.46567046 -2.8604254 -0.040905646 -197.88705 0 108300 -197.88705 -197.88705 -0.070978267 0.13117403 0.010443669 -0.3545525 -197.88705 0 108400 -197.88705 -197.88705 0.21860844 0.12340284 0.23134702 0.30107546 -197.88705 0 108500 -197.88705 -197.88705 0.0047539888 0.007693126 0.0017522532 0.0048165872 -197.88705 0 108600 -197.88705 -197.88705 4.927909e-05 0.00025716566 -0.00011884742 9.5190278e-06 -197.88705 0 108700 -197.88705 -197.88705 -7.3860388e-08 6.3567644e-07 -1.8516269e-08 -8.3874133e-07 -197.88705 0 108800 -197.88705 -197.88705 1.8112848e-08 3.6431229e-09 1.1823067e-08 3.8872355e-08 -197.88705 0 108900 -197.88705 -197.88705 -2.1647281e-09 -7.7412427e-09 -2.1087152e-09 3.3557737e-09 -197.88705 0 108926 -197.88705 -197.88705 1.2231367e-09 1.4299622e-09 1.9939647e-09 2.4548306e-10 -197.88705 0 Loop time of 15.9665 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883290977 -197.887053704 -197.887053704 Force two-norm initial, final = 0.749245 9.14938e-12 Force max component initial, final = 0.717199 6.40627e-12 Final line search alpha, max atom move = 1 6.40627e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 87.00 Neigh | 0.7036 | 0.7036 | 0.7036 | 0.0 | 4.41 Comm | 0.43801 | 0.43801 | 0.43801 | 0.0 | 2.74 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.11 Other | | 0.9157 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 129 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 : 108926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108926 -197.80294 -197.80294 52.675635 -51.592891 -19.395797 229.01559 -197.80294 0 109000 -197.80659 -197.80659 4.0040989 -9.7893233 9.2719233 12.529697 -197.80659 0 109100 -197.80666 -197.80666 3.629847 4.6088801 1.4421947 4.8384661 -197.80666 0 109200 -197.80666 -197.80666 0.15367391 0.17183809 0.20387012 0.085313513 -197.80666 0 109300 -197.80666 -197.80666 -0.1904139 -0.046828974 -0.32086093 -0.20355178 -197.80666 0 109400 -197.80666 -197.80666 0.0058655357 0.015352113 0.0048757654 -0.0026312711 -197.80666 0 109500 -197.80666 -197.80666 -0.00042314478 -0.00026299941 -0.00025370021 -0.00075273473 -197.80666 0 109502 -197.80666 -197.80666 0.0018566245 0.0025331834 -0.0011553749 0.0041920649 -197.80666 0 Loop time of 10.0422 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 = -197.802936337 -197.806661695 -197.806661695 Force two-norm initial, final = 0.768798 1.61876e-05 Force max component initial, final = 0.735781 1.34659e-05 Final line search alpha, max atom move = 1 1.34659e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7143 | 8.7143 | 8.7143 | 0.0 | 86.78 Neigh | 0.56404 | 0.56404 | 0.56404 | 0.0 | 5.62 Comm | 0.2075 | 0.2075 | 0.2075 | 0.0 | 2.07 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 0.5549 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 117 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 : 109502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109502 -197.72753 -197.72753 35.784582 -65.336329 -18.933323 191.6234 -197.72753 0 109600 -197.73038 -197.73038 3.9776988 6.6173474 4.8790994 0.43664965 -197.73038 0 109700 -197.73043 -197.73043 0.46832853 0.62343918 1.1985764 -0.41703003 -197.73043 0 109800 -197.73044 -197.73044 -0.12683502 -0.069392119 -0.053079433 -0.25803352 -197.73044 0 109900 -197.73044 -197.73044 -0.080934439 -0.14434579 0.018050247 -0.11650777 -197.73044 0 110000 -197.73044 -197.73044 0.00062910991 0.023956169 0.0065993879 -0.028668227 -197.73044 0 110100 -197.73044 -197.73044 -0.001257948 -0.0013001715 -0.00071831176 -0.0017553609 -197.73044 0 110114 -197.73044 -197.73044 0.0014702563 0.00048981007 7.5823922e-05 0.0038451348 -197.73044 0 Loop time of 11.2431 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.727526394 -197.730437419 -197.730437419 Force two-norm initial, final = 0.66539 1.40574e-05 Force max component initial, final = 0.615895 1.23562e-05 Final line search alpha, max atom move = 1 1.23562e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1236 | 9.1236 | 9.1236 | 0.0 | 81.15 Neigh | 1.3641 | 1.3641 | 1.3641 | 0.0 | 12.13 Comm | 0.30356 | 0.30356 | 0.30356 | 0.0 | 2.70 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.01 Other | | 0.4504 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 256 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110114 -197.65776 -197.65776 27.447102 -64.253929 -15.809825 162.40506 -197.65776 0 110200 -197.6601 -197.6601 -3.018694 -1.7760663 -2.8278705 -4.4521452 -197.6601 0 110300 -197.66015 -197.66015 2.1234711 3.5428954 2.7671759 0.060342119 -197.66015 0 110400 -197.66016 -197.66016 -0.068606873 -0.0035231674 0.081893927 -0.28419138 -197.66016 0 110500 -197.66016 -197.66016 -0.11560649 0.024349699 -0.23123818 -0.13993099 -197.66016 0 110600 -197.66016 -197.66016 0.015950372 0.013477124 0.017547593 0.0168264 -197.66016 0 110700 -197.66016 -197.66016 -0.00010785866 0.0025395798 0.0020421222 -0.004905278 -197.66016 0 110800 -197.66016 -197.66016 0.0020225412 -0.010733292 0.031445091 -0.014644175 -197.66016 0 110900 -197.66016 -197.66016 -3.6234475e-05 -0.00020191044 7.2369132e-05 2.0837879e-05 -197.66016 0 111000 -197.66016 -197.66016 -1.8040207e-05 -7.3224337e-06 -9.4195849e-06 -3.7378602e-05 -197.66016 0 111100 -197.66016 -197.66016 -1.7090383e-09 -1.7355108e-08 7.0086864e-08 -5.7858871e-08 -197.66016 0 111200 -197.66016 -197.66016 -1.431927e-09 7.8660798e-09 8.5840937e-09 -2.0745955e-08 -197.66016 0 111300 -197.66016 -197.66016 1.4495208e-08 2.7957588e-08 1.5824943e-08 -2.9690636e-10 -197.66016 0 111358 -197.66016 -197.66016 -2.2595685e-09 -4.8086017e-09 -3.140936e-09 1.1708321e-09 -197.66016 0 Loop time of 21.5566 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.657759789 -197.660160487 -197.660160487 Force two-norm initial, final = 0.574901 2.21007e-11 Force max component initial, final = 0.522124 1.54668e-11 Final line search alpha, max atom move = 1 1.54668e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.691 | 18.691 | 18.691 | 0.0 | 86.71 Neigh | 1.3689 | 1.3689 | 1.3689 | 0.0 | 6.35 Comm | 0.53175 | 0.53175 | 0.53175 | 0.0 | 2.47 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.01 Other | | 0.962 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 280 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111358 -197.59616 -197.59616 14.957546 -70.229541 -18.927338 134.02952 -197.59616 0 111400 -197.59772 -197.59772 3.5742412 -1.2932535 15.153699 -3.1377224 -197.59772 0 111500 -197.59785 -197.59785 -4.2981934 -3.3723843 -5.9982076 -3.5239882 -197.59785 0 111600 -197.59786 -197.59786 -0.80856017 -0.66002826 -0.93195375 -0.83369849 -197.59786 0 111700 -197.59786 -197.59786 -0.24623676 -1.0009757 -0.3018543 0.56411967 -197.59786 0 111800 -197.59786 -197.59786 -0.049272482 -0.073148804 -0.037084454 -0.037584189 -197.59786 0 111900 -197.59786 -197.59786 0.0020863355 4.8813196e-05 0.0022678736 0.0039423197 -197.59786 0 112000 -197.59786 -197.59786 0.001257937 0.00015097619 -0.00063212305 0.0042549578 -197.59786 0 112100 -197.59786 -197.59786 -0.0027111561 -0.0028034875 -0.0027391244 -0.0025908563 -197.59786 0 112109 -197.59786 -197.59786 0.0016052136 0.0014081805 0.0027911605 0.00061629973 -197.59786 0 Loop time of 13.1429 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.596161046 -197.59785704 -197.59785704 Force two-norm initial, final = 0.499779 1.02692e-05 Force max component initial, final = 0.431008 8.9769e-06 Final line search alpha, max atom move = 1 8.9769e-06 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 84.50 Neigh | 0.90818 | 0.90818 | 0.90818 | 0.0 | 6.91 Comm | 0.34229 | 0.34229 | 0.34229 | 0.0 | 2.60 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.14 Other | | 0.7682 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 192 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112109 -197.54475 -197.54475 4.0745057 -72.604651 -16.497874 101.32604 -197.54475 0 112200 -197.54581 -197.54581 7.4209815 4.3746812 4.7125379 13.175725 -197.54581 0 112300 -197.54582 -197.54582 0.24116613 -0.72255147 0.3744601 1.0715898 -197.54582 0 112400 -197.54583 -197.54583 -0.13494107 -0.19910615 0.49887495 -0.70459202 -197.54583 0 112500 -197.54583 -197.54583 -0.017269719 -0.012361315 -0.012603901 -0.026843942 -197.54583 0 112600 -197.54583 -197.54583 -0.056844852 -0.072136365 -0.046413989 -0.051984201 -197.54583 0 112700 -197.54583 -197.54583 -0.0050687296 -0.0075415432 0.0009931237 -0.0086577694 -197.54583 0 112800 -197.54583 -197.54583 -8.494834e-05 -2.3844998e-05 -5.3057037e-05 -0.00017794298 -197.54583 0 112802 -197.54583 -197.54583 -2.51148e-05 0.00050669315 -0.00070879499 0.00012675744 -197.54583 0 Loop time of 12.075 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.544753531 -197.545826513 -197.545826513 Force two-norm initial, final = 0.411916 2.92934e-06 Force max component initial, final = 0.3259 2.27988e-06 Final line search alpha, max atom move = 1 2.27988e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 87.33 Neigh | 0.61973 | 0.61973 | 0.61973 | 0.0 | 5.13 Comm | 0.16581 | 0.16581 | 0.16581 | 0.0 | 1.37 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.7428 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 146 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 : 112802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112802 -197.50506 -197.50506 10.323028 -49.968629 -5.75694 86.694652 -197.50506 0 112900 -197.50572 -197.50572 -0.99717899 2.2438462 0.64433376 -5.8797169 -197.50572 0 113000 -197.50573 -197.50573 0.4863267 0.70110145 0.49084234 0.26703632 -197.50573 0 113100 -197.50573 -197.50573 0.1962952 0.17665139 0.051861906 0.36037231 -197.50573 0 113200 -197.50573 -197.50573 0.24475502 0.19325931 0.48460292 0.056402834 -197.50573 0 113300 -197.50573 -197.50573 -0.011509836 -0.025838975 0.037837357 -0.04652789 -197.50573 0 113400 -197.50573 -197.50573 0.0044595853 0.0040122452 0.02158177 -0.012215259 -197.50573 0 113500 -197.50573 -197.50573 -0.0045320935 -0.0034483111 -0.0051184381 -0.0050295311 -197.50573 0 113600 -197.50573 -197.50573 -0.0001236068 -0.00053607288 0.00047524262 -0.00030999013 -197.50573 0 113700 -197.50573 -197.50573 -5.0661574e-05 3.3508034e-05 -0.00013519355 -5.0299204e-05 -197.50573 0 113800 -197.50573 -197.50573 6.0452754e-05 8.419317e-05 9.584895e-05 1.3161435e-06 -197.50573 0 113900 -197.50573 -197.50573 7.3456663e-06 2.5483396e-07 3.5034691e-08 2.174713e-05 -197.50573 0 114000 -197.50573 -197.50573 -5.6259497e-08 -5.8647067e-08 -6.6727512e-08 -4.3403911e-08 -197.50573 0 114100 -197.50573 -197.50573 8.5032737e-09 -3.554924e-09 2.5917688e-08 3.1470573e-09 -197.50573 0 114182 -197.50573 -197.50573 4.9098417e-10 4.2672658e-10 9.4722504e-10 9.9000876e-11 -197.50573 0 Loop time of 22.9224 on 1 procs for 1380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.505059565 -197.505728453 -197.505728453 Force two-norm initial, final = 0.32843 3.57563e-12 Force max component initial, final = 0.278869 3.04712e-12 Final line search alpha, max atom move = 1 3.04712e-12 Iterations, force evaluations = 1380 2759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.885 | 20.885 | 20.885 | 0.0 | 91.11 Neigh | 0.46886 | 0.46886 | 0.46886 | 0.0 | 2.05 Comm | 0.35051 | 0.35051 | 0.35051 | 0.0 | 1.53 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.19 Other | | 1.174 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 114182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114182 -197.47774 -197.47774 10.378926 -23.962281 1.2926273 53.806433 -197.47774 0 114200 -197.47802 -197.47802 7.9415597 7.3597541 12.694283 3.7706421 -197.47802 0 114300 -197.47809 -197.47809 0.050267069 0.20406336 0.15767718 -0.21093934 -197.47809 0 114400 -197.47809 -197.47809 0.13631001 0.016319443 0.33825109 0.054359503 -197.47809 0 114500 -197.47809 -197.47809 0.039066421 0.052784293 0.11213251 -0.047717538 -197.47809 0 114600 -197.47809 -197.47809 -0.010414024 -0.082903547 0.1052859 -0.053624424 -197.47809 0 114700 -197.47809 -197.47809 -0.015832332 0.0088396729 0.10366567 -0.16000233 -197.47809 0 114800 -197.47809 -197.47809 -0.01775556 -0.058799552 -0.0078773403 0.013410212 -197.47809 0 114900 -197.47809 -197.47809 0.021433505 0.025663485 0.022524699 0.01611233 -197.47809 0 115000 -197.47809 -197.47809 3.4854781e-06 2.0197156e-05 1.5388893e-05 -2.5129615e-05 -197.47809 0 115100 -197.47809 -197.47809 5.6295545e-08 5.6380069e-08 6.3435444e-08 4.9071121e-08 -197.47809 0 115200 -197.47809 -197.47809 -4.2092095e-09 2.6753955e-09 -3.7058251e-09 -1.1597199e-08 -197.47809 0 115300 -197.47809 -197.47809 -5.1698364e-10 -1.3946433e-09 1.5162294e-10 -3.0793052e-10 -197.47809 0 115400 -197.47809 -197.47809 3.5664111e-10 5.743922e-10 1.4988419e-09 -1.0033108e-09 -197.47809 0 115425 -197.47809 -197.47809 -1.12122e-09 -2.5748929e-09 -4.6237589e-10 -3.2639128e-10 -197.47809 0 Loop time of 20.5454 on 1 procs for 1243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.477737807 -197.478091971 -197.478091971 Force two-norm initial, final = 0.19447 8.60445e-12 Force max component initial, final = 0.173099 8.28534e-12 Final line search alpha, max atom move = 1 8.28534e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.812 | 18.812 | 18.812 | 0.0 | 91.56 Neigh | 0.29097 | 0.29097 | 0.29097 | 0.0 | 1.42 Comm | 0.3655 | 0.3655 | 0.3655 | 0.0 | 1.78 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.022808 | 0.022808 | 0.022808 | 0.0 | 0.11 Other | | 1.054 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 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 : 115425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115425 -197.46299 -197.46299 7.410645 -18.970194 -2.0875255 43.289654 -197.46299 0 115500 -197.46312 -197.46312 0.11762947 -0.070711674 0.0558053 0.36779479 -197.46312 0 115600 -197.46312 -197.46312 -0.23330826 0.13352742 0.16075905 -0.99421127 -197.46312 0 115700 -197.46312 -197.46312 -0.88033109 -1.1213957 -0.99453627 -0.5250613 -197.46312 0 115800 -197.46312 -197.46312 0.033401071 -0.0044187488 0.15169497 -0.047073013 -197.46312 0 115900 -197.46312 -197.46312 0.037029933 -0.054630243 0.038244389 0.12747565 -197.46312 0 116000 -197.46312 -197.46312 -0.017472447 -0.014170186 -0.085664165 0.047417011 -197.46312 0 116100 -197.46312 -197.46312 -0.034492772 -0.041662867 -0.029871162 -0.031944287 -197.46312 0 116200 -197.46312 -197.46312 0.015412776 0.00085632542 0.0091450369 0.036236965 -197.46312 0 116236 -197.46312 -197.46312 0.00012037143 0.00014851108 9.4232979e-05 0.00011837022 -197.46312 0 Loop time of 13.4627 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.46299017 -197.463123175 -197.463123175 Force two-norm initial, final = 0.153913 1.02749e-06 Force max component initial, final = 0.139286 4.77897e-07 Final line search alpha, max atom move = 1 4.77897e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.351 | 12.351 | 12.351 | 0.0 | 91.74 Neigh | 0.19363 | 0.19363 | 0.19363 | 0.0 | 1.44 Comm | 0.21784 | 0.21784 | 0.21784 | 0.0 | 1.62 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.01 Other | | 0.6986 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 116236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116236 -197.4618 -197.4618 0.66146841 0.41425695 5.0777963 -3.5076481 -197.4618 0 116300 -197.4618 -197.4618 -0.02173995 0.0015562812 -0.046096652 -0.02067948 -197.4618 0 116400 -197.4618 -197.4618 0.0016132185 0.0044939936 -0.0018635078 0.0022091697 -197.4618 0 116500 -197.4618 -197.4618 -0.0019753927 -0.016774062 -0.0015011572 0.012349041 -197.4618 0 116578 -197.4618 -197.4618 -0.0001007298 -0.00049371728 -0.0002092008 0.00040072869 -197.4618 0 Loop time of 5.56545 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.461798494 -197.461803336 -197.461803336 Force two-norm initial, final = 0.0209007 2.59847e-06 Force max component initial, final = 0.016339 1.58866e-06 Final line search alpha, max atom move = 1 1.58866e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0184 | 5.0184 | 5.0184 | 0.0 | 90.17 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 0.43 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 2.50 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.01 Other | | 0.3833 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 116578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116578 -197.47426 -197.47426 -6.1503244 13.856361 -8.83874 -23.468594 -197.47426 0 116600 -197.47435 -197.47435 -5.3728158 -7.5845817 -9.3908722 0.85700645 -197.47435 0 116700 -197.47437 -197.47437 -0.29608795 -0.074819992 -0.19884636 -0.61459751 -197.47437 0 116800 -197.47438 -197.47438 -0.69201151 -1.2849423 -1.3915727 0.60048042 -197.47438 0 116900 -197.47438 -197.47438 -0.013560831 -0.012318715 -0.05856631 0.030202532 -197.47438 0 117000 -197.47438 -197.47438 0.014273569 0.016083441 0.014251733 0.012485533 -197.47438 0 117100 -197.47438 -197.47438 0.00042602242 -0.0018955094 0.00071650124 0.0024570754 -197.47438 0 117200 -197.47438 -197.47438 8.9835782e-06 2.5186071e-05 1.8305547e-05 -1.6540883e-05 -197.47438 0 117300 -197.47438 -197.47438 1.2229754e-07 2.3838092e-07 2.3416792e-07 -1.0565622e-07 -197.47438 0 117341 -197.47438 -197.47438 -5.6454652e-07 1.0861528e-06 -1.1902656e-06 -1.5895267e-06 -197.47438 0 Loop time of 12.8668 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.474258998 -197.474383159 -197.474383159 Force two-norm initial, final = 0.0947899 7.36687e-09 Force max component initial, final = 0.0755161 5.11469e-09 Final line search alpha, max atom move = 1 5.11469e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 90.26 Neigh | 0.43309 | 0.43309 | 0.43309 | 0.0 | 3.37 Comm | 0.13774 | 0.13774 | 0.13774 | 0.0 | 1.07 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.01 Other | | 0.6801 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 117341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117341 -197.49923 -197.49923 -11.9234 28.155696 4.4368252 -68.362722 -197.49923 0 117400 -197.49954 -197.49954 0.13224313 0.4886651 0.24355639 -0.33549211 -197.49954 0 117500 -197.49955 -197.49955 -0.7574996 0.34521433 -0.46250928 -2.1552039 -197.49955 0 117600 -197.49955 -197.49955 0.16706024 -0.0444402 0.18901195 0.35660898 -197.49955 0 117700 -197.49955 -197.49955 0.0071184224 -0.22036337 -0.037414561 0.2791332 -197.49955 0 117800 -197.49955 -197.49955 -0.020930337 -0.12134579 0.026057825 0.032496953 -197.49955 0 117900 -197.49955 -197.49955 -0.0069013565 -0.027323845 0.016437947 -0.0098181716 -197.49955 0 118000 -197.49955 -197.49955 -0.005642853 -0.0082284225 -0.0030625794 -0.0056375572 -197.49955 0 118100 -197.49955 -197.49955 -4.2541362e-05 0.00044947017 0.00046950672 -0.001046601 -197.49955 0 118200 -197.49955 -197.49955 2.5990821e-05 -5.6724449e-06 4.8829417e-05 3.481549e-05 -197.49955 0 118300 -197.49955 -197.49955 4.1213031e-06 8.8573656e-06 5.1887851e-07 2.9876653e-06 -197.49955 0 118400 -197.49955 -197.49955 -1.7730578e-08 8.3232515e-08 9.9335747e-08 -2.3575999e-07 -197.49955 0 118430 -197.49955 -197.49955 -5.4831063e-07 5.4930421e-07 1.0443873e-06 -3.2386235e-06 -197.49955 0 Loop time of 18.0799 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499225473 -197.499551854 -197.499551854 Force two-norm initial, final = 0.241448 1.11431e-08 Force max component initial, final = 0.219963 1.04212e-08 Final line search alpha, max atom move = 1 1.04212e-08 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 90.62 Neigh | 0.26834 | 0.26834 | 0.26834 | 0.0 | 1.48 Comm | 0.26151 | 0.26151 | 0.26151 | 0.0 | 1.45 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.01 Other | | 1.163 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 118430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118430 -197.53591 -197.53591 -32.184352 30.471144 -12.744086 -114.28011 -197.53591 0 118500 -197.53672 -197.53672 1.4740825 -6.83721 0.12657486 11.132883 -197.53672 0 118600 -197.53677 -197.53677 -0.16214546 -0.03090912 0.067764284 -0.52329156 -197.53677 0 118700 -197.53677 -197.53677 0.18743952 0.091385358 0.042252959 0.42868024 -197.53677 0 118800 -197.53678 -197.53678 0.074512704 -0.11727021 0.28468767 0.056120645 -197.53678 0 118900 -197.53678 -197.53678 -0.0021456261 -0.010903718 -0.073328908 0.077795747 -197.53678 0 119000 -197.53678 -197.53678 7.5984935e-07 0.00060399733 -0.00059318011 -8.537676e-06 -197.53678 0 119100 -197.53678 -197.53678 9.7947605e-08 4.1096623e-06 2.1791134e-06 -5.9949329e-06 -197.53678 0 119200 -197.53678 -197.53678 -9.2456893e-08 -3.6043125e-07 -2.4940363e-07 3.3246419e-07 -197.53678 0 119300 -197.53678 -197.53678 5.5326185e-10 1.8924523e-09 1.0466118e-09 -1.2792785e-09 -197.53678 0 119313 -197.53678 -197.53678 -3.3814778e-09 -5.3269867e-09 -3.1689668e-09 -1.6484798e-09 -197.53678 0 Loop time of 15.0866 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535914167 -197.536775481 -197.536775481 Force two-norm initial, final = 0.387618 2.29785e-11 Force max component initial, final = 0.36767 1.71319e-11 Final line search alpha, max atom move = 1 1.71319e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.144 | 13.144 | 13.144 | 0.0 | 87.12 Neigh | 0.63293 | 0.63293 | 0.63293 | 0.0 | 4.20 Comm | 0.3633 | 0.3633 | 0.3633 | 0.0 | 2.41 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.15 Other | | 0.9241 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119313 -197.58426 -197.58426 -19.123738 49.773233 11.45108 -118.59553 -197.58426 0 119400 -197.58534 -197.58534 -4.3386308 -1.468608 -2.033658 -9.5136265 -197.58534 0 119500 -197.58537 -197.58537 1.3376036 2.5637085 1.6279159 -0.17881349 -197.58537 0 119600 -197.58537 -197.58537 -0.13106111 -0.14658209 -0.11745132 -0.1291499 -197.58537 0 119700 -197.58537 -197.58537 0.055834858 0.06084832 0.011570258 0.095085997 -197.58537 0 119800 -197.58537 -197.58537 -0.050808171 -0.036405392 -0.17021043 0.054191305 -197.58537 0 119900 -197.58537 -197.58537 -0.018341589 -0.0097217357 -0.025002361 -0.020300671 -197.58537 0 119977 -197.58537 -197.58537 0.0040701779 0.0069852749 -0.00042587884 0.0056511376 -197.58537 0 Loop time of 12.0102 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.584260565 -197.585371848 -197.585371848 Force two-norm initial, final = 0.422098 2.90323e-05 Force max component initial, final = 0.381454 2.24603e-05 Final line search alpha, max atom move = 1 2.24603e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.974 | 9.974 | 9.974 | 0.0 | 83.05 Neigh | 0.9295 | 0.9295 | 0.9295 | 0.0 | 7.74 Comm | 0.44316 | 0.44316 | 0.44316 | 0.0 | 3.69 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.01 Other | | 0.662 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 224 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119977 -197.6427 -197.6427 -17.452355 60.816797 22.551345 -135.72521 -197.6427 0 120000 -197.64404 -197.64404 -2.5705055 0.87943962 -1.7456983 -6.8452579 -197.64404 0 120100 -197.64426 -197.64426 -4.3275468 -3.3117021 -2.4932038 -7.1777344 -197.64426 0 120200 -197.64427 -197.64427 -0.66299688 -0.2647659 -0.46560684 -1.2586179 -197.64427 0 120300 -197.64427 -197.64427 0.1469386 0.14496899 0.15915424 0.13669259 -197.64427 0 120400 -197.64427 -197.64427 0.018467402 0.0065108761 0.023917096 0.024974234 -197.64427 0 120500 -197.64427 -197.64427 0.014808109 0.013518822 0.031181327 -0.0002758237 -197.64427 0 120600 -197.64427 -197.64427 0.00052816083 -0.00048449774 0.0018240634 0.0002449168 -197.64427 0 120628 -197.64427 -197.64427 0.0038059769 0.0029698384 0.0062620792 0.0021860129 -197.64427 0 Loop time of 11.5514 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.642703101 -197.644272637 -197.644272637 Force two-norm initial, final = 0.492095 2.40237e-05 Force max component initial, final = 0.436478 2.01353e-05 Final line search alpha, max atom move = 1 2.01353e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 87.20 Neigh | 0.74485 | 0.74485 | 0.74485 | 0.0 | 6.45 Comm | 0.165 | 0.165 | 0.165 | 0.0 | 1.43 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.01 Other | | 0.5669 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120628 -197.70959 -197.70959 -23.769982 65.919207 18.707485 -155.93664 -197.70959 0 120700 -197.71162 -197.71162 5.307324 18.961027 3.7699155 -6.8089708 -197.71162 0 120800 -197.71169 -197.71169 -1.0392725 -0.22417793 1.7757375 -4.6693771 -197.71169 0 120900 -197.7117 -197.7117 0.35156583 0.18010171 0.2943874 0.58020838 -197.7117 0 121000 -197.7117 -197.7117 0.24861606 0.47342113 0.11325803 0.15916901 -197.7117 0 121100 -197.7117 -197.7117 0.0044921825 -0.002269225 0.010089079 0.0056566932 -197.7117 0 121200 -197.7117 -197.7117 0.0018378959 0.00012884428 0.0064056507 -0.0010208073 -197.7117 0 121223 -197.7117 -197.7117 -0.0012345753 -0.00048413155 -0.0017379016 -0.0014816928 -197.7117 0 Loop time of 11.2502 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.709593757 -197.711702033 -197.711702033 Force two-norm initial, final = 0.557428 7.72331e-06 Force max component initial, final = 0.501393 5.58709e-06 Final line search alpha, max atom move = 1 5.58709e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0108 | 9.0108 | 9.0108 | 0.0 | 80.09 Neigh | 1.4061 | 1.4061 | 1.4061 | 0.0 | 12.50 Comm | 0.28483 | 0.28483 | 0.28483 | 0.0 | 2.53 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.16 Other | | 0.5307 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 285 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121223 -197.78338 -197.78338 -32.367421 66.401128 13.29854 -176.80193 -197.78338 0 121300 -197.78606 -197.78606 -1.5375775 -11.3205 -14.481379 21.189146 -197.78606 0 121400 -197.7862 -197.7862 -1.3131679 -1.4541392 -1.3166773 -1.1686872 -197.7862 0 121500 -197.78621 -197.78621 0.14616854 0.29567688 0.46186358 -0.31903483 -197.78621 0 121600 -197.78621 -197.78621 0.39105751 0.62285234 0.12885846 0.42146174 -197.78621 0 121700 -197.78621 -197.78621 0.00048148869 -0.040281641 0.020154917 0.02157119 -197.78621 0 121800 -197.78621 -197.78621 -0.0042688549 -0.0081030688 -0.017552782 0.012849286 -197.78621 0 121900 -197.78621 -197.78621 1.9375343e-06 -3.5724166e-05 -4.1672948e-05 8.3209717e-05 -197.78621 0 121934 -197.78621 -197.78621 -1.7136646e-07 1.4983789e-05 -5.2031593e-06 -1.0294729e-05 -197.78621 0 Loop time of 12.8167 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.783379242 -197.786213617 -197.786213617 Force two-norm initial, final = 0.619444 2.80488e-07 Force max component initial, final = 0.568365 5.96171e-08 Final line search alpha, max atom move = 0.5 2.98086e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 82.83 Neigh | 1.189 | 1.189 | 1.189 | 0.0 | 9.28 Comm | 0.28682 | 0.28682 | 0.28682 | 0.0 | 2.24 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.01 Other | | 0.7226 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23425 ave 23425 max 23425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23425 Ave neighs/atom = 201.94 Neighbor list builds = 232 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121934 -197.86291 -197.86291 -43.499702 60.795297 17.353965 -208.64837 -197.86291 0 122000 -197.86619 -197.86619 -6.5108301 -5.1933363 -11.136963 -3.2021911 -197.86619 0 122100 -197.86642 -197.86642 -10.687071 -14.017656 -11.91491 -6.1286458 -197.86642 0 122200 -197.86646 -197.86646 0.64326239 0.76854234 0.82788057 0.33336425 -197.86646 0 122300 -197.86647 -197.86647 -0.20356227 0.34796781 0.0065581626 -0.96521279 -197.86647 0 122400 -197.86647 -197.86647 -0.19549231 -0.34250972 -0.063276405 -0.18069082 -197.86647 0 122500 -197.86647 -197.86647 -0.030844494 -0.097801731 0.10241124 -0.097142993 -197.86647 0 122600 -197.86647 -197.86647 0.054903815 0.08309086 -0.01866535 0.10028593 -197.86647 0 122700 -197.86647 -197.86647 -0.01371094 -0.17898505 -0.034912456 0.17276469 -197.86647 0 122783 -197.86647 -197.86647 7.215897e-05 5.3608843e-05 -0.00022819181 0.00039105988 -197.86647 0 Loop time of 15.9423 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.862907419 -197.866469635 -197.866469635 Force two-norm initial, final = 0.711499 1.91343e-06 Force max component initial, final = 0.670517 1.25697e-06 Final line search alpha, max atom move = 1 1.25697e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 80.93 Neigh | 1.7837 | 1.7837 | 1.7837 | 0.0 | 11.19 Comm | 0.47158 | 0.47158 | 0.47158 | 0.0 | 2.96 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.01 Other | | 0.7823 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 385 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122783 -197.9457 -197.9457 -44.472593 50.238668 28.463978 -212.12043 -197.9457 0 122800 -197.94865 -197.94865 3.4643859 1.4790712 3.5934198 5.3206668 -197.94865 0 122900 -197.94944 -197.94944 2.8594916 1.7917411 2.5417497 4.244984 -197.94944 0 123000 -197.94951 -197.94951 0.4081472 1.1637791 1.3848124 -1.32415 -197.94951 0 123100 -197.94953 -197.94953 -1.6936249 -2.0442053 -2.2449316 -0.79173787 -197.94953 0 123200 -197.94954 -197.94954 0.20593663 0.1021384 0.1802267 0.33544478 -197.94954 0 123300 -197.94954 -197.94954 0.3183001 0.072085778 0.035437244 0.84737729 -197.94954 0 123400 -197.94954 -197.94954 -0.13538725 -0.16942365 -0.099903458 -0.13683464 -197.94954 0 123500 -197.94954 -197.94954 0.094866797 0.39678423 -0.12758477 0.015400928 -197.94954 0 123600 -197.94954 -197.94954 -0.009695586 7.9567137e-05 -0.015889728 -0.013276597 -197.94954 0 123700 -197.94954 -197.94954 -0.00018509843 -0.00025294343 -0.00017942128 -0.0001229306 -197.94954 0 123743 -197.94954 -197.94954 2.3797445e-05 1.0659065e-05 2.7371637e-05 3.3361634e-05 -197.94954 0 Loop time of 17.6996 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.945700272 -197.949536983 -197.949536983 Force two-norm initial, final = 0.717479 2.39542e-07 Force max component initial, final = 0.681412 1.07195e-07 Final line search alpha, max atom move = 1 1.07195e-07 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 84.15 Neigh | 1.7527 | 1.7527 | 1.7527 | 0.0 | 9.90 Comm | 0.38237 | 0.38237 | 0.38237 | 0.0 | 2.16 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.6678 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 384 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123743 -198.02841 -198.02841 -38.20763 34.486149 37.893645 -187.00268 -198.02841 0 123800 -198.0313 -198.0313 -2.8471234 -11.807931 -4.2235167 7.490077 -198.0313 0 123900 -198.0316 -198.0316 -6.883999 -9.3839206 -11.932859 0.66478295 -198.0316 0 124000 -198.03168 -198.03168 -0.93998039 -0.054137314 0.53261872 -3.2984226 -198.03168 0 124100 -198.03171 -198.03171 0.12570358 -0.047428138 0.032302292 0.39223659 -198.03171 0 124200 -198.03172 -198.03172 0.54576417 0.14669541 1.1797739 0.31082318 -198.03172 0 124300 -198.03172 -198.03172 0.095050925 0.082057236 0.087692996 0.11540254 -198.03172 0 124400 -198.03172 -198.03172 0.012512055 0.013003478 0.03289682 -0.0083641336 -198.03172 0 124500 -198.03172 -198.03172 -0.00041021242 -0.0028897387 0.0044423349 -0.0027832335 -198.03172 0 124600 -198.03172 -198.03172 -2.1668735e-05 -0.00019015193 0.00018159215 -5.6446427e-05 -198.03172 0 124603 -198.03172 -198.03172 2.8974303e-05 0.00015333878 9.5837382e-05 -0.00016225325 -198.03172 0 Loop time of 16.7438 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.028408616 -198.031719203 -198.031719203 Force two-norm initial, final = 0.634694 7.90943e-07 Force max component initial, final = 0.600472 5.21108e-07 Final line search alpha, max atom move = 1 5.21108e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 77.20 Neigh | 2.5791 | 2.5791 | 2.5791 | 0.0 | 15.40 Comm | 0.49749 | 0.49749 | 0.49749 | 0.0 | 2.97 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.01 Other | | 0.7382 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 548 Dangerous builds = 467 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124603 -198.10564 -198.10564 -35.89019 18.993044 45.038245 -171.70186 -198.10564 0 124700 -198.10835 -198.10835 1.2613696 -1.3345828 7.6251462 -2.5064545 -198.10835 0 124800 -198.10841 -198.10841 -0.67771661 -2.4336319 -1.680973 2.0814551 -198.10841 0 124900 -198.10842 -198.10842 0.13880395 -0.1063906 0.40624634 0.1165561 -198.10842 0 125000 -198.10842 -198.10842 -0.10572995 -0.056090496 -0.1577319 -0.10336745 -198.10842 0 125100 -198.10842 -198.10842 0.06810446 0.11766072 -0.03016907 0.11682172 -198.10842 0 125200 -198.10842 -198.10842 -0.011857238 -0.010050776 -0.0058551001 -0.019665838 -198.10842 0 125300 -198.10842 -198.10842 0.0027246233 0.0007482923 0.0029607149 0.0044648627 -198.10842 0 125322 -198.10842 -198.10842 0.00020168361 0.00030772561 9.7896004e-05 0.00019942922 -198.10842 0 Loop time of 12.9405 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.105635166 -198.108418372 -198.108418372 Force two-norm initial, final = 0.584367 3.38194e-06 Force max component initial, final = 0.551158 9.87411e-07 Final line search alpha, max atom move = 1 9.87411e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.731 | 10.731 | 10.731 | 0.0 | 82.93 Neigh | 1.162 | 1.162 | 1.162 | 0.0 | 8.98 Comm | 0.3067 | 0.3067 | 0.3067 | 0.0 | 2.37 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.017712 | 0.017712 | 0.017712 | 0.0 | 0.14 Other | | 0.7224 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 224 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125322 -198.17331 -198.17331 -25.816106 5.6656147 58.214699 -141.32863 -198.17331 0 125400 -198.17529 -198.17529 -1.1936526 -4.626446 -5.1147483 6.1602365 -198.17529 0 125500 -198.17534 -198.17534 -0.085420791 0.18954967 0.26701993 -0.71283198 -198.17534 0 125600 -198.17534 -198.17534 -0.090214111 -0.072876131 0.094426549 -0.29219275 -198.17534 0 125700 -198.17534 -198.17534 0.033382932 0.033399823 0.020189579 0.046559393 -198.17534 0 125800 -198.17534 -198.17534 0.06341421 0.063936037 0.028728502 0.097578091 -198.17534 0 125900 -198.17534 -198.17534 0.0021923905 -0.055807902 0.017681841 0.044703232 -198.17534 0 126000 -198.17534 -198.17534 -0.018652957 -0.016770624 -0.035247989 -0.0039402577 -198.17534 0 126100 -198.17534 -198.17534 -0.00019090069 -0.00015971024 -9.1273615e-05 -0.00032171821 -198.17534 0 126106 -198.17534 -198.17534 -6.191964e-05 -0.00011035505 -0.00078562382 0.00071021995 -198.17534 0 Loop time of 13.7074 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173311368 -198.175344625 -198.175344625 Force two-norm initial, final = 0.50058 6.02029e-06 Force max component initial, final = 0.453548 2.52027e-06 Final line search alpha, max atom move = 1 2.52027e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.894 | 11.894 | 11.894 | 0.0 | 86.77 Neigh | 0.78773 | 0.78773 | 0.78773 | 0.0 | 5.75 Comm | 0.35911 | 0.35911 | 0.35911 | 0.0 | 2.62 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 0.6647 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22823 ave 22823 max 22823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22823 Ave neighs/atom = 196.75 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126106 -198.22718 -198.22718 -16.887813 -10.408845 68.987085 -109.24168 -198.22718 0 126200 -198.22839 -198.22839 5.5490683 1.3312185 4.4007761 10.91521 -198.22839 0 126300 -198.22843 -198.22843 0.52854699 0.69141556 1.2641658 -0.36994037 -198.22843 0 126400 -198.22844 -198.22844 0.035088118 0.021509518 -0.089917125 0.17367196 -198.22844 0 126500 -198.22844 -198.22844 -0.17244509 -0.24504011 -0.35305643 0.080761293 -198.22844 0 126600 -198.22844 -198.22844 -0.0050169676 0.0097199017 -0.011219341 -0.013551464 -198.22844 0 126700 -198.22844 -198.22844 -0.00097461098 -0.0022034287 -0.0021683784 0.0014479741 -198.22844 0 126784 -198.22844 -198.22844 -0.0005365674 -0.00033312165 -0.00040254034 -0.0008740402 -198.22844 0 Loop time of 12.5244 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227179674 -198.228440311 -198.228440311 Force two-norm initial, final = 0.423014 4.30206e-06 Force max component initial, final = 0.350501 2.805e-06 Final line search alpha, max atom move = 1 2.805e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 82.61 Neigh | 1.3581 | 1.3581 | 1.3581 | 0.0 | 10.84 Comm | 0.26351 | 0.26351 | 0.26351 | 0.0 | 2.10 Output | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.16 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.01 Other | | 0.534 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 282 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126784 -198.26444 -198.26444 -15.823451 -34.697436 66.647719 -79.420635 -198.26444 0 126800 -198.26496 -198.26496 0.72151366 0.19849532 5.0087393 -3.0426937 -198.26496 0 126900 -198.26509 -198.26509 0.81893245 0.43599879 -0.21288174 2.2336803 -198.26509 0 127000 -198.26511 -198.26511 0.99453537 0.93985742 0.58674391 1.4570048 -198.26511 0 127100 -198.26511 -198.26511 -0.19977629 0.077573582 -0.19859883 -0.47830362 -198.26511 0 127200 -198.26511 -198.26511 0.008773592 -0.0034395925 0.0078644023 0.021895966 -198.26511 0 127300 -198.26511 -198.26511 0.0037889473 0.0023701002 0.0035586912 0.0054380504 -198.26511 0 127400 -198.26511 -198.26511 0.0014523638 -0.0030646552 -0.0042505042 0.011672251 -198.26511 0 127500 -198.26511 -198.26511 2.8041424e-05 4.9298879e-05 2.7341402e-05 7.4839894e-06 -198.26511 0 Loop time of 12.6615 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.264439986 -198.265114628 -198.265114628 Force two-norm initial, final = 0.354982 6.02226e-07 Force max component initial, final = 0.254792 1.58164e-07 Final line search alpha, max atom move = 1 1.58164e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 85.65 Neigh | 0.82095 | 0.82095 | 0.82095 | 0.0 | 6.48 Comm | 0.28298 | 0.28298 | 0.28298 | 0.0 | 2.23 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 0.7109 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23297 ave 23297 max 23297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23297 Ave neighs/atom = 200.836 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127500 -198.28442 -198.28442 -8.4018352 -54.831741 72.039165 -42.41293 -198.28442 0 127600 -198.28467 -198.28467 -0.85348575 -0.72204422 -1.0652963 -0.77311677 -198.28467 0 127700 -198.28467 -198.28467 -0.13190951 0.23970089 0.17357507 -0.80900449 -198.28467 0 127800 -198.28467 -198.28467 0.28057869 0.37622874 0.31804904 0.1474583 -198.28467 0 127900 -198.28467 -198.28467 -0.0099140318 -0.12261375 0.042421125 0.050450531 -198.28467 0 128000 -198.28467 -198.28467 -0.00016730291 -0.0011572889 -0.00020567828 0.00086105844 -198.28467 0 128100 -198.28467 -198.28467 -2.5245148e-05 -9.6707877e-05 7.9825787e-05 -5.8853353e-05 -198.28467 0 128200 -198.28467 -198.28467 -2.0320198e-05 -4.173922e-06 -3.1691373e-05 -2.50953e-05 -198.28467 0 128252 -198.28467 -198.28467 2.889741e-07 -5.0247029e-07 -3.069127e-07 1.6763053e-06 -198.28467 0 Loop time of 12.6078 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.284419444 -198.284669205 -198.284669205 Force two-norm initial, final = 0.322101 7.99165e-09 Force max component initial, final = 0.231089 5.37772e-09 Final line search alpha, max atom move = 1 5.37772e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 91.30 Neigh | 0.2619 | 0.2619 | 0.2619 | 0.0 | 2.08 Comm | 0.31403 | 0.31403 | 0.31403 | 0.0 | 2.49 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.01 Other | | 0.5195 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23109 ave 23109 max 23109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23109 Ave neighs/atom = 199.216 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 : 128252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128252 -198.2882 -198.2882 4.6200294 -67.702861 83.466164 -1.9032148 -198.2882 0 128300 -198.2883 -198.2883 1.6831258 1.575729 0.29404977 3.1795985 -198.2883 0 128400 -198.2883 -198.2883 0.054448636 0.057425141 0.43156786 -0.32564709 -198.2883 0 128500 -198.2883 -198.2883 -0.49705876 -0.43550304 -0.52737152 -0.52830173 -198.2883 0 128600 -198.2883 -198.2883 0.20050471 0.214714 0.050463885 0.33633623 -198.2883 0 128700 -198.2883 -198.2883 -0.011831271 0.011889775 -0.010921908 -0.036461682 -198.2883 0 128800 -198.2883 -198.2883 -0.00068037497 -0.0008762867 -4.2789272e-05 -0.0011220489 -198.2883 0 128900 -198.2883 -198.2883 -0.00017827184 0.00019974386 -0.0010797481 0.00034518875 -198.2883 0 129000 -198.2883 -198.2883 7.3590169e-05 2.504949e-06 3.5732128e-06 0.00021469234 -198.2883 0 129100 -198.2883 -198.2883 -8.0201401e-07 -6.1202917e-07 -6.8017831e-07 -1.1138346e-06 -198.2883 0 129170 -198.2883 -198.2883 1.3220347e-08 3.0904711e-07 2.8018081e-07 -5.4956689e-07 -198.2883 0 Loop time of 15.0918 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.288198462 -198.288302327 -198.288302327 Force two-norm initial, final = 0.3449 2.25647e-09 Force max component initial, final = 0.267731 1.76289e-09 Final line search alpha, max atom move = 1 1.76289e-09 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 92.19 Neigh | 0.16111 | 0.16111 | 0.16111 | 0.0 | 1.07 Comm | 0.27941 | 0.27941 | 0.27941 | 0.0 | 1.85 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.018185 | 0.018185 | 0.018185 | 0.0 | 0.12 Other | | 0.7195 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 129170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129170 -198.27715 -198.27715 -1.2458101 -3.9722202 -18.142042 18.376832 -198.27715 0 129200 -198.27719 -198.27719 0.23606011 -0.34180593 -0.43282507 1.4828114 -198.27719 0 129300 -198.2772 -198.2772 0.094506501 -0.36407126 -0.29976762 0.94735838 -198.2772 0 129400 -198.2772 -198.2772 0.15320943 0.33084368 0.31515696 -0.18637236 -198.2772 0 129500 -198.2772 -198.2772 -0.16370074 -0.11892321 -0.094798383 -0.27738064 -198.2772 0 129600 -198.2772 -198.2772 0.0038723688 0.036231877 -0.033818027 0.0092032562 -198.2772 0 129700 -198.2772 -198.2772 0.007306085 0.0066128788 0.0067181805 0.0085871958 -198.2772 0 129778 -198.2772 -198.2772 0.0001710465 0.00071269146 0.00073689226 -0.00093644423 -198.2772 0 Loop time of 10.0288 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2771521 -198.277200137 -198.277200137 Force two-norm initial, final = 0.0853198 4.92056e-06 Force max component initial, final = 0.0589481 3.00366e-06 Final line search alpha, max atom move = 1 3.00366e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2629 | 9.2629 | 9.2629 | 0.0 | 92.36 Neigh | 0.073204 | 0.073204 | 0.073204 | 0.0 | 0.73 Comm | 0.13285 | 0.13285 | 0.13285 | 0.0 | 1.32 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.033894 | 0.033894 | 0.033894 | 0.0 | 0.34 Other | | 0.5257 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 129778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129778 -198.26553 -198.26553 5.1324364 -89.913096 79.887322 25.423084 -198.26553 0 129800 -198.26569 -198.26569 -1.704075 0.52025388 -1.9864603 -3.6460186 -198.26569 0 129900 -198.2657 -198.2657 -0.024075604 -0.1354196 0.0051397423 0.058053047 -198.2657 0 130000 -198.2657 -198.2657 -0.061040364 -0.019535127 -0.14932677 -0.014259192 -198.2657 0 130100 -198.2657 -198.2657 0.010609653 0.02775258 0.025191456 -0.021115076 -198.2657 0 130200 -198.2657 -198.2657 -0.0022304614 -0.0012269651 -0.0027851237 -0.0026792955 -198.2657 0 130300 -198.2657 -198.2657 -1.0975262e-06 -3.1549206e-05 2.2531555e-05 5.7250724e-06 -198.2657 0 130372 -198.2657 -198.2657 -5.1717743e-07 -3.8141134e-07 -8.3507039e-07 -3.3505055e-07 -198.2657 0 Loop time of 9.86485 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265525357 -198.265698374 -198.265698374 Force two-norm initial, final = 0.394749 3.14588e-09 Force max component initial, final = 0.288416 2.67778e-09 Final line search alpha, max atom move = 1 2.67778e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0771 | 9.0771 | 9.0771 | 0.0 | 92.01 Neigh | 0.16297 | 0.16297 | 0.16297 | 0.0 | 1.65 Comm | 0.19805 | 0.19805 | 0.19805 | 0.0 | 2.01 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.01 Other | | 0.4252 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 130372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130372 -198.24538 -198.24538 8.8127214 -94.320281 76.020684 44.737761 -198.24538 0 130400 -198.24566 -198.24566 -1.9821099 3.462028 -2.0869907 -7.3213671 -198.24566 0 130500 -198.24568 -198.24568 0.23332318 0.068583219 -0.09542694 0.72681327 -198.24568 0 130600 -198.24568 -198.24568 -0.0046782919 -0.029009892 0.030491838 -0.015516821 -198.24568 0 130700 -198.24568 -198.24568 -0.057958939 -0.034664874 -0.095380384 -0.043831558 -198.24568 0 130800 -198.24568 -198.24568 8.8505132e-06 0.00012342986 -0.00023962565 0.00014274733 -198.24568 0 130861 -198.24568 -198.24568 0.00062902339 0.00097950443 0.00033306172 0.00057450401 -198.24568 0 Loop time of 8.24683 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245383383 -198.245683077 -198.245683077 Force two-norm initial, final = 0.415409 3.88152e-06 Force max component initial, final = 0.302562 3.14356e-06 Final line search alpha, max atom move = 1 3.14356e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2576 | 7.2576 | 7.2576 | 0.0 | 88.00 Neigh | 0.27337 | 0.27337 | 0.27337 | 0.0 | 3.31 Comm | 0.12136 | 0.12136 | 0.12136 | 0.0 | 1.47 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.5933 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 130861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130861 -198.22032 -198.22032 11.139376 -83.268264 60.893334 55.793057 -198.22032 0 130900 -198.22066 -198.22066 1.6687559 3.7477797 -0.42878597 1.687274 -198.22066 0 131000 -198.22069 -198.22069 -1.1273606 -1.4666451 -2.381591 0.4661543 -198.22069 0 131100 -198.22069 -198.22069 0.025379915 0.24215683 0.023820623 -0.18983771 -198.22069 0 131200 -198.22069 -198.22069 -0.011009627 -0.012789748 -0.10022679 0.079987657 -198.22069 0 131300 -198.22069 -198.22069 0.067969834 0.13033824 0.0021296797 0.071441584 -198.22069 0 131400 -198.22069 -198.22069 0.025160051 -0.013709831 0.039544489 0.049645495 -198.22069 0 131500 -198.22069 -198.22069 0.00070943722 0.0015886093 -0.0010125932 0.0015522956 -198.22069 0 131600 -198.22069 -198.22069 9.0490844e-08 1.5309849e-05 -1.5152553e-05 1.1417666e-07 -198.22069 0 131643 -198.22069 -198.22069 -1.4576432e-07 2.0833082e-07 -1.0020726e-07 -5.4541653e-07 -198.22069 0 Loop time of 13.3586 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220320822 -198.220689257 -198.220689257 Force two-norm initial, final = 0.378164 1.95186e-09 Force max component initial, final = 0.267123 1.74952e-09 Final line search alpha, max atom move = 1 1.74952e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 90.41 Neigh | 0.48054 | 0.48054 | 0.48054 | 0.0 | 3.60 Comm | 0.22541 | 0.22541 | 0.22541 | 0.0 | 1.69 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.01 Other | | 0.5739 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23085 ave 23085 max 23085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23085 Ave neighs/atom = 199.009 Neighbor list builds = 110 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 : 131643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131643 -198.19361 -198.19361 12.226834 -74.922208 52.54846 59.054249 -198.19361 0 131700 -198.19395 -198.19395 3.7650899 6.6523071 2.8339131 1.8090496 -198.19395 0 131800 -198.19398 -198.19398 -1.2291809 -0.20374624 -0.86623399 -2.6175625 -198.19398 0 131900 -198.19398 -198.19398 -0.042972965 0.22395697 0.330916 -0.68379187 -198.19398 0 132000 -198.19399 -198.19399 -0.022772735 -0.01101074 -0.020923116 -0.036384349 -198.19399 0 132100 -198.19399 -198.19399 -0.086486614 -0.12879601 -0.040827949 -0.089835881 -198.19399 0 132200 -198.19399 -198.19399 -0.036699735 -0.03917608 -0.045591747 -0.025331378 -198.19399 0 132300 -198.19399 -198.19399 -0.040481879 -0.029178055 -0.061052421 -0.031215161 -198.19399 0 132400 -198.19399 -198.19399 -0.002172813 -0.020161239 0.0083581918 0.0052846082 -198.19399 0 132500 -198.19399 -198.19399 -1.5810858e-06 -8.3389229e-05 3.3763058e-05 4.4882913e-05 -198.19399 0 132510 -198.19399 -198.19399 -1.1037443e-07 1.0649542e-05 -4.4697215e-05 3.371655e-05 -198.19399 0 Loop time of 14.9013 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193608105 -198.193985185 -198.193985185 Force two-norm initial, final = 0.351679 1.85331e-07 Force max component initial, final = 0.240366 1.43378e-07 Final line search alpha, max atom move = 1 1.43378e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.11 | 13.11 | 13.11 | 0.0 | 87.98 Neigh | 0.70877 | 0.70877 | 0.70877 | 0.0 | 4.76 Comm | 0.31771 | 0.31771 | 0.31771 | 0.0 | 2.13 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.15 Other | | 0.7418 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132510 -198.16907 -198.16907 23.458614 -37.845562 45.655846 62.565557 -198.16907 0 132600 -198.16939 -198.16939 0.40332609 5.0193091 -1.6161529 -2.1931779 -198.16939 0 132700 -198.16942 -198.16942 0.51589375 0.08941522 -0.49291858 1.9511846 -198.16942 0 132800 -198.16942 -198.16942 -0.30609822 0.023089517 -0.41634756 -0.52503662 -198.16942 0 132900 -198.16942 -198.16942 -0.086411407 -0.10001306 -0.09663297 -0.062588194 -198.16942 0 133000 -198.16942 -198.16942 0.040562163 0.037585963 0.11152294 -0.027422411 -198.16942 0 133100 -198.16942 -198.16942 0.0068266101 -0.0068209693 0.0058138961 0.021486903 -198.16942 0 133200 -198.16942 -198.16942 -0.069165784 -0.05348084 -0.11828748 -0.035729027 -198.16942 0 133300 -198.16942 -198.16942 0.00051330545 0.00012231156 0.0029443243 -0.0015267195 -198.16942 0 133399 -198.16942 -198.16942 1.9018166e-06 2.732856e-05 2.3221498e-05 -4.4844608e-05 -198.16942 0 Loop time of 15.2175 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169072964 -198.16941881 -198.16941881 Force two-norm initial, final = 0.279264 7.3716e-07 Force max component initial, final = 0.200738 2.12898e-07 Final line search alpha, max atom move = 1 2.12898e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.524 | 13.524 | 13.524 | 0.0 | 88.87 Neigh | 0.64461 | 0.64461 | 0.64461 | 0.0 | 4.24 Comm | 0.30506 | 0.30506 | 0.30506 | 0.0 | 2.00 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.01 Other | | 0.742 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 Neighbor list builds = 131 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 : 133399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133399 -198.15003 -198.15003 17.80628 -35.381362 33.09549 55.704711 -198.15003 0 133400 -198.15006 -198.15006 -13.46074 -20.990744 -4.7849552 -14.606522 -198.15006 0 133500 -198.15026 -198.15026 -1.1547384 -1.8329859 -0.36198042 -1.2692488 -198.15026 0 133600 -198.15027 -198.15027 0.52376554 1.0657561 0.32360304 0.18193744 -198.15027 0 133700 -198.15027 -198.15027 0.066151703 0.060968324 0.053962178 0.083524607 -198.15027 0 133800 -198.15027 -198.15027 0.0079765067 0.0085402225 0.0065805734 0.0088087242 -198.15027 0 133900 -198.15027 -198.15027 0.012718049 0.019219974 0.01178686 0.007147313 -198.15027 0 134000 -198.15027 -198.15027 0.004579143 0.0043256984 0.0042141878 0.0051975429 -198.15027 0 134100 -198.15027 -198.15027 0.00025980717 8.2430648e-05 0.00026051034 0.00043648053 -198.15027 0 134170 -198.15027 -198.15027 1.3050454e-08 3.6785186e-08 2.5615329e-08 -2.3249153e-08 -198.15027 0 Loop time of 13.172 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.150025867 -198.150270943 -198.150270943 Force two-norm initial, final = 0.238877 1.06034e-08 Force max component initial, final = 0.178751 2.14615e-09 Final line search alpha, max atom move = 0.5 1.07307e-09 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.762 | 11.762 | 11.762 | 0.0 | 89.29 Neigh | 0.48372 | 0.48372 | 0.48372 | 0.0 | 3.67 Comm | 0.19987 | 0.19987 | 0.19987 | 0.0 | 1.52 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.022137 | 0.022137 | 0.022137 | 0.0 | 0.17 Other | | 0.704 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 134170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134170 -198.13878 -198.13878 4.8095213 -31.431673 17.134152 28.726085 -198.13878 0 134200 -198.13886 -198.13886 -0.58046634 -0.70143626 -0.04054906 -0.9994137 -198.13886 0 134300 -198.13887 -198.13887 0.57445809 0.6755151 0.67576536 0.37209382 -198.13887 0 134400 -198.13887 -198.13887 0.5080121 1.0664591 0.28617564 0.17140152 -198.13887 0 134500 -198.13887 -198.13887 -0.0041280433 -0.023948504 -0.026873687 0.03843806 -198.13887 0 134600 -198.13887 -198.13887 0.00016601113 0.0062593923 -0.0032439794 -0.0025173796 -198.13887 0 134605 -198.13887 -198.13887 0.00044474643 0.0012565996 0.000408249 -0.00033060934 -198.13887 0 Loop time of 7.29039 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138776446 -198.138869976 -198.138869976 Force two-norm initial, final = 0.148583 6.77095e-06 Force max component initial, final = 0.100874 4.03344e-06 Final line search alpha, max atom move = 1 4.03344e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6556 | 6.6556 | 6.6556 | 0.0 | 91.29 Neigh | 0.090465 | 0.090465 | 0.090465 | 0.0 | 1.24 Comm | 0.064353 | 0.064353 | 0.064353 | 0.0 | 0.88 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.01 Other | | 0.4788 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 134605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134605 -198.13473 -198.13473 -10.400797 -32.532206 1.8410719 -0.51125522 -198.13473 0 134700 -198.13474 -198.13474 -0.053639151 -0.19233439 -0.1824176 0.21383454 -198.13474 0 134800 -198.13474 -198.13474 -0.15608507 -0.17625768 -0.13340898 -0.15858857 -198.13474 0 134900 -198.13474 -198.13474 -0.058916586 -0.011731703 0.050767011 -0.21578507 -198.13474 0 135000 -198.13474 -198.13474 -0.0059207277 -0.016957732 -0.00031002921 -0.00049442197 -198.13474 0 135017 -198.13474 -198.13474 0.0059650013 0.0079594808 0.008976537 0.000958986 -198.13474 0 Loop time of 6.80555 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.134731165 -198.134742004 -198.134742004 Force two-norm initial, final = 0.104777 6.15055e-05 Force max component initial, final = 0.10441 2.88065e-05 Final line search alpha, max atom move = 1 2.88065e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1882 | 6.1882 | 6.1882 | 0.0 | 90.93 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 0.39 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 2.70 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.4058 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 135017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135017 -198.13836 -198.13836 7.3907174 11.622274 -4.8531301 15.403008 -198.13836 0 135100 -198.13837 -198.13837 -0.010820281 2.274063 -1.5838148 -0.72270907 -198.13837 0 135200 -198.13837 -198.13837 0.021035158 0.14998315 0.13094334 -0.21782101 -198.13837 0 135300 -198.13837 -198.13837 0.0057935502 -0.0041615684 0.0023942355 0.019147984 -198.13837 0 135400 -198.13837 -198.13837 0.0027138802 -0.0022850405 0.008577885 0.001848796 -198.13837 0 135488 -198.13837 -198.13837 1.2469124e-05 2.4440429e-05 7.8472561e-05 -6.5505616e-05 -198.13837 0 Loop time of 7.87213 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138356207 -198.138371204 -198.138371204 Force two-norm initial, final = 0.0640603 5.31326e-07 Force max component initial, final = 0.0494317 2.51857e-07 Final line search alpha, max atom move = 1 2.51857e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1604 | 7.1604 | 7.1604 | 0.0 | 90.96 Neigh | 0.12306 | 0.12306 | 0.12306 | 0.0 | 1.56 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 1.35 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.01 Other | | 0.4808 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 135488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135488 -198.1495 -198.1495 -10.999023 17.024874 -20.722495 -29.299448 -198.1495 0 135500 -198.14956 -198.14956 -0.82466027 -3.1156426 -1.6164573 2.2581191 -198.14956 0 135600 -198.14958 -198.14958 0.61232555 2.6060574 0.35870158 -1.1277824 -198.14958 0 135700 -198.14958 -198.14958 -0.14496512 -0.10831845 -0.045529635 -0.28104727 -198.14958 0 135800 -198.14958 -198.14958 0.00082477491 -0.0050443272 -0.0015434832 0.0090621351 -198.14958 0 135900 -198.14958 -198.14958 0.00079673825 0.00054938434 0.0012146255 0.00062620488 -198.14958 0 136000 -198.14958 -198.14958 4.1685055e-06 4.8309043e-05 -4.6216483e-05 1.0412956e-05 -198.14958 0 136100 -198.14958 -198.14958 9.536991e-07 4.8488428e-07 9.7829185e-07 1.3979212e-06 -198.14958 0 136200 -198.14958 -198.14958 -3.0280753e-09 -3.1926612e-09 -1.5476913e-09 -4.3438734e-09 -198.14958 0 136300 -198.14958 -198.14958 -4.2892245e-10 5.2931678e-09 -6.3843255e-09 -1.9560971e-10 -198.14958 0 136382 -198.14958 -198.14958 1.8349454e-10 3.5245734e-10 1.1608452e-10 8.1941762e-11 -198.14958 0 Loop time of 14.9016 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14950214 -198.149578819 -198.149578819 Force two-norm initial, final = 0.128727 1.83896e-12 Force max component initial, final = 0.0940326 1.131e-12 Final line search alpha, max atom move = 1 1.131e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 90.64 Neigh | 0.23946 | 0.23946 | 0.23946 | 0.0 | 1.61 Comm | 0.27174 | 0.27174 | 0.27174 | 0.0 | 1.82 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.018207 | 0.018207 | 0.018207 | 0.0 | 0.12 Other | | 0.8645 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 136382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136382 -198.16812 -198.16812 0.53574213 50.020935 -30.15073 -18.262979 -198.16812 0 136400 -198.16824 -198.16824 -1.1224769 -1.0309453 -1.9902483 -0.34623706 -198.16824 0 136500 -198.16826 -198.16826 -0.10799267 0.18718448 0.046485696 -0.55764819 -198.16826 0 136600 -198.16826 -198.16826 0.60345181 1.2237562 0.72973627 -0.14313705 -198.16826 0 136700 -198.16826 -198.16826 -0.24466502 -0.26900476 -0.23157966 -0.23341065 -198.16826 0 136800 -198.16826 -198.16826 0.047178186 0.075019314 -0.097054207 0.16356945 -198.16826 0 136900 -198.16826 -198.16826 0.082773737 0.077959971 0.13852725 0.031833987 -198.16826 0 137000 -198.16826 -198.16826 0.013936914 0.018397108 0.01259508 0.010818555 -198.16826 0 137100 -198.16826 -198.16826 -0.019408316 -0.016306755 -0.021132456 -0.020785736 -198.16826 0 137200 -198.16826 -198.16826 -3.1600982e-05 -2.0619137e-05 -4.1749919e-05 -3.243389e-05 -198.16826 0 137300 -198.16826 -198.16826 -2.2667595e-08 9.8451871e-07 -1.1219702e-06 6.9448733e-08 -198.16826 0 137400 -198.16826 -198.16826 -3.9414751e-10 -2.2757512e-09 7.3106495e-10 3.6224374e-10 -198.16826 0 137407 -198.16826 -198.16826 1.0141689e-09 1.8736876e-09 -1.3243377e-09 2.4931567e-09 -198.16826 0 Loop time of 17.2742 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168117912 -198.168259769 -198.168259769 Force two-norm initial, final = 0.198066 1.90099e-11 Force max component initial, final = 0.160524 8.00134e-12 Final line search alpha, max atom move = 1 8.00134e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.518 | 15.518 | 15.518 | 0.0 | 89.83 Neigh | 0.37256 | 0.37256 | 0.37256 | 0.0 | 2.16 Comm | 0.44365 | 0.44365 | 0.44365 | 0.0 | 2.57 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.01 Other | | 0.9375 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 137407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137407 -198.19215 -198.19215 -11.047877 52.780734 -41.439491 -44.484873 -198.19215 0 137500 -198.19247 -198.19247 -1.0068128 -1.2340475 -0.47131709 -1.3150739 -198.19247 0 137600 -198.19248 -198.19248 -0.12229382 0.18617021 0.11800038 -0.67105205 -198.19248 0 137700 -198.19248 -198.19248 0.87918433 0.90946268 0.96291587 0.76517442 -198.19248 0 137800 -198.19248 -198.19248 0.022449867 -0.010737602 0.020641889 0.057445315 -198.19248 0 137900 -198.19248 -198.19248 -0.0079169551 -0.013935082 -0.022285638 0.012469855 -198.19248 0 138000 -198.19248 -198.19248 -0.019048738 -0.016330851 0.013336519 -0.054151882 -198.19248 0 138100 -198.19248 -198.19248 0.0066294073 0.013382545 0.010837584 -0.0043319069 -198.19248 0 138200 -198.19248 -198.19248 -1.154331e-05 3.6273851e-05 1.6862841e-05 -8.7766622e-05 -198.19248 0 138266 -198.19248 -198.19248 -4.9416727e-06 -1.4523096e-05 1.2733154e-05 -1.3035076e-05 -198.19248 0 Loop time of 14.54 on 1 procs for 859 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192154162 -198.1924804 -198.1924804 Force two-norm initial, final = 0.260734 7.56184e-08 Force max component initial, final = 0.169381 4.65906e-08 Final line search alpha, max atom move = 1 4.65906e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 91.19 Neigh | 0.42095 | 0.42095 | 0.42095 | 0.0 | 2.90 Comm | 0.18582 | 0.18582 | 0.18582 | 0.0 | 1.28 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.01 Other | | 0.672 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 Neighbor list builds = 76 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 : 138266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138266 -198.2196 -198.2196 -6.6006654 69.5184 -51.674197 -37.646199 -198.2196 0 138300 -198.21989 -198.21989 2.3158531 1.5227341 5.013721 0.41110403 -198.21989 0 138400 -198.2199 -198.2199 -1.0362386 -0.52549222 -0.52766307 -2.0555605 -198.2199 0 138500 -198.2199 -198.2199 -0.16044459 -0.34106468 -0.81696242 0.67669335 -198.2199 0 138600 -198.2199 -198.2199 -0.025660153 -0.031901667 -0.049408109 0.0043293184 -198.2199 0 138700 -198.2199 -198.2199 0.015116294 0.022768985 0.034930443 -0.012350546 -198.2199 0 138800 -198.2199 -198.2199 0.0028583157 -0.0068024028 -0.00031247713 0.015689827 -198.2199 0 138900 -198.2199 -198.2199 0.11009779 0.053571124 0.11772108 0.15900118 -198.2199 0 139000 -198.2199 -198.2199 -0.00025350536 -0.0051553278 0.0027678304 0.0016269813 -198.2199 0 139100 -198.2199 -198.2199 0.0012683176 0.0023990906 0.0012957424 0.00011011985 -198.2199 0 139159 -198.2199 -198.2199 -1.4582014e-06 1.3264081e-05 -2.3295148e-05 5.6564625e-06 -198.2199 0 Loop time of 15.2758 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219600492 -198.219904028 -198.219904028 Force two-norm initial, final = 0.305369 1.90985e-07 Force max component initial, final = 0.223062 7.47604e-08 Final line search alpha, max atom move = 1 7.47604e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.533 | 13.533 | 13.533 | 0.0 | 88.59 Neigh | 0.65977 | 0.65977 | 0.65977 | 0.0 | 4.32 Comm | 0.22827 | 0.22827 | 0.22827 | 0.0 | 1.49 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 0.8522 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139159 -198.24593 -198.24593 -11.890121 79.660008 -59.378482 -55.95189 -198.24593 0 139200 -198.24627 -198.24627 -2.8959678 1.1848338 -1.3652014 -8.5075359 -198.24627 0 139300 -198.24629 -198.24629 -1.5550931 -1.5740396 -1.6614413 -1.4297985 -198.24629 0 139400 -198.24629 -198.24629 0.53008145 0.79795119 0.65190335 0.14038983 -198.24629 0 139500 -198.24629 -198.24629 0.018237169 0.031985739 0.066464951 -0.043739183 -198.24629 0 139600 -198.24629 -198.24629 -0.0025617192 -0.0031497791 -0.0079442264 0.0034088479 -198.24629 0 139700 -198.24629 -198.24629 -3.1876946e-05 -2.4821885e-05 -6.0283021e-05 -1.0525931e-05 -198.24629 0 139800 -198.24629 -198.24629 -3.3863036e-07 -2.0165864e-07 6.2112228e-08 -8.7634468e-07 -198.24629 0 139861 -198.24629 -198.24629 -1.9931415e-07 -2.0704393e-07 -1.9094117e-07 -1.9995735e-07 -198.24629 0 Loop time of 12.3087 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 = -198.245925559 -198.24629441 -198.24629441 Force two-norm initial, final = 0.367789 1.62092e-09 Force max component initial, final = 0.255593 6.64026e-10 Final line search alpha, max atom move = 1 6.64026e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 86.43 Neigh | 0.71018 | 0.71018 | 0.71018 | 0.0 | 5.77 Comm | 0.40432 | 0.40432 | 0.40432 | 0.0 | 3.28 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.18 Other | | 0.5332 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 156 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139861 -198.26767 -198.26767 -9.5771972 83.53867 -66.011429 -46.258832 -198.26767 0 139900 -198.26794 -198.26794 -5.3790516 -9.703155 -8.5627701 2.1287704 -198.26794 0 140000 -198.26796 -198.26796 0.066942609 1.0807736 0.09143442 -0.97138019 -198.26796 0 140100 -198.26796 -198.26796 -0.012225756 0.033801388 -0.044706096 -0.02577256 -198.26796 0 140200 -198.26796 -198.26796 -0.0004789284 0.0054768855 3.1472917e-05 -0.0069451436 -198.26796 0 140300 -198.26796 -198.26796 8.5062444e-07 -0.00011572285 -0.00012537979 0.00024365451 -198.26796 0 140400 -198.26796 -198.26796 1.616295e-07 -4.5850015e-07 2.1143471e-07 7.3195396e-07 -198.26796 0 140500 -198.26796 -198.26796 5.5370773e-10 7.962025e-09 -2.8157519e-09 -3.4851499e-09 -198.26796 0 140553 -198.26796 -198.26796 9.227099e-09 2.3578489e-09 -3.1309015e-09 2.845435e-08 -198.26796 0 Loop time of 11.683 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267668511 -198.267961231 -198.267961231 Force two-norm initial, final = 0.373772 9.23029e-11 Force max component initial, final = 0.268018 9.12978e-11 Final line search alpha, max atom move = 1 9.12978e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 89.41 Neigh | 0.33015 | 0.33015 | 0.33015 | 0.0 | 2.83 Comm | 0.19837 | 0.19837 | 0.19837 | 0.0 | 1.70 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.042162 | 0.042162 | 0.042162 | 0.0 | 0.36 Other | | 0.6659 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 76 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 : 140553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140553 -198.28085 -198.28085 -5.6514084 81.56585 -70.364751 -28.155324 -198.28085 0 140600 -198.28101 -198.28101 -0.81490121 0.34064284 -1.4529855 -1.332361 -198.28101 0 140700 -198.28102 -198.28102 0.16869456 0.084182145 0.10221814 0.31968339 -198.28102 0 140800 -198.28102 -198.28102 -0.037713771 -0.13830451 -0.23152487 0.25668806 -198.28102 0 140900 -198.28102 -198.28102 -0.25016219 -0.61910086 -0.25991551 0.12852981 -198.28102 0 141000 -198.28102 -198.28102 -0.01157001 -0.0065927327 -0.024750697 -0.003366602 -198.28102 0 141010 -198.28102 -198.28102 -0.0025558505 0.0053787645 -0.0058447554 -0.0072015607 -198.28102 0 Loop time of 7.66914 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.280850614 -198.281019611 -198.281019611 Force two-norm initial, final = 0.357743 3.46599e-05 Force max component initial, final = 0.261673 2.31047e-05 Final line search alpha, max atom move = 1 2.31047e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9708 | 6.9708 | 6.9708 | 0.0 | 90.89 Neigh | 0.25008 | 0.25008 | 0.25008 | 0.0 | 3.26 Comm | 0.18424 | 0.18424 | 0.18424 | 0.0 | 2.40 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.2628 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141010 -198.28167 -198.28167 -0.17128755 73.397614 -72.070954 -1.8405231 -198.28167 0 141100 -198.28176 -198.28176 -0.0037416906 -0.016302766 -0.032665196 0.03774289 -198.28176 0 141200 -198.28176 -198.28176 0.096116244 0.1483957 -0.0033613046 0.14331434 -198.28176 0 141300 -198.28176 -198.28176 -0.21296996 -0.30665565 -0.23782674 -0.094427477 -198.28176 0 141400 -198.28176 -198.28176 -0.0010866158 0.0048852338 -0.01094472 0.0027996386 -198.28176 0 141500 -198.28176 -198.28176 -0.0064348059 -0.013116 -0.0010041803 -0.0051842372 -198.28176 0 141600 -198.28176 -198.28176 -4.1128655e-06 1.3269078e-05 -4.245905e-05 1.6851375e-05 -198.28176 0 141700 -198.28176 -198.28176 3.4863466e-08 -2.3127034e-06 -2.8201118e-07 2.699305e-06 -198.28176 0 141800 -198.28176 -198.28176 4.02721e-07 -1.2468974e-06 2.1770226e-07 2.2373582e-06 -198.28176 0 141900 -198.28176 -198.28176 -5.5832094e-08 -4.1968602e-08 -6.4147316e-08 -6.1380365e-08 -198.28176 0 141953 -198.28176 -198.28176 -3.6391978e-08 -5.5606276e-08 -5.3591324e-08 2.1665185e-11 -198.28176 0 Loop time of 15.4793 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28167365 -198.281759933 -198.281759933 Force two-norm initial, final = 0.330103 2.5651e-10 Force max component initial, final = 0.23546 1.78325e-10 Final line search alpha, max atom move = 1 1.78325e-10 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 92.62 Neigh | 0.0048773 | 0.0048773 | 0.0048773 | 0.0 | 0.03 Comm | 0.30391 | 0.30391 | 0.30391 | 0.0 | 1.96 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 0.01 Other | | 0.8316 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 141953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141953 -198.26709 -198.26709 6.5888329 59.29705 -70.928663 31.398111 -198.26709 0 142000 -198.26725 -198.26725 0.99525561 3.0324207 3.2091637 -3.2558176 -198.26725 0 142100 -198.26725 -198.26725 0.17498199 0.35958818 -0.27385933 0.43921711 -198.26725 0 142200 -198.26725 -198.26725 0.31122238 0.021758139 0.28519885 0.62671015 -198.26725 0 142300 -198.26725 -198.26725 0.095751782 0.23129408 0.33034423 -0.27438296 -198.26725 0 142400 -198.26725 -198.26725 0.12874862 0.093721479 0.11935782 0.17316655 -198.26725 0 142500 -198.26725 -198.26725 0.041653815 -0.0030843717 0.10726602 0.0207798 -198.26725 0 142600 -198.26725 -198.26725 0.016431679 0.041529701 0.020824589 -0.013059254 -198.26725 0 142700 -198.26725 -198.26725 -0.00053657893 0.0028123167 -0.0057468261 0.0013247726 -198.26725 0 142800 -198.26725 -198.26725 3.3537532e-05 -0.00019870115 6.3008282e-05 0.00023630547 -198.26725 0 142900 -198.26725 -198.26725 1.111254e-07 2.0049449e-08 1.7119515e-08 2.9620723e-07 -198.26725 0 142908 -198.26725 -198.26725 -6.5015056e-09 -7.6284657e-09 6.3620262e-08 -7.5496313e-08 -198.26725 0 Loop time of 16.0027 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267087885 -198.267254287 -198.267254287 Force two-norm initial, final = 0.314025 6.74167e-10 Force max component initial, final = 0.227539 2.42179e-10 Final line search alpha, max atom move = 1 2.42179e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.425 | 14.425 | 14.425 | 0.0 | 90.14 Neigh | 0.26073 | 0.26073 | 0.26073 | 0.0 | 1.63 Comm | 0.40256 | 0.40256 | 0.40256 | 0.0 | 2.52 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.018431 | 0.018431 | 0.018431 | 0.0 | 0.12 Other | | 0.8955 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23321 ave 23321 max 23321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23321 Ave neighs/atom = 201.043 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 : 142908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142908 -198.23545 -198.23545 14.09998 40.360575 -67.06967 69.009035 -198.23545 0 143000 -198.23595 -198.23595 0.85548404 2.0735136 -0.046071868 0.53901044 -198.23595 0 143100 -198.23595 -198.23595 0.082008001 0.75022407 0.023402739 -0.52760281 -198.23595 0 143200 -198.23595 -198.23595 -0.017655986 -0.012831546 -0.046861041 0.0067246298 -198.23595 0 143300 -198.23595 -198.23595 -0.064578618 -0.055751086 -0.071567008 -0.066417759 -198.23595 0 143400 -198.23595 -198.23595 0.012191984 0.018297605 -0.0095304838 0.027808832 -198.23595 0 143500 -198.23595 -198.23595 -0.027627017 0.0065881708 -0.025729922 -0.0637393 -198.23595 0 143600 -198.23595 -198.23595 0.023610052 0.047365644 0.039857306 -0.016392794 -198.23595 0 143700 -198.23595 -198.23595 0.006077594 0.010716741 0.00093851161 0.0065775298 -198.23595 0 143800 -198.23595 -198.23595 2.9786442e-05 3.6742255e-05 2.6240398e-05 2.6376671e-05 -198.23595 0 143900 -198.23595 -198.23595 1.3598382e-05 1.776128e-05 5.1304537e-06 1.7903412e-05 -198.23595 0 143971 -198.23595 -198.23595 2.5429267e-08 -6.5635536e-08 -1.2255645e-06 1.3674878e-06 -198.23595 0 Loop time of 17.9719 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.235447751 -198.23595477 -198.23595477 Force two-norm initial, final = 0.338159 5.9229e-09 Force max component initial, final = 0.22139 4.38655e-09 Final line search alpha, max atom move = 1 4.38655e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 89.66 Neigh | 0.52656 | 0.52656 | 0.52656 | 0.0 | 2.93 Comm | 0.34945 | 0.34945 | 0.34945 | 0.0 | 1.94 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.039028 | 0.039028 | 0.039028 | 0.0 | 0.22 Other | | 0.9431 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23329 ave 23329 max 23329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23329 Ave neighs/atom = 201.112 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 : 143971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143971 -198.18695 -198.18695 21.666449 18.441143 -60.941805 107.50001 -198.18695 0 144000 -198.18796 -198.18796 3.2693824 9.9533181 4.8807542 -5.0259252 -198.18796 0 144100 -198.18805 -198.18805 -5.7732101 -7.0362826 -6.4545618 -3.8287857 -198.18805 0 144200 -198.18806 -198.18806 -0.067347267 -0.12420291 0.087128882 -0.16496777 -198.18806 0 144300 -198.18807 -198.18807 -0.018544437 0.32815499 0.021234271 -0.40502257 -198.18807 0 144400 -198.18807 -198.18807 0.0010954189 0.0075129214 -0.0019548125 -0.0022718521 -198.18807 0 144500 -198.18807 -198.18807 0.00045048011 -0.00023735776 0.0023168359 -0.00072803782 -198.18807 0 144600 -198.18807 -198.18807 1.4414695e-05 -7.1168711e-05 2.8374404e-05 8.6038393e-05 -198.18807 0 144700 -198.18807 -198.18807 -1.8742613e-06 -2.1973422e-06 -2.2037488e-06 -1.2216929e-06 -198.18807 0 144783 -198.18807 -198.18807 8.4816065e-08 4.0055199e-07 -5.1399779e-07 3.67894e-07 -198.18807 0 Loop time of 14.5755 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186950967 -198.188065393 -198.188065393 Force two-norm initial, final = 0.407551 2.41165e-09 Force max component initial, final = 0.344903 1.64971e-09 Final line search alpha, max atom move = 1 1.64971e-09 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.27 | 12.27 | 12.27 | 0.0 | 84.18 Neigh | 1.2188 | 1.2188 | 1.2188 | 0.0 | 8.36 Comm | 0.37073 | 0.37073 | 0.37073 | 0.0 | 2.54 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.01 Other | | 0.7141 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 253 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144783 -198.12381 -198.12381 31.433703 1.1463878 -50.626716 143.78144 -198.12381 0 144800 -198.12536 -198.12536 -0.58562958 -0.65455682 0.23800431 -1.3403362 -198.12536 0 144900 -198.12567 -198.12567 -3.1524449 -3.0384384 -3.1417699 -3.2771265 -198.12567 0 145000 -198.12571 -198.12571 0.65340933 0.93109222 1.2394827 -0.2103469 -198.12571 0 145100 -198.12572 -198.12572 0.067182967 0.012306318 0.044397731 0.14484485 -198.12572 0 145200 -198.12572 -198.12572 0.038138841 0.14668303 -0.0095819269 -0.022684583 -198.12572 0 145300 -198.12572 -198.12572 0.038032646 0.019842263 0.16645747 -0.072201797 -198.12572 0 145400 -198.12572 -198.12572 -0.0060906007 -0.0040147291 -0.012514623 -0.0017424499 -198.12572 0 145500 -198.12572 -198.12572 -0.001152881 -0.0014219276 -0.0012162754 -0.00082043989 -198.12572 0 145540 -198.12572 -198.12572 -0.0013573733 0.00080519925 0.00078849359 -0.0056658126 -198.12572 0 Loop time of 13.4962 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 = -198.123807179 -198.125717898 -198.125717898 Force two-norm initial, final = 0.498783 1.85964e-05 Force max component initial, final = 0.46137 1.81772e-05 Final line search alpha, max atom move = 1 1.81772e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 84.46 Neigh | 1.0582 | 1.0582 | 1.0582 | 0.0 | 7.84 Comm | 0.32906 | 0.32906 | 0.32906 | 0.0 | 2.44 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.16 Other | | 0.6882 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 220 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145540 -198.05004 -198.05004 33.426403 -26.351984 -44.625834 171.25703 -198.05004 0 145600 -198.05253 -198.05253 -6.144654 2.0094211 -12.237265 -8.2061183 -198.05253 0 145700 -198.05279 -198.05279 1.9970101 -0.089240481 -6.4732853 12.553556 -198.05279 0 145800 -198.05286 -198.05286 1.662934 1.44125 0.63361003 2.9139421 -198.05286 0 145900 -198.05286 -198.05286 0.63541685 0.76370342 1.1067095 0.035837599 -198.05286 0 146000 -198.05286 -198.05286 0.006927742 0.0065716978 -0.0047347904 0.018946319 -198.05286 0 146100 -198.05286 -198.05286 1.3371214e-05 7.0643665e-05 -3.2730669e-06 -2.7256956e-05 -198.05286 0 146200 -198.05286 -198.05286 -1.5187488e-05 -8.6830515e-06 -2.2529014e-05 -1.4350399e-05 -198.05286 0 146293 -198.05286 -198.05286 -1.1792519e-08 -1.5831565e-07 -1.6406633e-08 1.3934473e-07 -198.05286 0 Loop time of 13.4356 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.05004179 -198.052858504 -198.052858504 Force two-norm initial, final = 0.585763 8.18432e-10 Force max component initial, final = 0.549653 5.08335e-10 Final line search alpha, max atom move = 1 5.08335e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 84.70 Neigh | 1.0733 | 1.0733 | 1.0733 | 0.0 | 7.99 Comm | 0.34911 | 0.34911 | 0.34911 | 0.0 | 2.60 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.16 Other | | 0.6113 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 228 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146293 -197.96983 -197.96983 45.992974 -28.377533 -31.356906 197.71336 -197.96983 0 146300 -197.97193 -197.97193 -0.96735541 -14.693606 -4.6978689 16.489408 -197.97193 0 146400 -197.97322 -197.97322 0.79577744 0.76589619 1.2888633 0.33257281 -197.97322 0 146500 -197.97327 -197.97327 0.36849432 0.55084361 0.68456605 -0.12992671 -197.97327 0 146600 -197.97327 -197.97327 0.10235656 0.013675252 0.060151589 0.23324285 -197.97327 0 146700 -197.97327 -197.97327 0.027779843 0.03410535 0.041364981 0.0078691992 -197.97327 0 146800 -197.97327 -197.97327 0.0029962324 0.0011304042 0.0005560344 0.0073022586 -197.97327 0 146900 -197.97327 -197.97327 0.00016579543 0.00027847883 0.0003868006 -0.00016789313 -197.97327 0 147000 -197.97327 -197.97327 5.0034049e-05 4.9348474e-05 5.155326e-05 4.9200414e-05 -197.97327 0 147100 -197.97327 -197.97327 -1.501775e-09 5.4352954e-09 -2.2668884e-08 1.2728264e-08 -197.97327 0 147173 -197.97327 -197.97327 1.4597443e-09 -4.2755877e-10 -1.1895242e-09 5.9963158e-09 -197.97327 0 Loop time of 15.351 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.969832757 -197.973270678 -197.973270678 Force two-norm initial, final = 0.661804 2.18738e-11 Force max component initial, final = 0.634738 1.92465e-11 Final line search alpha, max atom move = 1 1.92465e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 86.67 Neigh | 0.95063 | 0.95063 | 0.95063 | 0.0 | 6.19 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 1.13 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.9204 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 183 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147173 -197.88831 -197.88831 40.859641 -49.804693 -27.498179 199.8818 -197.88831 0 147200 -197.89141 -197.89141 -1.9693225 -12.019358 9.7814489 -3.6700583 -197.89141 0 147300 -197.8918 -197.8918 4.4175629 3.3220016 3.3547699 6.5759172 -197.8918 0 147400 -197.89188 -197.89188 -1.2628003 -0.25405831 0.1592764 -3.6936189 -197.89188 0 147500 -197.89189 -197.89189 -0.097841629 -0.70057406 -0.63668439 1.0437336 -197.89189 0 147600 -197.8919 -197.8919 0.21666561 0.83109602 -0.24846715 0.06736797 -197.8919 0 147700 -197.8919 -197.8919 -0.1159844 -0.095475899 -0.27115674 0.018679435 -197.8919 0 147800 -197.8919 -197.8919 0.24985386 -0.08119543 0.42045498 0.41030204 -197.8919 0 147900 -197.8919 -197.8919 -0.001390182 -0.14384242 -0.13801682 0.2776887 -197.8919 0 148000 -197.8919 -197.8919 -0.01806593 -0.01276875 -0.027797561 -0.013631477 -197.8919 0 148100 -197.8919 -197.8919 1.4034879e-05 0.00111558 -0.00078098525 -0.00029249012 -197.8919 0 148118 -197.8919 -197.8919 -1.6753048e-05 0.00012518506 0.00010955693 -0.00028500113 -197.8919 0 Loop time of 17.5607 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.888310118 -197.89189766 -197.89189766 Force two-norm initial, final = 0.680483 1.15047e-06 Force max component initial, final = 0.64193 9.1511e-07 Final line search alpha, max atom move = 1 9.1511e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 80.93 Neigh | 2.0559 | 2.0559 | 2.0559 | 0.0 | 11.71 Comm | 0.38806 | 0.38806 | 0.38806 | 0.0 | 2.21 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 0.9031 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 426 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148118 -197.80883 -197.80883 37.171503 -55.354169 -23.255831 190.12451 -197.80883 0 148200 -197.81214 -197.81214 6.7913384 3.9187988 -3.4464666 19.901683 -197.81214 0 148300 -197.81228 -197.81228 0.058025388 -0.63298709 -1.3530747 2.160138 -197.81228 0 148400 -197.81229 -197.81229 0.67103922 1.4658218 0.16318052 0.38411532 -197.81229 0 148500 -197.81229 -197.81229 -0.052264993 -0.074148522 -0.046619535 -0.036026922 -197.81229 0 148600 -197.81229 -197.81229 -0.012640882 0.06954992 -0.16217724 0.054704675 -197.81229 0 148700 -197.81229 -197.81229 0.002400666 0.003663495 -0.00059890191 0.0041374048 -197.81229 0 148800 -197.81229 -197.81229 -0.00092595241 -0.00094000314 0.00038282473 -0.0022206788 -197.81229 0 148900 -197.81229 -197.81229 1.0882669e-05 -3.6950103e-06 4.9097794e-08 3.629392e-05 -197.81229 0 149000 -197.81229 -197.81229 -5.2467415e-09 -2.2455878e-09 -1.1778184e-08 -1.7164523e-09 -197.81229 0 149100 -197.81229 -197.81229 -1.7678524e-08 -1.2217603e-08 -1.417467e-08 -2.66433e-08 -197.81229 0 149178 -197.81229 -197.81229 1.6618954e-10 3.1920768e-10 -5.4402517e-10 7.2338612e-10 -197.81229 0 Loop time of 18.0964 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.808830697 -197.812286671 -197.812286671 Force two-norm initial, final = 0.653618 3.64975e-12 Force max component initial, final = 0.610822 2.3236e-12 Final line search alpha, max atom move = 1 2.3236e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 88.27 Neigh | 0.80904 | 0.80904 | 0.80904 | 0.0 | 4.47 Comm | 0.36931 | 0.36931 | 0.36931 | 0.0 | 2.04 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.11 Modify | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 0.01 Other | | 0.9224 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149178 -197.73404 -197.73404 32.33715 -58.17459 -18.479271 173.66531 -197.73404 0 149200 -197.7364 -197.7364 0.8799691 -23.636579 -1.8441807 28.120667 -197.7364 0 149300 -197.73674 -197.73674 6.0019722 6.9206539 6.3992499 4.6860127 -197.73674 0 149400 -197.7368 -197.7368 -2.7152346 -2.7080115 -4.1208639 -1.3168285 -197.7368 0 149500 -197.73681 -197.73681 1.456982 1.6192225 1.3735406 1.3781829 -197.73681 0 149600 -197.73682 -197.73682 0.0058422684 -0.066365852 -0.074442406 0.15833506 -197.73682 0 149700 -197.73682 -197.73682 -0.15952358 -0.010234604 -0.11574745 -0.3525887 -197.73682 0 149800 -197.73682 -197.73682 0.13317514 0.29837097 0.23811869 -0.13696424 -197.73682 0 149900 -197.73682 -197.73682 0.00050504849 -0.000740116 0.00097870605 0.0012765554 -197.73682 0 150000 -197.73682 -197.73682 -0.00094084711 0.023615132 -0.073059733 0.046622059 -197.73682 0 150100 -197.73682 -197.73682 0.0025642118 0.0067647687 0.011973025 -0.011045158 -197.73682 0 150200 -197.73682 -197.73682 2.729071e-07 4.4409678e-06 -8.161073e-06 4.5388264e-06 -197.73682 0 150218 -197.73682 -197.73682 7.6374197e-06 3.7929308e-06 1.0974584e-05 8.1447444e-06 -197.73682 0 Loop time of 18.9329 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734038485 -197.736817732 -197.736817732 Force two-norm initial, final = 0.604288 4.56464e-08 Force max component initial, final = 0.558145 3.5279e-08 Final line search alpha, max atom move = 1 3.5279e-08 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 83.84 Neigh | 1.7784 | 1.7784 | 1.7784 | 0.0 | 9.39 Comm | 0.38757 | 0.38757 | 0.38757 | 0.0 | 2.05 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.01 Other | | 0.8914 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 405 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150218 -197.66515 -197.66515 23.815735 -66.480751 -27.496436 165.42439 -197.66515 0 150300 -197.66735 -197.66735 -6.8954784 -7.0550323 -3.2198581 -10.411545 -197.66735 0 150400 -197.66741 -197.66741 1.1086625 2.0197295 2.5979691 -1.291711 -197.66741 0 150500 -197.66742 -197.66742 0.49639398 -0.5222305 0.064148372 1.9472641 -197.66742 0 150600 -197.66743 -197.66743 0.13824122 0.35265364 0.16208751 -0.10001748 -197.66743 0 150700 -197.66743 -197.66743 -0.10803266 -0.001335061 -0.011187016 -0.31157591 -197.66743 0 150800 -197.66743 -197.66743 -0.26624102 -0.16262598 -0.19145807 -0.444639 -197.66743 0 150900 -197.66743 -197.66743 0.015984845 -0.022588934 0.065093057 0.0054504135 -197.66743 0 151000 -197.66743 -197.66743 0.00089509598 0.00062109169 0.0035427154 -0.0014785191 -197.66743 0 151037 -197.66743 -197.66743 -0.0013786058 -0.0043314834 -0.00069619377 0.00089185989 -197.66743 0 Loop time of 15.0442 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.665150913 -197.667426951 -197.667426951 Force two-norm initial, final = 0.590566 1.44152e-05 Force max component initial, final = 0.531799 1.39307e-05 Final line search alpha, max atom move = 1 1.39307e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.419 | 12.419 | 12.419 | 0.0 | 82.55 Neigh | 1.5605 | 1.5605 | 1.5605 | 0.0 | 10.37 Comm | 0.43345 | 0.43345 | 0.43345 | 0.0 | 2.88 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 0.6291 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 340 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151037 -197.60446 -197.60446 20.284552 -68.74503 -10.511501 140.11019 -197.60446 0 151100 -197.60608 -197.60608 -4.4233878 -4.4231242 -7.7692822 -1.077757 -197.60608 0 151200 -197.60613 -197.60613 -1.252612 -0.39980936 -0.89297017 -2.4650564 -197.60613 0 151300 -197.60614 -197.60614 -0.33006494 -0.55999706 -0.22721192 -0.20298585 -197.60614 0 151400 -197.60614 -197.60614 -0.030251267 -0.054119073 -0.078359513 0.041724785 -197.60614 0 151500 -197.60614 -197.60614 0.069525489 0.080458792 -0.079840764 0.20795844 -197.60614 0 151563 -197.60614 -197.60614 0.013752664 0.0092711384 0.0087508044 0.02323605 -197.60614 0 Loop time of 9.63888 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.60446052 -197.606136805 -197.606136805 Force two-norm initial, final = 0.512339 9.14207e-05 Force max component initial, final = 0.450517 7.47027e-05 Final line search alpha, max atom move = 1 7.47027e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9432 | 7.9432 | 7.9432 | 0.0 | 82.41 Neigh | 0.97311 | 0.97311 | 0.97311 | 0.0 | 10.10 Comm | 0.17316 | 0.17316 | 0.17316 | 0.0 | 1.80 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.01 Other | | 0.5482 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151563 -197.55378 -197.55378 9.6108031 -71.06981 -1.5436175 101.44584 -197.55378 0 151600 -197.55482 -197.55482 -3.1155944 -10.5625 3.2161676 -2.0004512 -197.55482 0 151700 -197.55485 -197.55485 -0.77135443 -2.9967336 -1.1506619 1.8333323 -197.55485 0 151800 -197.55486 -197.55486 -0.59882783 -2.8213849 -1.6678545 2.692756 -197.55486 0 151900 -197.55488 -197.55488 2.312354 2.0093581 0.7860307 4.1416731 -197.55488 0 152000 -197.55489 -197.55489 -0.1175865 0.30747899 -0.34037312 -0.31986538 -197.55489 0 152100 -197.55489 -197.55489 0.024403131 -0.00032644332 0.032687944 0.040847892 -197.55489 0 152200 -197.55489 -197.55489 -0.0031338348 -0.0016828512 -0.0082405175 0.00052186442 -197.55489 0 152300 -197.55489 -197.55489 -3.965274e-06 4.3755844e-06 -1.2003066e-05 -4.2683405e-06 -197.55489 0 152331 -197.55489 -197.55489 -5.6509315e-06 2.2589632e-05 2.5109408e-05 -6.4651836e-05 -197.55489 0 Loop time of 13.8886 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 = -197.553775158 -197.554885414 -197.554885414 Force two-norm initial, final = 0.406024 2.43237e-07 Force max component initial, final = 0.32625 2.07897e-07 Final line search alpha, max atom move = 1 2.07897e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.704 | 11.704 | 11.704 | 0.0 | 84.27 Neigh | 1.1796 | 1.1796 | 1.1796 | 0.0 | 8.49 Comm | 0.32308 | 0.32308 | 0.32308 | 0.0 | 2.33 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 0.01 Other | | 0.6796 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 238 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152331 -197.51493 -197.51493 9.7831694 -43.541407 -10.617619 83.508535 -197.51493 0 152400 -197.51557 -197.51557 0.75467581 -0.70623202 3.7212784 -0.75101899 -197.51557 0 152500 -197.51558 -197.51558 0.6833978 0.58153852 0.21186508 1.2567898 -197.51558 0 152600 -197.51558 -197.51558 -0.24993112 0.058508944 -0.1229408 -0.68536151 -197.51558 0 152700 -197.51558 -197.51558 -0.023529061 -0.022615407 -0.030454389 -0.017517388 -197.51558 0 152800 -197.51558 -197.51558 -0.00069097234 -0.00091874234 -0.0011918144 3.7639694e-05 -197.51558 0 152900 -197.51558 -197.51558 -5.1676643e-05 -0.00050733837 2.2666493e-05 0.00032964195 -197.51558 0 153000 -197.51558 -197.51558 5.0274869e-07 -1.1110649e-06 -4.7495015e-07 3.0942611e-06 -197.51558 0 153016 -197.51558 -197.51558 8.3416199e-07 8.9196568e-07 1.8884218e-06 -2.7790154e-07 -197.51558 0 Loop time of 11.5624 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.514932015 -197.51558254 -197.51558254 Force two-norm initial, final = 0.310827 8.73087e-09 Force max component initial, final = 0.268606 6.07453e-09 Final line search alpha, max atom move = 1 6.07453e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.318 | 10.318 | 10.318 | 0.0 | 89.24 Neigh | 0.376 | 0.376 | 0.376 | 0.0 | 3.25 Comm | 0.21406 | 0.21406 | 0.21406 | 0.0 | 1.85 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.01 Other | | 0.6527 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 153016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153016 -197.48848 -197.48848 15.774358 -17.549961 -2.2586367 67.131671 -197.48848 0 153100 -197.48882 -197.48882 -0.49898565 1.7844483 -2.1122928 -1.1691124 -197.48882 0 153200 -197.48884 -197.48884 -0.049413807 -0.31719677 0.0090361359 0.15991921 -197.48884 0 153300 -197.48884 -197.48884 0.091191153 0.16430822 0.12881459 -0.019549348 -197.48884 0 153400 -197.48884 -197.48884 0.095734873 0.0090275477 -0.05430385 0.33248092 -197.48884 0 153500 -197.48884 -197.48884 0.0048274032 -0.0011467579 -0.0061538602 0.021782828 -197.48884 0 153600 -197.48884 -197.48884 0.00034375303 0.0015363356 -0.00033506067 -0.00017001589 -197.48884 0 153618 -197.48884 -197.48884 0.00010503821 4.6151216e-05 0.0002739348 -4.9713939e-06 -197.48884 0 Loop time of 10.1884 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.488483271 -197.488836112 -197.488836112 Force two-norm initial, final = 0.2277 1.66407e-06 Force max component initial, final = 0.21595 8.81286e-07 Final line search alpha, max atom move = 1 8.81286e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0012 | 9.0012 | 9.0012 | 0.0 | 88.35 Neigh | 0.39331 | 0.39331 | 0.39331 | 0.0 | 3.86 Comm | 0.19329 | 0.19329 | 0.19329 | 0.0 | 1.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.01 Other | | 0.5992 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 153618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153618 -197.47444 -197.47444 15.95918 -14.372328 4.3045503 57.945319 -197.47444 0 153700 -197.4746 -197.4746 0.70423122 0.81986537 0.75080815 0.54202015 -197.4746 0 153800 -197.4746 -197.4746 0.099058926 -0.16773612 0.13357441 0.33133849 -197.4746 0 153900 -197.4746 -197.4746 0.011412841 0.0015241108 0.013723182 0.01899123 -197.4746 0 154000 -197.4746 -197.4746 0.0032263123 -0.0027899415 0.007849477 0.0046194012 -197.4746 0 154100 -197.4746 -197.4746 -0.0026182371 -0.0027478662 -0.0095767919 0.0044699469 -197.4746 0 154200 -197.4746 -197.4746 5.3125393e-06 -0.00012143414 0.00019754703 -6.0175277e-05 -197.4746 0 154239 -197.4746 -197.4746 0.0010828419 0.0030832176 0.0016338016 -0.0014684934 -197.4746 0 Loop time of 10.3215 on 1 procs for 621 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.474443181 -197.474603355 -197.474603355 Force two-norm initial, final = 0.194163 1.224e-05 Force max component initial, final = 0.186422 9.92102e-06 Final line search alpha, max atom move = 1 9.92102e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3479 | 9.3479 | 9.3479 | 0.0 | 90.57 Neigh | 0.13277 | 0.13277 | 0.13277 | 0.0 | 1.29 Comm | 0.17196 | 0.17196 | 0.17196 | 0.0 | 1.67 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.6674 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 154239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154239 -197.47365 -197.47365 0.46648948 -2.2287412 1.4098295 2.2183801 -197.47365 0 154300 -197.47365 -197.47365 0.11230466 -0.35287746 0.25083605 0.43895537 -197.47365 0 154400 -197.47365 -197.47365 0.021434501 -0.041481932 0.017676121 0.088109315 -197.47365 0 154500 -197.47365 -197.47365 -0.039510197 -0.070651733 0.044397288 -0.092276147 -197.47365 0 154600 -197.47365 -197.47365 0.0017737701 0.05077743 -0.034120881 -0.011335239 -197.47365 0 154700 -197.47365 -197.47365 0.0016702695 0.0016536216 0.0037940899 -0.00043690304 -197.47365 0 154800 -197.47365 -197.47365 3.682383e-05 2.4005453e-05 7.7394411e-07 8.5692092e-05 -197.47365 0 154900 -197.47365 -197.47365 2.9762232e-07 1.4793892e-06 -1.490216e-06 9.0369378e-07 -197.47365 0 155000 -197.47365 -197.47365 4.6853593e-09 3.6323283e-08 -2.0723947e-08 -1.5432581e-09 -197.47365 0 155100 -197.47365 -197.47365 7.8448303e-10 -5.3135907e-09 -8.2576694e-09 1.5924709e-08 -197.47365 0 155198 -197.47365 -197.47365 3.5429957e-10 -6.3605793e-10 5.5736904e-10 1.1415876e-09 -197.47365 0 Loop time of 15.7342 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.473649856 -197.473654645 -197.473654645 Force two-norm initial, final = 0.0121357 7.67441e-12 Force max component initial, final = 0.00717116 3.67315e-12 Final line search alpha, max atom move = 1 3.67315e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.68 | 14.68 | 14.68 | 0.0 | 93.30 Neigh | 0.044732 | 0.044732 | 0.044732 | 0.0 | 0.28 Comm | 0.25581 | 0.25581 | 0.25581 | 0.0 | 1.63 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.12 Other | | 0.7353 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 155198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155198 -197.48606 -197.48606 3.0208378 18.458018 -1.4450959 -7.9504086 -197.48606 0 155200 -197.48606 -197.48606 3.9011549 0.085077324 5.5845019 6.0338855 -197.48606 0 155300 -197.48613 -197.48613 0.2624724 0.089224294 0.41536466 0.28282823 -197.48613 0 155400 -197.48614 -197.48614 0.079745539 0.78635629 0.15704468 -0.70416436 -197.48614 0 155500 -197.48614 -197.48614 -0.14281817 -0.18016976 -0.18866622 -0.059618544 -197.48614 0 155600 -197.48614 -197.48614 0.041638524 0.10568428 -0.07458214 0.093813433 -197.48614 0 155700 -197.48614 -197.48614 -0.00016946812 0.0021910983 0.0004025058 -0.0031020085 -197.48614 0 155777 -197.48614 -197.48614 0.00082762999 0.00089048552 -0.00057677992 0.0021691844 -197.48614 0 Loop time of 9.54686 on 1 procs for 579 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.486058722 -197.486137184 -197.486137184 Force two-norm initial, final = 0.0677566 8.55647e-06 Force max component initial, final = 0.0593904 6.97971e-06 Final line search alpha, max atom move = 1 6.97971e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5926 | 8.5926 | 8.5926 | 0.0 | 90.00 Neigh | 0.1808 | 0.1808 | 0.1808 | 0.0 | 1.89 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 1.99 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.01 Other | | 0.5825 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 155777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155777 -197.51071 -197.51071 -23.693384 19.734539 -7.2529669 -83.561723 -197.51071 0 155800 -197.51105 -197.51105 10.137005 15.163929 17.776528 -2.5294441 -197.51105 0 155900 -197.51113 -197.51113 -0.14372901 -0.062187879 -0.36558594 -0.0034132071 -197.51113 0 156000 -197.51114 -197.51114 -0.53495668 -0.95632244 -0.04436875 -0.60417886 -197.51114 0 156100 -197.51114 -197.51114 -0.046841453 0.098794874 0.21030647 -0.4496257 -197.51114 0 156200 -197.51114 -197.51114 -0.026543629 -0.067345767 0.043055939 -0.055341059 -197.51114 0 156300 -197.51114 -197.51114 -0.043374798 -0.0029138102 -0.12392516 -0.0032854234 -197.51114 0 156400 -197.51114 -197.51114 -0.0030068107 -0.0020382051 0.00038785504 -0.0073700821 -197.51114 0 156500 -197.51114 -197.51114 -0.0040740534 -0.0037925716 -0.0042979144 -0.0041316742 -197.51114 0 156600 -197.51114 -197.51114 -6.8256016e-05 -7.1729419e-05 -5.7947284e-05 -7.5091344e-05 -197.51114 0 156700 -197.51114 -197.51114 -3.8973104e-07 1.71464e-07 -2.822129e-08 -1.3124358e-06 -197.51114 0 156800 -197.51114 -197.51114 -1.2785732e-07 6.6543812e-09 -2.5608583e-08 -3.6461776e-07 -197.51114 0 156837 -197.51114 -197.51114 -2.8567453e-10 1.7721255e-09 -2.741166e-09 1.1201694e-10 -197.51114 0 Loop time of 17.8105 on 1 procs for 1060 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.51070948 -197.51113857 -197.51113857 Force two-norm initial, final = 0.280472 2.82994e-11 Force max component initial, final = 0.26887 8.81883e-12 Final line search alpha, max atom move = 1 8.81883e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.18 | 16.18 | 16.18 | 0.0 | 90.85 Neigh | 0.32114 | 0.32114 | 0.32114 | 0.0 | 1.80 Comm | 0.3887 | 0.3887 | 0.3887 | 0.0 | 2.18 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0021656 | 0.0021656 | 0.0021656 | 0.0 | 0.01 Other | | 0.918 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156837 -197.5477 -197.5477 -14.199871 41.475045 6.8177875 -90.892444 -197.5477 0 156900 -197.54841 -197.54841 -0.41961866 -1.3187747 -0.27410039 0.33401908 -197.54841 0 157000 -197.54843 -197.54843 -0.39649939 -0.71433922 -0.38450511 -0.090653843 -197.54843 0 157100 -197.54843 -197.54843 0.1515085 0.20815026 0.050242659 0.19613259 -197.54843 0 157200 -197.54843 -197.54843 0.00029616686 -0.0016228482 0.0019672225 0.00054412633 -197.54843 0 157300 -197.54843 -197.54843 -0.00061069314 1.5547547e-05 -0.0012440076 -0.00060361939 -197.54843 0 157400 -197.54843 -197.54843 -4.7849271e-07 -3.3449826e-06 -5.1443878e-06 7.0538922e-06 -197.54843 0 157500 -197.54843 -197.54843 -5.7390671e-10 2.4578335e-09 -4.2926914e-09 1.1313781e-10 -197.54843 0 157556 -197.54843 -197.54843 -8.7336451e-10 -2.1222888e-09 -1.7893552e-09 1.2915505e-09 -197.54843 0 Loop time of 12.4236 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.547698646 -197.548433128 -197.548433128 Force two-norm initial, final = 0.32726 1.2697e-11 Force max component initial, final = 0.292401 6.82536e-12 Final line search alpha, max atom move = 1 6.82536e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 88.65 Neigh | 0.55064 | 0.55064 | 0.55064 | 0.0 | 4.43 Comm | 0.23948 | 0.23948 | 0.23948 | 0.0 | 1.93 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.14 Other | | 0.6019 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157556 -197.59602 -197.59602 -25.245469 49.683329 -3.5348941 -121.88484 -197.59602 0 157600 -197.59711 -197.59711 -11.914797 -11.500751 -8.3479573 -15.895682 -197.59711 0 157700 -197.59717 -197.59717 -0.65916398 -0.29771706 -1.3361125 -0.34366238 -197.59717 0 157800 -197.59717 -197.59717 -0.37576672 -0.088280201 -0.50606532 -0.53295464 -197.59717 0 157900 -197.59717 -197.59717 0.17064822 0.36409185 0.13383952 0.014013289 -197.59717 0 158000 -197.59717 -197.59717 0.039039032 0.029215085 0.047650354 0.040251658 -197.59717 0 158100 -197.59717 -197.59717 -0.00021445105 -0.00021549742 -0.0001982643 -0.00022959142 -197.59717 0 158200 -197.59717 -197.59717 1.4683764e-06 2.7656243e-06 3.5502744e-07 1.2844773e-06 -197.59717 0 158300 -197.59717 -197.59717 -9.694562e-09 1.4079338e-08 1.0591561e-08 -5.3754586e-08 -197.59717 0 158400 -197.59717 -197.59717 -3.5942969e-09 8.5033075e-09 5.9186381e-10 -1.9878062e-08 -197.59717 0 158500 -197.59717 -197.59717 7.5831509e-10 1.6692445e-09 2.5611365e-09 -1.9554357e-09 -197.59717 0 158553 -197.59717 -197.59717 -2.2095722e-09 -7.756384e-10 -5.3970526e-09 -4.5602566e-10 -197.59717 0 Loop time of 16.691 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.596018587 -197.597173792 -197.597173792 Force two-norm initial, final = 0.430267 1.7641e-11 Force max component initial, final = 0.392039 1.73575e-11 Final line search alpha, max atom move = 1 1.73575e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 91.28 Neigh | 0.44641 | 0.44641 | 0.44641 | 0.0 | 2.67 Comm | 0.24955 | 0.24955 | 0.24955 | 0.0 | 1.50 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.01 Other | | 0.7578 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 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 : 158553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158553 -197.6542 -197.6542 -26.288444 54.108757 9.8111829 -142.78527 -197.6542 0 158600 -197.65577 -197.65577 6.9351052 3.5949286 20.813909 -3.6035222 -197.65577 0 158700 -197.65585 -197.65585 -2.2659091 -3.8306683 -2.8601742 -0.10688483 -197.65585 0 158800 -197.65586 -197.65586 -0.066607661 -0.072711835 -0.19442633 0.067315177 -197.65586 0 158900 -197.65586 -197.65586 0.055349576 0.013289917 0.073549345 0.079209465 -197.65586 0 159000 -197.65586 -197.65586 0.0027470668 0.0040743666 -0.0025616652 0.0067284991 -197.65586 0 159100 -197.65586 -197.65586 -0.00021390324 -9.7588585e-06 -0.00035797894 -0.00027397193 -197.65586 0 159200 -197.65586 -197.65586 6.5793692e-05 0.00014273226 -2.0295294e-07 5.4851763e-05 -197.65586 0 159259 -197.65586 -197.65586 -3.628759e-06 -3.6662517e-06 -3.5474705e-06 -3.6725549e-06 -197.65586 0 Loop time of 12.436 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 = -197.654201813 -197.655857739 -197.655857739 Force two-norm initial, final = 0.500464 2.0284e-08 Force max component initial, final = 0.45917 1.18118e-08 Final line search alpha, max atom move = 1 1.18118e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 86.12 Neigh | 0.78546 | 0.78546 | 0.78546 | 0.0 | 6.32 Comm | 0.27861 | 0.27861 | 0.27861 | 0.0 | 2.24 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.6605 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159259 -197.72061 -197.72061 -23.363123 62.609584 26.912246 -159.6112 -197.72061 0 159300 -197.72258 -197.72258 -6.8148249 -8.1270951 -6.2331203 -6.0842593 -197.72258 0 159400 -197.72272 -197.72272 3.2425784 5.3722062 9.5756967 -5.2201677 -197.72272 0 159500 -197.72274 -197.72274 0.072322584 0.1489215 0.81648411 -0.74843785 -197.72274 0 159600 -197.72274 -197.72274 -0.065959984 -0.05186157 -0.04458007 -0.10143831 -197.72274 0 159700 -197.72274 -197.72274 -0.048235564 -0.038212839 0.041294104 -0.14778796 -197.72274 0 159800 -197.72274 -197.72274 -4.700198e-05 -0.00036584293 0.00039749164 -0.00017265465 -197.72274 0 159900 -197.72274 -197.72274 -6.7557262e-06 1.8544616e-05 4.611405e-05 -8.4925845e-05 -197.72274 0 159965 -197.72274 -197.72274 -2.7279384e-09 -6.0335379e-08 1.188281e-08 4.0268754e-08 -197.72274 0 Loop time of 12.6127 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.720606322 -197.722740876 -197.722740876 Force two-norm initial, final = 0.567461 8.74137e-09 Force max component initial, final = 0.513167 2.08885e-09 Final line search alpha, max atom move = 0.5 1.04443e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 84.12 Neigh | 1.0834 | 1.0834 | 1.0834 | 0.0 | 8.59 Comm | 0.24594 | 0.24594 | 0.24594 | 0.0 | 1.95 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.01 Other | | 0.6724 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 233 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159965 -197.79355 -197.79355 -19.713552 70.590582 31.800715 -161.53195 -197.79355 0 160000 -197.79597 -197.79597 1.3111752 0.34389536 1.4174573 2.1721729 -197.79597 0 160100 -197.79629 -197.79629 -1.7156116 -3.1744749 -2.5624067 0.59004682 -197.79629 0 160200 -197.7963 -197.7963 0.117534 0.36293834 0.34835453 -0.35869087 -197.7963 0 160300 -197.79631 -197.79631 0.048499718 0.044222861 0.11510699 -0.013830699 -197.79631 0 160400 -197.79631 -197.79631 0.27171122 0.31569659 0.28167167 0.2177654 -197.79631 0 160500 -197.79631 -197.79631 -0.0055026221 -0.0082212495 0.0097970227 -0.01808364 -197.79631 0 160600 -197.79631 -197.79631 2.0604854e-05 0.00034369226 0.00021732788 -0.00049920557 -197.79631 0 160635 -197.79631 -197.79631 -7.2483485e-05 3.6688681e-05 -0.00050490678 0.00025076765 -197.79631 0 Loop time of 12.357 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.793547069 -197.796308928 -197.796308928 Force two-norm initial, final = 0.586602 2.16607e-06 Force max component initial, final = 0.519237 1.62259e-06 Final line search alpha, max atom move = 1 1.62259e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 83.64 Neigh | 1.2854 | 1.2854 | 1.2854 | 0.0 | 10.40 Comm | 0.26689 | 0.26689 | 0.26689 | 0.0 | 2.16 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.01 Other | | 0.4677 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23425 ave 23425 max 23425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23425 Ave neighs/atom = 201.94 Neighbor list builds = 278 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160635 -197.87203 -197.87203 -33.896145 59.604045 30.90314 -192.19562 -197.87203 0 160700 -197.87503 -197.87503 12.89642 17.126217 12.517302 9.0457408 -197.87503 0 160800 -197.87525 -197.87525 -5.5907503 -8.2569687 -2.862477 -5.6528052 -197.87525 0 160900 -197.87531 -197.87531 0.1671881 0.19055512 -0.098766281 0.40977546 -197.87531 0 161000 -197.87531 -197.87531 -0.081980557 -0.10476432 -0.15040468 0.0092273277 -197.87531 0 161100 -197.87531 -197.87531 0.17266033 0.60134782 0.22013896 -0.30350578 -197.87531 0 161200 -197.87531 -197.87531 0.0017595356 -0.0084569584 0.02198825 -0.0082526851 -197.87531 0 161300 -197.87531 -197.87531 3.9109634e-05 -0.0009756464 0.0022285325 -0.0011355572 -197.87531 0 161362 -197.87531 -197.87531 1.4187698e-05 5.788519e-06 1.1181211e-05 2.5593363e-05 -197.87531 0 Loop time of 13.2082 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.872031412 -197.875314016 -197.875314016 Force two-norm initial, final = 0.665396 6.08717e-07 Force max component initial, final = 0.617611 1.14189e-07 Final line search alpha, max atom move = 1 1.14189e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 84.03 Neigh | 1.2549 | 1.2549 | 1.2549 | 0.0 | 9.50 Comm | 0.18261 | 0.18261 | 0.18261 | 0.0 | 1.38 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.6696 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 249 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161362 -197.95402 -197.95402 -32.331116 50.274916 41.751799 -189.02006 -197.95402 0 161400 -197.95682 -197.95682 -14.758438 -10.096385 -13.728616 -20.450312 -197.95682 0 161500 -197.9573 -197.9573 -5.4880974 -11.586277 -4.068544 -0.80947107 -197.9573 0 161600 -197.95739 -197.95739 -4.4722601 -3.7964367 -3.3317746 -6.288569 -197.95739 0 161700 -197.95742 -197.95742 -0.36203709 -0.86596042 -0.49487069 0.27471984 -197.95742 0 161800 -197.95742 -197.95742 -0.24975993 -0.25849261 -0.2880968 -0.20269037 -197.95742 0 161900 -197.95742 -197.95742 -0.12883562 -0.039277259 -0.26646829 -0.080761313 -197.95742 0 162000 -197.95742 -197.95742 0.025403409 0.040893516 0.022222587 0.013094123 -197.95742 0 162087 -197.95742 -197.95742 0.0046101399 -0.00015358285 0.007619671 0.0063643317 -197.95742 0 Loop time of 13.8627 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.954024769 -197.957421748 -197.957421748 Force two-norm initial, final = 0.65396 4.36415e-05 Force max component initial, final = 0.607165 2.44667e-05 Final line search alpha, max atom move = 1 2.44667e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 79.82 Neigh | 1.8011 | 1.8011 | 1.8011 | 0.0 | 12.99 Comm | 0.40746 | 0.40746 | 0.40746 | 0.0 | 2.94 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.01 Other | | 0.5869 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 390 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162087 -198.03498 -198.03498 -34.747743 34.113347 38.930431 -177.28701 -198.03498 0 162100 -198.03704 -198.03704 -16.168786 -18.707329 -7.9378971 -21.861133 -198.03704 0 162200 -198.03794 -198.03794 -5.0503037 -4.485024 -1.9038603 -8.7620268 -198.03794 0 162300 -198.03799 -198.03799 2.7854016 1.586364 1.8924568 4.8773841 -198.03799 0 162400 -198.038 -198.038 0.022422032 0.17824063 0.15724756 -0.2682221 -198.038 0 162500 -198.038 -198.038 -0.0076604276 -0.14191905 -0.22507223 0.34401 -198.038 0 162600 -198.038 -198.038 0.17242426 0.27537086 0.2657381 -0.023836184 -198.038 0 162700 -198.038 -198.038 -0.037770198 -0.11417466 -0.13241778 0.13328185 -198.038 0 162800 -198.038 -198.038 0.056410777 0.054719291 0.055201313 0.059311728 -198.038 0 162900 -198.038 -198.038 0.00070192253 0.0033343416 0.0029478858 -0.0041764598 -198.038 0 163000 -198.038 -198.038 -5.8192518e-05 -9.1891775e-05 -4.2748267e-05 -3.9937512e-05 -198.038 0 163008 -198.038 -198.038 -4.6922741e-05 2.4785144e-06 8.1111725e-07 -0.00014405786 -198.038 0 Loop time of 16.9303 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034975957 -198.038004383 -198.038004383 Force two-norm initial, final = 0.605073 4.63429e-07 Force max component initial, final = 0.569281 4.62684e-07 Final line search alpha, max atom move = 1 4.62684e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 83.28 Neigh | 1.6256 | 1.6256 | 1.6256 | 0.0 | 9.60 Comm | 0.37429 | 0.37429 | 0.37429 | 0.0 | 2.21 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.01 Other | | 0.829 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 344 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163008 -198.10979 -198.10979 -32.001884 28.232621 41.319488 -165.55776 -198.10979 0 163100 -198.11234 -198.11234 0.072024798 0.33731616 -0.93273625 0.81149449 -198.11234 0 163200 -198.11242 -198.11242 0.65492088 0.59561275 -0.23433581 1.6034857 -198.11242 0 163300 -198.11242 -198.11242 -0.042489366 -0.083977933 -0.26718315 0.22369298 -198.11242 0 163400 -198.11243 -198.11243 -0.098241433 -0.18175464 0.29470325 -0.40767291 -198.11243 0 163500 -198.11243 -198.11243 -0.01311015 -0.013800749 -0.0065932351 -0.018936466 -198.11243 0 163600 -198.11243 -198.11243 -0.0042317692 -0.0056311626 -5.5948436e-05 -0.0070081965 -198.11243 0 163700 -198.11243 -198.11243 -3.3906525e-05 -8.8072836e-05 0.00015278921 -0.00016643595 -198.11243 0 163800 -198.11243 -198.11243 2.6495822e-07 2.1266397e-07 2.8181064e-07 3.0040005e-07 -198.11243 0 163900 -198.11243 -198.11243 -3.5064151e-08 7.4045234e-08 -8.619398e-08 -9.3043706e-08 -198.11243 0 163929 -198.11243 -198.11243 9.7870559e-08 4.4348605e-08 3.8638761e-08 2.1062431e-07 -198.11243 0 Loop time of 16.3053 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.109792076 -198.112425331 -198.112425331 Force two-norm initial, final = 0.56604 7.13189e-10 Force max component initial, final = 0.531464 6.76295e-10 Final line search alpha, max atom move = 1 6.76295e-10 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 85.78 Neigh | 0.99865 | 0.99865 | 0.99865 | 0.0 | 6.12 Comm | 0.41452 | 0.41452 | 0.41452 | 0.0 | 2.54 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.01 Other | | 0.9027 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 217 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163929 -198.17467 -198.17467 -33.726469 -2.3042399 43.558935 -142.4341 -198.17467 0 164000 -198.17644 -198.17644 4.353309 -0.39763751 -0.86576134 14.323326 -198.17644 0 164100 -198.17661 -198.17661 2.4747806 4.3399384 5.110534 -2.0261306 -198.17661 0 164200 -198.17663 -198.17663 -0.47172701 -1.3372172 -1.2860496 1.2080857 -198.17663 0 164300 -198.17663 -198.17663 -0.10175875 -0.16733938 -0.024344874 -0.113592 -198.17663 0 164400 -198.17663 -198.17663 0.0072611023 -0.0091468396 0.018147235 0.012782911 -198.17663 0 164500 -198.17663 -198.17663 5.0925344e-06 9.1763986e-05 -0.00046340947 0.00038692309 -198.17663 0 164600 -198.17663 -198.17663 1.1290197e-06 -5.3286056e-05 8.9311279e-05 -3.2638164e-05 -198.17663 0 164700 -198.17663 -198.17663 -6.3509602e-08 -2.002303e-08 -1.7340067e-08 -1.5316571e-07 -198.17663 0 164719 -198.17663 -198.17663 1.5623677e-09 5.9243238e-10 -1.7322889e-09 5.8269596e-09 -198.17663 0 Loop time of 14.6797 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174672864 -198.176632306 -198.176632306 Force two-norm initial, final = 0.487555 3.13006e-11 Force max component initial, final = 0.457115 1.87042e-11 Final line search alpha, max atom move = 1 1.87042e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 80.94 Neigh | 1.6901 | 1.6901 | 1.6901 | 0.0 | 11.51 Comm | 0.33435 | 0.33435 | 0.33435 | 0.0 | 2.28 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.01 Other | | 0.7716 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23306 ave 23306 max 23306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23306 Ave neighs/atom = 200.914 Neighbor list builds = 344 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164719 -198.2255 -198.2255 -21.659529 -13.292318 57.07959 -108.76586 -198.2255 0 164800 -198.22663 -198.22663 -6.7825301 -5.4600346 -1.1788165 -13.708739 -198.22663 0 164900 -198.22668 -198.22668 -2.8091245 -2.1903777 -0.83964297 -5.3973529 -198.22668 0 165000 -198.22668 -198.22668 0.48490014 1.3814241 0.2991981 -0.22592182 -198.22668 0 165100 -198.22668 -198.22668 0.024421344 0.027926324 0.023405867 0.021931843 -198.22668 0 165200 -198.22668 -198.22668 0.0020906605 0.010735849 -0.0070354946 0.0025716269 -198.22668 0 165300 -198.22668 -198.22668 6.5080982e-05 0.0001570314 -1.2497394e-05 5.0708944e-05 -198.22668 0 165310 -198.22668 -198.22668 3.1883206e-05 -5.547915e-05 8.3530143e-05 6.7598626e-05 -198.22668 0 Loop time of 10.9205 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 = -198.225496999 -198.226681971 -198.226681971 Force two-norm initial, final = 0.40325 1.44913e-06 Force max component initial, final = 0.348986 3.04232e-07 Final line search alpha, max atom move = 1 3.04232e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.777 | 8.777 | 8.777 | 0.0 | 80.37 Neigh | 1.1569 | 1.1569 | 1.1569 | 0.0 | 10.59 Comm | 0.36297 | 0.36297 | 0.36297 | 0.0 | 3.32 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.20 Other | | 0.6018 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 Neighbor list builds = 238 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165310 -198.25955 -198.25955 -14.48944 -35.208059 64.175806 -72.436068 -198.25955 0 165400 -198.26009 -198.26009 -0.51220671 3.1302548 -1.761843 -2.9050318 -198.26009 0 165500 -198.26011 -198.26011 -1.0460891 -0.28853623 -1.4574815 -1.3922495 -198.26011 0 165600 -198.26011 -198.26011 0.096905194 -0.017053817 0.14561068 0.16215872 -198.26011 0 165700 -198.26011 -198.26011 -0.041516708 0.059790549 -0.050778105 -0.13356257 -198.26011 0 165800 -198.26011 -198.26011 0.014197089 0.011143351 0.012130652 0.019317265 -198.26011 0 165900 -198.26011 -198.26011 -0.0028952803 -0.0012363529 -0.012265663 0.0048161748 -198.26011 0 165933 -198.26011 -198.26011 -6.2311184e-05 -0.00033691721 0.00011393204 3.6051619e-05 -198.26011 0 Loop time of 10.9469 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.259549563 -198.26011486 -198.26011486 Force two-norm initial, final = 0.334121 2.288e-06 Force max component initial, final = 0.232386 1.08094e-06 Final line search alpha, max atom move = 1 1.08094e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4567 | 9.4567 | 9.4567 | 0.0 | 86.39 Neigh | 0.78572 | 0.78572 | 0.78572 | 0.0 | 7.18 Comm | 0.16281 | 0.16281 | 0.16281 | 0.0 | 1.49 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.5402 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23309 ave 23309 max 23309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23309 Ave neighs/atom = 200.94 Neighbor list builds = 155 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165933 -198.27627 -198.27627 -7.0711437 -55.118962 69.341959 -35.436428 -198.27627 0 166000 -198.27646 -198.27646 -0.37758185 -0.09882009 -0.18432343 -0.84960203 -198.27646 0 166100 -198.27646 -198.27646 -0.33770215 -0.32891986 -0.25897365 -0.42521294 -198.27646 0 166200 -198.27646 -198.27646 0.06475708 0.0045973652 0.059531996 0.13014188 -198.27646 0 166300 -198.27646 -198.27646 -0.064685476 -0.053389201 -0.077219083 -0.063448144 -198.27646 0 166400 -198.27646 -198.27646 -0.00043450673 -0.00083588488 -0.0007272082 0.00025957288 -198.27646 0 166500 -198.27646 -198.27646 -0.00032574815 -0.00016822692 -0.00084065224 3.1634718e-05 -198.27646 0 166600 -198.27646 -198.27646 -4.4679818e-05 9.9890948e-05 -0.00010540811 -0.0001285223 -198.27646 0 166691 -198.27646 -198.27646 3.4612929e-06 4.2381791e-06 4.5361936e-06 1.609506e-06 -198.27646 0 Loop time of 12.7496 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.276269749 -198.276461632 -198.276461632 Force two-norm initial, final = 0.307089 2.1206e-08 Force max component initial, final = 0.222439 1.45463e-08 Final line search alpha, max atom move = 1 1.45463e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.42 | 11.42 | 11.42 | 0.0 | 89.57 Neigh | 0.31368 | 0.31368 | 0.31368 | 0.0 | 2.46 Comm | 0.27835 | 0.27835 | 0.27835 | 0.0 | 2.18 Output | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.16 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.7156 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22848 ave 22848 max 22848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22848 Ave neighs/atom = 196.966 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 : 166691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166691 -198.27696 -198.27696 -0.11989876 -70.82973 71.864467 -1.3944325 -198.27696 0 166700 -198.27705 -198.27705 0.79558105 0.040799304 5.0789211 -2.7329773 -198.27705 0 166800 -198.27705 -198.27705 0.014286897 -0.07120189 0.32994916 -0.21588658 -198.27705 0 166900 -198.27705 -198.27705 -0.024853251 -0.25053692 0.12625997 0.049717197 -198.27705 0 167000 -198.27705 -198.27705 0.20988323 0.26659948 0.1686612 0.19438901 -198.27705 0 167100 -198.27705 -198.27705 -0.0079325642 -0.0047066655 -0.0099089558 -0.0091820713 -198.27705 0 167200 -198.27705 -198.27705 -5.5878244e-06 7.3430856e-05 -6.9553052e-05 -2.0641278e-05 -198.27705 0 167300 -198.27705 -198.27705 -6.37865e-06 -4.9006727e-06 -1.6910649e-05 2.6753722e-06 -198.27705 0 167400 -198.27705 -198.27705 2.2050509e-08 2.1213807e-08 1.2744725e-08 3.2192994e-08 -198.27705 0 167450 -198.27705 -198.27705 -7.57669e-09 -1.7537202e-08 -6.5119497e-09 1.3190814e-09 -198.27705 0 Loop time of 12.3421 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.276964838 -198.277048277 -198.277048277 Force two-norm initial, final = 0.323759 6.13923e-11 Force max component initial, final = 0.230521 5.62728e-11 Final line search alpha, max atom move = 1 5.62728e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 90.71 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 0.20 Comm | 0.24129 | 0.24129 | 0.24129 | 0.0 | 1.96 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.017746 | 0.017746 | 0.017746 | 0.0 | 0.14 Other | | 0.8624 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 167450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167450 -198.26161 -198.26161 6.6879014 -1.0059028 -12.848663 33.91827 -198.26161 0 167500 -198.26172 -198.26172 -0.2400572 -0.21918148 -0.30473047 -0.19625967 -198.26172 0 167600 -198.26172 -198.26172 0.088699353 -0.054028635 0.15101056 0.16911614 -198.26172 0 167700 -198.26172 -198.26172 0.0017121903 0.001792464 0.0024596512 0.00088445584 -198.26172 0 167800 -198.26172 -198.26172 0.00057141727 0.0010752872 -0.00044972691 0.0010886915 -198.26172 0 167824 -198.26172 -198.26172 -2.4453655e-07 -9.5225771e-06 7.2753476e-06 1.5136198e-06 -198.26172 0 Loop time of 6.32364 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261608345 -198.261723921 -198.261723921 Force two-norm initial, final = 0.118729 4.038e-07 Force max component initial, final = 0.1088 8.99853e-08 Final line search alpha, max atom move = 1 8.99853e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7999 | 5.7999 | 5.7999 | 0.0 | 91.72 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 2.51 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 1.80 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.01 Other | | 0.2499 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 167824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167824 -198.24653 -198.24653 0.62588128 -92.606288 67.400595 27.083337 -198.24653 0 167900 -198.24671 -198.24671 0.45171854 0.30741461 0.74811701 0.29962402 -198.24671 0 168000 -198.24672 -198.24672 -0.10175583 -0.18243187 0.15441794 -0.27725355 -198.24672 0 168100 -198.24672 -198.24672 0.024352735 0.087387433 -0.1531606 0.13883137 -198.24672 0 168200 -198.24672 -198.24672 -0.0010071407 0.00067477733 2.2784036e-05 -0.0037189836 -198.24672 0 168267 -198.24672 -198.24672 0.0044768054 0.0013198509 0.016493535 -0.0043829699 -198.24672 0 Loop time of 7.38167 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.246532603 -198.246715649 -198.246715649 Force two-norm initial, final = 0.37819 5.50801e-05 Force max component initial, final = 0.297067 5.28919e-05 Final line search alpha, max atom move = 1 5.28919e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7024 | 6.7024 | 6.7024 | 0.0 | 90.80 Neigh | 0.14541 | 0.14541 | 0.14541 | 0.0 | 1.97 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 1.43 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.01 Other | | 0.4272 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 168267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168267 -198.22333 -198.22333 10.204938 -93.283286 72.330951 51.56715 -198.22333 0 168300 -198.22367 -198.22367 0.79256901 0.44867895 0.86220854 1.0668195 -198.22367 0 168400 -198.2237 -198.2237 -0.32431307 -0.65823477 0.094332768 -0.4090372 -198.2237 0 168500 -198.2237 -198.2237 -0.07988327 -0.09515187 -0.30163595 0.15713801 -198.2237 0 168600 -198.2237 -198.2237 0.14638751 0.10459585 0.24735471 0.08721196 -198.2237 0 168700 -198.2237 -198.2237 0.0016147557 -0.018868498 0.015917243 0.0077955216 -198.2237 0 168800 -198.2237 -198.2237 -0.00019978469 -0.00028238029 -0.00023106416 -8.5909623e-05 -198.2237 0 168900 -198.2237 -198.2237 -3.4601461e-08 6.4245005e-07 -4.5697362e-07 -2.8928082e-07 -198.2237 0 169000 -198.2237 -198.2237 -7.0078711e-09 5.5448303e-07 3.646899e-07 -9.4019655e-07 -198.2237 0 169061 -198.2237 -198.2237 1.12028e-09 1.7401795e-09 -5.9619361e-09 7.5825966e-09 -198.2237 0 Loop time of 13.1571 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223334929 -198.223700594 -198.223700594 Force two-norm initial, final = 0.414757 4.56983e-11 Force max component initial, final = 0.29924 2.43217e-11 Final line search alpha, max atom move = 1 2.43217e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 91.02 Neigh | 0.22929 | 0.22929 | 0.22929 | 0.0 | 1.74 Comm | 0.21309 | 0.21309 | 0.21309 | 0.0 | 1.62 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.01 Other | | 0.737 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 169061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169061 -198.19598 -198.19598 18.236315 -78.732954 66.001584 67.440315 -198.19598 0 169100 -198.19641 -198.19641 0.61981503 -4.9722383 0.17097242 6.660711 -198.19641 0 169200 -198.19644 -198.19644 -0.01724961 0.3729902 1.1105145 -1.5352535 -198.19644 0 169300 -198.19645 -198.19645 -0.3969408 -0.59785978 -0.85640549 0.26344288 -198.19645 0 169400 -198.19645 -198.19645 -0.20318896 -0.21544504 -0.25385049 -0.14027136 -198.19645 0 169500 -198.19645 -198.19645 -0.010338923 -0.02340499 0.040900027 -0.048511805 -198.19645 0 169600 -198.19645 -198.19645 -0.0003594531 0.0013584316 -0.0043601608 0.0019233699 -198.19645 0 169700 -198.19645 -198.19645 0.023451356 0.013727309 0.031185282 0.025441477 -198.19645 0 169800 -198.19645 -198.19645 3.4921517e-06 3.7889134e-06 3.9532605e-05 -3.2845063e-05 -198.19645 0 169845 -198.19645 -198.19645 4.8285916e-08 -2.336847e-07 7.9409594e-08 2.9913286e-07 -198.19645 0 Loop time of 13.5272 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.195981594 -198.196447745 -198.196447745 Force two-norm initial, final = 0.39658 1.73706e-08 Force max component initial, final = 0.25258 3.29314e-09 Final line search alpha, max atom move = 0.5 1.64657e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 86.39 Neigh | 0.87528 | 0.87528 | 0.87528 | 0.0 | 6.47 Comm | 0.26403 | 0.26403 | 0.26403 | 0.0 | 1.95 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.6995 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 Neighbor list builds = 153 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 : 169845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169845 -198.16787 -198.16787 15.855074 -66.810504 50.595966 63.779759 -198.16787 0 169900 -198.16827 -198.16827 3.196128 2.2289889 2.1017977 5.2575975 -198.16827 0 170000 -198.16828 -198.16828 -0.76960731 -0.61551251 -0.87684031 -0.81646911 -198.16828 0 170100 -198.16829 -198.16829 -0.071740646 -0.22810472 -0.11274451 0.12562729 -198.16829 0 170200 -198.16829 -198.16829 -0.091324617 -0.12799834 -0.10409578 -0.041879732 -198.16829 0 170300 -198.16829 -198.16829 0.019498676 0.00066086446 0.035249577 0.022585586 -198.16829 0 170380 -198.16829 -198.16829 0.00094678166 0.00045286656 -0.00072995803 0.0031174365 -198.16829 0 Loop time of 9.10322 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167867078 -198.1682854 -198.1682854 Force two-norm initial, final = 0.34062 1.04091e-05 Force max component initial, final = 0.214356 1.00012e-05 Final line search alpha, max atom move = 1 1.00012e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2381 | 8.2381 | 8.2381 | 0.0 | 90.50 Neigh | 0.39978 | 0.39978 | 0.39978 | 0.0 | 4.39 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 1.20 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.01 Other | | 0.3552 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 170380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170380 -198.14255 -198.14255 20.701682 -43.966944 41.647001 64.424988 -198.14255 0 170400 -198.14285 -198.14285 2.5839332 0.13483944 -1.7502798 9.3672399 -198.14285 0 170500 -198.14291 -198.14291 -0.55803726 0.095933638 -0.47314466 -1.2969008 -198.14291 0 170600 -198.14291 -198.14291 0.013191785 -0.2972839 0.32882839 0.0080308631 -198.14291 0 170700 -198.14291 -198.14291 0.033175708 0.046920803 0.022363882 0.03024244 -198.14291 0 170800 -198.14291 -198.14291 0.0066834268 0.0049754034 0.0068390375 0.0082358395 -198.14291 0 170900 -198.14291 -198.14291 0.00036441921 0.00027226905 0.00032499772 0.00049599088 -198.14291 0 170959 -198.14291 -198.14291 1.4494867e-06 1.2097767e-06 4.2325249e-06 -1.0938414e-06 -198.14291 0 Loop time of 9.982 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14254511 -198.142910078 -198.142910078 Force two-norm initial, final = 0.286502 2.14445e-08 Force max component initial, final = 0.206723 1.35809e-08 Final line search alpha, max atom move = 1 1.35809e-08 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7905 | 8.7905 | 8.7905 | 0.0 | 88.06 Neigh | 0.54347 | 0.54347 | 0.54347 | 0.0 | 5.44 Comm | 0.16198 | 0.16198 | 0.16198 | 0.0 | 1.62 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.4847 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 112 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 : 170959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170959 -198.12296 -198.12296 11.974732 -44.133256 28.998633 51.05882 -198.12296 0 171000 -198.12318 -198.12318 0.1386766 -0.25943506 0.92527274 -0.24980787 -198.12318 0 171100 -198.12319 -198.12319 -0.019442149 -0.1564817 0.10589487 -0.0077396088 -198.12319 0 171200 -198.12319 -198.12319 0.1290102 0.13625708 0.089355781 0.16141775 -198.12319 0 171300 -198.12319 -198.12319 -0.060055342 -0.1674443 -0.078101456 0.065379732 -198.12319 0 171400 -198.12319 -198.12319 0.0061166354 0.0080489883 0.0062223892 0.0040785287 -198.12319 0 171500 -198.12319 -198.12319 9.0195038e-05 0.00010246249 -7.3227297e-05 0.00024134992 -198.12319 0 171513 -198.12319 -198.12319 6.0244061e-06 1.7011012e-05 3.2209509e-06 -2.158745e-06 -198.12319 0 Loop time of 9.29635 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12296277 -198.123190962 -198.123190962 Force two-norm initial, final = 0.237728 6.1376e-08 Force max component initial, final = 0.163855 5.46046e-08 Final line search alpha, max atom move = 1 5.46046e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4562 | 8.4562 | 8.4562 | 0.0 | 90.96 Neigh | 0.1892 | 0.1892 | 0.1892 | 0.0 | 2.04 Comm | 0.066695 | 0.066695 | 0.066695 | 0.0 | 0.72 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.5829 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 171513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171513 -198.11144 -198.11144 13.95974 -13.411257 18.699983 36.590493 -198.11144 0 171600 -198.11155 -198.11155 -3.0721244 -3.7722585 -2.8688814 -2.5752333 -198.11155 0 171700 -198.11155 -198.11155 -0.28199117 -0.19695113 -0.28943055 -0.35959183 -198.11155 0 171800 -198.11155 -198.11155 -0.20168735 -0.32380397 -0.25924904 -0.022009037 -198.11155 0 171900 -198.11155 -198.11155 0.01130707 -0.10747194 0.018772704 0.12262044 -198.11155 0 172000 -198.11155 -198.11155 0.00077703267 -0.00090819024 -0.0012462581 0.0044855464 -198.11155 0 172100 -198.11155 -198.11155 6.1358501e-06 5.9702973e-06 4.4417552e-06 7.9954977e-06 -198.11155 0 172200 -198.11155 -198.11155 6.2816206e-08 -6.6388892e-07 6.1170891e-07 2.4062863e-07 -198.11155 0 172300 -198.11155 -198.11155 2.6255295e-10 2.6396984e-09 -1.0296198e-09 -8.2241981e-10 -198.11155 0 172312 -198.11155 -198.11155 -8.7605878e-09 1.0428245e-08 -1.9166835e-08 -1.7543173e-08 -198.11155 0 Loop time of 13.1362 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.11144192 -198.111552812 -198.111552812 Force two-norm initial, final = 0.140364 9.65353e-11 Force max component initial, final = 0.117433 6.15162e-11 Final line search alpha, max atom move = 1 6.15162e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 91.17 Neigh | 0.1762 | 0.1762 | 0.1762 | 0.0 | 1.34 Comm | 0.22393 | 0.22393 | 0.22393 | 0.0 | 1.70 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.01 Other | | 0.7585 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 172312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172312 -198.10752 -198.10752 -4.4399709 -22.771676 3.8189588 5.6328045 -198.10752 0 172400 -198.10753 -198.10753 0.13022118 0.15332284 -0.074955369 0.31229607 -198.10753 0 172500 -198.10753 -198.10753 0.132134 0.17598009 0.1097664 0.11065551 -198.10753 0 172600 -198.10753 -198.10753 0.060680283 0.024972551 0.056920302 0.100148 -198.10753 0 172700 -198.10753 -198.10753 -0.062401584 -0.058185031 -0.065095441 -0.06392428 -198.10753 0 172800 -198.10753 -198.10753 -6.3849274e-06 -6.1848276e-05 5.6152194e-05 -1.34587e-05 -198.10753 0 172900 -198.10753 -198.10753 -4.0277513e-07 -7.2717413e-06 3.2551155e-06 2.8083004e-06 -198.10753 0 173000 -198.10753 -198.10753 -1.4137674e-08 -3.629193e-08 -1.6414258e-07 1.5802149e-07 -198.10753 0 173046 -198.10753 -198.10753 -3.7601177e-09 -3.2685914e-08 1.5739567e-08 5.665993e-09 -198.10753 0 Loop time of 11.9821 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107522598 -198.107531444 -198.107531444 Force two-norm initial, final = 0.0765637 3.03098e-10 Force max component initial, final = 0.0730896 1.04917e-10 Final line search alpha, max atom move = 1 1.04917e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.088 | 11.088 | 11.088 | 0.0 | 92.54 Neigh | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Comm | 0.23196 | 0.23196 | 0.23196 | 0.0 | 1.94 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.6591 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 173046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173046 -198.11156 -198.11156 1.1211507 2.8485386 -7.3969402 7.9118537 -198.11156 0 173100 -198.11157 -198.11157 0.1685007 0.16409935 0.15773014 0.18367261 -198.11157 0 173200 -198.11157 -198.11157 -0.14908022 -0.24177657 -0.12183249 -0.083631614 -198.11157 0 173300 -198.11157 -198.11157 -0.13419021 -0.057308033 -0.23544052 -0.10982208 -198.11157 0 173400 -198.11157 -198.11157 -0.00098821079 0.0049265595 0.01283066 -0.020721852 -198.11157 0 173500 -198.11157 -198.11157 0.014444855 0.0048679687 0.022111218 0.016355379 -198.11157 0 173600 -198.11157 -198.11157 -0.0016135207 0.011875833 -0.016957773 0.00024137839 -198.11157 0 173700 -198.11157 -198.11157 -4.8140431e-06 -3.8641395e-05 4.3713534e-05 -1.9514268e-05 -198.11157 0 173800 -198.11157 -198.11157 -2.1903077e-05 -2.1882194e-05 -2.1343819e-05 -2.2483217e-05 -198.11157 0 173900 -198.11157 -198.11157 2.8339442e-10 -3.8139147e-08 -2.0631449e-08 5.9620779e-08 -198.11157 0 174000 -198.11157 -198.11157 -5.2354038e-10 -5.8547008e-10 -5.4747928e-10 -4.3767177e-10 -198.11157 0 174007 -198.11157 -198.11157 -1.8280243e-09 -7.3038937e-11 -4.6009611e-09 -8.1007285e-10 -198.11157 0 Loop time of 15.7007 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.111559934 -198.111568591 -198.111568591 Force two-norm initial, final = 0.0365118 1.50417e-11 Force max component initial, final = 0.0253938 1.47678e-11 Final line search alpha, max atom move = 1 1.47678e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.329 | 14.329 | 14.329 | 0.0 | 91.26 Neigh | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.16 Comm | 0.32068 | 0.32068 | 0.32068 | 0.0 | 2.04 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.01 Other | | 1.024 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 174007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174007 -198.12312 -198.12312 -5.0915691 14.94194 -19.791843 -10.424804 -198.12312 0 174100 -198.12318 -198.12318 0.34526485 0.92194532 0.61096012 -0.49711089 -198.12318 0 174200 -198.12319 -198.12319 -0.3004322 0.67685653 0.1647714 -1.7429245 -198.12319 0 174300 -198.12319 -198.12319 0.38629814 0.8696306 0.77327307 -0.48400924 -198.12319 0 174400 -198.12319 -198.12319 -0.027971483 -0.10795298 0.071647369 -0.047608842 -198.12319 0 174500 -198.12319 -198.12319 -0.10114297 -0.06712699 -0.039156805 -0.19714512 -198.12319 0 174600 -198.12319 -198.12319 -0.025468863 -0.0053069525 -0.033162842 -0.037936793 -198.12319 0 174700 -198.12319 -198.12319 -0.030440684 0.010248122 -0.058450192 -0.04311998 -198.12319 0 174800 -198.12319 -198.12319 -0.0028303103 -0.0068974449 -0.00055713213 -0.001036354 -198.12319 0 174809 -198.12319 -198.12319 -0.0080361474 -0.011131363 -0.0082920718 -0.0046850071 -198.12319 0 Loop time of 13.2541 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 = -198.123122396 -198.123187488 -198.123187488 Force two-norm initial, final = 0.0882546 5.38394e-05 Force max component initial, final = 0.0635241 3.5724e-05 Final line search alpha, max atom move = 1 3.5724e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.128 | 12.128 | 12.128 | 0.0 | 91.51 Neigh | 0.20367 | 0.20367 | 0.20367 | 0.0 | 1.54 Comm | 0.21682 | 0.21682 | 0.21682 | 0.0 | 1.64 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.01 Other | | 0.7033 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 174809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174809 -198.14283 -198.14283 -6.1144761 51.480332 -28.785215 -41.038545 -198.14283 0 174900 -198.14301 -198.14301 0.23786562 1.0416847 -0.029024731 -0.29906315 -198.14301 0 175000 -198.14301 -198.14301 0.051080346 0.020440817 0.048048291 0.084751929 -198.14301 0 175100 -198.14301 -198.14301 0.035875768 -0.19089405 0.084738242 0.21378311 -198.14301 0 175200 -198.14301 -198.14301 -0.002725336 -0.0044118488 -0.00096356793 -0.0028005913 -198.14301 0 175300 -198.14301 -198.14301 -1.5956047e-05 1.9936363e-05 -6.8404844e-05 6.0033873e-07 -198.14301 0 175400 -198.14301 -198.14301 -6.4696937e-07 -1.1133772e-06 -1.1464835e-06 3.1895261e-07 -198.14301 0 175500 -198.14301 -198.14301 -4.9691818e-09 -6.5251782e-09 -2.6320168e-09 -5.7503502e-09 -198.14301 0 175600 -198.14301 -198.14301 -4.4454266e-10 -1.8444654e-10 -3.0125027e-10 -8.4793116e-10 -198.14301 0 175637 -198.14301 -198.14301 1.5478006e-09 -2.7259347e-09 4.3254799e-09 3.0438566e-09 -198.14301 0 Loop time of 13.5411 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142828942 -198.143009623 -198.143009623 Force two-norm initial, final = 0.232287 1.94275e-11 Force max component initial, final = 0.165226 1.38838e-11 Final line search alpha, max atom move = 1 1.38838e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.418 | 12.418 | 12.418 | 0.0 | 91.71 Neigh | 0.097656 | 0.097656 | 0.097656 | 0.0 | 0.72 Comm | 0.3189 | 0.3189 | 0.3189 | 0.0 | 2.36 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.01 Other | | 0.7045 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 175637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175637 -198.16795 -198.16795 -5.430731 56.454938 -39.382059 -33.365073 -198.16795 0 175700 -198.16821 -198.16821 0.75993147 0.061269268 0.39976209 1.818763 -198.16821 0 175800 -198.16821 -198.16821 0.82610707 1.6111473 0.88104887 -0.01387499 -198.16821 0 175900 -198.16821 -198.16821 -0.50464075 -0.85474411 -1.2523737 0.59319561 -198.16821 0 176000 -198.16821 -198.16821 0.1047609 0.28570001 0.12068925 -0.092106558 -198.16821 0 176100 -198.16821 -198.16821 -0.10541694 -0.10139192 0.25257603 -0.46743492 -198.16821 0 176200 -198.16821 -198.16821 -0.0029229167 0.014491952 0.018719956 -0.041980658 -198.16821 0 176300 -198.16821 -198.16821 -0.00042970156 -0.072049142 0.0024749578 0.068285079 -198.16821 0 176400 -198.16821 -198.16821 -5.3285965e-05 -5.0924428e-05 -5.0590017e-05 -5.834345e-05 -198.16821 0 176477 -198.16821 -198.16821 -2.6034149e-09 -6.5007758e-11 -6.0264451e-09 -1.7187917e-09 -198.16821 0 Loop time of 13.7703 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.167954677 -198.168213832 -198.168213832 Force two-norm initial, final = 0.248061 5.02133e-10 Force max component initial, final = 0.181185 9.43741e-11 Final line search alpha, max atom move = 0.5 4.71871e-11 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.85 | 12.85 | 12.85 | 0.0 | 93.31 Neigh | 0.18401 | 0.18401 | 0.18401 | 0.0 | 1.34 Comm | 0.1817 | 0.1817 | 0.1817 | 0.0 | 1.32 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.01 Other | | 0.553 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 176477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176477 -198.19654 -198.19654 -25.200122 56.83618 -49.320432 -83.116114 -198.19654 0 176500 -198.19697 -198.19697 8.9269376 2.969715 11.329388 12.48171 -198.19697 0 176600 -198.19705 -198.19705 -2.280319 -3.0597079 -3.4484617 -0.33278748 -198.19705 0 176700 -198.19705 -198.19705 0.64648623 0.93285146 0.71578047 0.29082677 -198.19705 0 176800 -198.19706 -198.19706 -0.053211621 -0.031756022 -0.023650475 -0.10422836 -198.19706 0 176900 -198.19706 -198.19706 -0.023840292 -0.049786008 -0.036833652 0.015098784 -198.19706 0 177000 -198.19706 -198.19706 0.063595908 0.038491838 0.060184702 0.092111185 -198.19706 0 177100 -198.19706 -198.19706 0.00038419426 0.007446825 0.00097930155 -0.0072735438 -198.19706 0 177200 -198.19706 -198.19706 -0.0015090097 -0.0014642075 -0.0014065068 -0.0016563149 -198.19706 0 177286 -198.19706 -198.19706 5.7492166e-07 2.3554905e-06 2.4619619e-06 -3.0926873e-06 -198.19706 0 Loop time of 14.2119 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196539897 -198.197058878 -198.197058878 Force two-norm initial, final = 0.362388 3.425e-08 Force max component initial, final = 0.26674 9.92599e-09 Final line search alpha, max atom move = 1 9.92599e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 86.65 Neigh | 0.8651 | 0.8651 | 0.8651 | 0.0 | 6.09 Comm | 0.36293 | 0.36293 | 0.36293 | 0.0 | 2.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.03429 | 0.03429 | 0.03429 | 0.0 | 0.24 Other | | 0.6349 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177286 -198.22493 -198.22493 -12.671467 78.642059 -56.108215 -60.548244 -198.22493 0 177300 -198.22526 -198.22526 1.9517802 -1.3988564 -9.2606483 16.514845 -198.22526 0 177400 -198.22534 -198.22534 -2.5325825 -5.153549 -3.6539215 1.209723 -198.22534 0 177500 -198.22534 -198.22534 0.14128772 0.17380641 0.18176648 0.068290259 -198.22534 0 177600 -198.22534 -198.22534 -0.03137296 -0.029996478 -0.028030356 -0.036092045 -198.22534 0 177700 -198.22534 -198.22534 0.0047424122 0.0014351994 0.0066361012 0.0061559361 -198.22534 0 177765 -198.22534 -198.22534 6.6916125e-07 -1.1168791e-05 4.9002606e-05 -3.5826331e-05 -198.22534 0 Loop time of 8.12808 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.22492997 -198.225344375 -198.225344375 Force two-norm initial, final = 0.368091 2.04485e-07 Force max component initial, final = 0.252342 1.57263e-07 Final line search alpha, max atom move = 1 1.57263e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0751 | 7.0751 | 7.0751 | 0.0 | 87.05 Neigh | 0.35879 | 0.35879 | 0.35879 | 0.0 | 4.41 Comm | 0.24013 | 0.24013 | 0.24013 | 0.0 | 2.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.01 Other | | 0.4529 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 177765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177765 -198.24899 -198.24899 -10.531062 82.429261 -62.310805 -51.711644 -198.24899 0 177800 -198.2493 -198.2493 -1.6513369 -0.69719889 -3.928558 -0.3282539 -198.2493 0 177900 -198.24933 -198.24933 0.35190406 0.40957197 -0.11460316 0.76074336 -198.24933 0 178000 -198.24933 -198.24933 0.097620331 0.038536761 0.24979844 0.004525793 -198.24933 0 178100 -198.24933 -198.24933 -0.0067597377 -0.013558701 0.0026583364 -0.0093788484 -198.24933 0 178200 -198.24933 -198.24933 4.2807456e-05 -3.8396182e-05 0.00016279638 4.0221741e-06 -198.24933 0 178300 -198.24933 -198.24933 5.2473162e-08 1.7588492e-07 -7.2360449e-08 5.3895014e-08 -198.24933 0 178400 -198.24933 -198.24933 6.6374762e-09 -1.9436295e-08 3.5225611e-08 4.1231121e-09 -198.24933 0 178456 -198.24933 -198.24933 5.2434866e-09 2.756287e-08 -1.1201627e-08 -6.3078269e-10 -198.24933 0 Loop time of 11.6601 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248990762 -198.249329712 -198.249329712 Force two-norm initial, final = 0.3724 1.00786e-10 Force max component initial, final = 0.264473 8.83964e-11 Final line search alpha, max atom move = 1 8.83964e-11 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 88.06 Neigh | 0.43392 | 0.43392 | 0.43392 | 0.0 | 3.72 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 1.66 Output | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.18 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.7427 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 178456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178456 -198.26492 -198.26492 -6.7778958 80.460465 -66.358452 -34.4357 -198.26492 0 178500 -198.26511 -198.26511 0.37738652 0.7595113 0.19695081 0.17569744 -198.26511 0 178600 -198.26512 -198.26512 0.36159471 0.42788187 0.71642297 -0.059520724 -198.26512 0 178700 -198.26512 -198.26512 0.14665555 -0.028919259 0.17591003 0.2929759 -198.26512 0 178800 -198.26512 -198.26512 -0.031009507 -0.20138815 -0.095268523 0.20362815 -198.26512 0 178900 -198.26512 -198.26512 0.0035733765 0.005415591 0.0037978117 0.0015067266 -198.26512 0 179000 -198.26512 -198.26512 -1.9579565e-05 -1.6033592e-05 -2.7824994e-05 -1.4880107e-05 -198.26512 0 179100 -198.26512 -198.26512 3.3875345e-07 -6.8492657e-07 7.1086751e-07 9.903194e-07 -198.26512 0 179200 -198.26512 -198.26512 -2.2038664e-08 3.902793e-09 -6.8201337e-10 -6.9336771e-08 -198.26512 0 179300 -198.26512 -198.26512 -7.2353357e-09 -2.939757e-09 -5.6228472e-09 -1.3143403e-08 -198.26512 0 179378 -198.26512 -198.26512 1.9072117e-09 3.9166729e-09 1.0414193e-09 7.6354301e-10 -198.26512 0 Loop time of 15.3366 on 1 procs for 922 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 = -198.264919638 -198.265121952 -198.265121952 Force two-norm initial, final = 0.353188 1.40567e-11 Force max component initial, final = 0.258139 1.25606e-11 Final line search alpha, max atom move = 1 1.25606e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.088 | 14.088 | 14.088 | 0.0 | 91.86 Neigh | 0.21612 | 0.21612 | 0.21612 | 0.0 | 1.41 Comm | 0.27242 | 0.27242 | 0.27242 | 0.0 | 1.78 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 0.7578 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179378 -198.26886 -198.26886 -1.4501903 72.378046 -67.89203 -8.8365872 -198.26886 0 179400 -198.26895 -198.26895 0.059267802 0.36077552 -0.21898675 0.036014628 -198.26895 0 179500 -198.26895 -198.26895 -0.022437909 -0.032934831 -0.039307585 0.0049286879 -198.26895 0 179600 -198.26895 -198.26895 -0.0028152826 -0.011617595 -0.0039834093 0.0071551571 -198.26895 0 179700 -198.26895 -198.26895 -0.0013350535 -0.00098911637 -0.0015513126 -0.0014647316 -198.26895 0 179753 -198.26895 -198.26895 0.00011013708 0.00012344235 0.00011901813 8.7950746e-05 -198.26895 0 Loop time of 6.52216 on 1 procs for 375 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 = -198.268863264 -198.268951898 -198.268951898 Force two-norm initial, final = 0.319738 6.2477e-07 Force max component initial, final = 0.232199 3.95885e-07 Final line search alpha, max atom move = 1 3.95885e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9549 | 5.9549 | 5.9549 | 0.0 | 91.30 Neigh | 0.093101 | 0.093101 | 0.093101 | 0.0 | 1.43 Comm | 0.097492 | 0.097492 | 0.097492 | 0.0 | 1.49 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.01 Other | | 0.3758 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 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 : 179753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179753 -198.25765 -198.25765 5.1923793 58.434695 -66.728324 23.870768 -198.25765 0 179800 -198.25777 -198.25777 0.23694548 0.40698949 0.68853241 -0.38468545 -198.25777 0 179900 -198.25777 -198.25777 1.4005346 1.2609645 1.7273709 1.2132684 -198.25777 0 180000 -198.25777 -198.25777 0.0070384869 -0.025161941 -0.33593591 0.38221331 -198.25777 0 180100 -198.25777 -198.25777 -0.11933745 -0.018999686 -0.11178131 -0.22723134 -198.25777 0 180200 -198.25777 -198.25777 0.040657077 0.080527126 0.044849243 -0.0034051381 -198.25777 0 180300 -198.25777 -198.25777 0.029735191 0.036346263 0.044486905 0.0083724042 -198.25777 0 180400 -198.25777 -198.25777 0.0063430642 0.012103062 0.0036978147 0.0032283158 -198.25777 0 180495 -198.25777 -198.25777 -0.00047300073 -0.00056171064 -0.00046740907 -0.00038988249 -198.25777 0 Loop time of 12.9898 on 1 procs for 742 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 = -198.257652375 -198.257772999 -198.257772999 Force two-norm initial, final = 0.295198 6.21145e-06 Force max component initial, final = 0.214072 1.80161e-06 Final line search alpha, max atom move = 1 1.80161e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.888 | 11.888 | 11.888 | 0.0 | 91.52 Neigh | 0.17274 | 0.17274 | 0.17274 | 0.0 | 1.33 Comm | 0.19731 | 0.19731 | 0.19731 | 0.0 | 1.52 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.7299 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23318 ave 23318 max 23318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23318 Ave neighs/atom = 201.017 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180495 -198.22947 -198.22947 12.648116 39.669335 -62.967123 61.242136 -198.22947 0 180500 -198.22973 -198.22973 3.8289816 15.2236 8.5815313 -12.318186 -198.22973 0 180600 -198.22987 -198.22987 -0.87911641 -0.60075076 -1.3458332 -0.69076526 -198.22987 0 180700 -198.22987 -198.22987 0.023860507 -0.15235159 0.05066821 0.1732649 -198.22987 0 180800 -198.22987 -198.22987 -0.13206723 -0.59720726 -0.0035340992 0.20453968 -198.22987 0 180900 -198.22987 -198.22987 0.027963179 0.046914187 0.0098328303 0.02714252 -198.22987 0 181000 -198.22987 -198.22987 3.2954611e-05 -0.00075378443 0.00300716 -0.0021545117 -198.22987 0 181100 -198.22987 -198.22987 -6.6365468e-07 0.00020585499 -0.00030531989 9.747393e-05 -198.22987 0 181200 -198.22987 -198.22987 -5.4739726e-09 7.4397452e-10 -6.7340001e-09 -1.0431892e-08 -198.22987 0 181300 -198.22987 -198.22987 -2.1041143e-08 -2.3269574e-08 -3.2976682e-08 -6.8771717e-09 -198.22987 0 181400 -198.22987 -198.22987 -2.5985838e-09 -7.9318695e-10 -4.5861666e-09 -2.4163977e-09 -198.22987 0 181429 -198.22987 -198.22987 -4.7673388e-10 -1.7124119e-10 -6.2308197e-10 -6.3587847e-10 -198.22987 0 Loop time of 16.4232 on 1 procs for 934 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 = -198.229467236 -198.229871815 -198.229871815 Force two-norm initial, final = 0.312089 4.88427e-12 Force max component initial, final = 0.202012 2.03982e-12 Final line search alpha, max atom move = 1 2.03982e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.779 | 14.779 | 14.779 | 0.0 | 89.99 Neigh | 0.28434 | 0.28434 | 0.28434 | 0.0 | 1.73 Comm | 0.35988 | 0.35988 | 0.35988 | 0.0 | 2.19 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0024924 | 0.0024924 | 0.0024924 | 0.0 | 0.02 Other | | 0.9971 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23334 ave 23334 max 23334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23334 Ave neighs/atom = 201.155 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 : 181429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181429 -198.18431 -198.18431 20.231354 17.901062 -57.032679 99.825678 -198.18431 0 181500 -198.18523 -198.18523 -0.61171733 -1.0890305 -2.4260962 1.6799748 -198.18523 0 181600 -198.18527 -198.18527 2.3761781 1.1891994 1.8830445 4.0562903 -198.18527 0 181700 -198.18528 -198.18528 0.33245928 0.3340722 0.6653398 -0.0020341591 -198.18528 0 181800 -198.18528 -198.18528 0.18947045 -0.059337744 0.55796668 0.069782421 -198.18528 0 181900 -198.18528 -198.18528 -0.0089193179 0.0022511526 -0.01983787 -0.0091712361 -198.18528 0 182000 -198.18528 -198.18528 -0.018076879 -0.040620048 -0.022167452 0.0085568643 -198.18528 0 182100 -198.18528 -198.18528 0.014129161 0.0244392 -0.0014557411 0.019404024 -198.18528 0 182184 -198.18528 -198.18528 -4.1472531e-05 0.00035941269 -0.00010731191 -0.00037651837 -198.18528 0 Loop time of 14.1712 on 1 procs for 755 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 = -198.184310991 -198.185280238 -198.185280238 Force two-norm initial, final = 0.379496 5.87131e-06 Force max component initial, final = 0.320287 1.42564e-06 Final line search alpha, max atom move = 1 1.42564e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.325 | 12.325 | 12.325 | 0.0 | 86.98 Neigh | 0.85516 | 0.85516 | 0.85516 | 0.0 | 6.03 Comm | 0.34721 | 0.34721 | 0.34721 | 0.0 | 2.45 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0015805 | 0.0015805 | 0.0015805 | 0.0 | 0.01 Other | | 0.6416 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 206 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182184 -198.12462 -198.12462 20.711729 -2.8384895 -50.063396 115.03707 -198.12462 0 182200 -198.126 -198.126 21.598285 31.356677 17.798096 15.640081 -198.126 0 182300 -198.12631 -198.12631 -1.8722723 1.9623384 -0.76264822 -6.8165071 -198.12631 0 182400 -198.12636 -198.12636 -3.1770497 -4.7952232 -6.4323408 1.6964148 -198.12636 0 182500 -198.12637 -198.12637 -0.3580227 -0.46243884 -0.2536065 -0.35802277 -198.12637 0 182600 -198.12637 -198.12637 -0.056595134 0.068103043 -0.19180614 -0.046082308 -198.12637 0 182700 -198.12637 -198.12637 -0.07368613 -0.13389357 -0.02550512 -0.061659697 -198.12637 0 182800 -198.12637 -198.12637 0.039996408 0.060801126 0.014487826 0.044700272 -198.12637 0 182900 -198.12637 -198.12637 0.084877559 0.15274432 0.023219696 0.078668657 -198.12637 0 183000 -198.12637 -198.12637 -0.0014533096 0.001932691 -0.004148343 -0.0021442767 -198.12637 0 183100 -198.12637 -198.12637 -1.8705794e-05 0.0001378607 -0.00020001153 6.0334439e-06 -198.12637 0 183200 -198.12637 -198.12637 1.2413183e-06 -7.2698271e-07 2.4104567e-06 2.0404809e-06 -198.12637 0 183300 -198.12637 -198.12637 -2.402106e-09 4.7028546e-09 -1.7399697e-08 5.4905248e-09 -198.12637 0 183356 -198.12637 -198.12637 1.292744e-09 1.250439e-09 1.4216895e-09 1.2061035e-09 -198.12637 0 Loop time of 21.8556 on 1 procs for 1172 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 = -198.124624279 -198.126371086 -198.126371086 Force two-norm initial, final = 0.412778 9.09578e-12 Force max component initial, final = 0.369145 4.56385e-12 Final line search alpha, max atom move = 1 4.56385e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 85.93 Neigh | 1.4637 | 1.4637 | 1.4637 | 0.0 | 6.70 Comm | 0.66325 | 0.66325 | 0.66325 | 0.0 | 3.03 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.10 Other | | 0.9247 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23472 ave 23472 max 23472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23472 Ave neighs/atom = 202.345 Neighbor list builds = 324 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183356 -198.05403 -198.05403 22.869636 -28.772594 -44.980367 142.36187 -198.05403 0 183400 -198.05608 -198.05608 5.5524244 -11.72984 6.8564324 21.530681 -198.05608 0 183500 -198.05627 -198.05627 -2.7974862 -0.20111238 -1.5383294 -6.6530168 -198.05627 0 183600 -198.05628 -198.05628 1.0232162 0.46760048 1.0808889 1.5211593 -198.05628 0 183700 -198.05628 -198.05628 0.05764229 0.022182154 0.32124958 -0.17050486 -198.05628 0 183800 -198.05628 -198.05628 0.029079463 0.076892578 -0.052518915 0.062864726 -198.05628 0 183900 -198.05628 -198.05628 0.063843669 0.082366064 0.10410332 0.0050616178 -198.05628 0 184000 -198.05628 -198.05628 0.00086249937 0.01095308 0.020013917 -0.028379499 -198.05628 0 184082 -198.05628 -198.05628 0.00016139512 -0.0027627651 -0.0002102021 0.0034571526 -198.05628 0 Loop time of 13.4396 on 1 procs for 726 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 = -198.054032197 -198.056284494 -198.056284494 Force two-norm initial, final = 0.500019 1.86526e-05 Force max component initial, final = 0.456938 1.10937e-05 Final line search alpha, max atom move = 1 1.10937e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.534 | 11.534 | 11.534 | 0.0 | 85.82 Neigh | 0.89983 | 0.89983 | 0.89983 | 0.0 | 6.70 Comm | 0.37211 | 0.37211 | 0.37211 | 0.0 | 2.77 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.16 Other | | 0.6116 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 176 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184082 -197.9762 -197.9762 41.528015 -28.835706 -30.203132 183.62288 -197.9762 0 184100 -197.97856 -197.97856 -34.969826 -32.74957 -1.2872176 -70.87269 -197.97856 0 184200 -197.9791 -197.9791 1.7130536 4.83958 3.6999668 -3.400386 -197.9791 0 184300 -197.97916 -197.97916 -0.83528697 -0.63072661 -0.67326241 -1.2018719 -197.97916 0 184400 -197.97916 -197.97916 0.027030286 0.021346326 0.0023652398 0.057379293 -197.97916 0 184500 -197.97916 -197.97916 -0.0019961806 0.030016493 0.01960111 -0.055606144 -197.97916 0 184600 -197.97916 -197.97916 0.0011078445 0.010745812 0.00088099192 -0.0083032699 -197.97916 0 184700 -197.97916 -197.97916 -0.00071265348 0.0021525821 -0.0018713561 -0.0024191865 -197.97916 0 184800 -197.97916 -197.97916 7.5581581e-06 -1.9397111e-05 6.0118223e-05 -1.8046638e-05 -197.97916 0 184854 -197.97916 -197.97916 -7.3749051e-09 -3.6633628e-08 2.2805228e-08 -8.2963147e-09 -197.97916 0 Loop time of 14.5307 on 1 procs for 772 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.976203676 -197.97916265 -197.97916265 Force two-norm initial, final = 0.617344 7.26995e-09 Force max component initial, final = 0.589507 1.76774e-09 Final line search alpha, max atom move = 0.5 8.83872e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 84.04 Neigh | 1.317 | 1.317 | 1.317 | 0.0 | 9.06 Comm | 0.35161 | 0.35161 | 0.35161 | 0.0 | 2.42 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.01 Other | | 0.6485 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 250 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184854 -197.89597 -197.89597 40.021425 -43.176845 -24.217139 187.45826 -197.89597 0 184900 -197.8991 -197.8991 7.0532129 5.7457353 7.1039636 8.3099398 -197.8991 0 185000 -197.89936 -197.89936 -5.7835528 -9.3994682 -6.6198965 -1.3312936 -197.89936 0 185100 -197.89942 -197.89942 3.3028163 1.125534 1.6451726 7.1377423 -197.89942 0 185200 -197.89943 -197.89943 0.46111031 1.5036745 1.5601052 -1.6804487 -197.89943 0 185300 -197.89944 -197.89944 0.099536396 0.44193315 0.07424192 -0.21756588 -197.89944 0 185400 -197.89944 -197.89944 -0.1006165 -0.13213047 -0.18172343 0.012004404 -197.89944 0 185500 -197.89944 -197.89944 -0.080222721 -0.092842011 -0.024262339 -0.12356381 -197.89944 0 185600 -197.89944 -197.89944 -0.059656913 0.092407592 0.025686083 -0.29706441 -197.89944 0 185700 -197.89944 -197.89944 0.0031098368 -0.0010663004 0.012105539 -0.0017097282 -197.89944 0 185800 -197.89944 -197.89944 0.0013077364 -0.0012134357 -0.011484221 0.016620865 -197.89944 0 185889 -197.89944 -197.89944 -2.7137222e-05 7.6437928e-05 -0.00042117932 0.00026332973 -197.89944 0 Loop time of 20.2114 on 1 procs for 1035 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 = -197.895972831 -197.899440467 -197.899440467 Force two-norm initial, final = 0.63592 2.39853e-06 Force max component initial, final = 0.601986 1.35303e-06 Final line search alpha, max atom move = 1 1.35303e-06 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.148 | 16.148 | 16.148 | 0.0 | 79.89 Neigh | 2.1911 | 2.1911 | 2.1911 | 0.0 | 10.84 Comm | 0.6641 | 0.6641 | 0.6641 | 0.0 | 3.29 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.01 Other | | 1.206 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 458 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185889 -197.81778 -197.81778 33.460105 -57.2744 -27.822987 185.4777 -197.81778 0 185900 -197.82015 -197.82015 -4.2212197 -9.934994 -2.3738938 -0.35477134 -197.82015 0 186000 -197.82091 -197.82091 6.1346316 1.7374179 4.911838 11.754639 -197.82091 0 186100 -197.82098 -197.82098 -1.2160687 -2.342429 -2.6399798 1.3342028 -197.82098 0 186200 -197.821 -197.821 -0.58577946 -0.97218146 -1.063114 0.27795712 -197.821 0 186300 -197.821 -197.821 1.3035336 1.6309297 1.1648134 1.1148577 -197.821 0 186400 -197.821 -197.821 -0.22947821 -0.30941858 -0.15950469 -0.21951136 -197.821 0 186500 -197.821 -197.821 0.0055198465 0.0041353056 0.002380433 0.010043801 -197.821 0 186600 -197.821 -197.821 9.038628e-06 -0.00024325034 -0.00035594891 0.00062631513 -197.821 0 186700 -197.821 -197.821 4.6304337e-06 -7.3095748e-07 1.0483759e-05 4.1384999e-06 -197.821 0 186800 -197.821 -197.821 -5.9297852e-08 -5.8049177e-08 -5.7051404e-08 -6.2792976e-08 -197.821 0 186900 -197.821 -197.821 1.9804929e-09 -6.5977288e-09 -1.1017443e-08 2.355665e-08 -197.821 0 186960 -197.821 -197.821 -5.9536306e-10 -7.5492681e-10 -4.4329458e-10 -5.8786778e-10 -197.821 0 Loop time of 20.7468 on 1 procs for 1071 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 = -197.817784653 -197.821004605 -197.821004605 Force two-norm initial, final = 0.642688 4.27963e-12 Force max component initial, final = 0.595846 2.42657e-12 Final line search alpha, max atom move = 1 2.42657e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.822 | 16.822 | 16.822 | 0.0 | 81.08 Neigh | 2.1497 | 2.1497 | 2.1497 | 0.0 | 10.36 Comm | 0.6347 | 0.6347 | 0.6347 | 0.0 | 3.06 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0025363 | 0.0025363 | 0.0025363 | 0.0 | 0.01 Other | | 1.137 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 450 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186960 -197.74409 -197.74409 31.573635 -59.303819 -22.812538 176.83726 -197.74409 0 187000 -197.74662 -197.74662 12.78392 -1.2710912 12.929778 26.693074 -197.74662 0 187100 -197.74683 -197.74683 -1.3925654 0.4707888 -0.9943892 -3.6540957 -197.74683 0 187200 -197.74686 -197.74686 0.93632244 1.0896881 1.1655797 0.55369956 -197.74686 0 187300 -197.74687 -197.74687 0.22394764 -0.44970944 0.74129397 0.3802584 -197.74687 0 187400 -197.74687 -197.74687 0.06328412 -0.00013752945 0.093714677 0.096275212 -197.74687 0 187500 -197.74687 -197.74687 0.00039264586 0.0072967601 -0.00078008796 -0.0053387346 -197.74687 0 187600 -197.74687 -197.74687 -0.00081180185 -0.00020154308 -0.0011924644 -0.0010413981 -197.74687 0 187633 -197.74687 -197.74687 0.00028737995 0.0005293846 0.00021076688 0.00012198836 -197.74687 0 Loop time of 13.5349 on 1 procs for 673 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744092817 -197.746868085 -197.746868085 Force two-norm initial, final = 0.615779 2.47757e-06 Force max component initial, final = 0.56828 1.70205e-06 Final line search alpha, max atom move = 1 1.70205e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 79.24 Neigh | 1.8574 | 1.8574 | 1.8574 | 0.0 | 13.72 Comm | 0.24 | 0.24 | 0.24 | 0.0 | 1.77 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.7109 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 381 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187633 -197.67643 -197.67643 29.136724 -64.439823 -5.9047643 157.75476 -197.67643 0 187700 -197.67855 -197.67855 -7.0076457 -6.4538158 -4.6430712 -9.92605 -197.67855 0 187800 -197.67864 -197.67864 -0.36934158 0.84734838 -3.2122025 1.2568294 -197.67864 0 187900 -197.67865 -197.67865 -0.46714185 -0.59692649 -1.2348092 0.43031017 -197.67865 0 188000 -197.67865 -197.67865 0.050097813 0.035331757 0.019663703 0.09529798 -197.67865 0 188100 -197.67865 -197.67865 0.077172947 0.090984934 -0.018538502 0.15907241 -197.67865 0 188200 -197.67865 -197.67865 0.010396051 0.078899529 0.01034754 -0.058058915 -197.67865 0 188300 -197.67865 -197.67865 -0.130717 -0.10115914 -0.17617268 -0.11481917 -197.67865 0 188400 -197.67865 -197.67865 0.00076874618 0.003744803 -0.00040918803 -0.0010293764 -197.67865 0 188414 -197.67865 -197.67865 0.0025346315 0.0025982543 0.0023203449 0.0026852953 -197.67865 0 Loop time of 14.3246 on 1 procs for 781 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 = -197.67642875 -197.678650089 -197.678650089 Force two-norm initial, final = 0.559044 1.9768e-05 Force max component initial, final = 0.507097 8.63057e-06 Final line search alpha, max atom move = 1 8.63057e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 85.91 Neigh | 1.0862 | 1.0862 | 1.0862 | 0.0 | 7.58 Comm | 0.34834 | 0.34834 | 0.34834 | 0.0 | 2.43 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 0.02 Other | | 0.5805 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 189 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 : 188414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188414 -197.61694 -197.61694 16.500668 -70.001614 -3.8199465 123.32356 -197.61694 0 188500 -197.61847 -197.61847 -0.32580863 1.241141 -0.090376196 -2.1281907 -197.61847 0 188600 -197.6185 -197.6185 0.041105594 1.5851044 0.017066581 -1.4788542 -197.6185 0 188700 -197.6185 -197.6185 -0.03774268 -0.12831414 -0.061432616 0.076518716 -197.6185 0 188800 -197.6185 -197.6185 -0.38541738 -0.29851158 -0.54645671 -0.31128386 -197.6185 0 188900 -197.6185 -197.6185 0.0075381466 -0.09521985 -0.0313527 0.14918699 -197.6185 0 189000 -197.6185 -197.6185 0.027992372 0.054404279 0.024370638 0.0052021992 -197.6185 0 189100 -197.6185 -197.6185 -0.0030561207 -0.0028888857 0.0010958469 -0.0073753233 -197.6185 0 189200 -197.6185 -197.6185 6.7720057e-07 1.2617409e-06 1.2449562e-06 -4.750953e-07 -197.6185 0 189300 -197.6185 -197.6185 -7.5863702e-09 -1.3881147e-08 -1.052402e-09 -7.8255614e-09 -197.6185 0 189400 -197.6185 -197.6185 4.779843e-09 -8.072745e-09 -7.9834938e-09 3.0395768e-08 -197.6185 0 189469 -197.6185 -197.6185 -1.0675275e-08 1.0500977e-08 -4.6572257e-08 4.0454537e-09 -197.6185 0 Loop time of 18.9777 on 1 procs for 1055 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 = -197.616943974 -197.6185044 -197.6185044 Force two-norm initial, final = 0.465898 1.55319e-10 Force max component initial, final = 0.396524 1.49755e-10 Final line search alpha, max atom move = 1 1.49755e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.739 | 16.739 | 16.739 | 0.0 | 88.20 Neigh | 0.72715 | 0.72715 | 0.72715 | 0.0 | 3.83 Comm | 0.4122 | 0.4122 | 0.4122 | 0.0 | 2.17 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0022335 | 0.0022335 | 0.0022335 | 0.0 | 0.01 Other | | 1.097 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189469 -197.56713 -197.56713 8.9726892 -71.190947 -7.3079469 105.41696 -197.56713 0 189500 -197.5681 -197.5681 -8.5168804 -5.7997233 -0.99432949 -18.756588 -197.5681 0 189600 -197.56816 -197.56816 -0.38784867 -0.072186199 -1.0634149 -0.027944892 -197.56816 0 189700 -197.56816 -197.56816 -0.0089043631 0.1124673 0.027762377 -0.16694276 -197.56816 0 189800 -197.56817 -197.56817 0.10561541 0.099630349 0.25506871 -0.037852823 -197.56817 0 189900 -197.56817 -197.56817 -0.00064172511 -0.10233628 -0.042682864 0.14309397 -197.56817 0 190000 -197.56817 -197.56817 -0.014916413 -0.026999548 -0.027620254 0.0098705633 -197.56817 0 190100 -197.56817 -197.56817 -0.024288702 -0.030335226 -0.026675516 -0.015855364 -197.56817 0 190200 -197.56817 -197.56817 -0.028876608 -0.017746756 0.0023915845 -0.071274652 -197.56817 0 190300 -197.56817 -197.56817 0.0043400226 -0.0058887884 0.0055712691 0.013337587 -197.56817 0 190400 -197.56817 -197.56817 -0.0084017767 -0.013821798 0.013215025 -0.024598557 -197.56817 0 190500 -197.56817 -197.56817 0.0010911674 -0.0027494824 0.00026798476 0.0057549997 -197.56817 0 190600 -197.56817 -197.56817 0.0055310953 0.0020053297 0.0032381112 0.011349845 -197.56817 0 190700 -197.56817 -197.56817 2.0355415e-05 -4.4256841e-05 0.00029878358 -0.0001934605 -197.56817 0 190717 -197.56817 -197.56817 -1.6977432e-06 -1.5407576e-05 -3.0548905e-05 4.0863252e-05 -197.56817 0 Loop time of 21.875 on 1 procs for 1248 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 = -197.567129987 -197.568165183 -197.568165183 Force two-norm initial, final = 0.417203 1.87117e-07 Force max component initial, final = 0.339005 1.3139e-07 Final line search alpha, max atom move = 1 1.3139e-07 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 90.25 Neigh | 0.32248 | 0.32248 | 0.32248 | 0.0 | 1.47 Comm | 0.33376 | 0.33376 | 0.33376 | 0.0 | 1.53 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.01 Other | | 1.474 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 190717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190717 -197.52904 -197.52904 9.2417064 -47.066296 -13.29448 88.085895 -197.52904 0 190800 -197.52968 -197.52968 -3.9621275 -1.5059508 -8.2084816 -2.17195 -197.52968 0 190900 -197.52969 -197.52969 0.7306971 1.0333205 1.0379882 0.12078265 -197.52969 0 191000 -197.5297 -197.5297 0.041946193 0.0046956245 0.033885279 0.087257675 -197.5297 0 191100 -197.5297 -197.5297 -0.014364504 0.0086192594 -0.056790197 0.0050774239 -197.5297 0 191200 -197.5297 -197.5297 -0.0018803874 -0.0015184269 -0.012948163 0.0088254274 -197.5297 0 191300 -197.5297 -197.5297 -0.0007589413 -0.00066949681 -0.0034082936 0.0018009665 -197.5297 0 191400 -197.5297 -197.5297 -2.2162973e-05 -2.0883762e-05 -0.00016201155 0.0001164064 -197.5297 0 191500 -197.5297 -197.5297 4.648501e-05 6.2674773e-05 1.8609858e-05 5.8170399e-05 -197.5297 0 191600 -197.5297 -197.5297 3.0686491e-07 7.298694e-07 -3.9441401e-08 2.3016674e-07 -197.5297 0 191700 -197.5297 -197.5297 2.9465933e-08 1.9162347e-08 5.9974304e-08 9.2611477e-09 -197.5297 0 191762 -197.5297 -197.5297 1.0560018e-08 2.373841e-08 6.9948859e-09 9.4675872e-10 -197.5297 0 Loop time of 18.4043 on 1 procs for 1045 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 = -197.529043156 -197.529695329 -197.529695329 Force two-norm initial, final = 0.329735 7.98207e-11 Force max component initial, final = 0.283304 7.63653e-11 Final line search alpha, max atom move = 1 7.63653e-11 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 90.14 Neigh | 0.50011 | 0.50011 | 0.50011 | 0.0 | 2.72 Comm | 0.25202 | 0.25202 | 0.25202 | 0.0 | 1.37 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 1.06 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 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 : 191762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191762 -197.50335 -197.50335 24.324521 -10.221814 8.1885037 75.006874 -197.50335 0 191800 -197.50373 -197.50373 -0.27456944 0.060427245 0.057745892 -0.94188145 -197.50373 0 191900 -197.50375 -197.50375 -0.78494272 -1.1155027 -1.1400348 -0.099290687 -197.50375 0 192000 -197.50375 -197.50375 0.038339824 -0.046009309 -0.072733695 0.23376248 -197.50375 0 192100 -197.50375 -197.50375 -0.11150523 -0.08403866 -0.02767929 -0.22279774 -197.50375 0 192200 -197.50375 -197.50375 0.031211915 -0.0064624873 0.11163341 -0.011535178 -197.50375 0 192300 -197.50375 -197.50375 0.0048998429 0.0026838259 0.0036347621 0.0083809408 -197.50375 0 192313 -197.50375 -197.50375 -0.00080622596 -0.0014124396 -0.0017666894 0.00076045113 -197.50375 0 Loop time of 9.7486 on 1 procs for 551 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 = -197.503348832 -197.503748895 -197.503748895 Force two-norm initial, final = 0.249012 1.18232e-05 Force max component initial, final = 0.241261 5.6833e-06 Final line search alpha, max atom move = 1 5.6833e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0223 | 9.0223 | 9.0223 | 0.0 | 92.55 Neigh | 0.22735 | 0.22735 | 0.22735 | 0.0 | 2.33 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 1.33 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.01 Other | | 0.3679 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 192313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192313 -197.48983 -197.48983 6.6645434 -20.617179 -0.35597355 40.966783 -197.48983 0 192400 -197.48997 -197.48997 -2.3565831 -4.0076486 -0.68819209 -2.3739087 -197.48997 0 192500 -197.48998 -197.48998 0.068879167 -0.16393661 1.3742316 -1.0036575 -197.48998 0 192600 -197.48998 -197.48998 -0.15201246 -0.44967364 -0.13227717 0.12591343 -197.48998 0 192700 -197.48998 -197.48998 -0.0013008417 -0.012001164 0.021109372 -0.013010733 -197.48998 0 192800 -197.48998 -197.48998 -0.016942763 -0.0120497 -0.018912615 -0.019865973 -197.48998 0 192830 -197.48998 -197.48998 -0.00082011403 -0.0068872615 0.0083955163 -0.0039685969 -197.48998 0 Loop time of 9.34753 on 1 procs for 517 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 = -197.489833736 -197.489980431 -197.489980431 Force two-norm initial, final = 0.149197 3.94824e-05 Force max component initial, final = 0.131794 2.70112e-05 Final line search alpha, max atom move = 1 2.70112e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2735 | 8.2735 | 8.2735 | 0.0 | 88.51 Neigh | 0.41303 | 0.41303 | 0.41303 | 0.0 | 4.42 Comm | 0.22976 | 0.22976 | 0.22976 | 0.0 | 2.46 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.4301 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 192830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192830 -197.48937 -197.48937 -2.7222445 -9.9101408 1.2810377 0.46236973 -197.48937 0 192900 -197.48938 -197.48938 0.18122942 -0.051127354 -0.017829897 0.61264552 -197.48938 0 193000 -197.48938 -197.48938 -0.044925715 0.17519342 0.079402676 -0.38937324 -197.48938 0 193100 -197.48938 -197.48938 0.066484735 0.090314234 0.10456464 0.0045753336 -197.48938 0 193200 -197.48938 -197.48938 -0.010230654 -0.02275013 -0.00015798037 -0.0077838529 -197.48938 0 193300 -197.48938 -197.48938 -8.5577746e-05 0.00016239377 0.00059719647 -0.0010163235 -197.48938 0 193400 -197.48938 -197.48938 -1.2717381e-06 -1.1253676e-06 -1.0764708e-06 -1.613376e-06 -197.48938 0 193416 -197.48938 -197.48938 6.8424792e-08 1.5591394e-06 -1.0674724e-06 -2.8639261e-07 -197.48938 0 Loop time of 10.0618 on 1 procs for 586 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.489374863 -197.489380905 -197.489380905 Force two-norm initial, final = 0.0326126 7.89516e-09 Force max component initial, final = 0.0318848 5.01645e-09 Final line search alpha, max atom move = 1 5.01645e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2479 | 9.2479 | 9.2479 | 0.0 | 91.91 Neigh | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.22 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 1.22 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.01 Other | | 0.6679 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 193416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193416 -197.50198 -197.50198 2.9582882 27.443188 -5.0500805 -13.518243 -197.50198 0 193500 -197.50207 -197.50207 0.49537985 0.45035832 0.24811004 0.78767118 -197.50207 0 193600 -197.50207 -197.50207 0.24036062 0.46909644 0.37957313 -0.1275877 -197.50207 0 193700 -197.50207 -197.50207 0.11758665 0.065789638 0.29163296 -0.0046626542 -197.50207 0 193800 -197.50207 -197.50207 0.0073549737 -0.0024896671 0.0074128473 0.017141741 -197.50207 0 193900 -197.50207 -197.50207 0.0001109384 -0.0013312216 -0.00052513197 0.0021891687 -197.50207 0 194000 -197.50207 -197.50207 1.7880208e-05 -0.0001417017 -0.00027938312 0.00047472544 -197.50207 0 194100 -197.50207 -197.50207 -1.8141524e-05 -4.867266e-05 -7.2969403e-05 6.7217491e-05 -197.50207 0 194200 -197.50207 -197.50207 4.2508267e-07 1.8209657e-07 1.9075973e-07 9.0239173e-07 -197.50207 0 194300 -197.50207 -197.50207 5.1147391e-10 -1.3683301e-09 1.6497605e-09 1.2529913e-09 -197.50207 0 194381 -197.50207 -197.50207 2.8105678e-10 6.9840031e-10 -1.9441951e-10 3.3918955e-10 -197.50207 0 Loop time of 16.9336 on 1 procs for 965 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 = -197.501975264 -197.502072967 -197.502072967 Force two-norm initial, final = 0.10174 3.87306e-12 Force max component initial, final = 0.0882939 2.2468e-12 Final line search alpha, max atom move = 1 2.2468e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 90.96 Neigh | 0.28061 | 0.28061 | 0.28061 | 0.0 | 1.66 Comm | 0.28085 | 0.28085 | 0.28085 | 0.0 | 1.66 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.01 Other | | 0.9668 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 194381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194381 -197.52679 -197.52679 -14.697209 22.524174 -3.5424577 -63.073343 -197.52679 0 194400 -197.52704 -197.52704 -5.3212252 -1.5028019 7.5471733 -22.008047 -197.52704 0 194500 -197.52709 -197.52709 -2.576557 -1.5667461 -4.5476679 -1.6152569 -197.52709 0 194600 -197.5271 -197.5271 0.63057832 0.32074497 0.69600675 0.87498325 -197.5271 0 194700 -197.5271 -197.5271 0.099958019 0.29326798 0.1257421 -0.11913603 -197.5271 0 194800 -197.5271 -197.5271 -0.042648042 -0.039341406 -0.058147288 -0.030455432 -197.5271 0 194900 -197.5271 -197.5271 -0.026352719 0.0017671432 -0.0067407788 -0.074084523 -197.5271 0 195000 -197.5271 -197.5271 -0.024295272 0.0096746117 -0.0064451599 -0.076115268 -197.5271 0 195100 -197.5271 -197.5271 -0.00082002054 -0.00087111738 -0.00071556083 -0.00087338342 -197.5271 0 195200 -197.5271 -197.5271 -1.0101158e-06 -1.8907068e-06 -1.1883732e-06 4.873236e-08 -197.5271 0 195300 -197.5271 -197.5271 -5.2319773e-09 -2.8230526e-09 -1.2124721e-09 -1.1660407e-08 -197.5271 0 195400 -197.5271 -197.5271 -1.413842e-09 4.5168223e-09 -1.0223358e-08 1.46501e-09 -197.5271 0 195500 -197.5271 -197.5271 2.3845763e-08 2.3953718e-08 1.8645343e-08 2.8938228e-08 -197.5271 0 195600 -197.5271 -197.5271 3.5223568e-10 -5.4993373e-11 1.6708097e-10 9.4461944e-10 -197.5271 0 195700 -197.5271 -197.5271 1.2724198e-09 1.5891832e-09 2.0330643e-09 1.9501192e-10 -197.5271 0 195704 -197.5271 -197.5271 -9.2809224e-10 2.0728199e-10 -1.057342e-09 -1.9342167e-09 -197.5271 0 Loop time of 23.2942 on 1 procs for 1323 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.526786606 -197.527097083 -197.527097083 Force two-norm initial, final = 0.219448 7.26329e-12 Force max component initial, final = 0.202929 6.2231e-12 Final line search alpha, max atom move = 1 6.2231e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.222 | 21.222 | 21.222 | 0.0 | 91.10 Neigh | 0.41983 | 0.41983 | 0.41983 | 0.0 | 1.80 Comm | 0.55977 | 0.55977 | 0.55977 | 0.0 | 2.40 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.089 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195704 -197.56367 -197.56367 -11.218899 47.945518 16.161925 -97.764141 -197.56367 0 195800 -197.56442 -197.56442 -6.8005902 -7.2704019 -10.147887 -2.983482 -197.56442 0 195900 -197.56444 -197.56444 -0.58103881 0.00035014809 -0.32102632 -1.4224403 -197.56444 0 196000 -197.56444 -197.56444 0.076106486 -0.019597828 -0.060273011 0.3081903 -197.56444 0 196100 -197.56445 -197.56445 0.17490346 0.22407995 0.19407801 0.10655243 -197.56445 0 196200 -197.56445 -197.56445 0.11164306 0.023035998 0.18498016 0.126913 -197.56445 0 196300 -197.56445 -197.56445 -0.039557199 -0.0085666511 -0.036281083 -0.073823862 -197.56445 0 196400 -197.56445 -197.56445 -0.00040868506 -0.0011363297 -0.0035743217 0.0034845962 -197.56445 0 196500 -197.56445 -197.56445 -1.0450275e-06 -3.8025916e-06 4.5779635e-06 -3.9104544e-06 -197.56445 0 196600 -197.56445 -197.56445 1.8563576e-09 -1.1145631e-11 4.0570039e-09 1.5232145e-09 -197.56445 0 196700 -197.56445 -197.56445 3.3809637e-09 4.7555748e-09 1.6374724e-09 3.7498438e-09 -197.56445 0 196726 -197.56445 -197.56445 1.6328101e-09 2.2238256e-09 2.2296342e-09 4.4497038e-10 -197.56445 0 Loop time of 18.5436 on 1 procs for 1022 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 = -197.563671904 -197.564445958 -197.564445958 Force two-norm initial, final = 0.358807 1.04122e-11 Force max component initial, final = 0.3145 7.17155e-12 Final line search alpha, max atom move = 1 7.17155e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.156 | 16.156 | 16.156 | 0.0 | 87.12 Neigh | 0.93795 | 0.93795 | 0.93795 | 0.0 | 5.06 Comm | 0.38668 | 0.38668 | 0.38668 | 0.0 | 2.09 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0021625 | 0.0021625 | 0.0021625 | 0.0 | 0.01 Other | | 1.061 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 174 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196726 -197.61187 -197.61187 -22.147608 50.842838 9.3053576 -126.59102 -197.61187 0 196800 -197.61303 -197.61303 1.4766046 2.9550921 -7.6748876 9.1496093 -197.61303 0 196900 -197.61306 -197.61306 1.1144228 1.259876 2.2925074 -0.20911495 -197.61306 0 197000 -197.61306 -197.61306 -0.0078939713 -0.097396497 0.66727912 -0.59356454 -197.61306 0 197100 -197.61306 -197.61306 -0.021856479 -0.02502864 -0.023693292 -0.016847506 -197.61306 0 197200 -197.61306 -197.61306 -0.019270367 -0.018443158 -0.032663235 -0.00670471 -197.61306 0 197300 -197.61306 -197.61306 -0.00018419448 -1.2636847e-06 -0.00044251414 -0.00010880561 -197.61306 0 197400 -197.61306 -197.61306 -8.008471e-06 -7.6972172e-05 1.2470509e-05 4.0476251e-05 -197.61306 0 197500 -197.61306 -197.61306 -1.0195069e-07 -1.0981391e-06 1.9858475e-06 -1.1935605e-06 -197.61306 0 197600 -197.61306 -197.61306 -2.8853172e-09 -2.3467973e-09 -3.6322523e-09 -2.6769019e-09 -197.61306 0 197613 -197.61306 -197.61306 1.4989765e-10 3.4150516e-10 8.4902647e-10 -7.4083868e-10 -197.61306 0 Loop time of 16.0849 on 1 procs for 887 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 = -197.611868877 -197.613061698 -197.613061698 Force two-norm initial, final = 0.446314 5.19994e-12 Force max component initial, final = 0.407166 2.73037e-12 Final line search alpha, max atom move = 1 2.73037e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.223 | 14.223 | 14.223 | 0.0 | 88.43 Neigh | 0.82284 | 0.82284 | 0.82284 | 0.0 | 5.12 Comm | 0.23654 | 0.23654 | 0.23654 | 0.0 | 1.47 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.042539 | 0.042539 | 0.042539 | 0.0 | 0.26 Other | | 0.7595 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197613 -197.66961 -197.66961 -19.950715 55.991603 18.920486 -134.76423 -197.66961 0 197700 -197.67113 -197.67113 2.9294447 1.9403066 1.5714532 5.2765745 -197.67113 0 197800 -197.67117 -197.67117 -0.53678667 -1.4695425 -1.7210119 1.5801944 -197.67117 0 197900 -197.67118 -197.67118 -0.76802009 -0.98980693 -0.54137365 -0.77287967 -197.67118 0 198000 -197.67118 -197.67118 0.065084388 0.099514184 0.059138569 0.03660041 -197.67118 0 198100 -197.67118 -197.67118 0.12613082 0.21329786 0.10501896 0.060075638 -197.67118 0 198200 -197.67118 -197.67118 -0.00017309789 -0.010466777 -0.019859538 0.029807021 -197.67118 0 198300 -197.67118 -197.67118 -0.028248963 -0.039220418 0.0082311463 -0.053757616 -197.67118 0 198400 -197.67118 -197.67118 -0.024015908 -0.054360311 -0.014902418 -0.0027849965 -197.67118 0 198500 -197.67118 -197.67118 -0.030357554 -0.03201789 -0.028548151 -0.03050662 -197.67118 0 198600 -197.67118 -197.67118 -0.016199751 0.015874071 -0.020874391 -0.043598932 -197.67118 0 198700 -197.67118 -197.67118 -0.0015284869 -0.0018341184 -0.0013509257 -0.0014004165 -197.67118 0 198800 -197.67118 -197.67118 -7.0845076e-06 -8.1837953e-05 7.2782157e-05 -1.2197726e-05 -197.67118 0 198900 -197.67118 -197.67118 -1.4953702e-07 -8.4292871e-08 -1.2742796e-07 -2.3689023e-07 -197.67118 0 199000 -197.67118 -197.67118 -1.0222617e-09 2.7074365e-10 -1.8712273e-09 -1.4663016e-09 -197.67118 0 199093 -197.67118 -197.67118 5.3397098e-10 1.3403348e-09 5.5501523e-10 -2.9343706e-10 -197.67118 0 Loop time of 26.3397 on 1 procs for 1480 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 = -197.669605876 -197.671179001 -197.671179001 Force two-norm initial, final = 0.481613 9.01561e-12 Force max component initial, final = 0.433366 4.30832e-12 Final line search alpha, max atom move = 1 4.30832e-12 Iterations, force evaluations = 1480 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.408 | 23.408 | 23.408 | 0.0 | 88.87 Neigh | 0.99016 | 0.99016 | 0.99016 | 0.0 | 3.76 Comm | 0.51141 | 0.51141 | 0.51141 | 0.0 | 1.94 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.023475 | 0.023475 | 0.023475 | 0.0 | 0.09 Other | | 1.406 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199093 -197.73532 -197.73532 -20.015512 62.84208 24.265123 -147.15374 -197.73532 0 199100 -197.73669 -197.73669 2.4333983 -6.0246573 10.10129 3.2235618 -197.73669 0 199200 -197.73732 -197.73732 0.010141913 -0.91967142 -4.0737858 5.0238829 -197.73732 0 199300 -197.73736 -197.73736 0.66877024 3.1322463 1.7735262 -2.8994618 -197.73736 0 199400 -197.73738 -197.73738 -1.2824764 -1.3034519 -1.5460781 -0.99789915 -197.73738 0 199500 -197.73738 -197.73738 0.096816631 0.0043503216 0.011370835 0.27472874 -197.73738 0 199600 -197.73738 -197.73738 0.082580244 0.059693995 0.088787606 0.099259131 -197.73738 0 199700 -197.73738 -197.73738 0.0028864271 0.014681217 -0.011027131 0.0050051954 -197.73738 0 199726 -197.73738 -197.73738 0.00087502057 0.002262533 -0.00026024596 0.0006227747 -197.73738 0 Loop time of 12.9513 on 1 procs for 633 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 = -197.735323164 -197.737383217 -197.737383217 Force two-norm initial, final = 0.530172 7.78176e-06 Force max component initial, final = 0.473097 7.27082e-06 Final line search alpha, max atom move = 1 7.27082e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.082 | 10.082 | 10.082 | 0.0 | 77.84 Neigh | 1.9667 | 1.9667 | 1.9667 | 0.0 | 15.19 Comm | 0.27216 | 0.27216 | 0.27216 | 0.0 | 2.10 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.17 Other | | 0.6088 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 384 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199726 -197.80719 -197.80719 -22.194761 69.473458 36.708801 -172.76654 -197.80719 0 199800 -197.80966 -197.80966 2.0317184 5.2934974 -4.9899835 5.7916414 -197.80966 0 199900 -197.80981 -197.80981 -3.032479 -1.2001418 -7.1688796 -0.72841571 -197.80981 0 200000 -197.80985 -197.80985 -1.0350341 1.1477981 -0.37955933 -3.8733412 -197.80985 0 200100 -197.80986 -197.80986 0.1981413 0.56193799 -0.26501802 0.29750394 -197.80986 0 200200 -197.80986 -197.80986 -0.62918134 -1.0513329 -0.74434459 -0.091866573 -197.80986 0 200300 -197.80986 -197.80986 -0.048439017 -0.25532016 -0.020569427 0.13057253 -197.80986 0 200400 -197.80986 -197.80986 0.057156268 0.08799397 -0.021433237 0.10490807 -197.80986 0 200500 -197.80987 -197.80987 -0.0054529763 0.00066696669 -0.013523502 -0.0035023942 -197.80987 0 200600 -197.80987 -197.80987 0.00030574073 0.00055445235 0.0048024848 -0.004439715 -197.80987 0 200700 -197.80987 -197.80987 0.0080819343 -0.00077827668 0.011337576 0.013686504 -197.80987 0 200800 -197.80987 -197.80987 1.6588924e-05 -0.00058639772 -0.00064860576 0.0012847702 -197.80987 0 200900 -197.80987 -197.80987 -1.0779309e-07 -1.120992e-07 -1.0171029e-07 -1.0956978e-07 -197.80987 0 201000 -197.80987 -197.80987 -6.1647454e-09 -8.4092665e-09 -8.6303688e-09 -1.4546009e-09 -197.80987 0 201100 -197.80987 -197.80987 2.819714e-09 1.4240848e-09 1.0819517e-09 5.9531056e-09 -197.80987 0 201156 -197.80987 -197.80987 9.0677273e-11 -1.0834427e-09 5.7002745e-10 7.854471e-10 -197.80987 0 Loop time of 26.7508 on 1 procs for 1430 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 = -197.807188884 -197.809865051 -197.809865051 Force two-norm initial, final = 0.620184 2.29755e-11 Force max component initial, final = 0.555321 5.77009e-12 Final line search alpha, max atom move = 1 5.77009e-12 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.051 | 23.051 | 23.051 | 0.0 | 86.17 Neigh | 1.7628 | 1.7628 | 1.7628 | 0.0 | 6.59 Comm | 0.65489 | 0.65489 | 0.65489 | 0.0 | 2.45 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.003094 | 0.003094 | 0.003094 | 0.0 | 0.01 Other | | 1.278 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 393 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201156 -197.88417 -197.88417 -30.215792 62.337816 26.613012 -179.59821 -197.88417 0 201200 -197.88688 -197.88688 -0.98305895 -19.4649 12.447736 4.0679873 -197.88688 0 201300 -197.88733 -197.88733 -6.8312954 -8.4270809 -8.319793 -3.7470123 -197.88733 0 201400 -197.88743 -197.88743 -2.4424686 -0.45313186 -0.068576116 -6.8056979 -197.88743 0 201500 -197.88749 -197.88749 -4.3165807 -2.7238693 -2.9125589 -7.3133138 -197.88749 0 201600 -197.88752 -197.88752 0.40793992 0.39250665 0.21162798 0.61968512 -197.88752 0 201700 -197.88752 -197.88752 0.041548324 0.065143722 0.2640511 -0.20454985 -197.88752 0 201800 -197.88752 -197.88752 -0.092337687 0.023334034 -0.062519855 -0.23782724 -197.88752 0 201900 -197.88752 -197.88752 -0.036075803 -0.055539705 -0.057856053 0.0051683476 -197.88752 0 202000 -197.88752 -197.88752 0.0041560088 0.0058893802 0.0010349743 0.0055436718 -197.88752 0 202100 -197.88752 -197.88752 -0.00028121497 -0.0034642208 0.0044786354 -0.0018580595 -197.88752 0 202200 -197.88752 -197.88752 -7.4705597e-05 -0.00039113077 1.516391e-05 0.00015185007 -197.88752 0 202300 -197.88752 -197.88752 1.6830792e-06 1.5994886e-05 6.6064421e-06 -1.755209e-05 -197.88752 0 202400 -197.88752 -197.88752 1.8999369e-08 -7.1594901e-10 3.9022523e-07 -3.3251118e-07 -197.88752 0 202500 -197.88752 -197.88752 -1.8550942e-11 -1.3016057e-09 2.1225995e-09 -8.7664654e-10 -197.88752 0 202565 -197.88752 -197.88752 1.4172381e-09 4.625617e-10 -1.4519976e-09 5.2411502e-09 -197.88752 0 Loop time of 26.9509 on 1 procs for 1409 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 = -197.884167729 -197.887518341 -197.887518341 Force two-norm initial, final = 0.628035 1.80068e-11 Force max component initial, final = 0.577135 1.6846e-11 Final line search alpha, max atom move = 1 1.6846e-11 Iterations, force evaluations = 1409 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.408 | 22.408 | 22.408 | 0.0 | 83.14 Neigh | 2.3874 | 2.3874 | 2.3874 | 0.0 | 8.86 Comm | 0.669 | 0.669 | 0.669 | 0.0 | 2.48 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.08 Modify | 0.020086 | 0.020086 | 0.020086 | 0.0 | 0.07 Other | | 1.445 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 538 Dangerous builds = 465 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202565 -197.96455 -197.96455 -37.647001 48.83313 22.685167 -184.4593 -197.96455 0 202600 -197.96733 -197.96733 -2.4599177 3.5885873 0.8481667 -11.816507 -197.96733 0 202700 -197.96768 -197.96768 -7.125674 -1.1571634 -10.753475 -9.4663835 -197.96768 0 202800 -197.96775 -197.96775 -1.5005836 -4.9482778 -2.3532724 2.7997993 -197.96775 0 202900 -197.96777 -197.96777 0.29028728 1.4620236 0.31658693 -0.90774868 -197.96777 0 203000 -197.96777 -197.96777 -0.15032103 -0.63994334 0.30033875 -0.1113585 -197.96777 0 203100 -197.96777 -197.96777 0.087418249 -0.054653322 0.060922955 0.25598512 -197.96777 0 203200 -197.96777 -197.96777 -0.049767305 0.12895829 -0.29336637 0.015106163 -197.96777 0 203300 -197.96777 -197.96777 -0.084170589 0.0093425557 -0.11038666 -0.15146766 -197.96777 0 203400 -197.96777 -197.96777 0.0092566136 0.0015558604 0.024249636 0.0019643444 -197.96777 0 203500 -197.96777 -197.96777 0.00041293887 -0.017119057 -0.033232633 0.051590507 -197.96777 0 203600 -197.96777 -197.96777 4.0243856e-06 3.3524235e-06 2.8767937e-06 5.8439395e-06 -197.96777 0 203683 -197.96777 -197.96777 -7.6423468e-09 1.1229133e-09 -1.7734799e-08 -6.3151546e-09 -197.96777 0 Loop time of 21.1361 on 1 procs for 1118 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 = -197.964551587 -197.967774463 -197.967774463 Force two-norm initial, final = 0.628982 2.06242e-09 Force max component initial, final = 0.592524 6.40499e-10 Final line search alpha, max atom move = 1 6.40499e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.502 | 17.502 | 17.502 | 0.0 | 82.81 Neigh | 1.9361 | 1.9361 | 1.9361 | 0.0 | 9.16 Comm | 0.53587 | 0.53587 | 0.53587 | 0.0 | 2.54 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0024014 | 0.0024014 | 0.0024014 | 0.0 | 0.01 Other | | 1.159 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 352 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203683 -198.04313 -198.04313 -39.886678 36.011131 28.530274 -184.20144 -198.04313 0 203700 -198.04541 -198.04541 -2.4649699 -23.439373 8.3980946 7.6463685 -198.04541 0 203800 -198.04602 -198.04602 -9.2624974 -10.053551 -9.572941 -8.1609997 -198.04602 0 203900 -198.04609 -198.04609 1.3453 2.0751465 2.5330395 -0.57228598 -198.04609 0 204000 -198.04611 -198.04611 -0.11185586 0.52205442 -1.1558148 0.29819277 -198.04611 0 204100 -198.04611 -198.04611 -0.24543147 -0.42120789 0.17159572 -0.48668224 -198.04611 0 204200 -198.04611 -198.04611 -0.10540261 -0.075138051 -0.19911815 -0.041951626 -198.04611 0 204300 -198.04611 -198.04611 -0.005045256 -0.0027642957 -0.0019666707 -0.010404802 -198.04611 0 204400 -198.04611 -198.04611 -0.0093960744 -0.036424591 -0.0055665095 0.013802878 -198.04611 0 204500 -198.04611 -198.04611 -9.8139522e-05 -0.0016056252 0.002560276 -0.0012490694 -198.04611 0 204600 -198.04611 -198.04611 -8.4020087e-07 4.9519385e-06 1.3639484e-05 -2.1112025e-05 -198.04611 0 204700 -198.04611 -198.04611 -7.7013257e-09 -7.9358521e-08 1.0342612e-07 -4.7171574e-08 -198.04611 0 204800 -198.04611 -198.04611 -5.0157722e-09 2.5289541e-08 -8.226343e-08 4.1926573e-08 -198.04611 0 204834 -198.04611 -198.04611 9.7741492e-09 1.6010393e-08 4.8586739e-09 8.4533803e-09 -198.04611 0 Loop time of 21.5708 on 1 procs for 1151 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 = -198.043128721 -198.046107624 -198.046107624 Force two-norm initial, final = 0.620681 6.09914e-11 Force max component initial, final = 0.591487 5.13857e-11 Final line search alpha, max atom move = 1 5.13857e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 84.23 Neigh | 1.603 | 1.603 | 1.603 | 0.0 | 7.43 Comm | 0.52578 | 0.52578 | 0.52578 | 0.0 | 2.44 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022828 | 0.022828 | 0.022828 | 0.0 | 0.11 Other | | 1.25 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 324 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204834 -198.1148 -198.1148 -36.611706 21.768139 33.068166 -164.67142 -198.1148 0 204900 -198.117 -198.117 2.4885387 7.9797851 7.449181 -7.9633501 -198.117 0 205000 -198.11716 -198.11716 -6.4601124 -5.7127822 -6.067356 -7.6001991 -198.11716 0 205100 -198.11724 -198.11724 -5.8765255 -6.7457181 -7.5002702 -3.3835881 -198.11724 0 205200 -198.11727 -198.11727 -0.27121365 -0.087268043 0.91353736 -1.6399103 -198.11727 0 205300 -198.11727 -198.11727 0.36770888 0.23290267 0.42368548 0.4465385 -198.11727 0 205400 -198.11727 -198.11727 0.27443814 0.31851137 0.11146666 0.39333639 -198.11727 0 205500 -198.11727 -198.11727 0.069251522 0.042815997 0.10733783 0.057600743 -198.11727 0 205600 -198.11727 -198.11727 -0.0021096902 -0.03467204 -0.023899214 0.052242183 -198.11727 0 205700 -198.11727 -198.11727 0.00017582786 1.1925644e-05 -3.3837769e-05 0.00054939571 -198.11727 0 205800 -198.11727 -198.11727 0.00010531917 0.00018920211 2.3002987e-05 0.00010375241 -198.11727 0 205900 -198.11727 -198.11727 2.4889938e-08 4.7344836e-08 4.5597158e-08 -1.8272179e-08 -198.11727 0 206000 -198.11727 -198.11727 -4.6315719e-09 -7.7544946e-09 1.3379426e-08 -1.9519647e-08 -198.11727 0 206100 -198.11727 -198.11727 -6.6344168e-10 -7.1603539e-10 5.1268654e-10 -1.7869762e-09 -198.11727 0 206113 -198.11727 -198.11727 1.0760502e-09 -8.9076823e-10 2.6547464e-09 1.4641725e-09 -198.11727 0 Loop time of 24.9279 on 1 procs for 1279 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 = -198.114800326 -198.117272851 -198.117272851 Force two-norm initial, final = 0.554032 1.13219e-11 Force max component initial, final = 0.528625 8.51946e-12 Final line search alpha, max atom move = 1 8.51946e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.395 | 20.395 | 20.395 | 0.0 | 81.81 Neigh | 2.7385 | 2.7385 | 2.7385 | 0.0 | 10.99 Comm | 0.64568 | 0.64568 | 0.64568 | 0.0 | 2.59 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0029273 | 0.0029273 | 0.0029273 | 0.0 | 0.01 Other | | 1.146 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 528 Dangerous builds = 433 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206113 -198.17567 -198.17567 -34.940641 -3.1850658 37.921777 -139.55863 -198.17567 0 206200 -198.17733 -198.17733 -3.65598 -5.6256616 -9.1966281 3.8543496 -198.17733 0 206300 -198.17743 -198.17743 1.8873326 4.3793165 4.8277874 -3.545106 -198.17743 0 206400 -198.17747 -198.17747 -3.7999383 -1.8746845 -2.2236314 -7.3014991 -198.17747 0 206500 -198.17748 -198.17748 -0.31577017 -0.28089104 -0.30529292 -0.36112657 -198.17748 0 206600 -198.17748 -198.17748 0.57815101 0.63793602 0.61047623 0.48604079 -198.17748 0 206700 -198.17748 -198.17748 -0.10692552 -0.09857115 -0.069412436 -0.15279299 -198.17748 0 206800 -198.17748 -198.17748 0.0020464118 0.0041158865 0.0033109454 -0.0012875964 -198.17748 0 206900 -198.17748 -198.17748 0.00010473939 0.0024834999 0.0011098131 -0.0032790948 -198.17748 0 207000 -198.17748 -198.17748 3.5414796e-06 1.3694351e-06 7.4503432e-06 1.8046606e-06 -198.17748 0 207003 -198.17748 -198.17748 5.2733548e-08 7.4734262e-07 -1.924452e-07 -3.9669678e-07 -198.17748 0 Loop time of 17.7554 on 1 procs for 890 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.175667445 -198.177480907 -198.177480907 Force two-norm initial, final = 0.473033 4.56968e-09 Force max component initial, final = 0.447897 2.39784e-09 Final line search alpha, max atom move = 0.5 1.19892e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 80.14 Neigh | 2.3082 | 2.3082 | 2.3082 | 0.0 | 13.00 Comm | 0.40595 | 0.40595 | 0.40595 | 0.0 | 2.29 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.022878 | 0.022878 | 0.022878 | 0.0 | 0.13 Other | | 0.7885 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23238 ave 23238 max 23238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23238 Ave neighs/atom = 200.328 Neighbor list builds = 454 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207003 -198.22241 -198.22241 -22.975418 -19.26992 51.045134 -100.70147 -198.22241 0 207100 -198.22339 -198.22339 1.6145411 3.5151238 3.3576063 -2.0291068 -198.22339 0 207200 -198.22342 -198.22342 -3.8922463 -4.0901901 -4.5607325 -3.0258163 -198.22342 0 207300 -198.22342 -198.22342 -0.031914047 0.51340948 -0.49800219 -0.11114943 -198.22342 0 207400 -198.22342 -198.22342 -0.0059635908 -0.065661359 0.084415984 -0.036645397 -198.22342 0 207500 -198.22342 -198.22342 0.0021503426 0.0023092547 0.0049443651 -0.00080259192 -198.22342 0 207600 -198.22342 -198.22342 -4.8882655e-05 -8.1995912e-05 -3.0020941e-05 -3.4631111e-05 -198.22342 0 207654 -198.22342 -198.22342 -3.6215025e-07 2.763393e-06 -2.0164802e-06 -1.8333636e-06 -198.22342 0 Loop time of 12.6064 on 1 procs for 651 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 = -198.222406466 -198.223421745 -198.223421745 Force two-norm initial, final = 0.373815 1.26145e-08 Force max component initial, final = 0.323116 8.8659e-09 Final line search alpha, max atom move = 1 8.8659e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 81.28 Neigh | 1.4645 | 1.4645 | 1.4645 | 0.0 | 11.62 Comm | 0.28764 | 0.28764 | 0.28764 | 0.0 | 2.28 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.01 Other | | 0.6061 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 Neighbor list builds = 266 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207654 -198.25215 -198.25215 -12.734262 -35.707143 60.700421 -63.196065 -198.25215 0 207700 -198.25254 -198.25254 1.2793332 4.5294083 -2.3854724 1.6940638 -198.25254 0 207800 -198.25258 -198.25258 0.32584832 2.5651466 4.3700884 -5.9576901 -198.25258 0 207900 -198.25259 -198.25259 0.028069556 -0.050319875 -0.44591787 0.58044642 -198.25259 0 208000 -198.25259 -198.25259 -0.031061435 -0.077261712 -0.067304688 0.051382094 -198.25259 0 208100 -198.25259 -198.25259 -0.012316009 0.034137677 -0.040416774 -0.03066893 -198.25259 0 208200 -198.25259 -198.25259 -0.00024889271 -0.00053444141 -0.0001990692 -1.3167518e-05 -198.25259 0 208300 -198.25259 -198.25259 -1.7962068e-05 -5.1039086e-05 -1.5182457e-05 1.2335338e-05 -198.25259 0 208400 -198.25259 -198.25259 2.6967178e-06 3.6138289e-07 4.8118713e-06 2.9168993e-06 -198.25259 0 208500 -198.25259 -198.25259 1.3122036e-06 1.7692452e-06 8.1233133e-07 1.3550344e-06 -198.25259 0 208600 -198.25259 -198.25259 1.2350711e-08 4.5081352e-08 3.8879657e-08 -4.6908875e-08 -198.25259 0 208700 -198.25259 -198.25259 -9.2681345e-11 -3.6262736e-09 1.0980593e-10 3.2384236e-09 -198.25259 0 208800 -198.25259 -198.25259 2.9588817e-10 -1.9854393e-10 1.1079006e-09 -2.1692171e-11 -198.25259 0 208814 -198.25259 -198.25259 5.4684479e-10 -2.6819535e-11 8.0964312e-10 8.5771079e-10 -198.25259 0 Loop time of 20.6227 on 1 procs for 1160 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 = -198.252152645 -198.252588871 -198.252588871 Force two-norm initial, final = 0.306671 3.96849e-12 Force max component initial, final = 0.202745 2.75201e-12 Final line search alpha, max atom move = 1 2.75201e-12 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.422 | 18.422 | 18.422 | 0.0 | 89.33 Neigh | 0.67544 | 0.67544 | 0.67544 | 0.0 | 3.28 Comm | 0.48988 | 0.48988 | 0.48988 | 0.0 | 2.38 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.01866 | 0.01866 | 0.01866 | 0.0 | 0.09 Other | | 1.016 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23321 ave 23321 max 23321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23321 Ave neighs/atom = 201.043 Neighbor list builds = 138 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 : 208814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208814 -198.26462 -198.26462 -5.3326452 -55.335559 65.602548 -26.264924 -198.26462 0 208900 -198.26475 -198.26475 -0.36645442 -0.29788994 -0.19549621 -0.6059771 -198.26475 0 209000 -198.26475 -198.26475 0.0094774243 0.043792037 0.035904665 -0.051264428 -198.26475 0 209100 -198.26475 -198.26475 -0.0053273053 -0.031602885 -0.055570547 0.071191516 -198.26475 0 209200 -198.26475 -198.26475 -9.1657553e-05 -0.00042852944 0.00029134802 -0.00013779124 -198.26475 0 209300 -198.26475 -198.26475 1.012049e-06 1.5771863e-05 -5.7833283e-05 4.5097566e-05 -198.26475 0 209400 -198.26475 -198.26475 -3.1115067e-05 -9.9442661e-06 -3.4368751e-05 -4.9032183e-05 -198.26475 0 209500 -198.26475 -198.26475 1.7268965e-05 1.4460228e-05 2.0872132e-05 1.6474536e-05 -198.26475 0 209600 -198.26475 -198.26475 7.9441837e-08 1.5095268e-07 7.5356262e-08 1.2016567e-08 -198.26475 0 209700 -198.26475 -198.26475 1.4720055e-07 6.2740491e-07 2.2382362e-07 -4.0962689e-07 -198.26475 0 209800 -198.26475 -198.26475 5.5078141e-09 7.2314296e-09 3.4268796e-09 5.8651329e-09 -198.26475 0 209900 -198.26475 -198.26475 1.3232692e-08 7.8193814e-08 -3.7738926e-08 -7.5681068e-10 -198.26475 0 210000 -198.26475 -198.26475 1.8584931e-09 1.9392292e-09 4.4060295e-09 -7.697793e-10 -198.26475 0 210065 -198.26475 -198.26475 1.8884312e-10 3.3556257e-10 1.1918675e-09 -9.6090074e-10 -198.26475 0 Loop time of 21.9352 on 1 procs for 1251 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 = -198.264619207 -198.26475045 -198.26475045 Force two-norm initial, final = 0.288561 5.15437e-12 Force max component initial, final = 0.210448 3.82216e-12 Final line search alpha, max atom move = 1 3.82216e-12 Iterations, force evaluations = 1251 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 90.35 Neigh | 0.36774 | 0.36774 | 0.36774 | 0.0 | 1.68 Comm | 0.41551 | 0.41551 | 0.41551 | 0.0 | 1.89 Output | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.10 Modify | 0.018961 | 0.018961 | 0.018961 | 0.0 | 0.09 Other | | 1.294 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 210065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210065 -198.2614 -198.2614 1.5008244 -70.658461 67.938702 7.2222326 -198.2614 0 210100 -198.26148 -198.26148 -0.7055181 -0.20692045 -2.1025587 0.19292485 -198.26148 0 210200 -198.26148 -198.26148 -0.023117211 -0.030230245 0.14202082 -0.18114221 -198.26148 0 210300 -198.26148 -198.26148 0.0090922315 0.0030856963 0.072631319 -0.04844032 -198.26148 0 210400 -198.26148 -198.26148 0.010737063 0.012637105 0.0057994921 0.013774592 -198.26148 0 210500 -198.26148 -198.26148 -7.8519359e-05 -0.00046548844 -0.00025686312 0.00048679349 -198.26148 0 210600 -198.26148 -198.26148 -6.3604137e-05 -0.0002088406 4.1297172e-05 -2.3268981e-05 -198.26148 0 210700 -198.26148 -198.26148 -4.8608408e-05 -4.9924718e-05 -5.4897358e-05 -4.1003148e-05 -198.26148 0 210800 -198.26148 -198.26148 4.1333454e-08 7.0083955e-08 -8.079163e-09 6.1995569e-08 -198.26148 0 210900 -198.26148 -198.26148 -3.9553228e-09 -1.0459654e-08 1.125373e-09 -2.5316875e-09 -198.26148 0 211000 -198.26148 -198.26148 -9.1907192e-10 6.068281e-10 -4.8919429e-09 1.5278991e-09 -198.26148 0 211100 -198.26148 -198.26148 -2.4322815e-09 -4.209395e-09 -1.5273771e-09 -1.5600724e-09 -198.26148 0 211200 -198.26148 -198.26148 6.128435e-09 6.1785357e-09 1.4138272e-08 -1.9315028e-09 -198.26148 0 211209 -198.26148 -198.26148 7.6039934e-10 8.5998739e-09 -6.9512375e-09 6.3256157e-10 -198.26148 0 Loop time of 19.7169 on 1 procs for 1144 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 = -198.261400894 -198.261484512 -198.261484512 Force two-norm initial, final = 0.315384 3.58053e-11 Force max component initial, final = 0.22666 2.75961e-11 Final line search alpha, max atom move = 1 2.75961e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 93.05 Neigh | 0.025697 | 0.025697 | 0.025697 | 0.0 | 0.13 Comm | 0.35236 | 0.35236 | 0.35236 | 0.0 | 1.79 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.022752 | 0.022752 | 0.022752 | 0.0 | 0.12 Other | | 0.9699 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 211209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211209 -198.24204 -198.24204 8.4942092 -1.1561439 -16.050328 42.6891 -198.24204 0 211300 -198.24222 -198.24222 -0.12010765 -1.0065229 0.51883351 0.12736648 -198.24222 0 211400 -198.24222 -198.24222 0.044309473 -0.013312856 -0.05965073 0.20589201 -198.24222 0 211500 -198.24222 -198.24222 0.0016484948 0.00054115891 -0.0067006816 0.011105007 -198.24222 0 211600 -198.24222 -198.24222 -0.0075733069 -0.0045154896 -0.010867129 -0.0073373024 -198.24222 0 211700 -198.24222 -198.24222 0.00028269779 -1.6653447e-05 2.6529232e-05 0.00083821758 -198.24222 0 211800 -198.24222 -198.24222 5.0591144e-08 8.3151661e-07 4.7765215e-07 -1.1573953e-06 -198.24222 0 211900 -198.24222 -198.24222 4.3244275e-09 3.0868812e-09 4.3403095e-09 5.5460916e-09 -198.24222 0 212000 -198.24222 -198.24222 -3.5976254e-09 -2.7578941e-09 -4.6820861e-09 -3.3528961e-09 -198.24222 0 212060 -198.24222 -198.24222 -8.8057671e-10 -6.2257587e-10 -5.9327557e-10 -1.4258787e-09 -198.24222 0 Loop time of 14.0656 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242043243 -198.242223629 -198.242223629 Force two-norm initial, final = 0.149263 8.41877e-12 Force max component initial, final = 0.13694 4.57365e-12 Final line search alpha, max atom move = 1 4.57365e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 91.75 Neigh | 0.19711 | 0.19711 | 0.19711 | 0.0 | 1.40 Comm | 0.26383 | 0.26383 | 0.26383 | 0.0 | 1.88 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.16 Other | | 0.6765 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 212060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212060 -198.22297 -198.22297 2.3546444 -91.779201 62.515478 36.327656 -198.22297 0 212100 -198.2232 -198.2232 -1.6654225 -0.68365538 -3.3976153 -0.91499687 -198.2232 0 212200 -198.22321 -198.22321 0.18885544 0.043067445 0.068345022 0.45515385 -198.22321 0 212300 -198.22321 -198.22321 0.0011477373 -0.077927824 -0.030765812 0.11213685 -198.22321 0 212400 -198.22321 -198.22321 -0.0027149786 -0.0044178341 -0.0048490229 0.0011219211 -198.22321 0 212500 -198.22321 -198.22321 -0.00099166192 -0.0015304246 -0.0013372937 -0.00010726738 -198.22321 0 212600 -198.22321 -198.22321 -5.7084165e-07 1.6408037e-05 -1.6370531e-05 -1.7500311e-06 -198.22321 0 212680 -198.22321 -198.22321 2.7347108e-08 6.3585038e-08 9.2158162e-08 -7.3701875e-08 -198.22321 0 Loop time of 10.3821 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222971146 -198.223208653 -198.223208653 Force two-norm initial, final = 0.375882 4.30756e-10 Force max component initial, final = 0.294429 2.9556e-10 Final line search alpha, max atom move = 1 2.9556e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5407 | 9.5407 | 9.5407 | 0.0 | 91.90 Neigh | 0.1361 | 0.1361 | 0.1361 | 0.0 | 1.31 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 1.26 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.21 Other | | 0.5524 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 212680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212680 -198.19629 -198.19629 5.7555889 -95.518961 59.390938 53.39479 -198.19629 0 212700 -198.19664 -198.19664 -0.93639768 -1.7277938 -2.8841793 1.80278 -198.19664 0 212800 -198.19667 -198.19667 -0.34912094 -2.0015259 -0.16345066 1.1176138 -198.19667 0 212900 -198.19668 -198.19668 -0.60714295 -1.4443898 -0.56759581 0.1905568 -198.19668 0 213000 -198.19668 -198.19668 -0.14251256 -0.23738652 -0.4277227 0.23757155 -198.19668 0 213100 -198.19668 -198.19668 0.012150363 0.045386038 -0.047943456 0.039008508 -198.19668 0 213200 -198.19668 -198.19668 0.025492161 -5.9823309e-05 0.052839645 0.02369666 -198.19668 0 213300 -198.19668 -198.19668 0.00038164876 0.0019956167 -0.00088950671 3.8836312e-05 -198.19668 0 213400 -198.19668 -198.19668 0.0092654627 0.013843036 0.0042952125 0.0096581399 -198.19668 0 213500 -198.19668 -198.19668 2.6430202e-05 -7.7655132e-06 6.5103977e-05 2.1952143e-05 -198.19668 0 213600 -198.19668 -198.19668 -9.6825529e-07 -8.6490979e-07 -9.8032197e-07 -1.0595341e-06 -198.19668 0 213700 -198.19668 -198.19668 -6.727669e-08 -7.3847098e-08 -9.8639494e-08 -2.9343479e-08 -198.19668 0 213702 -198.19668 -198.19668 -3.7725779e-10 1.5946657e-08 -7.7940519e-09 -9.284379e-09 -198.19668 0 Loop time of 17.0427 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196289233 -198.196680317 -198.196680317 Force two-norm initial, final = 0.401404 7.90907e-11 Force max component initial, final = 0.306431 5.11807e-11 Final line search alpha, max atom move = 1 5.11807e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.601 | 15.601 | 15.601 | 0.0 | 91.54 Neigh | 0.35159 | 0.35159 | 0.35159 | 0.0 | 2.06 Comm | 0.23415 | 0.23415 | 0.23415 | 0.0 | 1.37 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 0.8535 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 213702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213702 -198.16617 -198.16617 19.496963 -77.277532 61.770817 73.997602 -198.16617 0 213800 -198.1667 -198.1667 6.7123539 9.2025932 5.2214062 5.7130622 -198.1667 0 213900 -198.16671 -198.16671 -0.1425923 -0.26734695 -0.14968469 -0.010745246 -198.16671 0 214000 -198.16671 -198.16671 0.0059208533 -0.029475734 0.00059982537 0.046638468 -198.16671 0 214100 -198.16671 -198.16671 -0.0021090722 -0.022789581 -0.015235145 0.031697509 -198.16671 0 214200 -198.16671 -198.16671 -0.00075549458 -0.003013493 -0.00075486139 0.0015018707 -198.16671 0 214231 -198.16671 -198.16671 -0.0033201711 -0.00046387809 -0.007552643 -0.0019439922 -198.16671 0 Loop time of 9.15332 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 = -198.166173522 -198.166712421 -198.166712421 Force two-norm initial, final = 0.399149 2.56247e-05 Force max component initial, final = 0.247921 2.42271e-05 Final line search alpha, max atom move = 1 2.42271e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2137 | 8.2137 | 8.2137 | 0.0 | 89.73 Neigh | 0.4739 | 0.4739 | 0.4739 | 0.0 | 5.18 Comm | 0.093443 | 0.093443 | 0.093443 | 0.0 | 1.02 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.01 Other | | 0.371 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 214231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214231 -198.1363 -198.1363 22.649147 -62.028608 55.137258 74.83879 -198.1363 0 214300 -198.13679 -198.13679 -0.36096387 -1.449983 -1.2133807 1.5804721 -198.13679 0 214400 -198.13681 -198.13681 0.054764185 0.15680492 0.16386676 -0.15637913 -198.13681 0 214500 -198.13681 -198.13681 0.012830272 -0.032073181 -0.035523336 0.10608733 -198.13681 0 214600 -198.13681 -198.13681 -0.011560619 -0.022513584 0.1024381 -0.11460637 -198.13681 0 214700 -198.13681 -198.13681 -0.011399694 0.030504002 0.0036848716 -0.068387956 -198.13681 0 214800 -198.13681 -198.13681 0.0024605022 0.0017681804 0.0034149254 0.0021984009 -198.13681 0 214900 -198.13681 -198.13681 2.51477e-05 0.00018023031 -9.871052e-05 -6.0766872e-06 -198.13681 0 214951 -198.13681 -198.13681 -1.477316e-08 2.2079283e-06 2.0804471e-06 -4.3326948e-06 -198.13681 0 Loop time of 12.3883 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.136296471 -198.136814178 -198.136814178 Force two-norm initial, final = 0.361666 5.75539e-08 Force max component initial, final = 0.240126 1.39009e-08 Final line search alpha, max atom move = 0.5 6.95044e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 87.87 Neigh | 0.66485 | 0.66485 | 0.66485 | 0.0 | 5.37 Comm | 0.2885 | 0.2885 | 0.2885 | 0.0 | 2.33 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.017793 | 0.017793 | 0.017793 | 0.0 | 0.14 Other | | 0.5312 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 132 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214951 -198.11004 -198.11004 21.055262 -42.943633 38.489006 67.620413 -198.11004 0 215000 -198.11042 -198.11042 -4.1658105 -1.2774304 -9.4318121 -1.788189 -198.11042 0 215100 -198.11044 -198.11044 0.90473666 0.66068978 0.70602009 1.3475001 -198.11044 0 215200 -198.11044 -198.11044 -0.0044887017 -0.031799413 -0.04273802 0.061071328 -198.11044 0 215300 -198.11044 -198.11044 -0.042510921 -0.08188481 -0.094160174 0.048512222 -198.11044 0 215400 -198.11044 -198.11044 0.00014297791 1.701386e-05 0.00014075791 0.00027116197 -198.11044 0 215500 -198.11044 -198.11044 2.3341736e-07 2.113585e-07 2.6753896e-07 2.2135463e-07 -198.11044 0 215600 -198.11044 -198.11044 4.7262459e-09 5.7680119e-09 3.8770787e-09 4.5336472e-09 -198.11044 0 215700 -198.11044 -198.11044 -4.6386283e-09 -1.2770079e-08 -6.6177155e-09 5.4719097e-09 -198.11044 0 215800 -198.11044 -198.11044 3.9747759e-10 -1.1159936e-09 4.745482e-10 1.8338781e-09 -198.11044 0 215835 -198.11044 -198.11044 -9.9057772e-11 2.4404832e-10 -7.6459072e-10 2.2336909e-10 -198.11044 0 Loop time of 14.7414 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.110043287 -198.110438847 -198.110438847 Force two-norm initial, final = 0.288261 2.77876e-12 Force max component initial, final = 0.216996 2.4536e-12 Final line search alpha, max atom move = 1 2.4536e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.252 | 13.252 | 13.252 | 0.0 | 89.89 Neigh | 0.41099 | 0.41099 | 0.41099 | 0.0 | 2.79 Comm | 0.25146 | 0.25146 | 0.25146 | 0.0 | 1.71 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.042614 | 0.042614 | 0.042614 | 0.0 | 0.29 Other | | 0.7843 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 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 : 215835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215835 -198.0899 -198.0899 12.170465 -43.015991 26.582893 52.944494 -198.0899 0 215900 -198.09013 -198.09013 -0.60647395 -0.2981109 -0.90438898 -0.61692196 -198.09013 0 216000 -198.09014 -198.09014 0.08059926 -0.44479918 -0.094029092 0.78062605 -198.09014 0 216100 -198.09014 -198.09014 -0.022038372 -0.022719825 -0.024167238 -0.019228055 -198.09014 0 216200 -198.09014 -198.09014 0.020417349 -0.034252212 0.071651158 0.023853101 -198.09014 0 216300 -198.09014 -198.09014 0.0079010078 -0.011345444 0.0086045925 0.026443875 -198.09014 0 216381 -198.09014 -198.09014 -0.0030432432 -0.0044571837 0.00070031315 -0.0053728589 -198.09014 0 Loop time of 9.09425 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.089895459 -198.090137268 -198.090137268 Force two-norm initial, final = 0.237153 2.36254e-05 Force max component initial, final = 0.169923 1.72427e-05 Final line search alpha, max atom move = 1 1.72427e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2357 | 8.2357 | 8.2357 | 0.0 | 90.56 Neigh | 0.15254 | 0.15254 | 0.15254 | 0.0 | 1.68 Comm | 0.08607 | 0.08607 | 0.08607 | 0.0 | 0.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.6187 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 216381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216381 -198.07807 -198.07807 8.0549994 -22.234447 15.162126 31.23732 -198.07807 0 216400 -198.07814 -198.07814 0.52295436 -0.34009925 5.0628953 -3.1539329 -198.07814 0 216500 -198.07816 -198.07816 -0.13584929 0.4359542 0.33824543 -1.1817475 -198.07816 0 216600 -198.07816 -198.07816 -0.14319363 -0.083793962 -0.52147113 0.17568421 -198.07816 0 216700 -198.07816 -198.07816 -0.00090989858 0.057325151 -0.017261922 -0.042792925 -198.07816 0 216800 -198.07816 -198.07816 -0.0031348006 -0.0052675095 -0.0010702857 -0.0030666067 -198.07816 0 216900 -198.07816 -198.07816 -1.6797328e-05 -0.00016562899 0.00010358203 1.1654975e-05 -198.07816 0 217000 -198.07816 -198.07816 -9.4447631e-06 -1.3308809e-05 -9.1355004e-06 -5.8899796e-06 -198.07816 0 217100 -198.07816 -198.07816 2.5753034e-07 7.616468e-08 2.0174195e-07 4.9468438e-07 -198.07816 0 217200 -198.07816 -198.07816 -1.7682141e-08 -8.9776796e-09 -2.6769544e-08 -1.7299199e-08 -198.07816 0 217245 -198.07816 -198.07816 -6.0084194e-10 3.3139389e-09 4.60766e-09 -9.7241247e-09 -198.07816 0 Loop time of 14.3703 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.07806595 -198.078156579 -198.078156579 Force two-norm initial, final = 0.133946 4.04667e-11 Force max component initial, final = 0.100262 3.12105e-11 Final line search alpha, max atom move = 1 3.12105e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 91.22 Neigh | 0.25712 | 0.25712 | 0.25712 | 0.0 | 1.79 Comm | 0.31382 | 0.31382 | 0.31382 | 0.0 | 2.18 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0017288 | 0.0017288 | 0.0017288 | 0.0 | 0.01 Other | | 0.6884 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 217245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217245 -198.07437 -198.07437 10.451775 -7.5919312 6.2552771 32.691978 -198.07437 0 217300 -198.07441 -198.07441 0.587909 0.56028913 0.68568851 0.51774937 -198.07441 0 217400 -198.07441 -198.07441 -0.025740249 0.089361815 -0.77202443 0.60544187 -198.07441 0 217500 -198.07442 -198.07442 0.28723184 0.094909726 -0.019121284 0.78590708 -198.07442 0 217600 -198.07442 -198.07442 0.035839044 0.043179748 0.014248469 0.050088914 -198.07442 0 217700 -198.07442 -198.07442 0.034367763 0.053063679 0.0020974673 0.047942143 -198.07442 0 217800 -198.07442 -198.07442 0.0029897144 -0.0089821233 0.0067197893 0.011231477 -198.07442 0 217900 -198.07442 -198.07442 7.7731205e-05 0.00074548397 3.7452981e-05 -0.00054974334 -198.07442 0 217951 -198.07442 -198.07442 1.7359933e-06 1.9866967e-05 -2.1004021e-05 6.3450331e-06 -198.07442 0 Loop time of 11.6789 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.07437245 -198.074419042 -198.074419042 Force two-norm initial, final = 0.109989 9.43525e-07 Force max component initial, final = 0.104937 2.18313e-07 Final line search alpha, max atom move = 0.5 1.09156e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.723 | 10.723 | 10.723 | 0.0 | 91.81 Neigh | 0.062063 | 0.062063 | 0.062063 | 0.0 | 0.53 Comm | 0.31007 | 0.31007 | 0.31007 | 0.0 | 2.65 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.01 Other | | 0.5822 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 217951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217951 -198.07865 -198.07865 -7.9797237 -1.4029561 -8.4141052 -14.12211 -198.07865 0 218000 -198.07867 -198.07867 -1.9904272 -1.8764783 -2.1256013 -1.969202 -198.07867 0 218100 -198.07868 -198.07868 0.5039368 0.30233282 0.59869163 0.61078595 -198.07868 0 218200 -198.07868 -198.07868 -0.0092638412 0.084380076 0.05719336 -0.16936496 -198.07868 0 218300 -198.07868 -198.07868 5.1605366e-05 -0.00011693022 0.00018380432 8.7941999e-05 -198.07868 0 218400 -198.07868 -198.07868 1.7675331e-05 7.0805446e-05 4.3416261e-05 -6.1195713e-05 -198.07868 0 218500 -198.07868 -198.07868 -4.5945173e-08 2.4427161e-07 1.6711051e-07 -5.4921764e-07 -198.07868 0 218567 -198.07868 -198.07868 2.9168923e-09 -5.2577183e-10 -2.1214469e-09 1.1397896e-08 -198.07868 0 Loop time of 10.212 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.07865269 -198.078675434 -198.078675434 Force two-norm initial, final = 0.0536843 3.84566e-11 Force max component initial, final = 0.0453331 3.65875e-11 Final line search alpha, max atom move = 1 3.65875e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3051 | 9.3051 | 9.3051 | 0.0 | 91.12 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.19 Comm | 0.18687 | 0.18687 | 0.18687 | 0.0 | 1.83 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.5967 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 218567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218567 -198.09102 -198.09102 -2.4746082 16.684066 -18.553289 -5.5546015 -198.09102 0 218600 -198.09108 -198.09108 -0.15408031 1.5725661 0.56169269 -2.5964997 -198.09108 0 218700 -198.09108 -198.09108 -0.040018052 0.092741859 -0.23151384 0.01871783 -198.09108 0 218800 -198.09108 -198.09108 -0.040849576 -0.1417952 -0.060322238 0.079568709 -198.09108 0 218900 -198.09108 -198.09108 0.039729714 -0.0095798676 -0.07143973 0.20020874 -198.09108 0 219000 -198.09108 -198.09108 0.011446071 -0.031146958 0.02299064 0.042494531 -198.09108 0 219100 -198.09108 -198.09108 -0.0072243301 -0.0096949587 -0.0060018236 -0.0059762079 -198.09108 0 219200 -198.09108 -198.09108 -2.3410831e-05 4.7655635e-05 -5.5766584e-05 -6.2121546e-05 -198.09108 0 219265 -198.09108 -198.09108 -1.180708e-08 -2.1047069e-08 -1.2804847e-08 -1.569324e-09 -198.09108 0 Loop time of 11.4537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.09102003 -198.091078167 -198.091078167 Force two-norm initial, final = 0.0843467 2.58897e-09 Force max component initial, final = 0.0595546 5.94316e-10 Final line search alpha, max atom move = 0.5 2.97158e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 91.39 Neigh | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.96 Comm | 0.15786 | 0.15786 | 0.15786 | 0.0 | 1.38 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.017661 | 0.017661 | 0.017661 | 0.0 | 0.15 Other | | 0.6998 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 219265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219265 -198.1117 -198.1117 -9.5658137 48.947545 -27.135977 -50.509009 -198.1117 0 219300 -198.1119 -198.1119 0.31447791 0.97991883 -1.0709737 1.0344886 -198.1119 0 219400 -198.11193 -198.11193 0.022708013 -0.20727505 -0.31064492 0.58604401 -198.11193 0 219500 -198.11193 -198.11193 -0.29140077 -0.33516237 -0.22489445 -0.3141455 -198.11193 0 219600 -198.11193 -198.11193 0.23338518 0.25223829 0.27913791 0.16877933 -198.11193 0 219700 -198.11193 -198.11193 0.021414528 0.036933744 0.012040231 0.01526961 -198.11193 0 219800 -198.11193 -198.11193 1.274135e-05 5.9900191e-05 1.378211e-05 -3.5458251e-05 -198.11193 0 219900 -198.11193 -198.11193 7.7404039e-05 2.9364424e-05 0.00012862484 7.4222849e-05 -198.11193 0 219971 -198.11193 -198.11193 3.275003e-09 -3.0005453e-09 -2.8930384e-10 1.3114858e-08 -198.11193 0 Loop time of 11.774 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.111700548 -198.111926543 -198.111926543 Force two-norm initial, final = 0.243785 3.05519e-09 Force max component initial, final = 0.162127 7.851e-10 Final line search alpha, max atom move = 0.5 3.9255e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 92.57 Neigh | 0.16466 | 0.16466 | 0.16466 | 0.0 | 1.40 Comm | 0.13523 | 0.13523 | 0.13523 | 0.0 | 1.15 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.5737 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 219971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219971 -198.1382 -198.1382 -2.979624 62.638243 -35.441969 -36.135146 -198.1382 0 220000 -198.13846 -198.13846 0.99324605 1.2005518 1.6077763 0.17141004 -198.13846 0 220100 -198.13847 -198.13847 -0.34281018 -0.20833557 -0.50398439 -0.31611059 -198.13847 0 220200 -198.13848 -198.13848 -0.03766787 0.28479852 0.0083690401 -0.40617117 -198.13848 0 220300 -198.13848 -198.13848 0.058010801 -0.062637348 -0.071627382 0.30829713 -198.13848 0 220400 -198.13848 -198.13848 0.020225655 0.016366783 0.010055047 0.034255137 -198.13848 0 220500 -198.13848 -198.13848 0.007742607 0.0036772532 -0.0054357554 0.024986323 -198.13848 0 220600 -198.13848 -198.13848 0.00011554123 -0.00013378298 -5.7603925e-06 0.00048616707 -198.13848 0 220700 -198.13848 -198.13848 -9.593248e-07 1.8099323e-05 -2.0593148e-05 -3.8414862e-07 -198.13848 0 220800 -198.13848 -198.13848 -4.8941722e-07 -1.6935559e-06 -8.7874563e-07 1.1040499e-06 -198.13848 0 220863 -198.13848 -198.13848 3.1634045e-07 7.3039307e-07 -1.0810839e-07 3.2673667e-07 -198.13848 0 Loop time of 14.7841 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138195335 -198.138477968 -198.138477968 Force two-norm initial, final = 0.261152 3.41831e-09 Force max component initial, final = 0.201047 2.34368e-09 Final line search alpha, max atom move = 1 2.34368e-09 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 90.46 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 1.55 Comm | 0.2428 | 0.2428 | 0.2428 | 0.0 | 1.64 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 0.9364 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 220863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220863 -198.16833 -198.16833 -28.785805 49.231749 -47.369889 -88.219273 -198.16833 0 220900 -198.16886 -198.16886 4.149104 9.8117077 0.3476667 2.2879377 -198.16886 0 221000 -198.1689 -198.1689 -2.3079619 -2.8421705 -2.7959989 -1.2857163 -198.1689 0 221100 -198.16891 -198.16891 -0.095599671 -0.17787843 -0.39167647 0.28275589 -198.16891 0 221200 -198.16891 -198.16891 -0.18480759 -0.0099622312 -0.20099499 -0.34346555 -198.16891 0 221300 -198.16891 -198.16891 0.0052677705 -0.081658482 0.038825306 0.058636488 -198.16891 0 221400 -198.16891 -198.16891 -0.0013324012 -0.0016721693 -0.0016789418 -0.0006460925 -198.16891 0 221500 -198.16891 -198.16891 3.8662965e-05 -5.394959e-06 -6.0759839e-05 0.00018214369 -198.16891 0 221600 -198.16891 -198.16891 9.9871154e-08 -3.9942902e-07 -5.0692672e-07 1.2059692e-06 -198.16891 0 221700 -198.16891 -198.16891 -2.7838455e-09 1.3569077e-08 -2.8576841e-09 -1.9062929e-08 -198.16891 0 221800 -198.16891 -198.16891 2.3101365e-10 5.14404e-10 4.1939392e-10 -2.4075698e-10 -198.16891 0 221873 -198.16891 -198.16891 -2.8100369e-10 -2.1272867e-10 -6.4865748e-10 1.8375084e-11 -198.16891 0 Loop time of 17.0098 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168329937 -198.168906949 -198.168906949 Force two-norm initial, final = 0.36113 2.4487e-12 Force max component initial, final = 0.283147 2.08189e-12 Final line search alpha, max atom move = 1 2.08189e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.136 | 15.136 | 15.136 | 0.0 | 88.99 Neigh | 0.39397 | 0.39397 | 0.39397 | 0.0 | 2.32 Comm | 0.41544 | 0.41544 | 0.41544 | 0.0 | 2.44 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0020208 | 0.0020208 | 0.0020208 | 0.0 | 0.01 Other | | 1.062 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 221873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221873 -198.19902 -198.19902 -13.629057 77.391722 -52.108688 -66.170205 -198.19902 0 221900 -198.19945 -198.19945 0.2547647 -0.85100108 0.70159185 0.91370334 -198.19945 0 222000 -198.1995 -198.1995 -1.5500209 -0.70036561 -1.2572966 -2.6924004 -198.1995 0 222100 -198.1995 -198.1995 -0.31075237 -0.27367812 -0.23656227 -0.42201672 -198.1995 0 222200 -198.1995 -198.1995 0.0012010825 0.0042430794 0.00042833898 -0.001068171 -198.1995 0 222300 -198.1995 -198.1995 -4.1803694e-05 9.5989314e-05 -0.00018044248 -4.0957913e-05 -198.1995 0 222400 -198.1995 -198.1995 4.784395e-07 5.8607556e-07 5.792451e-07 2.6999784e-07 -198.1995 0 222500 -198.1995 -198.1995 -1.5725696e-10 -1.6608042e-10 1.3772877e-09 -1.6829782e-09 -198.1995 0 222585 -198.1995 -198.1995 -3.2970106e-09 8.7211014e-10 -6.5908247e-09 -4.1723172e-09 -198.1995 0 Loop time of 11.9271 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 = -198.199022895 -198.199497703 -198.199497703 Force two-norm initial, final = 0.369728 2.58087e-11 Force max component initial, final = 0.24835 2.1153e-11 Final line search alpha, max atom move = 1 2.1153e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.681 | 10.681 | 10.681 | 0.0 | 89.55 Neigh | 0.25883 | 0.25883 | 0.25883 | 0.0 | 2.17 Comm | 0.17699 | 0.17699 | 0.17699 | 0.0 | 1.48 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.01 Other | | 0.8089 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 222585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222585 -198.22593 -198.22593 -11.709147 81.097221 -57.790224 -58.434438 -198.22593 0 222600 -198.22627 -198.22627 -21.771378 -9.5270616 -33.370035 -22.417037 -198.22627 0 222700 -198.22633 -198.22633 0.84923818 -0.63417614 1.9613448 1.2205459 -198.22633 0 222800 -198.22633 -198.22633 -0.049875891 -0.10435174 -0.037762487 -0.0075134439 -198.22633 0 222900 -198.22633 -198.22633 -0.010853236 0.017323594 -0.022525361 -0.02735794 -198.22633 0 223000 -198.22633 -198.22633 -0.0025276769 -0.0006509906 -0.0012565568 -0.0056754833 -198.22633 0 223092 -198.22633 -198.22633 -1.7663963e-06 1.3322734e-05 -1.5626232e-05 -2.9956915e-06 -198.22633 0 Loop time of 8.5724 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225926539 -198.226329935 -198.226329935 Force two-norm initial, final = 0.3726 8.08649e-08 Force max component initial, final = 0.260218 5.01496e-08 Final line search alpha, max atom move = 1 5.01496e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5783 | 7.5783 | 7.5783 | 0.0 | 88.40 Neigh | 0.34701 | 0.34701 | 0.34701 | 0.0 | 4.05 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 1.48 Output | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.24 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.01 Other | | 0.4986 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 223092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223092 -198.24525 -198.24525 -8.1794022 79.163445 -61.462575 -42.239076 -198.24525 0 223100 -198.24544 -198.24544 -0.4806534 -3.1692415 0.87403866 0.85324262 -198.24544 0 223200 -198.2455 -198.2455 -1.6493043 -3.0248489 -2.0881019 0.16503805 -198.2455 0 223300 -198.24551 -198.24551 -0.29845955 -0.16564949 -0.27136609 -0.45836308 -198.24551 0 223400 -198.24551 -198.24551 -0.067114153 -0.055240036 -0.060477053 -0.08562537 -198.24551 0 223500 -198.24551 -198.24551 -0.0095382786 -0.011520508 -0.015702033 -0.0013922944 -198.24551 0 223600 -198.24551 -198.24551 -0.0032562531 -0.0070391678 -0.00011047088 -0.0026191206 -198.24551 0 223700 -198.24551 -198.24551 -9.2039927e-05 -0.00037105805 0.00024459921 -0.00014966094 -198.24551 0 223800 -198.24551 -198.24551 -2.1694818e-05 0.00036377686 -0.00016061704 -0.00026824427 -198.24551 0 223860 -198.24551 -198.24551 9.9264223e-09 -3.4724064e-07 3.7916686e-07 -2.14696e-09 -198.24551 0 Loop time of 13.3285 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.245254864 -198.245509448 -198.245509448 Force two-norm initial, final = 0.350175 1.01214e-08 Force max component initial, final = 0.253994 1.8725e-09 Final line search alpha, max atom move = 0.5 9.3625e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.56 | 11.56 | 11.56 | 0.0 | 86.73 Neigh | 0.76073 | 0.76073 | 0.76073 | 0.0 | 5.71 Comm | 0.21459 | 0.21459 | 0.21459 | 0.0 | 1.61 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.042305 | 0.042305 | 0.042305 | 0.0 | 0.32 Other | | 0.7507 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 Neighbor list builds = 153 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223860 -198.25309 -198.25309 -3.0557761 71.221053 -62.784879 -17.603502 -198.25309 0 223900 -198.2532 -198.2532 0.56634537 0.21082931 -0.23489134 1.7230981 -198.2532 0 224000 -198.2532 -198.2532 -0.1858874 -0.1290553 0.1061285 -0.53473541 -198.2532 0 224100 -198.2532 -198.2532 -0.051937075 -0.2561194 -0.11523387 0.21554204 -198.2532 0 224200 -198.2532 -198.2532 -0.0038319421 -0.0063090792 -0.012181223 0.0069944755 -198.2532 0 224300 -198.2532 -198.2532 -0.001494756 -0.0029912549 -0.0030267274 0.0015337143 -198.2532 0 224400 -198.2532 -198.2532 -2.7050145e-05 -9.0624994e-05 1.5317874e-05 -5.8433162e-06 -198.2532 0 224500 -198.2532 -198.2532 -0.00015794881 -0.00015600693 -0.00011244034 -0.00020539916 -198.2532 0 224600 -198.2532 -198.2532 2.8733817e-07 -1.3371868e-06 1.4704731e-06 7.2872823e-07 -198.2532 0 224700 -198.2532 -198.2532 -6.8743966e-10 -4.2863053e-09 -2.0076154e-09 4.2316017e-09 -198.2532 0 224800 -198.2532 -198.2532 -6.5458711e-10 1.3342741e-10 -4.9806894e-09 2.8835006e-09 -198.2532 0 224805 -198.2532 -198.2532 -3.6741528e-10 1.7930742e-09 -1.9542055e-09 -9.4111456e-10 -198.2532 0 Loop time of 15.4637 on 1 procs for 945 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.253094757 -198.253200773 -198.253200773 Force two-norm initial, final = 0.310098 1.04215e-11 Force max component initial, final = 0.2285 6.27142e-12 Final line search alpha, max atom move = 1 6.27142e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 93.15 Neigh | 0.05854 | 0.05854 | 0.05854 | 0.0 | 0.38 Comm | 0.20229 | 0.20229 | 0.20229 | 0.0 | 1.31 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 0.01 Other | | 0.7964 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 224805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224805 -198.24613 -198.24613 3.4306331 57.487693 -61.576521 14.380727 -198.24613 0 224900 -198.24621 -198.24621 -0.17966244 0.025749483 0.27627531 -0.84101211 -198.24621 0 225000 -198.24621 -198.24621 0.0039150207 -0.017411653 0.065994242 -0.036837526 -198.24621 0 225100 -198.24621 -198.24621 0.0034337498 -0.058221535 0.066619134 0.0019036507 -198.24621 0 225200 -198.24621 -198.24621 0.004170569 0.0086805392 0.0023493441 0.0014818238 -198.24621 0 225300 -198.24621 -198.24621 0.00034236284 0.00038013568 0.00035904531 0.00028790754 -198.24621 0 225316 -198.24621 -198.24621 -0.00040389585 -0.00049143621 -0.00044588859 -0.00027436275 -198.24621 0 Loop time of 8.28592 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 = -198.246133592 -198.246213659 -198.246213659 Force two-norm initial, final = 0.274423 2.40352e-06 Force max component initial, final = 0.197553 1.57627e-06 Final line search alpha, max atom move = 1 1.57627e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7259 | 7.7259 | 7.7259 | 0.0 | 93.24 Neigh | 0.047076 | 0.047076 | 0.047076 | 0.0 | 0.57 Comm | 0.16377 | 0.16377 | 0.16377 | 0.0 | 1.98 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.26 Other | | 0.3275 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 225316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225316 -198.22233 -198.22233 10.806143 38.949825 -57.920312 51.388916 -198.22233 0 225400 -198.22261 -198.22261 -1.8723581 -1.7986934 -3.2104786 -0.60790237 -198.22261 0 225500 -198.22262 -198.22262 -1.0749638 0.13085413 -0.32495083 -3.0307946 -198.22262 0 225600 -198.22263 -198.22263 -0.10337419 -0.25405773 -0.42851275 0.3724479 -198.22263 0 225700 -198.22263 -198.22263 -0.087231898 -0.12290159 0.19422425 -0.33301836 -198.22263 0 225800 -198.22263 -198.22263 -0.09503416 -0.11666071 -0.18897863 0.020536868 -198.22263 0 225900 -198.22263 -198.22263 -0.039941729 -0.034743016 -0.014396603 -0.070685569 -198.22263 0 226000 -198.22263 -198.22263 -0.0044072606 0.005857473 -0.01203214 -0.007047115 -198.22263 0 226100 -198.22263 -198.22263 0.00022138537 0.00023519256 0.00019659086 0.0002323727 -198.22263 0 226200 -198.22263 -198.22263 1.1153454e-06 1.3449312e-06 1.8305255e-06 1.7057958e-07 -198.22263 0 226300 -198.22263 -198.22263 1.5334173e-07 2.4934307e-08 2.599577e-07 1.7513318e-07 -198.22263 0 226400 -198.22263 -198.22263 2.4637125e-10 4.8660885e-10 -1.3003407e-10 3.8253898e-10 -198.22263 0 226436 -198.22263 -198.22263 1.0614756e-09 9.1068675e-11 1.4690125e-09 1.6243456e-09 -198.22263 0 Loop time of 18.898 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222332922 -198.222625725 -198.222625725 Force two-norm initial, final = 0.280343 7.93954e-12 Force max component initial, final = 0.185827 5.21097e-12 Final line search alpha, max atom move = 1 5.21097e-12 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.657 | 16.657 | 16.657 | 0.0 | 88.14 Neigh | 0.61582 | 0.61582 | 0.61582 | 0.0 | 3.26 Comm | 0.33628 | 0.33628 | 0.33628 | 0.0 | 1.78 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0022376 | 0.0022376 | 0.0022376 | 0.0 | 0.01 Other | | 1.286 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 Neighbor list builds = 128 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 : 226436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226436 -198.18169 -198.18169 12.158276 19.119287 -52.199025 69.554565 -198.18169 0 226500 -198.18233 -198.18233 1.2216087 1.6274394 2.9259591 -0.88857244 -198.18233 0 226600 -198.18236 -198.18236 -2.0381103 -1.8206472 -2.6104968 -1.6831868 -198.18236 0 226700 -198.18236 -198.18236 -0.062434716 0.04547141 -0.21154234 -0.021233221 -198.18236 0 226800 -198.18236 -198.18236 -0.060563081 -0.057046032 -0.026088073 -0.098555138 -198.18236 0 226900 -198.18236 -198.18236 -0.017434767 -0.021157641 -0.027319239 -0.0038274195 -198.18236 0 227000 -198.18236 -198.18236 0.00012978346 0.00049701309 -0.00026738263 0.00015971992 -198.18236 0 227100 -198.18236 -198.18236 1.2847167e-08 2.7693483e-08 -7.1872447e-08 8.2720464e-08 -198.18236 0 227200 -198.18236 -198.18236 -1.085106e-08 4.3644826e-09 -6.3149776e-08 2.6232112e-08 -198.18236 0 227223 -198.18236 -198.18236 1.9814662e-09 2.4212955e-09 1.0775624e-10 3.4153469e-09 -198.18236 0 Loop time of 13.4206 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181691023 -198.182357187 -198.182357187 Force two-norm initial, final = 0.29197 1.55474e-11 Force max component initial, final = 0.223168 1.09568e-11 Final line search alpha, max atom move = 1 1.09568e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.911 | 11.911 | 11.911 | 0.0 | 88.75 Neigh | 0.59926 | 0.59926 | 0.59926 | 0.0 | 4.47 Comm | 0.24171 | 0.24171 | 0.24171 | 0.0 | 1.80 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.01 Other | | 0.6665 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 118 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 : 227223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227223 -198.12618 -198.12618 33.702261 0.75778967 -39.678046 140.02704 -198.12618 0 227300 -198.12768 -198.12768 -5.3319004 -1.3142207 -7.7158969 -6.9655835 -198.12768 0 227400 -198.12778 -198.12778 -0.55335107 1.6827332 -1.8467885 -1.4959979 -198.12778 0 227500 -198.12779 -198.12779 -0.64268607 -1.426899 -0.65771773 0.15655849 -198.12779 0 227600 -198.12779 -198.12779 0.36275451 0.52929488 0.13208156 0.42688709 -198.12779 0 227700 -198.12779 -198.12779 -0.0013706845 -0.025590144 0.015379753 0.0060983373 -198.12779 0 227800 -198.12779 -198.12779 -0.00013795111 0.00031599353 -8.5276315e-05 -0.00064457056 -198.12779 0 227900 -198.12779 -198.12779 0.001565458 0.0022275023 0.00039505195 0.0020738198 -198.12779 0 227998 -198.12779 -198.12779 -3.4983302e-07 1.6929713e-06 -1.7734042e-06 -9.6906615e-07 -198.12779 0 Loop time of 13.6781 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.126177532 -198.127793023 -198.127793023 Force two-norm initial, final = 0.475208 5.21129e-08 Force max component initial, final = 0.449324 1.1232e-08 Final line search alpha, max atom move = 0.5 5.61598e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.792 | 11.792 | 11.792 | 0.0 | 86.21 Neigh | 0.99028 | 0.99028 | 0.99028 | 0.0 | 7.24 Comm | 0.30394 | 0.30394 | 0.30394 | 0.0 | 2.22 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.16 Other | | 0.5693 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227998 -198.05903 -198.05903 33.321234 -26.363751 -35.791971 162.11943 -198.05903 0 228000 -198.0592 -198.0592 20.391782 23.78787 24.386181 13.001296 -198.0592 0 228100 -198.06135 -198.06135 5.5313805 -4.4279245 -0.60728622 21.629352 -198.06135 0 228200 -198.06141 -198.06141 1.185431 2.3787831 1.6505422 -0.47303232 -198.06141 0 228300 -198.06141 -198.06141 -0.54630786 -0.58337991 -0.34957263 -0.70597104 -198.06141 0 228400 -198.06141 -198.06141 0.12350198 0.24294621 0.12693678 0.00062294668 -198.06141 0 228500 -198.06141 -198.06141 -0.011567391 -0.14761921 -0.055170386 0.16808742 -198.06141 0 228600 -198.06141 -198.06141 -0.046821843 -0.063385954 0.06543154 -0.14251111 -198.06141 0 228700 -198.06141 -198.06141 -0.01849917 -0.037090446 -0.032468592 0.014061527 -198.06141 0 228800 -198.06141 -198.06141 -0.016834952 -0.006627194 -0.022955148 -0.020922512 -198.06141 0 228900 -198.06141 -198.06141 -0.0031268236 -0.0020250935 0.0083088265 -0.015664204 -198.06141 0 229000 -198.06141 -198.06141 -0.00064127435 -0.0014156397 5.3846483e-05 -0.0005620298 -198.06141 0 229100 -198.06141 -198.06141 -0.00056211802 0.00022370275 0.00045482641 -0.0023648832 -198.06141 0 229200 -198.06141 -198.06141 8.8281798e-08 7.365773e-08 7.2759832e-08 1.1842783e-07 -198.06141 0 229280 -198.06141 -198.06141 6.9410994e-10 5.6268147e-09 -5.2088786e-09 1.6643937e-09 -198.06141 0 Loop time of 22.2555 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.059025298 -198.061413789 -198.061413789 Force two-norm initial, final = 0.549683 2.84656e-11 Force max component initial, final = 0.520324 1.80667e-11 Final line search alpha, max atom move = 1 1.80667e-11 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.346 | 19.346 | 19.346 | 0.0 | 86.93 Neigh | 1.2459 | 1.2459 | 1.2459 | 0.0 | 5.60 Comm | 0.33348 | 0.33348 | 0.33348 | 0.0 | 1.50 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.002635 | 0.002635 | 0.002635 | 0.0 | 0.01 Other | | 1.327 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229280 -197.98456 -197.98456 27.948781 -39.154987 -37.179236 160.18057 -197.98456 0 229300 -197.98681 -197.98681 1.3711466 8.0233852 -19.673566 15.763621 -197.98681 0 229400 -197.98715 -197.98715 3.5771714 4.1269568 9.5411288 -2.9365715 -197.98715 0 229500 -197.98723 -197.98723 3.1128973 2.8769699 -0.27303118 6.7347531 -197.98723 0 229600 -197.98724 -197.98724 -0.52500876 -0.95926072 -1.0682624 0.45249678 -197.98724 0 229700 -197.98725 -197.98725 0.067610614 0.050103001 0.20956871 -0.056839865 -197.98725 0 229800 -197.98725 -197.98725 0.37240969 0.35693274 -0.01784124 0.77813756 -197.98725 0 229900 -197.98725 -197.98725 0.0035978235 0.0032801488 0.0037904738 0.0037228479 -197.98725 0 230000 -197.98725 -197.98725 2.2439296e-05 2.4402376e-05 7.0576593e-05 -2.7661081e-05 -197.98725 0 230011 -197.98725 -197.98725 4.5550694e-07 -0.00027946635 0.00021135239 6.9480479e-05 -197.98725 0 Loop time of 13.9286 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.984559756 -197.987246915 -197.987246915 Force two-norm initial, final = 0.555234 1.15122e-06 Force max component initial, final = 0.514231 8.97581e-07 Final line search alpha, max atom move = 1 8.97581e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 78.67 Neigh | 1.9929 | 1.9929 | 1.9929 | 0.0 | 14.31 Comm | 0.30597 | 0.30597 | 0.30597 | 0.0 | 2.20 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.01 Other | | 0.67 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 385 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230011 -197.90695 -197.90695 32.551865 -41.814264 -33.057121 172.52698 -197.90695 0 230100 -197.9097 -197.9097 -4.2177812 -3.3167844 -1.3831792 -7.95338 -197.9097 0 230200 -197.90976 -197.90976 2.2144276 2.8728937 3.1065925 0.66379657 -197.90976 0 230300 -197.90978 -197.90978 3.9117285 4.838132 4.8462947 2.0507589 -197.90978 0 230400 -197.9098 -197.9098 0.26666159 0.366987 0.19460861 0.23838916 -197.9098 0 230500 -197.9098 -197.9098 0.11665645 0.15495224 0.14138848 0.053628633 -197.9098 0 230600 -197.9098 -197.9098 0.2729523 0.37893579 0.40665815 0.033262955 -197.9098 0 230700 -197.9098 -197.9098 0.17041347 0.27105768 0.27968321 -0.039500492 -197.9098 0 230800 -197.9098 -197.9098 0.00046468102 0.0016464725 0.018571653 -0.018824082 -197.9098 0 230900 -197.9098 -197.9098 -0.0086746241 -0.013858333 -0.00079369093 -0.011371848 -197.9098 0 231000 -197.9098 -197.9098 4.8367805e-05 -0.00026790588 0.0036939197 -0.0032809104 -197.9098 0 231100 -197.9098 -197.9098 -5.2948734e-05 0.00075886515 0.001120427 -0.0020381383 -197.9098 0 231101 -197.9098 -197.9098 7.609791e-05 -0.00038263473 -0.00050774224 0.0011186707 -197.9098 0 Loop time of 20.4438 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.906949588 -197.90980149 -197.90980149 Force two-norm initial, final = 0.593095 7.0445e-06 Force max component initial, final = 0.554014 3.59148e-06 Final line search alpha, max atom move = 1 3.59148e-06 Iterations, force evaluations = 1090 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.452 | 16.452 | 16.452 | 0.0 | 80.48 Neigh | 2.2585 | 2.2585 | 2.2585 | 0.0 | 11.05 Comm | 0.59716 | 0.59716 | 0.59716 | 0.0 | 2.92 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 0.01 Other | | 1.133 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 513 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231101 -197.82991 -197.82991 47.604455 -52.617357 -15.137923 210.56864 -197.82991 0 231200 -197.83314 -197.83314 -1.8601055 -3.4426481 -1.2949307 -0.8427377 -197.83314 0 231300 -197.83321 -197.83321 -1.3915508 -0.61074008 -1.7667283 -1.7971841 -197.83321 0 231400 -197.83321 -197.83321 1.1682978 0.89278364 1.3823104 1.2297995 -197.83321 0 231500 -197.83321 -197.83321 0.12364807 -0.029126733 -0.013711107 0.41378206 -197.83321 0 231600 -197.83321 -197.83321 0.0064331206 0.050381697 -0.0083397509 -0.022742584 -197.83321 0 231700 -197.83321 -197.83321 -0.030308817 -0.0031261524 0.00070896722 -0.088509265 -197.83321 0 231800 -197.83321 -197.83321 -0.011210136 -0.016233341 0.056600164 -0.073997231 -197.83321 0 231900 -197.83321 -197.83321 0.00010746397 -0.00012049704 -0.00012805563 0.00057094457 -197.83321 0 232000 -197.83321 -197.83321 -1.2564402e-06 6.4817816e-06 1.3682256e-05 -2.3933358e-05 -197.83321 0 232090 -197.83321 -197.83321 -9.1818423e-10 2.5490937e-09 -7.1820136e-10 -4.585445e-09 -197.83321 0 Loop time of 17.0286 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.829911731 -197.833210466 -197.833210466 Force two-norm initial, final = 0.710545 1.11884e-10 Force max component initial, final = 0.67634 2.63892e-11 Final line search alpha, max atom move = 1 2.63892e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 87.85 Neigh | 0.84608 | 0.84608 | 0.84608 | 0.0 | 4.97 Comm | 0.37015 | 0.37015 | 0.37015 | 0.0 | 2.17 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.13 Other | | 0.8295 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 182 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232090 -197.75752 -197.75752 49.033803 -54.325118 -2.5559946 203.98252 -197.75752 0 232100 -197.75974 -197.75974 -18.175545 -6.0422758 -48.524867 0.040508401 -197.75974 0 232200 -197.76048 -197.76048 -0.70591366 -2.1960312 -1.0005889 1.0788791 -197.76048 0 232300 -197.76052 -197.76052 0.20098851 0.27603789 0.3794385 -0.052510854 -197.76052 0 232400 -197.76052 -197.76052 0.34148736 0.74096433 0.96883362 -0.68533586 -197.76052 0 232500 -197.76052 -197.76052 -0.054954259 -0.062541516 -0.083725531 -0.018595728 -197.76052 0 232600 -197.76052 -197.76052 -0.016439646 -0.030198289 -0.023198084 0.0040774355 -197.76052 0 232700 -197.76052 -197.76052 2.2924939e-06 6.2060494e-06 2.9628762e-06 -2.2914438e-06 -197.76052 0 232800 -197.76052 -197.76052 -2.7569615e-09 1.8913483e-05 -1.830784e-05 -6.139143e-07 -197.76052 0 232879 -197.76052 -197.76052 2.098532e-08 1.3210859e-08 3.2222524e-08 1.7522577e-08 -197.76052 0 Loop time of 13.7307 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 = -197.757521624 -197.760523181 -197.760523181 Force two-norm initial, final = 0.689413 1.4458e-10 Force max component initial, final = 0.655425 1.03565e-10 Final line search alpha, max atom move = 1 1.03565e-10 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 88.00 Neigh | 0.69008 | 0.69008 | 0.69008 | 0.0 | 5.03 Comm | 0.25355 | 0.25355 | 0.25355 | 0.0 | 1.85 Output | 0.016573 | 0.016573 | 0.016573 | 0.0 | 0.12 Modify | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.16 Other | | 0.6652 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232879 -197.69162 -197.69162 28.26708 -64.520011 -10.851887 160.17314 -197.69162 0 232900 -197.69352 -197.69352 -9.8000674 -7.3406822 -28.370966 6.3114465 -197.69352 0 233000 -197.69374 -197.69374 -0.72757617 -0.3251915 -0.75453306 -1.103004 -197.69374 0 233100 -197.69375 -197.69375 0.027800221 0.11990672 -0.0098521903 -0.026653871 -197.69375 0 233200 -197.69375 -197.69375 -0.0026901054 0.025922145 -0.18413458 0.15014212 -197.69375 0 233300 -197.69375 -197.69375 -0.00085114519 -0.0052784803 0.002697085 2.7959706e-05 -197.69375 0 233400 -197.69375 -197.69375 -0.00076731797 -0.0012656405 0.00022555815 -0.0012618715 -197.69375 0 233500 -197.69375 -197.69375 2.4918238e-06 7.1537909e-07 4.6929451e-06 2.0671473e-06 -197.69375 0 233534 -197.69375 -197.69375 -4.9075248e-06 -1.2826474e-05 4.1293887e-06 -6.0254889e-06 -197.69375 0 Loop time of 11.2927 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.691616058 -197.693754564 -197.693754564 Force two-norm initial, final = 0.566744 4.75202e-08 Force max component initial, final = 0.514846 4.12465e-08 Final line search alpha, max atom move = 1 4.12465e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9274 | 9.9274 | 9.9274 | 0.0 | 87.91 Neigh | 0.58194 | 0.58194 | 0.58194 | 0.0 | 5.15 Comm | 0.21493 | 0.21493 | 0.21493 | 0.0 | 1.90 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.5669 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 233534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233534 -197.63312 -197.63312 21.894652 -68.964669 -6.8420295 141.49065 -197.63312 0 233600 -197.63469 -197.63469 0.12107459 3.019766 2.7480087 -5.4045509 -197.63469 0 233700 -197.63474 -197.63474 -0.65801285 -0.72276691 -1.913769 0.6624974 -197.63474 0 233800 -197.63475 -197.63475 1.0789673 1.1574113 1.3261528 0.75333793 -197.63475 0 233900 -197.63475 -197.63475 -0.094855545 -0.13472508 -0.10782678 -0.042014779 -197.63475 0 234000 -197.63475 -197.63475 0.070347621 0.022992628 0.11523613 0.072814104 -197.63475 0 234100 -197.63475 -197.63475 0.0015534242 -0.0048507619 0.00021761224 0.0092934223 -197.63475 0 234200 -197.63475 -197.63475 -0.0044933086 -0.0038840238 -0.0078120229 -0.0017838791 -197.63475 0 234300 -197.63475 -197.63475 4.2335761e-05 -0.0019198975 0.0012655522 0.00078135251 -197.63475 0 234363 -197.63475 -197.63475 -2.9033596e-07 -8.042548e-06 -1.2628271e-07 7.2978228e-06 -197.63475 0 Loop time of 14.5919 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 = -197.633117491 -197.634746934 -197.634746934 Force two-norm initial, final = 0.515287 3.51864e-08 Force max component initial, final = 0.454895 2.58675e-08 Final line search alpha, max atom move = 1 2.58675e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.5 | 12.5 | 12.5 | 0.0 | 85.66 Neigh | 0.91213 | 0.91213 | 0.91213 | 0.0 | 6.25 Comm | 0.33578 | 0.33578 | 0.33578 | 0.0 | 2.30 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.017995 | 0.017995 | 0.017995 | 0.0 | 0.12 Other | | 0.8262 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 204 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234363 -197.58438 -197.58438 5.3639132 -79.003162 -13.431463 108.52637 -197.58438 0 234400 -197.58534 -197.58534 -2.19045 10.658185 -8.514261 -8.715274 -197.58534 0 234500 -197.5854 -197.5854 1.2471638 1.1829281 1.0419382 1.5166252 -197.5854 0 234600 -197.5854 -197.5854 0.27192267 0.18336266 -0.14982013 0.78222548 -197.5854 0 234700 -197.5854 -197.5854 -0.1294647 -0.11063619 -0.13074143 -0.14701649 -197.5854 0 234800 -197.5854 -197.5854 0.11083229 0.021723779 0.1640962 0.1466769 -197.5854 0 234900 -197.5854 -197.5854 -0.014241616 -0.014402681 -0.042530417 0.014208249 -197.5854 0 235000 -197.5854 -197.5854 -0.0016522983 0.033902725 -0.0070741223 -0.031785497 -197.5854 0 235100 -197.5854 -197.5854 -0.00022646781 -0.00129609 -0.00078983218 0.0014065187 -197.5854 0 235200 -197.5854 -197.5854 -0.00060628136 0.00042929967 0.0010344916 -0.0032826354 -197.5854 0 235300 -197.5854 -197.5854 -2.0025411e-05 -0.00052858086 0.00018098599 0.00028751863 -197.5854 0 235347 -197.5854 -197.5854 2.8264526e-06 1.3128195e-05 9.6187096e-05 -0.00010083593 -197.5854 0 Loop time of 16.8575 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.58437951 -197.585399837 -197.585399837 Force two-norm initial, final = 0.440407 4.56204e-07 Force max component initial, final = 0.348977 3.24185e-07 Final line search alpha, max atom move = 1 3.24185e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 86.55 Neigh | 0.76252 | 0.76252 | 0.76252 | 0.0 | 4.52 Comm | 0.29053 | 0.29053 | 0.29053 | 0.0 | 1.72 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.01 Other | | 1.213 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 153 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235347 -197.54711 -197.54711 20.783824 -35.847727 1.7153397 96.483858 -197.54711 0 235400 -197.54777 -197.54777 0.54213905 1.1910213 2.2619696 -1.8265737 -197.54777 0 235500 -197.54781 -197.54781 0.21152401 0.2427451 0.29303234 0.098794582 -197.54781 0 235600 -197.54781 -197.54781 -0.0063377709 0.033519457 0.0057992975 -0.058332067 -197.54781 0 235700 -197.54781 -197.54781 -0.0013265354 -0.088023474 0.0077100807 0.076333788 -197.54781 0 235800 -197.54781 -197.54781 3.8788321e-05 3.7153066e-05 3.0687495e-05 4.8524401e-05 -197.54781 0 235900 -197.54781 -197.54781 4.7034752e-07 4.6633033e-07 5.0121332e-07 4.434989e-07 -197.54781 0 236000 -197.54781 -197.54781 -4.4184367e-09 -1.1319553e-08 -4.7369041e-10 -1.4620666e-09 -197.54781 0 236100 -197.54781 -197.54781 6.2322118e-10 1.2183299e-10 2.2247505e-09 -4.7691998e-10 -197.54781 0 236200 -197.54781 -197.54781 -1.3555632e-10 3.1333483e-10 1.3379716e-10 -8.5380093e-10 -197.54781 0 236271 -197.54781 -197.54781 5.7140945e-10 3.7062562e-10 9.065812e-10 4.3702152e-10 -197.54781 0 Loop time of 15.7026 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.547105068 -197.547813636 -197.547813636 Force two-norm initial, final = 0.336727 3.62605e-12 Force max component initial, final = 0.310276 2.91573e-12 Final line search alpha, max atom move = 1 2.91573e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.925 | 13.925 | 13.925 | 0.0 | 88.68 Neigh | 0.56319 | 0.56319 | 0.56319 | 0.0 | 3.59 Comm | 0.32228 | 0.32228 | 0.32228 | 0.0 | 2.05 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.01 Other | | 0.8898 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236271 -197.52216 -197.52216 17.90358 -16.493731 -1.2943843 71.498856 -197.52216 0 236300 -197.52249 -197.52249 1.8475457 2.8924375 -1.6366368 4.2868363 -197.52249 0 236400 -197.52252 -197.52252 0.49036905 1.5585573 0.44155392 -0.52900412 -197.52252 0 236500 -197.52253 -197.52253 -0.13860975 -0.58408444 -0.27873853 0.44699371 -197.52253 0 236600 -197.52253 -197.52253 0.057731735 -0.15662403 0.12631944 0.20349979 -197.52253 0 236700 -197.52253 -197.52253 -0.0061449821 -0.010071378 0.0012940391 -0.009657607 -197.52253 0 236800 -197.52253 -197.52253 -0.00028666437 -1.9559103e-05 0.00030224049 -0.0011426745 -197.52253 0 236900 -197.52253 -197.52253 -1.955939e-05 -1.9363028e-05 0.00019558359 -0.00023489873 -197.52253 0 237000 -197.52253 -197.52253 1.5759862e-07 -2.2954776e-05 8.4706292e-06 1.4956943e-05 -197.52253 0 237100 -197.52253 -197.52253 2.442709e-07 2.6542054e-07 2.4486928e-07 2.225229e-07 -197.52253 0 237167 -197.52253 -197.52253 3.1611638e-08 -5.377391e-09 3.959558e-08 6.0616725e-08 -197.52253 0 Loop time of 15.1839 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.522162021 -197.522527142 -197.522527142 Force two-norm initial, final = 0.23991 2.33685e-10 Force max component initial, final = 0.22997 1.94964e-10 Final line search alpha, max atom move = 1 1.94964e-10 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.548 | 13.548 | 13.548 | 0.0 | 89.23 Neigh | 0.52257 | 0.52257 | 0.52257 | 0.0 | 3.44 Comm | 0.27876 | 0.27876 | 0.27876 | 0.0 | 1.84 Output | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.11 Modify | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.01 Other | | 0.8158 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 101 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 : 237167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237167 -197.50906 -197.50906 3.4166486 -28.514522 -0.12254994 38.887018 -197.50906 0 237200 -197.50915 -197.50915 1.5013958 3.5038526 5.4972566 -4.4969218 -197.50915 0 237300 -197.50917 -197.50917 1.056389 0.17888037 1.0096648 1.9806219 -197.50917 0 237400 -197.50918 -197.50918 0.0624759 0.1656208 0.30877961 -0.28697271 -197.50918 0 237500 -197.50918 -197.50918 -0.31125565 0.065965012 -0.091606385 -0.90812559 -197.50918 0 237600 -197.50918 -197.50918 0.018295394 0.064521614 0.11677081 -0.12640624 -197.50918 0 237700 -197.50918 -197.50918 0.03469064 0.018673405 0.069147829 0.016250686 -197.50918 0 237800 -197.50918 -197.50918 0.0033506683 0.0063207958 -0.010237111 0.01396832 -197.50918 0 237900 -197.50918 -197.50918 0.00020595701 0.00024015299 0.00020252406 0.00017519397 -197.50918 0 238000 -197.50918 -197.50918 7.2882839e-08 1.4484303e-06 -7.2094848e-07 -5.0883326e-07 -197.50918 0 238100 -197.50918 -197.50918 2.6959719e-08 4.2733347e-08 4.8475169e-09 3.3298292e-08 -197.50918 0 238156 -197.50918 -197.50918 7.9983445e-10 2.9966617e-10 1.0533427e-09 1.0464944e-09 -197.50918 0 Loop time of 16.9852 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.509064808 -197.509180348 -197.509180348 Force two-norm initial, final = 0.156499 6.58905e-12 Force max component initial, final = 0.125094 3.38861e-12 Final line search alpha, max atom move = 1 3.38861e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.875 | 14.875 | 14.875 | 0.0 | 87.58 Neigh | 0.81134 | 0.81134 | 0.81134 | 0.0 | 4.78 Comm | 0.47961 | 0.47961 | 0.47961 | 0.0 | 2.82 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.13 Other | | 0.7966 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 172 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238156 -197.50903 -197.50903 -2.9859292 2.9815874 -6.4684987 -5.4708764 -197.50903 0 238200 -197.50904 -197.50904 -0.35998437 -1.1788439 0.01810143 0.080789309 -197.50904 0 238300 -197.50904 -197.50904 -0.064770352 -0.20019933 -0.063676114 0.069564386 -197.50904 0 238400 -197.50905 -197.50905 -0.023705943 0.012251746 -0.0040201697 -0.079349404 -197.50905 0 238500 -197.50905 -197.50905 -0.067153108 -0.013322986 0.026393119 -0.21452946 -197.50905 0 238600 -197.50905 -197.50905 0.033370653 0.0199195 0.017386394 0.062806065 -197.50905 0 238700 -197.50905 -197.50905 0.0011492874 0.00063540944 -0.0036652089 0.0064776617 -197.50905 0 238800 -197.50905 -197.50905 0.001528672 -0.0053209428 0.0021571593 0.0077497996 -197.50905 0 238900 -197.50905 -197.50905 -0.00096483219 -0.0010819129 -0.00086087545 -0.00095170825 -197.50905 0 239000 -197.50905 -197.50905 1.0104394e-06 3.2531985e-06 -1.3134606e-06 1.0915801e-06 -197.50905 0 239100 -197.50905 -197.50905 -9.9673768e-10 -1.3088189e-09 4.4059704e-09 -6.0873645e-09 -197.50905 0 239200 -197.50905 -197.50905 1.1121406e-10 1.332305e-09 2.1060161e-10 -1.2092644e-09 -197.50905 0 239222 -197.50905 -197.50905 -5.6980156e-10 -5.9104682e-10 -1.6479703e-10 -9.5356083e-10 -197.50905 0 Loop time of 17.5825 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.509028517 -197.509045858 -197.509045858 Force two-norm initial, final = 0.0299097 4.2058e-12 Force max component initial, final = 0.0208097 3.06767e-12 Final line search alpha, max atom move = 1 3.06767e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.218 | 16.218 | 16.218 | 0.0 | 92.24 Neigh | 0.069949 | 0.069949 | 0.069949 | 0.0 | 0.40 Comm | 0.24958 | 0.24958 | 0.24958 | 0.0 | 1.42 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022534 | 0.022534 | 0.022534 | 0.0 | 0.13 Other | | 1.022 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 239222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239222 -197.52205 -197.52205 -0.29541098 20.308663 -6.0041202 -15.190776 -197.52205 0 239300 -197.52212 -197.52212 0.5175629 0.5600768 0.96394362 0.028668271 -197.52212 0 239400 -197.52212 -197.52212 0.02127317 -0.040524036 0.050120526 0.054223019 -197.52212 0 239500 -197.52212 -197.52212 -0.13681554 -0.17931854 -0.12971741 -0.10141067 -197.52212 0 239600 -197.52212 -197.52212 0.11386176 0.041891304 0.20445141 0.095242567 -197.52212 0 239700 -197.52212 -197.52212 0.0021224939 0.014859836 -0.002954702 -0.0055376523 -197.52212 0 239800 -197.52212 -197.52212 0.00056131868 0.00067707131 0.0016533006 -0.00064641586 -197.52212 0 239900 -197.52212 -197.52212 0.0030371654 -0.0034237429 0.0028875271 0.0096477119 -197.52212 0 239975 -197.52212 -197.52212 -0.0005470964 0.002139773 0.0010318554 -0.0048129176 -197.52212 0 Loop time of 12.5471 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.522050902 -197.522123051 -197.522123051 Force two-norm initial, final = 0.0861227 1.7303e-05 Force max component initial, final = 0.0653334 1.54835e-05 Final line search alpha, max atom move = 1 1.54835e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.46 | 11.46 | 11.46 | 0.0 | 91.34 Neigh | 0.28431 | 0.28431 | 0.28431 | 0.0 | 2.27 Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 1.50 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.017841 | 0.017841 | 0.017841 | 0.0 | 0.14 Other | | 0.5969 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 239975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239975 -197.54728 -197.54728 -5.9586324 28.909929 9.0531636 -55.83899 -197.54728 0 240000 -197.54752 -197.54752 12.017178 12.116921 14.037152 9.8974606 -197.54752 0 240100 -197.54755 -197.54755 0.43808849 0.21859772 0.48555857 0.61010918 -197.54755 0 240200 -197.54755 -197.54755 -0.013987902 -0.23524164 0.07110772 0.12217021 -197.54755 0 240300 -197.54755 -197.54755 0.00080080911 0.00065034024 0.0013144267 0.00043766037 -197.54755 0 240400 -197.54755 -197.54755 4.3188759e-06 1.1297381e-05 -1.0257902e-06 2.6850366e-06 -197.54755 0 240500 -197.54755 -197.54755 5.4798781e-07 1.6606743e-07 4.1154899e-08 1.4367411e-06 -197.54755 0 240520 -197.54755 -197.54755 -9.2357175e-08 -1.5059237e-07 -4.5086758e-08 -8.1392395e-08 -197.54755 0 Loop time of 9.25446 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 = -197.547279567 -197.547546941 -197.547546941 Force two-norm initial, final = 0.207949 6.46711e-10 Force max component initial, final = 0.179633 4.84384e-10 Final line search alpha, max atom move = 1 4.84384e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.209 | 8.209 | 8.209 | 0.0 | 88.70 Neigh | 0.37785 | 0.37785 | 0.37785 | 0.0 | 4.08 Comm | 0.27223 | 0.27223 | 0.27223 | 0.0 | 2.94 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.01 Other | | 0.3941 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 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 : 240520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240520 -197.58394 -197.58394 -8.0539463 40.280356 13.905711 -78.347906 -197.58394 0 240600 -197.58454 -197.58454 3.7895561 -2.5280286 4.5601273 9.3365695 -197.58454 0 240700 -197.58458 -197.58458 1.8369884 1.8272985 1.8066623 1.8770044 -197.58458 0 240800 -197.5846 -197.5846 -1.0875507 -4.3762125 0.48619868 0.62736158 -197.5846 0 240900 -197.5846 -197.5846 -0.075102523 0.048937447 -0.094035503 -0.18020951 -197.5846 0 241000 -197.5846 -197.5846 -0.061415545 -0.18174755 -0.032267134 0.029768048 -197.5846 0 241100 -197.5846 -197.5846 -0.13218575 -0.18170476 -0.042266648 -0.17258586 -197.5846 0 241200 -197.5846 -197.5846 -0.08281435 -0.13260567 -0.066186307 -0.049651073 -197.5846 0 241300 -197.5846 -197.5846 0.046255321 0.10336391 -0.064553998 0.099956055 -197.5846 0 241400 -197.5846 -197.5846 5.6672427e-05 0.00011529932 0.00014700422 -9.228626e-05 -197.5846 0 241500 -197.5846 -197.5846 6.4182219e-06 1.650188e-05 -2.0639475e-05 2.3392261e-05 -197.5846 0 241600 -197.5846 -197.5846 1.4091863e-05 2.1697707e-05 1.0128501e-05 1.044938e-05 -197.5846 0 241612 -197.5846 -197.5846 3.4605832e-06 3.6785285e-06 3.8432316e-06 2.8599896e-06 -197.5846 0 Loop time of 18.6993 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.583941982 -197.58459812 -197.58459812 Force two-norm initial, final = 0.292336 2.52751e-08 Force max component initial, final = 0.252028 1.23614e-08 Final line search alpha, max atom move = 1 1.23614e-08 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 88.92 Neigh | 0.99156 | 0.99156 | 0.99156 | 0.0 | 5.30 Comm | 0.24948 | 0.24948 | 0.24948 | 0.0 | 1.33 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.12 Other | | 0.8087 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 194 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241612 -197.63165 -197.63165 -12.921065 55.468165 21.760991 -115.99235 -197.63165 0 241700 -197.63268 -197.63268 6.5681755 8.1214628 -0.42429314 12.007357 -197.63268 0 241800 -197.63275 -197.63275 -3.3765414 -2.5839989 -1.8516766 -5.6939487 -197.63275 0 241900 -197.63277 -197.63277 0.16916536 0.83887009 0.67857279 -1.0099468 -197.63277 0 242000 -197.63278 -197.63278 -0.04787666 -0.1772633 0.10926773 -0.075634409 -197.63278 0 242100 -197.63278 -197.63278 -0.0047766626 -0.040487755 -0.087123256 0.11328102 -197.63278 0 242200 -197.63278 -197.63278 -0.0062478728 -0.0093046746 -0.01292416 0.0034852164 -197.63278 0 242300 -197.63278 -197.63278 0.00012286967 3.8381958e-06 0.0013776836 -0.0010129128 -197.63278 0 242400 -197.63278 -197.63278 7.1512901e-07 1.4820871e-06 1.2684211e-06 -6.0512119e-07 -197.63278 0 242477 -197.63278 -197.63278 8.150451e-08 -1.9017837e-08 1.6785825e-07 9.567312e-08 -197.63278 0 Loop time of 16.3158 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.631652587 -197.632776995 -197.632776995 Force two-norm initial, final = 0.425636 6.25388e-10 Force max component initial, final = 0.37307 5.39802e-10 Final line search alpha, max atom move = 1 5.39802e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.035 | 13.035 | 13.035 | 0.0 | 79.89 Neigh | 2.0406 | 2.0406 | 2.0406 | 0.0 | 12.51 Comm | 0.4247 | 0.4247 | 0.4247 | 0.0 | 2.60 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.01 Other | | 0.8135 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 416 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242477 -197.68886 -197.68886 -28.830222 54.982998 5.5472385 -147.0209 -197.68886 0 242500 -197.69039 -197.69039 4.6843175 -0.9879198 4.6891776 10.351695 -197.69039 0 242600 -197.69053 -197.69053 0.13097206 0.25657695 -0.34908549 0.48542473 -197.69053 0 242700 -197.69054 -197.69054 0.14165744 0.60029579 0.18672237 -0.36204584 -197.69054 0 242800 -197.69054 -197.69054 -0.44051409 -0.573151 -0.071964806 -0.67642645 -197.69054 0 242900 -197.69054 -197.69054 -0.00070061634 0.00091979214 0.0012511616 -0.0042728027 -197.69054 0 243000 -197.69054 -197.69054 -4.8054523e-06 1.4599576e-06 1.6305222e-05 -3.2181536e-05 -197.69054 0 243100 -197.69054 -197.69054 -3.094003e-06 -1.5345776e-05 3.251731e-06 2.8120361e-06 -197.69054 0 243200 -197.69054 -197.69054 6.0412308e-08 6.0138245e-08 7.0127283e-08 5.0971395e-08 -197.69054 0 243300 -197.69054 -197.69054 2.901948e-09 9.2117019e-09 5.5772504e-09 -6.0831084e-09 -197.69054 0 243318 -197.69054 -197.69054 -1.3525588e-09 -4.9857663e-09 -1.6594154e-09 2.5875054e-09 -197.69054 0 Loop time of 14.394 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.688862129 -197.690535727 -197.690535727 Force two-norm initial, final = 0.512969 1.95892e-11 Force max component initial, final = 0.47279 1.60264e-11 Final line search alpha, max atom move = 1 1.60264e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.671 | 12.671 | 12.671 | 0.0 | 88.03 Neigh | 0.4665 | 0.4665 | 0.4665 | 0.0 | 3.24 Comm | 0.36776 | 0.36776 | 0.36776 | 0.0 | 2.55 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.15 Other | | 0.8661 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 243318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243318 -197.75374 -197.75374 -28.598057 60.960711 10.17642 -156.9313 -197.75374 0 243400 -197.75574 -197.75574 3.4084274 4.3585415 3.7312083 2.1355326 -197.75574 0 243500 -197.75581 -197.75581 1.2782349 2.2438591 5.2340292 -3.6431837 -197.75581 0 243600 -197.75582 -197.75582 1.6471602 1.6163411 2.25908 1.0660593 -197.75582 0 243700 -197.75582 -197.75582 0.4507769 0.33008166 0.47496306 0.54728599 -197.75582 0 243800 -197.75582 -197.75582 0.0075797121 -0.0039669467 0.0096847774 0.017021306 -197.75582 0 243900 -197.75582 -197.75582 0.0079631872 0.012304653 0.0063519021 0.0052330067 -197.75582 0 244000 -197.75582 -197.75582 0.023754229 0.045301811 0.046859085 -0.020898208 -197.75582 0 244100 -197.75582 -197.75582 0.00013752681 0.0010729702 -5.4987605e-05 -0.00060540212 -197.75582 0 244200 -197.75582 -197.75582 5.9738587e-05 3.4529219e-05 8.577984e-05 5.8906701e-05 -197.75582 0 244300 -197.75582 -197.75582 6.6441332e-07 5.4993398e-07 7.5068466e-07 6.9262131e-07 -197.75582 0 244383 -197.75582 -197.75582 1.1137361e-08 -6.921859e-09 2.0441704e-08 1.9892238e-08 -197.75582 0 Loop time of 19.0111 on 1 procs for 1065 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.753735516 -197.755821233 -197.755821233 Force two-norm initial, final = 0.55172 9.8833e-11 Force max component initial, final = 0.504543 6.57099e-11 Final line search alpha, max atom move = 1 6.57099e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.984 | 15.984 | 15.984 | 0.0 | 84.08 Neigh | 1.4893 | 1.4893 | 1.4893 | 0.0 | 7.83 Comm | 0.55409 | 0.55409 | 0.55409 | 0.0 | 2.91 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.09 Modify | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.01 Other | | 0.9648 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 322 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244383 -197.82435 -197.82435 -48.701476 51.072027 1.3158645 -198.49232 -197.82435 0 244400 -197.82662 -197.82662 39.398712 48.001062 -7.1402705 77.335345 -197.82662 0 244500 -197.82718 -197.82718 5.638324 7.0873132 7.4030574 2.4246014 -197.82718 0 244600 -197.82726 -197.82726 -0.12316739 -0.50343001 -0.51733526 0.6512631 -197.82726 0 244700 -197.82727 -197.82727 -0.19636951 -0.16386596 -0.24094627 -0.18429631 -197.82727 0 244800 -197.82728 -197.82728 0.22381118 0.35856598 0.23201628 0.080851284 -197.82728 0 244900 -197.82728 -197.82728 -0.02914997 -0.15453903 -0.15930369 0.22639281 -197.82728 0 245000 -197.82728 -197.82728 -0.21386983 -0.22838167 -0.15313469 -0.26009312 -197.82728 0 245100 -197.82728 -197.82728 0.01537716 0.020107707 -0.0078692341 0.033893007 -197.82728 0 245200 -197.82728 -197.82728 0.009834114 0.0032165681 0.020563988 0.0057217853 -197.82728 0 245300 -197.82728 -197.82728 0.00074655641 0.001047495 0.0011735262 1.8648039e-05 -197.82728 0 245400 -197.82728 -197.82728 1.2173104e-05 1.7450745e-05 3.7462717e-06 1.5322296e-05 -197.82728 0 245412 -197.82728 -197.82728 7.081479e-06 6.6272281e-06 7.7745823e-06 6.8426266e-06 -197.82728 0 Loop time of 18.6582 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 = -197.824345524 -197.827275738 -197.827275738 Force two-norm initial, final = 0.668608 6.47273e-08 Force max component initial, final = 0.638016 2.49829e-08 Final line search alpha, max atom move = 1 2.49829e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.677 | 15.677 | 15.677 | 0.0 | 84.02 Neigh | 1.7481 | 1.7481 | 1.7481 | 0.0 | 9.37 Comm | 0.39667 | 0.39667 | 0.39667 | 0.0 | 2.13 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 0.8335 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 366 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245412 -197.89969 -197.89969 -41.220964 57.764248 10.139971 -191.56711 -197.89969 0 245500 -197.90269 -197.90269 -1.5683873 -4.6121191 -10.482168 10.389125 -197.90269 0 245600 -197.90284 -197.90284 3.9557945 7.6874057 6.3393724 -2.1593947 -197.90284 0 245700 -197.90288 -197.90288 2.3137502 3.5624626 3.7000226 -0.32123454 -197.90288 0 245800 -197.90291 -197.90291 -0.72501735 -0.67293795 -1.0226094 -0.47950472 -197.90291 0 245900 -197.90291 -197.90291 1.0844802 1.197862 0.88105094 1.1745276 -197.90291 0 246000 -197.90291 -197.90291 -0.012620423 0.0065936345 0.024240219 -0.068695123 -197.90291 0 246100 -197.90291 -197.90291 -0.014178456 -0.00016248928 -0.0079829522 -0.034389926 -197.90291 0 246200 -197.90291 -197.90291 7.4933728e-05 0.00010837018 0.00015144429 -3.5013289e-05 -197.90291 0 246300 -197.90291 -197.90291 4.8332829e-07 1.9820227e-07 7.2316524e-07 5.2861737e-07 -197.90291 0 246400 -197.90291 -197.90291 7.8366393e-09 1.2083714e-08 3.8774078e-09 7.548796e-09 -197.90291 0 246486 -197.90291 -197.90291 6.8614612e-10 1.7973574e-10 1.7279252e-10 1.7059101e-09 -197.90291 0 Loop time of 20.3889 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.899686129 -197.902914669 -197.902914669 Force two-norm initial, final = 0.654491 9.49019e-12 Force max component initial, final = 0.615537 5.4825e-12 Final line search alpha, max atom move = 1 5.4825e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.264 | 16.264 | 16.264 | 0.0 | 79.77 Neigh | 2.6978 | 2.6978 | 2.6978 | 0.0 | 13.23 Comm | 0.44016 | 0.44016 | 0.44016 | 0.0 | 2.16 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.11 Other | | 0.9636 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 556 Dangerous builds = 469 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246486 -197.97742 -197.97742 -33.317508 51.563337 25.973369 -177.48923 -197.97742 0 246500 -197.97954 -197.97954 3.7920924 16.87534 -23.591409 18.092347 -197.97954 0 246600 -197.98022 -197.98022 9.4424407 7.7908227 4.8675774 15.668922 -197.98022 0 246700 -197.98031 -197.98031 1.4482687 2.8291915 2.7785108 -1.2628963 -197.98031 0 246800 -197.98033 -197.98033 3.2302283 4.4267603 4.2828182 0.98110648 -197.98033 0 246900 -197.98034 -197.98034 1.5742634 2.8363861 -0.19094035 2.0773445 -197.98034 0 247000 -197.98035 -197.98035 0.1372026 0.20636227 0.043661069 0.16158444 -197.98035 0 247100 -197.98035 -197.98035 -0.26069842 -0.24301475 -0.32698892 -0.21209157 -197.98035 0 247200 -197.98035 -197.98035 -0.047032401 -0.039526202 -0.042687122 -0.05888388 -197.98035 0 247265 -197.98035 -197.98035 0.005416288 0.0067482718 0.0060308809 0.0034697113 -197.98035 0 Loop time of 15.4043 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.977420222 -197.980346309 -197.980346309 Force two-norm initial, final = 0.610749 4.09456e-05 Force max component initial, final = 0.570084 2.1664e-05 Final line search alpha, max atom move = 1 2.1664e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 78.00 Neigh | 2.2915 | 2.2915 | 2.2915 | 0.0 | 14.88 Comm | 0.4026 | 0.4026 | 0.4026 | 0.0 | 2.61 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.6936 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 524 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247265 -198.05246 -198.05246 -41.366484 44.183428 21.508437 -189.79132 -198.05246 0 247300 -198.05506 -198.05506 0.26164593 1.1919199 -4.3320563 3.9250741 -198.05506 0 247400 -198.05535 -198.05535 -2.5923057 2.9631312 -0.4099912 -10.330057 -198.05535 0 247500 -198.05538 -198.05538 0.33382868 0.49887245 0.46346371 0.039149867 -198.05538 0 247600 -198.05538 -198.05538 -0.19249388 0.12942811 -0.30678494 -0.40012482 -198.05538 0 247700 -198.05538 -198.05538 -0.031023594 -0.043098672 -0.036144785 -0.013827324 -198.05538 0 247800 -198.05538 -198.05538 -0.012771963 -0.015726995 0.0080694697 -0.030658364 -198.05538 0 247900 -198.05538 -198.05538 -0.017939868 -0.0073355986 -0.010878037 -0.035605969 -198.05538 0 248000 -198.05538 -198.05538 -3.4258003e-06 -4.0122126e-05 -6.9452445e-05 9.929717e-05 -198.05538 0 248100 -198.05538 -198.05538 -7.153593e-09 -4.2450052e-07 3.8096016e-07 2.2079576e-08 -198.05538 0 248200 -198.05538 -198.05538 4.3072914e-09 1.5512036e-08 -1.0188872e-08 7.5987113e-09 -198.05538 0 248300 -198.05538 -198.05538 -5.2038148e-10 2.7043461e-11 -1.3518588e-09 -2.3632911e-10 -198.05538 0 248396 -198.05538 -198.05538 -2.0721904e-10 -6.4275554e-11 -2.4849046e-10 -3.088911e-10 -198.05538 0 Loop time of 19.4257 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.052463333 -198.055378022 -198.055378022 Force two-norm initial, final = 0.639572 1.40846e-12 Force max component initial, final = 0.609424 9.92106e-13 Final line search alpha, max atom move = 1 9.92106e-13 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.061 | 17.061 | 17.061 | 0.0 | 87.82 Neigh | 0.78401 | 0.78401 | 0.78401 | 0.0 | 4.04 Comm | 0.48611 | 0.48611 | 0.48611 | 0.0 | 2.50 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.20 Other | | 1.056 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248396 -198.12027 -198.12027 -34.853205 21.499587 29.731543 -155.79075 -198.12027 0 248400 -198.12161 -198.12161 47.908107 50.588907 47.265017 45.870397 -198.12161 0 248500 -198.12235 -198.12235 4.2767449 2.6807897 2.069423 8.0800219 -198.12235 0 248600 -198.12245 -198.12245 2.1926261 5.1128962 5.3541809 -3.8891988 -198.12245 0 248700 -198.12248 -198.12248 -0.25434708 -0.52729427 -0.55966499 0.32391802 -198.12248 0 248800 -198.12248 -198.12248 0.041346768 0.0043113764 0.028419322 0.091309605 -198.12248 0 248900 -198.12248 -198.12248 -0.0096485857 -0.010240259 -0.0082540064 -0.010451492 -198.12248 0 249000 -198.12248 -198.12248 0.00060637023 0.0013603485 0.0021375647 -0.0016788025 -198.12248 0 249100 -198.12248 -198.12248 -8.327062e-05 -0.00021819135 -0.00018842603 0.00015680552 -198.12248 0 249130 -198.12248 -198.12248 5.946785e-08 5.7137845e-07 2.8549683e-07 -6.7847173e-07 -198.12248 0 Loop time of 14.1033 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.120267193 -198.122480388 -198.122480388 Force two-norm initial, final = 0.523579 3.23625e-08 Force max component initial, final = 0.500103 7.58694e-09 Final line search alpha, max atom move = 0.5 3.79347e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 78.01 Neigh | 1.9622 | 1.9622 | 1.9622 | 0.0 | 13.91 Comm | 0.43479 | 0.43479 | 0.43479 | 0.0 | 3.08 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.042184 | 0.042184 | 0.042184 | 0.0 | 0.30 Other | | 0.6622 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 420 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249130 -198.17628 -198.17628 -32.821578 -3.4014446 34.291003 -129.35429 -198.17628 0 249200 -198.17766 -198.17766 6.0243013 11.872806 11.977071 -5.7769726 -198.17766 0 249300 -198.17777 -198.17777 -0.35676633 -1.7181844 -2.7357802 3.3836656 -198.17777 0 249400 -198.17781 -198.17781 3.2838746 3.4083876 3.2522642 3.1909722 -198.17781 0 249500 -198.17783 -198.17783 0.71713408 0.73798228 0.16614896 1.247271 -198.17783 0 249600 -198.17783 -198.17783 0.072232099 -0.12963876 0.072562757 0.2737723 -198.17783 0 249700 -198.17783 -198.17783 0.12206217 0.12584851 0.017990414 0.2223476 -198.17783 0 249800 -198.17783 -198.17783 -0.01843813 -0.047470769 -0.07139737 0.063553749 -198.17783 0 249900 -198.17783 -198.17783 0.063272784 -0.27050556 0.33153874 0.12878518 -198.17783 0 250000 -198.17783 -198.17783 0.010199682 0.016798317 0.016415009 -0.0026142793 -198.17783 0 250100 -198.17783 -198.17783 -0.012726678 -0.0096940273 -0.0093879656 -0.019098042 -198.17783 0 250200 -198.17783 -198.17783 -0.00084680806 -0.021935657 -0.019421809 0.038817042 -198.17783 0 250300 -198.17783 -198.17783 -3.6789855e-05 0.00025116508 2.3710103e-05 -0.00038524475 -198.17783 0 250305 -198.17783 -198.17783 4.3349772e-05 5.2249716e-05 4.8979325e-05 2.8820274e-05 -198.17783 0 Loop time of 21.4283 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17627881 -198.177833158 -198.177833158 Force two-norm initial, final = 0.437751 3.14585e-07 Force max component initial, final = 0.415142 1.67644e-07 Final line search alpha, max atom move = 1 1.67644e-07 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.736 | 17.736 | 17.736 | 0.0 | 82.77 Neigh | 1.9215 | 1.9215 | 1.9215 | 0.0 | 8.97 Comm | 0.59525 | 0.59525 | 0.59525 | 0.0 | 2.78 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.01 Other | | 1.172 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23250 ave 23250 max 23250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23250 Ave neighs/atom = 200.431 Neighbor list builds = 442 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250305 -198.21784 -198.21784 -20.826726 -19.712792 47.007443 -89.774829 -198.21784 0 250400 -198.21864 -198.21864 0.53703589 -5.0123945 -1.0638309 7.6873331 -198.21864 0 250500 -198.21865 -198.21865 -0.05617528 -0.33290779 -0.089531173 0.25391312 -198.21865 0 250600 -198.21865 -198.21865 -0.2293196 -0.26092039 -0.074068204 -0.35297019 -198.21865 0 250700 -198.21865 -198.21865 -0.081255697 -0.10758811 0.024495591 -0.16067457 -198.21865 0 250800 -198.21865 -198.21865 0.024116614 0.02297994 0.017750733 0.031619169 -198.21865 0 250900 -198.21865 -198.21865 0.00058198982 0.00049790677 0.00088321898 0.0003648437 -198.21865 0 250973 -198.21865 -198.21865 1.0092851e-06 6.022497e-07 -4.8158775e-06 7.2414832e-06 -198.21865 0 Loop time of 11.3089 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 = -198.217841193 -198.218647841 -198.218647841 Force two-norm initial, final = 0.336822 6.02114e-08 Force max component initial, final = 0.288056 2.32386e-08 Final line search alpha, max atom move = 1 2.32386e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.194 | 10.194 | 10.194 | 0.0 | 90.14 Neigh | 0.34874 | 0.34874 | 0.34874 | 0.0 | 3.08 Comm | 0.26978 | 0.26978 | 0.26978 | 0.0 | 2.39 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.4948 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23301 ave 23301 max 23301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23301 Ave neighs/atom = 200.871 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 : 250973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250973 -198.24232 -198.24232 -10.59068 -36.194679 56.29531 -51.87267 -198.24232 0 251000 -198.24258 -198.24258 -1.7743088 -2.3775419 -1.2154671 -1.7299173 -198.24258 0 251100 -198.24262 -198.24262 -0.071016699 -0.069174426 0.32013633 -0.464012 -198.24262 0 251200 -198.24262 -198.24262 -0.16191753 -0.0017171251 -0.14039304 -0.34364243 -198.24262 0 251300 -198.24262 -198.24262 -0.25589153 -0.22597311 -0.35405723 -0.18764425 -198.24262 0 251400 -198.24262 -198.24262 -0.00084548715 -0.0010690581 0.0018870614 -0.0033544648 -198.24262 0 251500 -198.24262 -198.24262 -0.0014021573 -0.001184199 -0.0030822875 6.0014736e-05 -198.24262 0 251600 -198.24262 -198.24262 -0.0002849406 -0.00052737198 -0.00011456645 -0.00021288336 -198.24262 0 251700 -198.24262 -198.24262 -0.00015383456 -0.00033454198 -0.00027835808 0.00015139638 -198.24262 0 251772 -198.24262 -198.24262 -5.4567031e-09 -2.7391924e-08 4.7355788e-08 -3.6333973e-08 -198.24262 0 Loop time of 13.5347 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242319355 -198.242622009 -198.242622009 Force two-norm initial, final = 0.274013 2.2617e-10 Force max component initial, final = 0.180608 1.51881e-10 Final line search alpha, max atom move = 1 1.51881e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.178 | 12.178 | 12.178 | 0.0 | 89.98 Neigh | 0.41919 | 0.41919 | 0.41919 | 0.0 | 3.10 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.79 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.01 Other | | 0.8283 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23314 ave 23314 max 23314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23314 Ave neighs/atom = 200.983 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 : 251772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251772 -198.24966 -198.24966 -3.2291866 -55.488104 60.918443 -15.117899 -198.24966 0 251800 -198.24974 -198.24974 0.41521725 -0.26099968 1.892283 -0.38563156 -198.24974 0 251900 -198.24974 -198.24974 0.034321704 0.021423526 0.018771495 0.062770091 -198.24974 0 252000 -198.24974 -198.24974 0.082756272 0.06057818 0.048622475 0.13906816 -198.24974 0 252100 -198.24974 -198.24974 -0.066567642 -0.0715192 -0.11755386 -0.010629871 -198.24974 0 252200 -198.24974 -198.24974 1.7121756e-05 -0.0007820715 -0.0022401187 0.0030735554 -198.24974 0 252300 -198.24974 -198.24974 -3.8312522e-06 -0.00016311144 3.1418504e-05 0.00012019918 -198.24974 0 252400 -198.24974 -198.24974 2.9289923e-07 7.9463412e-07 4.2953446e-07 -3.4547089e-07 -198.24974 0 252500 -198.24974 -198.24974 6.1911566e-09 3.9166231e-08 -7.187552e-08 5.1282759e-08 -198.24974 0 252550 -198.24974 -198.24974 1.3542075e-07 3.1971174e-08 2.5006886e-07 1.2422221e-07 -198.24974 0 Loop time of 12.7892 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249660961 -198.249742162 -198.249742162 Force two-norm initial, final = 0.269037 9.06999e-10 Force max component initial, final = 0.195427 8.01986e-10 Final line search alpha, max atom move = 1 8.01986e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 91.79 Neigh | 0.07093 | 0.07093 | 0.07093 | 0.0 | 0.55 Comm | 0.25501 | 0.25501 | 0.25501 | 0.0 | 1.99 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.022121 | 0.022121 | 0.022121 | 0.0 | 0.17 Other | | 0.7017 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23177 ave 23177 max 23177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23177 Ave neighs/atom = 199.802 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 : 252550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252550 -198.24178 -198.24178 3.4451335 -70.363307 63.081073 17.617634 -198.24178 0 252600 -198.24188 -198.24188 -0.17472647 -0.14784845 -0.033325271 -0.34300568 -198.24188 0 252700 -198.24188 -198.24188 -0.19455442 -0.45629963 -0.34834389 0.22098025 -198.24188 0 252800 -198.24188 -198.24188 -0.063927063 -0.10764936 -0.11159903 0.027467197 -198.24188 0 252900 -198.24188 -198.24188 -0.15284215 -0.23918157 -0.3062759 0.086931008 -198.24188 0 253000 -198.24188 -198.24188 -0.00096686275 -0.0018918842 -0.00042242606 -0.00058627802 -198.24188 0 253100 -198.24188 -198.24188 -4.1410241e-06 -2.0609721e-05 -5.187929e-05 6.0065938e-05 -198.24188 0 253200 -198.24188 -198.24188 -1.3802859e-06 -9.1425951e-07 -6.898288e-07 -2.5367695e-06 -198.24188 0 253242 -198.24188 -198.24188 -1.3964387e-07 -2.8561871e-07 -1.8718664e-07 5.3873736e-08 -198.24188 0 Loop time of 11.4697 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.241775583 -198.241879103 -198.241879103 Force two-norm initial, final = 0.308665 1.11338e-09 Force max component initial, final = 0.225722 9.16568e-10 Final line search alpha, max atom move = 1 9.16568e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 91.32 Neigh | 0.15395 | 0.15395 | 0.15395 | 0.0 | 1.34 Comm | 0.17856 | 0.17856 | 0.17856 | 0.0 | 1.56 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.062421 | 0.062421 | 0.062421 | 0.0 | 0.54 Other | | 0.6001 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 253242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253242 -198.21888 -198.21888 10.117859 -1.2678619 -18.974128 50.595567 -198.21888 0 253300 -198.21911 -198.21911 -1.2961571 -1.2764534 -0.61700812 -1.9950097 -198.21911 0 253400 -198.21912 -198.21912 -0.85498139 0.35284444 -0.55175952 -2.3660291 -198.21912 0 253500 -198.21913 -198.21913 -0.1569888 -0.12019533 -0.041146379 -0.30962469 -198.21913 0 253600 -198.21913 -198.21913 -0.010235817 -0.03227004 0.037060205 -0.035497616 -198.21913 0 253700 -198.21913 -198.21913 -0.0026070679 -0.0064936107 -0.0029045132 0.0015769202 -198.21913 0 253800 -198.21913 -198.21913 -0.0048917469 -0.014731489 0.00072573987 -0.00066949152 -198.21913 0 253900 -198.21913 -198.21913 -6.4119568e-05 6.2778806e-05 -0.0001928786 -6.2258904e-05 -198.21913 0 253971 -198.21913 -198.21913 -1.7918449e-07 -3.4428954e-05 -6.1363611e-06 4.0027762e-05 -198.21913 0 Loop time of 12.322 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218876028 -198.21912557 -198.21912557 Force two-norm initial, final = 0.176821 1.89514e-07 Force max component initial, final = 0.162312 1.28398e-07 Final line search alpha, max atom move = 1 1.28398e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 88.89 Neigh | 0.44335 | 0.44335 | 0.44335 | 0.0 | 3.60 Comm | 0.27306 | 0.27306 | 0.27306 | 0.0 | 2.22 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.01 Other | | 0.651 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23129 ave 23129 max 23129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23129 Ave neighs/atom = 199.388 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 : 253971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253971 -198.19531 -198.19531 4.3072665 -90.792503 56.901905 46.812397 -198.19531 0 254000 -198.1956 -198.1956 -0.62369188 -1.4538202 -0.038090108 -0.37916538 -198.1956 0 254100 -198.19563 -198.19563 0.17793386 0.27628481 -0.49732364 0.75484041 -198.19563 0 254200 -198.19563 -198.19563 0.01159658 -0.033642742 0.015159001 0.05327348 -198.19563 0 254300 -198.19563 -198.19563 0.015714562 0.018195865 0.0069488851 0.021998936 -198.19563 0 254400 -198.19563 -198.19563 0.0001675008 0.0002266069 8.3001824e-05 0.00019289368 -198.19563 0 254422 -198.19563 -198.19563 4.2173477e-05 0.0014056721 -0.00091460406 -0.00036454763 -198.19563 0 Loop time of 7.65051 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195309384 -198.195627278 -198.195627278 Force two-norm initial, final = 0.376793 5.52284e-06 Force max component initial, final = 0.291282 4.51161e-06 Final line search alpha, max atom move = 1 4.51161e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9478 | 6.9478 | 6.9478 | 0.0 | 90.81 Neigh | 0.19383 | 0.19383 | 0.19383 | 0.0 | 2.53 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 1.61 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.3842 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 254422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254422 -198.16497 -198.16497 7.3705199 -94.097535 54.016133 62.192961 -198.16497 0 254500 -198.16544 -198.16544 0.86768731 0.7671342 0.61613331 1.2197944 -198.16544 0 254600 -198.16545 -198.16545 -0.13224296 -0.13013326 -0.084301885 -0.18229374 -198.16545 0 254700 -198.16545 -198.16545 -0.097774637 -0.11093566 -0.2857591 0.10337086 -198.16545 0 254800 -198.16545 -198.16545 -0.050705092 -0.057445955 -0.049438047 -0.045231274 -198.16545 0 254900 -198.16545 -198.16545 -3.6874701e-05 -0.0010235313 0.0013474449 -0.00043453767 -198.16545 0 254958 -198.16545 -198.16545 2.5296251e-05 1.9642363e-05 1.7441766e-05 3.8804623e-05 -198.16545 0 Loop time of 9.06224 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.16497418 -198.165453515 -198.165453515 Force two-norm initial, final = 0.403818 1.50625e-07 Force max component initial, final = 0.301894 1.2448e-07 Final line search alpha, max atom move = 1 1.2448e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0675 | 8.0675 | 8.0675 | 0.0 | 89.02 Neigh | 0.21983 | 0.21983 | 0.21983 | 0.0 | 2.43 Comm | 0.17266 | 0.17266 | 0.17266 | 0.0 | 1.91 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.017469 | 0.017469 | 0.017469 | 0.0 | 0.19 Other | | 0.5846 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 254958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254958 -198.13187 -198.13187 20.914546 -75.531263 56.989916 81.284985 -198.13187 0 255000 -198.13245 -198.13245 0.98789318 17.971803 -9.1170385 -5.8910847 -198.13245 0 255100 -198.13249 -198.13249 0.47635341 0.81045102 -2.1174922 2.7361014 -198.13249 0 255200 -198.13249 -198.13249 0.52036868 1.7826188 0.76689327 -0.98840609 -198.13249 0 255300 -198.1325 -198.1325 0.31182034 0.45530904 0.26520206 0.21494992 -198.1325 0 255400 -198.1325 -198.1325 -0.043985326 -0.029451798 -0.078924706 -0.023579474 -198.1325 0 255500 -198.1325 -198.1325 0.021518903 0.025470025 0.066260062 -0.027173377 -198.1325 0 255600 -198.1325 -198.1325 -0.00028772544 -0.00035601612 -0.0020792678 0.0015721076 -198.1325 0 255700 -198.1325 -198.1325 3.0130892e-06 2.942689e-06 3.1041213e-06 2.9924571e-06 -198.1325 0 255800 -198.1325 -198.1325 1.5526698e-08 1.6192492e-09 3.1222532e-08 1.3738312e-08 -198.1325 0 255872 -198.1325 -198.1325 -2.4797283e-09 -4.4833347e-09 -5.049168e-10 -2.4509333e-09 -198.1325 0 Loop time of 15.5578 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.13187081 -198.132495529 -198.132495529 Force two-norm initial, final = 0.403567 1.66687e-11 Force max component initial, final = 0.2608 1.43912e-11 Final line search alpha, max atom move = 1 1.43912e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 89.78 Neigh | 0.42281 | 0.42281 | 0.42281 | 0.0 | 2.72 Comm | 0.42319 | 0.42319 | 0.42319 | 0.0 | 2.72 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.14 Other | | 0.721 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 255872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255872 -198.10008 -198.10008 32.557968 -42.954317 53.27144 87.356782 -198.10008 0 255900 -198.10063 -198.10063 -4.4213157 -6.9888195 -6.3638454 0.088717846 -198.10063 0 256000 -198.1007 -198.1007 -0.29631294 0.39965995 0.38908358 -1.6776823 -198.1007 0 256100 -198.10071 -198.10071 0.031565024 0.46939464 0.4295187 -0.80421826 -198.10071 0 256200 -198.10071 -198.10071 -0.43896863 -0.48132 -0.49781863 -0.33776724 -198.10071 0 256300 -198.10071 -198.10071 0.0015476945 -0.0010417224 0.012093862 -0.0064090564 -198.10071 0 256400 -198.10071 -198.10071 0.00016498065 0.00062877485 1.441574e-05 -0.00014824865 -198.10071 0 256500 -198.10071 -198.10071 1.0730982e-05 1.7409726e-06 1.2408222e-05 1.8043752e-05 -198.10071 0 256600 -198.10071 -198.10071 -8.0157312e-09 -5.2792643e-08 -4.688334e-08 7.5628789e-08 -198.10071 0 256700 -198.10071 -198.10071 7.5913193e-10 7.2836705e-10 1.0339445e-09 5.1508426e-10 -198.10071 0 256769 -198.10071 -198.10071 7.987173e-11 2.4913981e-10 -4.3177479e-10 4.2225017e-10 -198.10071 0 Loop time of 15.5125 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.100076189 -198.100705885 -198.100705885 Force two-norm initial, final = 0.359914 2.49347e-12 Force max component initial, final = 0.280318 1.38555e-12 Final line search alpha, max atom move = 1 1.38555e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 85.87 Neigh | 0.80169 | 0.80169 | 0.80169 | 0.0 | 5.17 Comm | 0.45001 | 0.45001 | 0.45001 | 0.0 | 2.90 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.018271 | 0.018271 | 0.018271 | 0.0 | 0.12 Other | | 0.9218 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 161 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256769 -198.07263 -198.07263 18.591417 -48.21225 33.552487 70.434013 -198.07263 0 256800 -198.07302 -198.07302 -0.8811797 -0.14431572 -2.7258546 0.2266312 -198.07302 0 256900 -198.07305 -198.07305 1.5277061 2.9796659 2.6865415 -1.0830891 -198.07305 0 257000 -198.07306 -198.07306 0.40615904 0.41171876 0.44231008 0.36444826 -198.07306 0 257100 -198.07306 -198.07306 0.21205449 0.038956086 0.22329589 0.3739115 -198.07306 0 257200 -198.07306 -198.07306 0.03641255 0.0075801315 0.11206336 -0.010405838 -198.07306 0 257300 -198.07306 -198.07306 -0.0086097615 -0.0029195961 -0.01502271 -0.0078869785 -198.07306 0 257400 -198.07306 -198.07306 -0.00074305728 -0.00038172537 -0.0050950029 0.0032475564 -198.07306 0 257500 -198.07306 -198.07306 0.0023585512 0.027789181 0.0021019431 -0.02281547 -198.07306 0 257600 -198.07306 -198.07306 1.0308135e-07 -4.7838951e-06 3.743778e-06 1.3493611e-06 -198.07306 0 257619 -198.07306 -198.07306 -3.3454976e-06 -7.9795279e-06 1.3870256e-06 -3.4439905e-06 -198.07306 0 Loop time of 14.8775 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.072632292 -198.07306173 -198.07306173 Force two-norm initial, final = 0.297602 4.51082e-08 Force max component initial, final = 0.226061 2.56186e-08 Final line search alpha, max atom move = 1 2.56186e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 88.21 Neigh | 0.78564 | 0.78564 | 0.78564 | 0.0 | 5.28 Comm | 0.47821 | 0.47821 | 0.47821 | 0.0 | 3.21 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 0.4875 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257619 -198.05182 -198.05182 9.4232492 -44.332945 23.041088 49.561606 -198.05182 0 257700 -198.05204 -198.05204 -1.3021907 -2.806919 0.18126506 -1.280918 -198.05204 0 257800 -198.05205 -198.05205 0.22887648 -0.052704053 0.32059277 0.41874071 -198.05205 0 257900 -198.05205 -198.05205 0.28436893 0.3725183 0.31516759 0.16542089 -198.05205 0 258000 -198.05205 -198.05205 0.0046363634 0.0066464798 0.0078735969 -0.00061098653 -198.05205 0 258018 -198.05205 -198.05205 0.0036817545 0.0055216973 0.005319925 0.00020364109 -198.05205 0 Loop time of 6.85539 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.051818723 -198.05204847 -198.05204847 Force two-norm initial, final = 0.228277 3.20527e-05 Force max component initial, final = 0.159089 1.77283e-05 Final line search alpha, max atom move = 1 1.77283e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1257 | 6.1257 | 6.1257 | 0.0 | 89.36 Neigh | 0.22654 | 0.22654 | 0.22654 | 0.0 | 3.30 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 2.31 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.021238 | 0.021238 | 0.021238 | 0.0 | 0.31 Other | | 0.3234 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 258018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258018 -198.03965 -198.03965 5.1733058 -29.353176 13.425852 31.447241 -198.03965 0 258100 -198.03975 -198.03975 0.39004741 -1.4306574 0.98181583 1.6189838 -198.03975 0 258200 -198.03976 -198.03976 0.41160796 0.27630681 -0.038396602 0.99691367 -198.03976 0 258300 -198.03976 -198.03976 -0.064107038 0.14209018 0.074119317 -0.40853061 -198.03976 0 258400 -198.03976 -198.03976 -0.50657701 -0.4542143 -0.28161909 -0.78389765 -198.03976 0 258500 -198.03976 -198.03976 -0.047195566 0.011986385 -0.14313925 -0.010433837 -198.03976 0 258600 -198.03976 -198.03976 -0.005575505 -0.026247025 0.015925419 -0.0064049091 -198.03976 0 258700 -198.03976 -198.03976 0.00018462416 0.00067956796 0.00022440686 -0.00035010234 -198.03976 0 258800 -198.03976 -198.03976 1.6222736e-06 3.0931322e-06 1.5344074e-06 2.3928121e-07 -198.03976 0 258900 -198.03976 -198.03976 -1.5110783e-08 -1.5547407e-08 -1.7127981e-08 -1.2656962e-08 -198.03976 0 258971 -198.03976 -198.03976 -3.0789381e-09 -6.116589e-09 1.3323269e-10 -3.2534579e-09 -198.03976 0 Loop time of 15.8272 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.039650675 -198.039757815 -198.039757815 Force two-norm initial, final = 0.146141 2.29054e-11 Force max component initial, final = 0.10095 1.96381e-11 Final line search alpha, max atom move = 1 1.96381e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.569 | 14.569 | 14.569 | 0.0 | 92.05 Neigh | 0.22493 | 0.22493 | 0.22493 | 0.0 | 1.42 Comm | 0.22551 | 0.22551 | 0.22551 | 0.0 | 1.42 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0021884 | 0.0021884 | 0.0021884 | 0.0 | 0.01 Other | | 0.8047 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 258971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258971 -198.03629 -198.03629 7.1838682 -8.5516006 5.1075471 24.995658 -198.03629 0 259000 -198.03631 -198.03631 -0.89018135 0.37770082 -1.4630398 -1.5852051 -198.03631 0 259100 -198.03631 -198.03631 0.067364646 0.1513768 -0.067319672 0.11803682 -198.03631 0 259200 -198.03632 -198.03632 0.16420282 -0.0050186514 0.14426655 0.35336056 -198.03632 0 259300 -198.03632 -198.03632 -0.08376185 -0.10383261 -0.011438664 -0.13601428 -198.03632 0 259400 -198.03632 -198.03632 -0.0012721182 0.0059257544 -0.0056670985 -0.0040750104 -198.03632 0 259500 -198.03632 -198.03632 6.3296323e-05 0.00014354716 0.00060259067 -0.00055624887 -198.03632 0 259552 -198.03632 -198.03632 6.2028168e-06 2.6344699e-07 4.9572548e-06 1.3387748e-05 -198.03632 0 Loop time of 9.64576 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.036287492 -198.036315323 -198.036315323 Force two-norm initial, final = 0.0868623 1.14064e-07 Force max component initial, final = 0.0802436 4.29777e-08 Final line search alpha, max atom move = 1 4.29777e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8304 | 8.8304 | 8.8304 | 0.0 | 91.55 Neigh | 0.077428 | 0.077428 | 0.077428 | 0.0 | 0.80 Comm | 0.1815 | 0.1815 | 0.1815 | 0.0 | 1.88 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.18 Other | | 0.5386 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 259552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259552 -198.04092 -198.04092 6.9436733 12.499307 -3.9992157 12.330929 -198.04092 0 259600 -198.04094 -198.04094 -2.8162453 -2.3222037 -3.3815243 -2.7450079 -198.04094 0 259700 -198.04095 -198.04095 0.20829524 0.34067086 0.25828365 0.025931205 -198.04095 0 259800 -198.04095 -198.04095 -0.084294469 -0.18202275 0.19613035 -0.26699101 -198.04095 0 259900 -198.04095 -198.04095 0.061581198 0.064192371 0.059013166 0.061538058 -198.04095 0 260000 -198.04095 -198.04095 0.00085167363 -0.00041667341 -0.0025784499 0.0055501442 -198.04095 0 260100 -198.04095 -198.04095 3.0073294e-06 1.4757725e-05 2.3161438e-05 -2.8897175e-05 -198.04095 0 260200 -198.04095 -198.04095 6.8799258e-08 9.7646128e-08 3.7363062e-08 7.1388584e-08 -198.04095 0 260258 -198.04095 -198.04095 1.5716432e-10 6.4982327e-10 -4.7762051e-09 4.5978748e-09 -198.04095 0 Loop time of 11.8681 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.040920232 -198.040951877 -198.040951877 Force two-norm initial, final = 0.0583849 3.70497e-10 Force max component initial, final = 0.0401283 7.24049e-11 Final line search alpha, max atom move = 0.5 3.62024e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.72 | 10.72 | 10.72 | 0.0 | 90.32 Neigh | 0.28306 | 0.28306 | 0.28306 | 0.0 | 2.39 Comm | 0.20619 | 0.20619 | 0.20619 | 0.0 | 1.74 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.19 Other | | 0.6367 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 260258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260258 -198.05409 -198.05409 -2.8784881 23.615109 -18.251699 -13.998875 -198.05409 0 260300 -198.05415 -198.05415 0.51054563 -0.064066097 0.20055663 1.3951464 -198.05415 0 260400 -198.05415 -198.05415 0.083711312 0.20578536 0.58798264 -0.54263407 -198.05415 0 260500 -198.05415 -198.05415 0.21311869 0.4744768 0.0085334821 0.15634577 -198.05415 0 260600 -198.05415 -198.05415 0.0069128008 -0.021891066 -0.0017426358 0.044372104 -198.05415 0 260700 -198.05415 -198.05415 0.00043026877 -0.012426299 0.0020236581 0.011693447 -198.05415 0 260800 -198.05415 -198.05415 -0.021646635 -0.020000257 -0.029172392 -0.015767257 -198.05415 0 260900 -198.05415 -198.05415 0.0031720572 0.0040948094 0.016605448 -0.011184086 -198.05415 0 261000 -198.05415 -198.05415 -8.9716659e-05 0.00090091357 -0.0046512927 0.0034812292 -198.05415 0 261062 -198.05415 -198.05415 -1.5727969e-05 -1.2124046e-06 -3.257806e-05 -1.3393443e-05 -198.05415 0 Loop time of 13.2595 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.054085961 -198.054153849 -198.054153849 Force two-norm initial, final = 0.107666 1.14262e-07 Force max component initial, final = 0.0758182 1.046e-07 Final line search alpha, max atom move = 1 1.046e-07 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.17 | 12.17 | 12.17 | 0.0 | 91.78 Neigh | 0.077446 | 0.077446 | 0.077446 | 0.0 | 0.58 Comm | 0.33881 | 0.33881 | 0.33881 | 0.0 | 2.56 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.16 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.01 Other | | 0.651 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 261062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261062 -198.07574 -198.07574 -16.014526 33.27365 -28.075064 -53.242164 -198.07574 0 261100 -198.07596 -198.07596 -1.6185443 -4.74614 -3.5822558 3.4727629 -198.07596 0 261200 -198.076 -198.076 0.2793483 0.43607134 0.67379123 -0.27181768 -198.076 0 261300 -198.076 -198.076 -1.086072 -1.0461871 -0.96780992 -1.2442191 -198.076 0 261400 -198.07601 -198.07601 -0.18083511 0.15965884 0.11082401 -0.81298817 -198.07601 0 261500 -198.07601 -198.07601 0.041647923 0.089212043 -0.036986365 0.07271809 -198.07601 0 261600 -198.07601 -198.07601 0.032742142 0.031942035 0.080968873 -0.014684482 -198.07601 0 261700 -198.07601 -198.07601 0.0090916203 -0.001389037 0.0088146765 0.019849221 -198.07601 0 261800 -198.07601 -198.07601 0.020307497 0.019749152 0.021245395 0.019927943 -198.07601 0 261900 -198.07601 -198.07601 6.6669732e-06 0.00028826557 0.00032331373 -0.00059157837 -198.07601 0 262000 -198.07601 -198.07601 -1.8618499e-07 -6.8114076e-08 2.1538494e-07 -7.0582584e-07 -198.07601 0 262068 -198.07601 -198.07601 6.4591346e-10 4.0642895e-09 9.4121636e-10 -3.0677655e-09 -198.07601 0 Loop time of 17.004 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.075737806 -198.076005516 -198.076005516 Force two-norm initial, final = 0.223238 8.59885e-11 Force max component initial, final = 0.170934 1.8498e-11 Final line search alpha, max atom move = 1 1.8498e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.355 | 15.355 | 15.355 | 0.0 | 90.30 Neigh | 0.4701 | 0.4701 | 0.4701 | 0.0 | 2.76 Comm | 0.19173 | 0.19173 | 0.19173 | 0.0 | 1.13 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.13 Other | | 0.9643 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 262068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262068 -198.10379 -198.10379 -6.6885697 59.631039 -32.460459 -47.236289 -198.10379 0 262100 -198.1041 -198.1041 -2.4902984 -2.3139413 -0.84464857 -4.3123053 -198.1041 0 262200 -198.10414 -198.10414 1.572941 2.4491915 0.67438178 1.5952498 -198.10414 0 262300 -198.10415 -198.10415 0.15272353 -0.30026279 0.13887246 0.61956093 -198.10415 0 262400 -198.10415 -198.10415 -0.021509336 -0.10916638 -0.012190242 0.056828617 -198.10415 0 262500 -198.10415 -198.10415 0.0085247226 0.31957891 -0.07775864 -0.2162461 -198.10415 0 262600 -198.10415 -198.10415 0.0010598471 0.001020087 -0.0036000473 0.0057595016 -198.10415 0 262700 -198.10415 -198.10415 0.00073489976 -0.00012948197 0.00099418051 0.0013400007 -198.10415 0 262800 -198.10415 -198.10415 -9.1161504e-08 2.0915027e-07 -1.5245479e-07 -3.3018e-07 -198.10415 0 262837 -198.10415 -198.10415 6.0705253e-08 3.6750971e-07 -3.4383639e-07 1.5844244e-07 -198.10415 0 Loop time of 12.9418 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.103794953 -198.104148172 -198.104148172 Force two-norm initial, final = 0.268478 5.0476e-09 Force max component initial, final = 0.191419 1.17939e-09 Final line search alpha, max atom move = 0.5 5.89697e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 90.61 Neigh | 0.34746 | 0.34746 | 0.34746 | 0.0 | 2.68 Comm | 0.29391 | 0.29391 | 0.29391 | 0.0 | 2.27 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.33 Other | | 0.5315 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 262837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262837 -198.13567 -198.13567 -29.390814 48.51811 -43.578108 -93.112443 -198.13567 0 262900 -198.13626 -198.13626 6.0607684 8.274401 -1.4319489 11.339853 -198.13626 0 263000 -198.1363 -198.1363 1.8468459 1.412169 -0.82568795 4.9540566 -198.1363 0 263100 -198.13631 -198.13631 -0.48365258 -0.6756902 -0.59429415 -0.18097339 -198.13631 0 263200 -198.13631 -198.13631 0.037141598 0.40823625 -0.058205468 -0.23860599 -198.13631 0 263300 -198.13631 -198.13631 0.23606112 0.33918012 0.30607934 0.062923915 -198.13631 0 263400 -198.13631 -198.13631 -0.082245677 -0.0048827947 -0.14628709 -0.095567147 -198.13631 0 263500 -198.13631 -198.13631 -0.0061528637 -0.065801087 0.039653962 0.0076885344 -198.13631 0 263600 -198.13631 -198.13631 0.0016025892 0.0023031457 0.00047760161 0.0020270202 -198.13631 0 263675 -198.13631 -198.13631 1.8451799e-05 -0.0012567716 0.00054748617 0.00076464082 -198.13631 0 Loop time of 14.9589 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 = -198.135668841 -198.136309414 -198.136309414 Force two-norm initial, final = 0.368276 5.08513e-06 Force max component initial, final = 0.298882 4.03246e-06 Final line search alpha, max atom move = 1 4.03246e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.558 | 12.558 | 12.558 | 0.0 | 83.95 Neigh | 1.0687 | 1.0687 | 1.0687 | 0.0 | 7.14 Comm | 0.37166 | 0.37166 | 0.37166 | 0.0 | 2.48 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.022266 | 0.022266 | 0.022266 | 0.0 | 0.15 Other | | 0.9384 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263675 -198.16897 -198.16897 -14.725514 75.968378 -47.539928 -72.604991 -198.16897 0 263700 -198.16946 -198.16946 0.60861024 1.2030126 -3.0068252 3.6296434 -198.16946 0 263800 -198.16951 -198.16951 0.64993414 -0.25590194 0.56779012 1.6379142 -198.16951 0 263900 -198.16952 -198.16952 0.38546148 0.42477436 0.19243866 0.5391714 -198.16952 0 264000 -198.16952 -198.16952 0.56078003 0.64610095 0.72386905 0.31237008 -198.16952 0 264100 -198.16952 -198.16952 0.011742506 0.00037461113 0.027316615 0.0075362917 -198.16952 0 264200 -198.16952 -198.16952 -0.0014661143 0.007176373 -0.0035493851 -0.0080253308 -198.16952 0 264300 -198.16952 -198.16952 -1.3901363e-05 0.00053097042 -0.00060206802 2.9393509e-05 -198.16952 0 264354 -198.16952 -198.16952 -0.0003788466 -0.00029013348 -0.0006298264 -0.00021657993 -198.16952 0 Loop time of 11.4569 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168969199 -198.169519296 -198.169519296 Force two-norm initial, final = 0.373333 2.35268e-06 Force max component initial, final = 0.243805 2.02154e-06 Final line search alpha, max atom move = 1 2.02154e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 89.77 Neigh | 0.36261 | 0.36261 | 0.36261 | 0.0 | 3.16 Comm | 0.24977 | 0.24977 | 0.24977 | 0.0 | 2.18 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.15 Other | | 0.5416 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 264354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264354 -198.19912 -198.19912 -13.066743 79.601482 -52.622313 -66.179397 -198.19912 0 264400 -198.19959 -198.19959 -1.2921509 -0.84061417 -1.56895 -1.4668884 -198.19959 0 264500 -198.19961 -198.19961 -1.2488545 -0.96776801 -0.74757059 -2.0312249 -198.19961 0 264600 -198.19961 -198.19961 -0.27190788 0.00081882514 0.024146392 -0.84068885 -198.19961 0 264700 -198.19961 -198.19961 0.3187839 0.51582305 0.45184842 -0.011319759 -198.19961 0 264800 -198.19961 -198.19961 0.0029725542 -0.0016882303 -0.0073518591 0.017957752 -198.19961 0 264900 -198.19961 -198.19961 0.0012182439 0.0016238976 0.0011007185 0.00093011553 -198.19961 0 265000 -198.19961 -198.19961 -2.0705006e-05 1.333236e-06 -6.4126491e-06 -5.7035604e-05 -198.19961 0 265100 -198.19961 -198.19961 -4.4295597e-08 -5.2273387e-09 2.39964e-08 -1.5165585e-07 -198.19961 0 265159 -198.19961 -198.19961 -1.7498936e-09 1.6544092e-08 -3.1660641e-09 -1.8627709e-08 -198.19961 0 Loop time of 13.5106 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.199124419 -198.199611925 -198.199611925 Force two-norm initial, final = 0.375337 8.11545e-11 Force max component initial, final = 0.25544 5.97829e-11 Final line search alpha, max atom move = 1 5.97829e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 89.29 Neigh | 0.33404 | 0.33404 | 0.33404 | 0.0 | 2.47 Comm | 0.32128 | 0.32128 | 0.32128 | 0.0 | 2.38 Output | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.15 Modify | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.01 Other | | 0.7693 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23245 ave 23245 max 23245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23245 Ave neighs/atom = 200.388 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 : 265159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265159 -198.22237 -198.22237 -9.804523 77.72697 -55.85092 -51.289619 -198.22237 0 265200 -198.22268 -198.22268 -4.9058876 -3.4126344 -5.2150904 -6.0899382 -198.22268 0 265300 -198.2227 -198.2227 -0.44159112 -0.44259646 -0.1717549 -0.71042201 -198.2227 0 265400 -198.2227 -198.2227 -0.45956359 -0.46623084 -0.3324993 -0.57996063 -198.2227 0 265500 -198.2227 -198.2227 -0.052946997 -0.055448942 0.071953078 -0.17534513 -198.2227 0 265600 -198.2227 -198.2227 0.0039803221 0.0046383749 0.0051634101 0.0021391813 -198.2227 0 265700 -198.2227 -198.2227 0.0026485638 -0.0023493866 0.007215712 0.0030793659 -198.2227 0 265800 -198.2227 -198.2227 4.3230054e-06 -6.4026093e-06 -1.0360453e-06 2.0407671e-05 -198.2227 0 265900 -198.2227 -198.2227 2.0559206e-09 1.8781114e-07 9.3753495e-08 -2.7539687e-07 -198.2227 0 266000 -198.2227 -198.2227 -3.5585971e-08 -1.0021049e-07 -1.4456966e-08 7.9095389e-09 -198.2227 0 266100 -198.2227 -198.2227 4.1959107e-08 -8.5435513e-10 4.1561793e-08 8.5169884e-08 -198.2227 0 266145 -198.2227 -198.2227 2.2537878e-09 -1.0695362e-08 3.4978296e-08 -1.752157e-08 -198.2227 0 Loop time of 16.7275 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222373645 -198.222703473 -198.222703473 Force two-norm initial, final = 0.350214 1.31056e-10 Force max component initial, final = 0.249404 1.12258e-10 Final line search alpha, max atom move = 1 1.12258e-10 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 89.16 Neigh | 0.54513 | 0.54513 | 0.54513 | 0.0 | 3.26 Comm | 0.32959 | 0.32959 | 0.32959 | 0.0 | 1.97 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.01 Other | | 0.9361 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23290 ave 23290 max 23290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23290 Ave neighs/atom = 200.776 Neighbor list builds = 110 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266145 -198.23475 -198.23475 -4.9305224 69.962194 -56.909302 -27.844459 -198.23475 0 266200 -198.23489 -198.23489 -0.041035048 -0.23500935 0.20457333 -0.092669122 -198.23489 0 266300 -198.23489 -198.23489 0.0063816741 -0.21875005 0.0070701581 0.23082491 -198.23489 0 266400 -198.23489 -198.23489 -0.01091444 -0.0097998744 -0.027079506 0.0041360605 -198.23489 0 266500 -198.23489 -198.23489 -0.00057776369 -0.00037319163 -0.00098551585 -0.0003745836 -198.23489 0 266600 -198.23489 -198.23489 7.9578142e-07 -2.4220481e-06 4.1589203e-06 6.5047207e-07 -198.23489 0 266700 -198.23489 -198.23489 2.1361625e-07 1.375011e-07 1.8030304e-07 3.2304461e-07 -198.23489 0 266800 -198.23489 -198.23489 1.2283637e-08 1.6413279e-08 1.9430918e-08 1.0067125e-09 -198.23489 0 266900 -198.23489 -198.23489 -2.1916095e-09 -5.7255933e-09 5.9118599e-09 -6.7610951e-09 -198.23489 0 267000 -198.23489 -198.23489 -3.0293875e-09 -5.6340753e-09 -3.7383869e-09 2.8429976e-10 -198.23489 0 267091 -198.23489 -198.23489 1.0671084e-09 1.1277647e-09 2.5465554e-09 -4.7299484e-10 -198.23489 0 Loop time of 15.6822 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.234747855 -198.234893917 -198.234893917 Force two-norm initial, final = 0.303507 1.11172e-11 Force max component initial, final = 0.224475 8.17261e-12 Final line search alpha, max atom move = 1 8.17261e-12 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 91.62 Neigh | 0.16613 | 0.16613 | 0.16613 | 0.0 | 1.06 Comm | 0.36329 | 0.36329 | 0.36329 | 0.0 | 2.32 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 0.01 Other | | 0.7826 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 267091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267091 -198.23278 -198.23278 1.3585801 56.484327 -55.621881 3.2132943 -198.23278 0 267100 -198.23283 -198.23283 -0.38473931 0.8626772 -0.47907902 -1.5378161 -198.23283 0 267200 -198.23283 -198.23283 0.033752193 0.013010356 0.00024331524 0.088002909 -198.23283 0 267300 -198.23284 -198.23284 0.057450615 0.08404082 0.061244417 0.027066606 -198.23284 0 267400 -198.23284 -198.23284 0.040508217 0.021741185 0.037691321 0.062092146 -198.23284 0 267500 -198.23284 -198.23284 -0.00071551948 -6.606631e-05 -0.0011653151 -0.00091517702 -198.23284 0 267529 -198.23284 -198.23284 0.00017452551 0.00078414395 -0.00024342474 -1.7142682e-05 -198.23284 0 Loop time of 7.21139 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 = -198.232778859 -198.232835138 -198.232835138 Force two-norm initial, final = 0.254644 3.35422e-06 Force max component initial, final = 0.181225 2.51523e-06 Final line search alpha, max atom move = 1 2.51523e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5658 | 6.5658 | 6.5658 | 0.0 | 91.05 Neigh | 0.026826 | 0.026826 | 0.026826 | 0.0 | 0.37 Comm | 0.12447 | 0.12447 | 0.12447 | 0.0 | 1.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.01 Other | | 0.4931 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 267529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267529 -198.21418 -198.21418 2.5804415 35.799282 -53.826195 25.768237 -198.21418 0 267600 -198.21436 -198.21436 0.98662239 0.44453399 2.4606068 0.054726418 -198.21436 0 267700 -198.21436 -198.21436 0.11716168 0.32995138 0.33593326 -0.31439958 -198.21436 0 267800 -198.21436 -198.21436 0.056053083 0.059861927 -0.12371689 0.23201421 -198.21436 0 267900 -198.21436 -198.21436 -0.26033332 -0.24788194 -0.2122585 -0.32085952 -198.21436 0 268000 -198.21436 -198.21436 -0.0011991447 -0.0040268552 -9.6909499e-05 0.0005263307 -198.21436 0 268100 -198.21436 -198.21436 -0.00038868824 -0.0013027969 -0.0012412246 0.0013779568 -198.21436 0 268200 -198.21436 -198.21436 -1.4185277e-05 -5.830179e-05 -6.4169309e-05 7.9915267e-05 -198.21436 0 268252 -198.21436 -198.21436 1.7169036e-08 1.668076e-07 -5.9925176e-07 4.8395127e-07 -198.21436 0 Loop time of 12.1291 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.214183345 -198.214363008 -198.214363008 Force two-norm initial, final = 0.224752 2.23302e-08 Force max component initial, final = 0.172698 3.92173e-09 Final line search alpha, max atom move = 0.5 1.96087e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.098 | 11.098 | 11.098 | 0.0 | 91.50 Neigh | 0.2746 | 0.2746 | 0.2746 | 0.0 | 2.26 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 1.03 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.01 Other | | 0.6295 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 268252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268252 -198.17906 -198.17906 21.700137 25.374697 -39.289588 79.015301 -198.17906 0 268300 -198.17964 -198.17964 1.7481542 1.5968242 1.6695661 1.9780722 -198.17964 0 268400 -198.17967 -198.17967 0.61601363 0.33748521 0.62999927 0.88055641 -198.17967 0 268500 -198.17967 -198.17967 0.14830477 0.1352826 0.13844331 0.17118841 -198.17967 0 268600 -198.17967 -198.17967 0.15217641 0.1412872 0.14192469 0.17331733 -198.17967 0 268700 -198.17967 -198.17967 -0.0049859385 -0.083274143 -0.0049415899 0.073257917 -198.17967 0 268800 -198.17967 -198.17967 -0.00060569874 -0.0004169936 -0.00076065818 -0.00063944446 -198.17967 0 268900 -198.17967 -198.17967 2.9838759e-05 -0.00025675334 0.000282805 6.346462e-05 -198.17967 0 268901 -198.17967 -198.17967 0.00077971513 0.0012016907 0.001012878 0.00012457665 -198.17967 0 Loop time of 11.2102 on 1 procs for 649 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179062689 -198.179671557 -198.179671557 Force two-norm initial, final = 0.299573 5.08757e-06 Force max component initial, final = 0.25353 3.85599e-06 Final line search alpha, max atom move = 1 3.85599e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.798 | 9.798 | 9.798 | 0.0 | 87.40 Neigh | 0.48212 | 0.48212 | 0.48212 | 0.0 | 4.30 Comm | 0.32928 | 0.32928 | 0.32928 | 0.0 | 2.94 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.01 Other | | 0.599 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 113 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 : 268901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268901 -198.1287 -198.1287 16.355458 -8.1129485 -42.317876 99.497197 -198.1287 0 269000 -198.12993 -198.12993 1.4579235 8.9622963 -1.3946712 -3.1938547 -198.12993 0 269100 -198.12995 -198.12995 3.8788748 3.0780257 5.0111691 3.5474296 -198.12995 0 269200 -198.12996 -198.12996 0.41955423 0.82189856 0.59666823 -0.1599041 -198.12996 0 269300 -198.12996 -198.12996 -0.066679208 -0.096600768 0.045774441 -0.14921129 -198.12996 0 269400 -198.12996 -198.12996 -0.012263029 -0.015967512 -0.0089109766 -0.0119106 -198.12996 0 269500 -198.12996 -198.12996 -0.00026343402 -0.00030263469 -0.00014171172 -0.00034595566 -198.12996 0 269594 -198.12996 -198.12996 -1.6664134e-06 -4.0496793e-07 -1.5557563e-06 -3.038516e-06 -198.12996 0 Loop time of 12.5619 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.128696249 -198.129959547 -198.129959547 Force two-norm initial, final = 0.356191 3.63539e-08 Force max component initial, final = 0.319291 9.74892e-09 Final line search alpha, max atom move = 1 9.74892e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 84.01 Neigh | 1.0438 | 1.0438 | 1.0438 | 0.0 | 8.31 Comm | 0.23374 | 0.23374 | 0.23374 | 0.0 | 1.86 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.01 Other | | 0.7293 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 224 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269594 -198.06619 -198.06619 15.94175 -31.379926 -42.482924 121.6881 -198.06619 0 269600 -198.06733 -198.06733 -1.8759194 1.4465139 -14.832397 7.7581244 -198.06733 0 269700 -198.06785 -198.06785 0.1857894 -2.0084806 6.0854766 -3.5196278 -198.06785 0 269800 -198.06788 -198.06788 0.12228249 -0.1554134 0.058282858 0.46397801 -198.06788 0 269900 -198.06788 -198.06788 0.24305405 0.32081417 0.53590135 -0.12755338 -198.06788 0 270000 -198.06788 -198.06788 -0.19962571 -0.74486152 -0.28046409 0.42644847 -198.06788 0 270100 -198.06788 -198.06788 0.049689123 0.16667416 -0.02087666 0.0032698681 -198.06788 0 270200 -198.06788 -198.06788 -0.057383283 -0.015904282 -0.046202998 -0.11004257 -198.06788 0 270300 -198.06788 -198.06788 0.0095065934 0.0077379213 0.006940256 0.013841603 -198.06788 0 270400 -198.06788 -198.06788 0.00011960274 0.00011279594 7.4653245e-05 0.00017135904 -198.06788 0 270500 -198.06788 -198.06788 -8.6146628e-06 -1.218946e-05 -1.2265071e-05 -1.3894574e-06 -198.06788 0 270600 -198.06788 -198.06788 1.4003762e-06 5.6099541e-06 9.1893671e-06 -1.0598193e-05 -198.06788 0 270647 -198.06788 -198.06788 8.8637443e-07 1.3107378e-06 2.0171399e-06 -6.6875437e-07 -198.06788 0 Loop time of 18.0404 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.066189912 -198.06788044 -198.06788044 Force two-norm initial, final = 0.436421 1.4782e-08 Force max component initial, final = 0.390579 6.47578e-09 Final line search alpha, max atom move = 1 6.47578e-09 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 89.00 Neigh | 0.72919 | 0.72919 | 0.72919 | 0.0 | 4.04 Comm | 0.33731 | 0.33731 | 0.33731 | 0.0 | 1.87 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.01 Other | | 0.9154 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270647 -197.99522 -197.99522 31.888408 -37.838105 -31.427546 164.93088 -197.99522 0 270700 -197.99757 -197.99757 -1.5833424 -3.0097478 -3.320744 1.5804646 -197.99757 0 270800 -197.99765 -197.99765 4.0439574 7.1860957 2.2183414 2.727435 -197.99765 0 270900 -197.99767 -197.99767 -1.1588255 -1.2194439 -2.216524 -0.040508676 -197.99767 0 271000 -197.99767 -197.99767 0.040312618 0.046043633 0.046072543 0.028821678 -197.99767 0 271100 -197.99767 -197.99767 -0.24686312 -0.15504712 -0.055434771 -0.53010748 -197.99767 0 271200 -197.99767 -197.99767 0.051750892 0.039206535 0.042811026 0.073235117 -197.99767 0 271300 -197.99767 -197.99767 0.052488614 0.025906756 0.023800454 0.10775863 -197.99767 0 271400 -197.99767 -197.99767 -0.0079008153 -0.0078487392 -0.0085247752 -0.0073289315 -197.99767 0 271500 -197.99767 -197.99767 0.0014192779 -0.00074810071 -6.3097469e-05 0.0050690318 -197.99767 0 271600 -197.99767 -197.99767 0.00090789557 0.0015408002 0.0013643056 -0.00018141901 -197.99767 0 271700 -197.99767 -197.99767 -0.00017023435 0.00041672175 0.00038076862 -0.0013081934 -197.99767 0 271737 -197.99767 -197.99767 0.00065994187 8.8963308e-05 0.0012667763 0.00062408601 -197.99767 0 Loop time of 19.1314 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.995222799 -197.997673647 -197.997673647 Force two-norm initial, final = 0.563978 4.79556e-06 Force max component initial, final = 0.529442 4.06747e-06 Final line search alpha, max atom move = 1 4.06747e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.538 | 16.538 | 16.538 | 0.0 | 86.45 Neigh | 1.1729 | 1.1729 | 1.1729 | 0.0 | 6.13 Comm | 0.29169 | 0.29169 | 0.29169 | 0.0 | 1.52 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.023088 | 0.023088 | 0.023088 | 0.0 | 0.12 Other | | 1.105 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 240 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271737 -197.92045 -197.92045 46.127771 -41.643578 -8.0102539 188.03715 -197.92045 0 271800 -197.92331 -197.92331 8.4144381 2.5286127 9.8963101 12.818391 -197.92331 0 271900 -197.92337 -197.92337 -2.2285879 -1.3802869 -2.8028338 -2.5026431 -197.92337 0 272000 -197.92337 -197.92337 -0.18863621 0.81614178 0.18719506 -1.5692455 -197.92337 0 272100 -197.92337 -197.92337 -0.0050680413 0.0031270656 -0.018689222 0.00035803284 -197.92337 0 272200 -197.92337 -197.92337 -0.00051761714 -0.013711939 -0.003847722 0.01600681 -197.92337 0 272300 -197.92337 -197.92337 4.475559e-05 3.3488138e-05 8.4201797e-06 9.2358451e-05 -197.92337 0 272400 -197.92337 -197.92337 1.9939617e-07 7.5101384e-07 -5.0968111e-08 -1.0185723e-07 -197.92337 0 272500 -197.92337 -197.92337 -1.0353101e-07 -6.9993578e-08 -5.0729825e-08 -1.8986962e-07 -197.92337 0 272567 -197.92337 -197.92337 -1.6705284e-09 -1.4809852e-09 -1.7933745e-09 -1.7372255e-09 -197.92337 0 Loop time of 14.4711 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.920454994 -197.923374304 -197.923374304 Force two-norm initial, final = 0.630979 9.85285e-12 Force max component initial, final = 0.603756 5.75974e-12 Final line search alpha, max atom move = 1 5.75974e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 85.36 Neigh | 0.87571 | 0.87571 | 0.87571 | 0.0 | 6.05 Comm | 0.48942 | 0.48942 | 0.48942 | 0.0 | 3.38 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 0.01 Other | | 0.7512 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 165 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272567 -197.84568 -197.84568 40.635445 -57.548282 -12.54497 191.99959 -197.84568 0 272600 -197.84855 -197.84855 -1.6450876 -2.1899594 -4.670983 1.9256798 -197.84855 0 272700 -197.84884 -197.84884 1.6882742 2.1871487 2.9415486 -0.063874769 -197.84884 0 272800 -197.84885 -197.84885 -0.21767081 -0.26157256 0.019938474 -0.41137833 -197.84885 0 272900 -197.84885 -197.84885 -0.11310227 -0.25681581 -0.15590827 0.073417267 -197.84885 0 273000 -197.84885 -197.84885 -0.0037640557 -0.013219828 0.0098114539 -0.0078837929 -197.84885 0 273100 -197.84885 -197.84885 -0.00044721977 -0.00022954057 0.00061607647 -0.0017281952 -197.84885 0 273200 -197.84885 -197.84885 -1.2422624e-05 -8.2762431e-06 -1.1501947e-05 -1.7489681e-05 -197.84885 0 273300 -197.84885 -197.84885 6.1006698e-07 1.5710855e-06 -2.7928223e-07 5.3839764e-07 -197.84885 0 273400 -197.84885 -197.84885 1.2893581e-07 1.5048602e-07 1.5847488e-07 7.7846534e-08 -197.84885 0 273477 -197.84885 -197.84885 7.213405e-10 1.805018e-09 -6.1119117e-11 4.2012258e-10 -197.84885 0 Loop time of 15.7558 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.845681617 -197.848854918 -197.848854918 Force two-norm initial, final = 0.656525 6.35194e-12 Force max component initial, final = 0.616669 5.80071e-12 Final line search alpha, max atom move = 1 5.80071e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 87.27 Neigh | 0.7303 | 0.7303 | 0.7303 | 0.0 | 4.64 Comm | 0.45188 | 0.45188 | 0.45188 | 0.0 | 2.87 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.01 Other | | 0.8207 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 156 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 : 273477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273477 -197.77485 -197.77485 33.235713 -66.721351 -10.986855 177.41535 -197.77485 0 273500 -197.77712 -197.77712 10.153389 -17.667946 7.2902908 40.837822 -197.77712 0 273600 -197.77759 -197.77759 -1.0936676 -1.8823483 -2.923717 1.5250623 -197.77759 0 273700 -197.77761 -197.77761 0.67143338 0.55000037 0.32879117 1.1355086 -197.77761 0 273800 -197.77762 -197.77762 -0.018776535 0.34315754 -0.0042509207 -0.39523622 -197.77762 0 273900 -197.77762 -197.77762 0.027386085 -0.49728479 0.43881453 0.14062852 -197.77762 0 274000 -197.77762 -197.77762 -0.0019742628 -0.00088374605 0.001382679 -0.0064217215 -197.77762 0 274100 -197.77762 -197.77762 -0.00039118823 -0.00076096475 0.00096346659 -0.0013760665 -197.77762 0 274200 -197.77762 -197.77762 1.1417986e-07 8.6984719e-05 8.4522567e-05 -0.00017116475 -197.77762 0 274300 -197.77762 -197.77762 -8.6063219e-09 -1.918528e-08 -1.8097029e-08 1.1463343e-08 -197.77762 0 274309 -197.77762 -197.77762 7.332955e-09 4.5033589e-09 9.9368555e-09 7.5586506e-09 -197.77762 0 Loop time of 14.9032 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.774845261 -197.777617514 -197.777617514 Force two-norm initial, final = 0.621069 7.60019e-11 Force max component initial, final = 0.570031 3.19358e-11 Final line search alpha, max atom move = 1 3.19358e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.8 | 12.8 | 12.8 | 0.0 | 85.89 Neigh | 0.9577 | 0.9577 | 0.9577 | 0.0 | 6.43 Comm | 0.3596 | 0.3596 | 0.3596 | 0.0 | 2.41 Output | 0.016644 | 0.016644 | 0.016644 | 0.0 | 0.11 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 0.7674 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 240 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274309 -197.71022 -197.71022 24.496666 -75.446786 -7.6601742 156.59696 -197.71022 0 274400 -197.71224 -197.71224 0.67403289 -3.2358096 2.5194679 2.7384403 -197.71224 0 274500 -197.71227 -197.71227 3.9132899 5.030551 3.232027 3.4772918 -197.71227 0 274600 -197.71228 -197.71228 -1.0027298 -0.65510558 -0.93518254 -1.4179013 -197.71228 0 274700 -197.71228 -197.71228 0.15169033 0.26437733 0.11429021 0.076403443 -197.71228 0 274800 -197.71228 -197.71228 0.12498606 0.30586921 -0.032448673 0.10153765 -197.71228 0 274900 -197.71228 -197.71228 0.00078429138 -0.016918237 -0.0049863365 0.024257447 -197.71228 0 275000 -197.71228 -197.71228 -0.0069013002 -0.013885171 0.012356769 -0.019175498 -197.71228 0 275100 -197.71228 -197.71228 -0.0015944538 0.0003001186 -0.0043141378 -0.00076934223 -197.71228 0 275104 -197.71228 -197.71228 0.0014981037 0.0027282743 -0.00030603556 0.0020720722 -197.71228 0 Loop time of 14.3204 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710216237 -197.712277266 -197.712277266 Force two-norm initial, final = 0.5691 1.11355e-05 Force max component initial, final = 0.503312 8.77287e-06 Final line search alpha, max atom move = 1 8.77287e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 83.90 Neigh | 1.3397 | 1.3397 | 1.3397 | 0.0 | 9.36 Comm | 0.42306 | 0.42306 | 0.42306 | 0.0 | 2.95 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 0.5408 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 250 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275104 -197.65299 -197.65299 18.161488 -73.709746 -8.785829 136.98004 -197.65299 0 275200 -197.65448 -197.65448 2.2166616 1.8981362 -0.60531661 5.3571652 -197.65448 0 275300 -197.65453 -197.65453 1.0496611 0.95843905 -1.2449406 3.4354849 -197.65453 0 275400 -197.65454 -197.65454 0.093523493 0.12437481 0.34593809 -0.18974242 -197.65454 0 275500 -197.65454 -197.65454 -0.053807541 0.062156645 0.075094235 -0.2986735 -197.65454 0 275600 -197.65454 -197.65454 -0.22408308 -0.23233659 -0.41452183 -0.025390832 -197.65454 0 275700 -197.65454 -197.65454 0.088853468 0.076414249 -0.018816082 0.20896224 -197.65454 0 275800 -197.65454 -197.65454 0.031340443 0.057521542 0.05781102 -0.021311232 -197.65454 0 275900 -197.65454 -197.65454 -0.00086485372 -0.0011427391 -0.0006915041 -0.00076031796 -197.65454 0 276000 -197.65454 -197.65454 -1.1748253e-06 -1.2280338e-06 -3.5772207e-07 -1.93872e-06 -197.65454 0 276100 -197.65454 -197.65454 -1.5741998e-08 1.5711921e-07 -4.8951602e-08 -1.553936e-07 -197.65454 0 276200 -197.65454 -197.65454 -2.9683379e-08 -4.9106404e-08 -5.845871e-09 -3.4097862e-08 -197.65454 0 276300 -197.65454 -197.65454 3.7890099e-09 1.9700117e-09 -6.8700679e-09 1.6267086e-08 -197.65454 0 276400 -197.65454 -197.65454 1.4713849e-08 2.8815068e-08 7.1526831e-09 8.1737969e-09 -197.65454 0 276489 -197.65454 -197.65454 -1.2615071e-09 -1.1475725e-09 -2.911127e-09 2.7417828e-10 -197.65454 0 Loop time of 23.9825 on 1 procs for 1385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652993717 -197.654541569 -197.654541569 Force two-norm initial, final = 0.509243 1.03944e-11 Force max component initial, final = 0.440364 9.35952e-12 Final line search alpha, max atom move = 1 9.35952e-12 Iterations, force evaluations = 1385 2769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.008 | 21.008 | 21.008 | 0.0 | 87.60 Neigh | 1.3654 | 1.3654 | 1.3654 | 0.0 | 5.69 Comm | 0.55874 | 0.55874 | 0.55874 | 0.0 | 2.33 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0028872 | 0.0028872 | 0.0028872 | 0.0 | 0.01 Other | | 1.047 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 264 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276489 -197.60544 -197.60544 10.635569 -72.752444 -2.8104444 107.46959 -197.60544 0 276500 -197.60625 -197.60625 -2.6294598 -8.9913458 1.0845164 0.018450084 -197.60625 0 276600 -197.60644 -197.60644 -1.5127295 -6.1538968 -1.5625422 3.1782504 -197.60644 0 276700 -197.60645 -197.60645 0.4426447 0.26336308 0.3659023 0.69866872 -197.60645 0 276800 -197.60645 -197.60645 0.57747399 0.51290885 0.65370701 0.5658061 -197.60645 0 276900 -197.60645 -197.60645 -0.0084338036 -0.032201135 0.02604601 -0.019146286 -197.60645 0 277000 -197.60645 -197.60645 -1.0202592e-05 -9.3929859e-07 -2.3257972e-05 -6.4105055e-06 -197.60645 0 277100 -197.60645 -197.60645 -1.760484e-05 -8.4256552e-06 -3.6208336e-05 -8.1805283e-06 -197.60645 0 277200 -197.60645 -197.60645 -1.9971345e-06 -2.0028771e-06 -2.0557292e-06 -1.9327972e-06 -197.60645 0 277300 -197.60645 -197.60645 8.2315043e-09 6.785235e-09 8.6875082e-09 9.2217696e-09 -197.60645 0 277400 -197.60645 -197.60645 5.3564443e-10 3.2683513e-10 -2.9178153e-10 1.5718797e-09 -197.60645 0 277414 -197.60645 -197.60645 8.7985926e-11 -6.1020414e-10 3.7138931e-10 5.0277261e-10 -197.60645 0 Loop time of 15.8619 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.605444587 -197.606449615 -197.606449615 Force two-norm initial, final = 0.424136 5.5386e-12 Force max component initial, final = 0.345547 1.96266e-12 Final line search alpha, max atom move = 1 1.96266e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.044 | 14.044 | 14.044 | 0.0 | 88.54 Neigh | 0.65102 | 0.65102 | 0.65102 | 0.0 | 4.10 Comm | 0.38118 | 0.38118 | 0.38118 | 0.0 | 2.40 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.018226 | 0.018226 | 0.018226 | 0.0 | 0.11 Other | | 0.7672 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277414 -197.56908 -197.56908 20.260487 -36.083284 2.6396955 94.225051 -197.56908 0 277500 -197.56974 -197.56974 -0.20550104 -1.9020486 2.1248984 -0.83935301 -197.56974 0 277600 -197.56976 -197.56976 0.43207866 -0.95951516 -0.13522104 2.3909722 -197.56976 0 277700 -197.56977 -197.56977 0.4179938 0.90974825 0.19990144 0.14433171 -197.56977 0 277800 -197.56977 -197.56977 0.037080587 -0.057714053 -0.033427666 0.20238348 -197.56977 0 277900 -197.56977 -197.56977 0.010856499 0.080396034 0.022742096 -0.070568632 -197.56977 0 278000 -197.56977 -197.56977 0.0043202081 0.0062190135 0.007427332 -0.00068572125 -197.56977 0 278100 -197.56977 -197.56977 -0.0010183851 0.00081242317 0.005521221 -0.0093887994 -197.56977 0 278200 -197.56977 -197.56977 9.1293688e-05 0.00029984368 4.199479e-05 -6.7957403e-05 -197.56977 0 278300 -197.56977 -197.56977 2.0347747e-05 2.5850692e-05 2.8156277e-05 7.0362717e-06 -197.56977 0 278400 -197.56977 -197.56977 -7.3437839e-09 -1.5268285e-08 -5.6343767e-09 -1.1286895e-09 -197.56977 0 278500 -197.56977 -197.56977 -1.9837507e-09 -3.1899848e-09 1.1225999e-09 -3.8838672e-09 -197.56977 0 278600 -197.56977 -197.56977 2.922172e-09 4.052392e-09 -1.6539449e-09 6.3680689e-09 -197.56977 0 278671 -197.56977 -197.56977 -6.4889791e-10 -4.8801364e-10 -7.7598139e-10 -6.8269869e-10 -197.56977 0 Loop time of 21.4914 on 1 procs for 1257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.569077348 -197.569766074 -197.569766074 Force two-norm initial, final = 0.330123 4.68786e-12 Force max component initial, final = 0.302994 2.49564e-12 Final line search alpha, max atom move = 1 2.49564e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 88.94 Neigh | 0.90014 | 0.90014 | 0.90014 | 0.0 | 4.19 Comm | 0.49931 | 0.49931 | 0.49931 | 0.0 | 2.32 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0026493 | 0.0026493 | 0.0026493 | 0.0 | 0.01 Other | | 0.974 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 186 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278671 -197.54468 -197.54468 11.610788 -26.790528 -1.2978843 62.920778 -197.54468 0 278700 -197.54496 -197.54496 0.048079783 -3.1007731 -6.7451563 9.9901688 -197.54496 0 278800 -197.54498 -197.54498 -0.95687862 -0.84858185 -2.4200021 0.39794807 -197.54498 0 278900 -197.54499 -197.54499 -0.39677794 -1.0361508 -0.44577651 0.29159351 -197.54499 0 279000 -197.54499 -197.54499 -0.064995874 -0.048898656 -0.0087808658 -0.1373081 -197.54499 0 279100 -197.54499 -197.54499 -0.00059097978 0.00083664199 0.0084542622 -0.011063843 -197.54499 0 279200 -197.54499 -197.54499 4.4914232e-05 0.00021149578 -6.3080435e-06 -7.044504e-05 -197.54499 0 279300 -197.54499 -197.54499 0.00025945189 4.4732111e-05 0.00050373436 0.0002298892 -197.54499 0 279377 -197.54499 -197.54499 3.4790949e-08 1.0014088e-08 6.6505521e-08 2.7853238e-08 -197.54499 0 Loop time of 12.0149 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.544680342 -197.544987147 -197.544987147 Force two-norm initial, final = 0.223693 3.54548e-09 Force max component initial, final = 0.20237 8.89508e-10 Final line search alpha, max atom move = 0.5 4.44754e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 89.86 Neigh | 0.39181 | 0.39181 | 0.39181 | 0.0 | 3.26 Comm | 0.17577 | 0.17577 | 0.17577 | 0.0 | 1.46 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.6484 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 279377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279377 -197.53222 -197.53222 -0.023765009 -24.11712 -7.5090419 31.554867 -197.53222 0 279400 -197.53229 -197.53229 -0.40497354 -0.4045533 -0.55685076 -0.25351655 -197.53229 0 279500 -197.53229 -197.53229 -0.22148113 -0.21591866 -0.23108365 -0.21744108 -197.53229 0 279600 -197.53229 -197.53229 -0.18472395 -0.14510952 -0.30086469 -0.10819765 -197.53229 0 279700 -197.53229 -197.53229 -0.032234589 -0.032645452 0.009037254 -0.073095569 -197.53229 0 279800 -197.53229 -197.53229 -0.0029717438 -0.0034436589 -0.00081159746 -0.0046599751 -197.53229 0 279900 -197.53229 -197.53229 -9.5088787e-07 -2.5122006e-05 7.3593799e-06 1.4909962e-05 -197.53229 0 280000 -197.53229 -197.53229 -1.8381595e-08 -1.7412787e-08 -2.4166279e-08 -1.3565719e-08 -197.53229 0 280100 -197.53229 -197.53229 1.6823696e-08 6.8197913e-09 2.4655916e-08 1.8995382e-08 -197.53229 0 280170 -197.53229 -197.53229 -4.9055249e-09 -1.6774657e-09 -1.0563726e-08 -2.4753832e-09 -197.53229 0 Loop time of 13.1289 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.532216612 -197.532293047 -197.532293047 Force two-norm initial, final = 0.131467 3.54283e-11 Force max component initial, final = 0.101498 3.39793e-11 Final line search alpha, max atom move = 1 3.39793e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.065 | 12.065 | 12.065 | 0.0 | 91.90 Neigh | 0.062307 | 0.062307 | 0.062307 | 0.0 | 0.47 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 1.09 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 0.8568 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 280170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280170 -197.53275 -197.53275 -0.35888221 -1.4347315 -7.0731986 7.4312834 -197.53275 0 280200 -197.53275 -197.53275 0.17132094 0.068317758 0.28147715 0.1641679 -197.53275 0 280300 -197.53275 -197.53275 0.2426096 0.24634655 0.30110254 0.18037971 -197.53275 0 280400 -197.53275 -197.53275 0.080444627 -0.17469603 0.11336174 0.30266817 -197.53275 0 280500 -197.53275 -197.53275 -0.25386719 -0.23027644 -0.21979675 -0.31152839 -197.53275 0 280600 -197.53275 -197.53275 -0.013077171 0.008929299 -0.10073504 0.05257423 -197.53275 0 280700 -197.53275 -197.53275 0.00012133885 -0.00077293684 0.00056760328 0.00056935012 -197.53275 0 280800 -197.53275 -197.53275 -1.6112455e-05 2.4430358e-06 5.974064e-06 -5.6754464e-05 -197.53275 0 280813 -197.53275 -197.53275 4.5587207e-07 -2.7156676e-05 -2.4682554e-05 5.3206845e-05 -197.53275 0 Loop time of 10.6117 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.532747031 -197.532753634 -197.532753634 Force two-norm initial, final = 0.0336989 2.11127e-07 Force max component initial, final = 0.0239035 1.71141e-07 Final line search alpha, max atom move = 1 1.71141e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9305 | 9.9305 | 9.9305 | 0.0 | 93.58 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 0.24 Comm | 0.069097 | 0.069097 | 0.069097 | 0.0 | 0.65 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.01 Other | | 0.5852 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 280813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280813 -197.54624 -197.54624 17.460514 30.189739 17.541326 4.650476 -197.54624 0 280900 -197.54628 -197.54628 -0.18775319 -0.1268594 -0.13597902 -0.30042115 -197.54628 0 281000 -197.54628 -197.54628 0.12511715 0.51552976 0.15938065 -0.29955895 -197.54628 0 281100 -197.54628 -197.54628 -0.12229268 0.12323442 0.10095367 -0.59106614 -197.54628 0 281200 -197.54629 -197.54629 -0.059317247 -0.30383435 -0.16205225 0.28793486 -197.54629 0 281300 -197.54629 -197.54629 0.065288252 0.18411809 -0.01876107 0.030507735 -197.54629 0 281400 -197.54629 -197.54629 0.0054609824 -0.012575686 0.020889493 0.0080691402 -197.54629 0 281500 -197.54629 -197.54629 0.031036648 0.044695521 0.019873956 0.028540465 -197.54629 0 281555 -197.54629 -197.54629 0.0019831882 0.005704904 -0.0003143749 0.00055903542 -197.54629 0 Loop time of 12.0917 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 = -197.546242473 -197.546285166 -197.546285166 Force two-norm initial, final = 0.114549 2.27363e-05 Force max component initial, final = 0.0971084 1.83508e-05 Final line search alpha, max atom move = 1 1.83508e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 92.28 Neigh | 0.026055 | 0.026055 | 0.026055 | 0.0 | 0.22 Comm | 0.30209 | 0.30209 | 0.30209 | 0.0 | 2.50 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.6033 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 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 : 281555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281555 -197.57183 -197.57183 -0.24682943 30.299795 18.105794 -49.146077 -197.57183 0 281600 -197.57206 -197.57206 -2.0473359 0.9484064 -1.8271269 -5.263287 -197.57206 0 281700 -197.57208 -197.57208 1.3274049 1.7562962 3.6610929 -1.4351743 -197.57208 0 281800 -197.57208 -197.57208 1.2275251 -0.37897203 0.83520978 3.2263377 -197.57208 0 281900 -197.57208 -197.57208 -0.12431239 -0.30417367 -0.30541724 0.23665374 -197.57208 0 282000 -197.57209 -197.57209 0.018508604 0.098322031 0.059572527 -0.10236875 -197.57209 0 282100 -197.57209 -197.57209 -0.015085001 -0.049193817 -0.023826358 0.027765171 -197.57209 0 282200 -197.57209 -197.57209 -0.011693074 -0.0076147985 -0.0061926857 -0.021271739 -197.57209 0 282300 -197.57209 -197.57209 -0.00049855015 -0.0011890649 -0.00041347894 0.00010689337 -197.57209 0 282400 -197.57209 -197.57209 -1.3010673e-06 4.5637625e-07 9.4598704e-07 -5.3055653e-06 -197.57209 0 282500 -197.57209 -197.57209 -5.6422073e-08 -1.1183592e-07 7.8310572e-10 -5.821341e-08 -197.57209 0 282550 -197.57209 -197.57209 2.3476157e-09 4.3701008e-09 1.6840275e-09 9.8871882e-10 -197.57209 0 Loop time of 17.4652 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.571828278 -197.57208549 -197.57208549 Force two-norm initial, final = 0.198295 1.90731e-11 Force max component initial, final = 0.158099 1.40569e-11 Final line search alpha, max atom move = 1 1.40569e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.095 | 15.095 | 15.095 | 0.0 | 86.43 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 5.99 Comm | 0.3547 | 0.3547 | 0.3547 | 0.0 | 2.03 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.042817 | 0.042817 | 0.042817 | 0.0 | 0.25 Other | | 0.9256 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 241 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282550 -197.60833 -197.60833 -20.050612 33.732401 -2.5593367 -91.3249 -197.60833 0 282600 -197.60897 -197.60897 0.96747734 1.6491871 1.0160452 0.23719978 -197.60897 0 282700 -197.60899 -197.60899 0.35500172 0.72718401 0.27107363 0.066747524 -197.60899 0 282800 -197.60899 -197.60899 0.13495545 0.17041782 0.050464241 0.18398428 -197.60899 0 282900 -197.60899 -197.60899 -0.0062520364 0.020162194 0.0025878033 -0.041506106 -197.60899 0 283000 -197.60899 -197.60899 -6.8739864e-05 -0.00052377765 -0.00050234487 0.00081990292 -197.60899 0 283100 -197.60899 -197.60899 5.4808679e-06 -2.1580529e-05 2.5360729e-05 1.2662405e-05 -197.60899 0 283156 -197.60899 -197.60899 7.354603e-09 -2.9698691e-07 -1.6093895e-08 3.3514461e-07 -197.60899 0 Loop time of 10.1611 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.608327519 -197.608989291 -197.608989291 Force two-norm initial, final = 0.318595 7.94248e-09 Force max component initial, final = 0.293778 1.86391e-09 Final line search alpha, max atom move = 1 1.86391e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.117 | 9.117 | 9.117 | 0.0 | 89.72 Neigh | 0.34867 | 0.34867 | 0.34867 | 0.0 | 3.43 Comm | 0.23026 | 0.23026 | 0.23026 | 0.0 | 2.27 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.01 Other | | 0.4638 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 283156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283156 -197.65517 -197.65517 -27.418937 48.14381 -0.39404573 -130.00658 -197.65517 0 283200 -197.65628 -197.65628 15.094877 21.285895 13.617793 10.380944 -197.65628 0 283300 -197.65638 -197.65638 -1.8727379 -3.4844484 -7.4749902 5.3412248 -197.65638 0 283400 -197.6564 -197.6564 0.28658292 0.74477555 0.59155139 -0.47657816 -197.6564 0 283500 -197.6564 -197.6564 -1.0850414 -0.7906799 -0.54082431 -1.9236201 -197.6564 0 283600 -197.65641 -197.65641 -0.52150562 -0.41196737 -0.4202931 -0.73225639 -197.65641 0 283700 -197.65641 -197.65641 -0.065934604 -0.12056604 -0.066190793 -0.011046979 -197.65641 0 283800 -197.65641 -197.65641 -0.00095288977 -0.0024215721 0.00042815098 -0.00086524816 -197.65641 0 283900 -197.65641 -197.65641 0.00028414337 9.7307303e-05 0.00046953095 0.00028559185 -197.65641 0 283933 -197.65641 -197.65641 -2.7862183e-06 -3.9750271e-05 -3.8983145e-05 7.0374761e-05 -197.65641 0 Loop time of 14.2377 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655165973 -197.65640579 -197.65640579 Force two-norm initial, final = 0.45222 2.89025e-07 Force max component initial, final = 0.418144 2.26372e-07 Final line search alpha, max atom move = 1 2.26372e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.793 | 11.793 | 11.793 | 0.0 | 82.83 Neigh | 1.4346 | 1.4346 | 1.4346 | 0.0 | 10.08 Comm | 0.29042 | 0.29042 | 0.29042 | 0.0 | 2.04 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.01 Other | | 0.7177 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 298 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283933 -197.71156 -197.71156 -28.281131 59.575107 6.3235886 -150.74209 -197.71156 0 284000 -197.71316 -197.71316 2.6258325 3.5705031 -6.8180628 11.125057 -197.71316 0 284100 -197.71326 -197.71326 -0.31619373 -0.84186858 -2.0721134 1.9654008 -197.71326 0 284200 -197.71327 -197.71327 -0.48326041 0.018504424 -1.516655 0.048369362 -197.71327 0 284300 -197.71327 -197.71327 0.017161036 0.1023559 0.032768036 -0.083640831 -197.71327 0 284400 -197.71327 -197.71327 0.00075859437 -0.0015886345 -0.0001156837 0.0039801013 -197.71327 0 284500 -197.71327 -197.71327 5.2779127e-05 -0.00015478208 2.4313354e-05 0.0002888061 -197.71327 0 284600 -197.71327 -197.71327 -2.0188735e-06 -0.00044294304 0.00048230492 -4.54185e-05 -197.71327 0 284700 -197.71327 -197.71327 5.9663515e-07 2.1517311e-06 -1.6602783e-06 1.2984527e-06 -197.71327 0 Loop time of 13.1706 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.711557921 -197.713266544 -197.713266544 Force two-norm initial, final = 0.529185 1.30568e-08 Force max component initial, final = 0.484723 6.91587e-09 Final line search alpha, max atom move = 1 6.91587e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 88.64 Neigh | 0.63566 | 0.63566 | 0.63566 | 0.0 | 4.83 Comm | 0.22127 | 0.22127 | 0.22127 | 0.0 | 1.68 Output | 0.016531 | 0.016531 | 0.016531 | 0.0 | 0.13 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.01 Other | | 0.6213 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 126 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 : 284700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284700 -197.7754 -197.7754 -28.031749 61.719964 7.9233529 -153.73856 -197.7754 0 284800 -197.77739 -197.77739 -0.74187181 3.7586238 -2.5949955 -3.3892438 -197.77739 0 284900 -197.77742 -197.77742 -0.17929733 -0.17887706 -0.18991111 -0.16910381 -197.77742 0 285000 -197.77742 -197.77742 0.027714399 -0.037769189 -0.064786671 0.18569906 -197.77742 0 285100 -197.77742 -197.77742 0.2270073 0.31811924 0.32350265 0.039400001 -197.77742 0 285200 -197.77742 -197.77742 0.11006213 0.14393551 0.14636049 0.039890394 -197.77742 0 285300 -197.77742 -197.77742 0.019333175 0.031187054 0.032559795 -0.0057473227 -197.77742 0 285400 -197.77742 -197.77742 0.0017495063 -0.00014969616 0.0032509545 0.0021472607 -197.77742 0 285500 -197.77742 -197.77742 -0.00053004545 -0.0017768241 0.00095394937 -0.00076726161 -197.77742 0 285600 -197.77742 -197.77742 5.1236391e-06 5.9478538e-06 4.2411073e-06 5.1819562e-06 -197.77742 0 285700 -197.77742 -197.77742 -8.4811457e-10 -8.5657228e-10 2.4045232e-10 -1.9282238e-09 -197.77742 0 285707 -197.77742 -197.77742 1.5931218e-08 4.8860062e-08 -1.0450536e-08 9.3841285e-09 -197.77742 0 Loop time of 17.0514 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.775404965 -197.77742298 -197.77742298 Force two-norm initial, final = 0.542475 1.63582e-10 Force max component initial, final = 0.494237 1.57003e-10 Final line search alpha, max atom move = 1 1.57003e-10 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 88.71 Neigh | 0.57855 | 0.57855 | 0.57855 | 0.0 | 3.39 Comm | 0.37154 | 0.37154 | 0.37154 | 0.0 | 2.18 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.13 Other | | 0.9523 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 121 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 : 285707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285707 -197.84484 -197.84484 -45.258879 51.723029 6.4565968 -193.95626 -197.84484 0 285800 -197.84757 -197.84757 -2.6847272 -3.865338 -2.2973669 -1.8914767 -197.84757 0 285900 -197.84763 -197.84763 0.42623607 1.0933623 0.7645819 -0.57923601 -197.84763 0 286000 -197.84763 -197.84763 -0.80479634 -0.86389544 0.63546939 -2.185963 -197.84763 0 286100 -197.84764 -197.84764 -0.084405166 -0.11784993 -0.19265493 0.057289371 -197.84764 0 286200 -197.84764 -197.84764 0.0027837989 -0.027631693 0.019176539 0.016806551 -197.84764 0 286300 -197.84764 -197.84764 -0.00072629597 -0.0033501769 -0.001025556 0.002196845 -197.84764 0 286400 -197.84764 -197.84764 -7.9169113e-05 -8.1783354e-05 6.7477429e-05 -0.00022320141 -197.84764 0 286500 -197.84764 -197.84764 -7.5769426e-08 -6.192262e-08 2.3855703e-07 -4.0394269e-07 -197.84764 0 286600 -197.84764 -197.84764 -9.4788616e-10 -1.0087216e-09 -1.3716192e-09 -4.633177e-10 -197.84764 0 286700 -197.84764 -197.84764 -1.1239285e-09 -4.296925e-09 -5.3356003e-10 1.4586996e-09 -197.84764 0 286729 -197.84764 -197.84764 -1.4203966e-09 -2.139898e-09 -1.0078522e-09 -1.1134395e-09 -197.84764 0 Loop time of 17.9912 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.844841277 -197.847636359 -197.847636359 Force two-norm initial, final = 0.654984 8.80108e-12 Force max component initial, final = 0.623388 6.87392e-12 Final line search alpha, max atom move = 1 6.87392e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 86.98 Neigh | 1.1429 | 1.1429 | 1.1429 | 0.0 | 6.35 Comm | 0.28011 | 0.28011 | 0.28011 | 0.0 | 1.56 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.01 Other | | 0.9158 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 234 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286729 -197.91808 -197.91808 -49.360259 43.57741 8.4963229 -200.15451 -197.91808 0 286800 -197.92093 -197.92093 6.3258066 12.255257 22.288284 -15.566121 -197.92093 0 286900 -197.92119 -197.92119 2.0841641 2.5895346 -2.6200125 6.2829701 -197.92119 0 287000 -197.92122 -197.92122 0.86637239 1.1004645 1.5763928 -0.07774015 -197.92122 0 287100 -197.92122 -197.92122 -0.1644796 -0.23208078 -0.18777168 -0.073586335 -197.92122 0 287200 -197.92122 -197.92122 0.7780083 0.9941191 0.68109505 0.65881075 -197.92122 0 287300 -197.92122 -197.92122 -0.0083371731 -0.026736276 -0.012858318 0.014583075 -197.92122 0 287400 -197.92122 -197.92122 -0.0098607339 -0.010483103 -0.01625325 -0.0028458486 -197.92122 0 287500 -197.92122 -197.92122 -0.0012220415 -0.00066483699 -0.0012329059 -0.0017683814 -197.92122 0 287593 -197.92122 -197.92122 -3.1137641e-07 1.2556742e-07 -9.3254528e-07 -1.2715137e-07 -197.92122 0 Loop time of 15.7068 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.918078287 -197.921218495 -197.921218495 Force two-norm initial, final = 0.668839 2.84562e-08 Force max component initial, final = 0.643096 6.11132e-09 Final line search alpha, max atom move = 0.5 3.05566e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.183 | 13.183 | 13.183 | 0.0 | 83.93 Neigh | 1.388 | 1.388 | 1.388 | 0.0 | 8.84 Comm | 0.31219 | 0.31219 | 0.31219 | 0.0 | 1.99 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 0.8215 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 288 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287593 -197.99272 -197.99272 -31.791023 55.543594 14.607851 -165.52451 -197.99272 0 287600 -197.9944 -197.9944 9.4907627 2.9764419 7.7666307 17.729215 -197.9944 0 287700 -197.99523 -197.99523 -10.639268 -10.910463 -6.658859 -14.348482 -197.99523 0 287800 -197.99529 -197.99529 1.1340294 0.48224004 0.61030316 2.3095451 -197.99529 0 287900 -197.9953 -197.9953 0.22604079 0.10549361 0.033204149 0.5394246 -197.9953 0 288000 -197.9953 -197.9953 0.37641623 0.68594886 0.082910354 0.36038947 -197.9953 0 288100 -197.9953 -197.9953 -0.039091552 -0.10439056 0.035317453 -0.048201545 -197.9953 0 288200 -197.9953 -197.9953 -0.0042310828 -0.010299507 0.016434533 -0.018828275 -197.9953 0 288300 -197.9953 -197.9953 -0.0057272837 -0.063736647 0.050606196 -0.0040514003 -197.9953 0 288400 -197.9953 -197.9953 0.0018438596 -0.0057413969 -0.0016456019 0.012918578 -197.9953 0 288500 -197.9953 -197.9953 0.0014908048 0.0026505866 -0.010312538 0.012134366 -197.9953 0 288600 -197.9953 -197.9953 0.00096498967 0.00047818767 0.00052716853 0.0018896128 -197.9953 0 288639 -197.9953 -197.9953 -0.0029271839 -0.00023880357 -0.0029131913 -0.0056295567 -197.9953 0 Loop time of 18.8564 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.992718749 -197.995300062 -197.995300062 Force two-norm initial, final = 0.573807 2.59456e-05 Force max component initial, final = 0.531612 1.80844e-05 Final line search alpha, max atom move = 1 1.80844e-05 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 84.90 Neigh | 1.5587 | 1.5587 | 1.5587 | 0.0 | 8.27 Comm | 0.3793 | 0.3793 | 0.3793 | 0.0 | 2.01 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.01 Other | | 0.9064 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 324 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288639 -198.06311 -198.06311 -39.171094 45.717399 16.949129 -180.17981 -198.06311 0 288700 -198.06561 -198.06561 0.31262255 2.578364 -1.5943678 -0.046128579 -198.06561 0 288800 -198.06572 -198.06572 -0.55911469 -0.23607816 -0.38538388 -1.055882 -198.06572 0 288900 -198.06573 -198.06573 -0.99812376 -0.58605743 -0.8608417 -1.5474721 -198.06573 0 289000 -198.06573 -198.06573 -0.53110962 -0.35968079 -0.61280117 -0.62084691 -198.06573 0 289100 -198.06573 -198.06573 0.017405874 0.003581476 0.079680885 -0.031044739 -198.06573 0 289200 -198.06573 -198.06573 6.1165531e-06 -0.00012906891 4.5433093e-05 0.00010198548 -198.06573 0 289256 -198.06573 -198.06573 4.9334456e-05 4.0293517e-05 0.00012177368 -1.4063825e-05 -198.06573 0 Loop time of 10.9933 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.063109561 -198.065726383 -198.065726383 Force two-norm initial, final = 0.60883 4.90001e-07 Force max component initial, final = 0.578544 3.90903e-07 Final line search alpha, max atom move = 1 3.90903e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3134 | 9.3134 | 9.3134 | 0.0 | 84.72 Neigh | 0.75823 | 0.75823 | 0.75823 | 0.0 | 6.90 Comm | 0.24132 | 0.24132 | 0.24132 | 0.0 | 2.20 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.6789 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 168 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289256 -198.12603 -198.12603 -29.752443 27.164108 27.90035 -144.32179 -198.12603 0 289300 -198.12773 -198.12773 13.337765 19.172503 -7.3278553 28.168646 -198.12773 0 289400 -198.12789 -198.12789 -0.5661192 -1.5741252 -2.0089637 1.8847313 -198.12789 0 289500 -198.12793 -198.12793 -0.67440787 -0.65058745 -0.47994345 -0.8926927 -198.12793 0 289600 -198.12793 -198.12793 -0.014892131 -0.067752024 -0.080043844 0.10311947 -198.12793 0 289700 -198.12794 -198.12794 -0.0030290114 0.14275942 -0.25147833 0.099631882 -198.12794 0 289800 -198.12794 -198.12794 -0.0027489043 0.0253917 -0.016111905 -0.017526507 -198.12794 0 289900 -198.12794 -198.12794 -0.00014106521 0.0011365488 -0.0011638447 -0.00039589965 -198.12794 0 290000 -198.12794 -198.12794 -4.8935461e-05 -0.00074509387 0.0006691881 -7.0900614e-05 -198.12794 0 290027 -198.12794 -198.12794 2.0257683e-06 -3.5949666e-05 -3.7276484e-06 4.5754619e-05 -198.12794 0 Loop time of 14.2168 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.126027655 -198.127935282 -198.127935282 Force two-norm initial, final = 0.488832 2.83909e-07 Force max component initial, final = 0.463281 1.46907e-07 Final line search alpha, max atom move = 1 1.46907e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.753 | 11.753 | 11.753 | 0.0 | 82.67 Neigh | 1.4428 | 1.4428 | 1.4428 | 0.0 | 10.15 Comm | 0.29532 | 0.29532 | 0.29532 | 0.0 | 2.08 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 0.7241 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 313 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290027 -198.17647 -198.17647 -27.485866 1.4039086 32.619343 -116.48085 -198.17647 0 290100 -198.17759 -198.17759 5.2277134 8.0378781 12.23007 -4.5848078 -198.17759 0 290200 -198.17767 -198.17767 0.5494727 -1.4109039 -2.2050829 5.2644048 -198.17767 0 290300 -198.17771 -198.17771 0.88348982 1.8038816 1.7959137 -0.9493258 -198.17771 0 290400 -198.17772 -198.17772 0.030100381 0.185146 -0.19535743 0.10051258 -198.17772 0 290500 -198.17772 -198.17772 -0.0037618166 -0.011689524 -0.0054187466 0.0058228207 -198.17772 0 290600 -198.17772 -198.17772 0.052447796 0.091673158 -0.037939128 0.10360936 -198.17772 0 290700 -198.17772 -198.17772 0.017357853 0.043333737 0.0045681518 0.0041716701 -198.17772 0 290800 -198.17772 -198.17772 -0.0034234475 -0.0028188 0.0053319412 -0.012783484 -198.17772 0 290900 -198.17772 -198.17772 -0.00028260525 0.00012376466 -0.00012307686 -0.00084850355 -198.17772 0 291000 -198.17772 -198.17772 -0.0001108162 -8.0386049e-05 -0.00016240752 -8.9655025e-05 -198.17772 0 291100 -198.17772 -198.17772 -2.3523852e-08 -5.213625e-08 -5.4107775e-08 3.567247e-08 -198.17772 0 291131 -198.17772 -198.17772 -8.5881904e-08 -8.3249166e-08 -9.1729248e-08 -8.2667297e-08 -198.17772 0 Loop time of 20.0456 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.176469432 -198.177717134 -198.177717134 Force two-norm initial, final = 0.395468 1.39349e-09 Force max component initial, final = 0.373835 3.84522e-10 Final line search alpha, max atom move = 0.5 1.92261e-10 Iterations, force evaluations = 1104 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.78 | 16.78 | 16.78 | 0.0 | 83.71 Neigh | 1.8684 | 1.8684 | 1.8684 | 0.0 | 9.32 Comm | 0.43536 | 0.43536 | 0.43536 | 0.0 | 2.17 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.002264 | 0.002264 | 0.002264 | 0.0 | 0.01 Other | | 0.9592 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 Neighbor list builds = 405 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291131 -198.2117 -198.2117 -27.187247 -31.061708 33.222091 -83.722124 -198.2117 0 291200 -198.21229 -198.21229 2.9335183 9.3479709 1.5556928 -2.1031088 -198.21229 0 291300 -198.21236 -198.21236 -1.9391205 -1.1067684 -2.0477602 -2.6628329 -198.21236 0 291400 -198.21236 -198.21236 0.037757573 0.11264618 0.11518312 -0.11455658 -198.21236 0 291500 -198.21236 -198.21236 0.053322262 0.55073765 -0.42711445 0.036343585 -198.21236 0 291600 -198.21236 -198.21236 0.024428804 -0.028376717 0.050337681 0.051325449 -198.21236 0 291700 -198.21236 -198.21236 -0.00037095109 0.0059816798 -0.010206745 0.0031122124 -198.21236 0 291800 -198.21236 -198.21236 -0.00080816296 -0.00061061944 -0.00046030503 -0.0013535644 -198.21236 0 291900 -198.21236 -198.21236 -1.0119149e-06 -7.389125e-06 -8.3468253e-06 1.2700206e-05 -198.21236 0 292000 -198.21236 -198.21236 -9.0502575e-08 -6.565045e-08 -8.3159398e-08 -1.2269788e-07 -198.21236 0 292100 -198.21236 -198.21236 -2.2918516e-09 1.1555938e-08 5.746624e-09 -2.4178117e-08 -198.21236 0 292200 -198.21236 -198.21236 -2.4156232e-10 -3.5038161e-10 -2.577756e-10 -1.1652976e-10 -198.21236 0 292273 -198.21236 -198.21236 6.2294843e-11 8.8993626e-10 2.4428838e-11 -7.2748057e-10 -198.21236 0 Loop time of 19.4414 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211699572 -198.212360997 -198.212360997 Force two-norm initial, final = 0.310439 4.8064e-12 Force max component initial, final = 0.26865 2.85542e-12 Final line search alpha, max atom move = 1 2.85542e-12 Iterations, force evaluations = 1142 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.299 | 17.299 | 17.299 | 0.0 | 88.98 Neigh | 0.62357 | 0.62357 | 0.62357 | 0.0 | 3.21 Comm | 0.34645 | 0.34645 | 0.34645 | 0.0 | 1.78 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0024884 | 0.0024884 | 0.0024884 | 0.0 | 0.01 Other | | 1.17 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23298 ave 23298 max 23298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23298 Ave neighs/atom = 200.845 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292273 -198.23016 -198.23016 -8.1040672 -36.662701 51.051426 -38.700927 -198.23016 0 292300 -198.23033 -198.23033 0.75723701 -2.7295974 1.2253922 3.7759162 -198.23033 0 292400 -198.23034 -198.23034 0.26498787 0.57992792 0.64692111 -0.43188543 -198.23034 0 292500 -198.23034 -198.23034 -0.014965945 0.11996877 -0.20968921 0.044822603 -198.23034 0 292600 -198.23034 -198.23034 -0.025703829 -0.024051426 -0.23814804 0.18508797 -198.23034 0 292700 -198.23034 -198.23034 -0.026003933 -0.00036596385 -0.032786327 -0.044859508 -198.23034 0 292800 -198.23034 -198.23034 -0.0030461862 -0.033084291 0.0072704584 0.016675274 -198.23034 0 292900 -198.23034 -198.23034 -0.0014137747 -0.0017245544 -0.00070468094 -0.0018120888 -198.23034 0 293000 -198.23034 -198.23034 -0.00012706376 -0.00012502522 -0.00012619428 -0.00012997176 -198.23034 0 293088 -198.23034 -198.23034 7.7807012e-07 8.5035754e-07 6.7581269e-07 8.0804014e-07 -198.23034 0 Loop time of 13.6267 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230161166 -198.230342369 -198.230342369 Force two-norm initial, final = 0.23834 4.81003e-09 Force max component initial, final = 0.163788 2.72849e-09 Final line search alpha, max atom move = 1 2.72849e-09 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.26 | 12.26 | 12.26 | 0.0 | 89.97 Neigh | 0.25759 | 0.25759 | 0.25759 | 0.0 | 1.89 Comm | 0.28424 | 0.28424 | 0.28424 | 0.0 | 2.09 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.01 Other | | 0.8228 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 Neighbor list builds = 56 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 : 293088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293088 -198.23166 -198.23166 -0.81526478 -55.576747 55.407973 -2.2770208 -198.23166 0 293100 -198.23171 -198.23171 -0.34804146 -2.4425381 -1.1176773 2.5160911 -198.23171 0 293200 -198.23171 -198.23171 0.019688676 -0.0025931611 -0.086703327 0.14836251 -198.23171 0 293300 -198.23172 -198.23172 0.07617382 0.14714055 0.14454192 -0.063161018 -198.23172 0 293400 -198.23172 -198.23172 0.00018882575 0.0036724273 -0.0015488468 -0.0015571033 -198.23172 0 293491 -198.23172 -198.23172 -3.3673944e-09 1.6720237e-07 -1.2419542e-07 -5.3109138e-08 -198.23172 0 Loop time of 6.68394 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.231659859 -198.231715059 -198.231715059 Force two-norm initial, final = 0.251967 6.03436e-08 Force max component initial, final = 0.178297 1.37603e-08 Final line search alpha, max atom move = 0.5 6.88017e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1069 | 6.1069 | 6.1069 | 0.0 | 91.37 Neigh | 0.068158 | 0.068158 | 0.068158 | 0.0 | 1.02 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 2.02 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.01 Other | | 0.3726 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 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 : 293491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293491 -198.21852 -198.21852 5.6539955 -69.958594 57.435583 29.484997 -198.21852 0 293500 -198.21864 -198.21864 -0.66426485 0.41189181 0.5392724 -2.9439588 -198.21864 0 293600 -198.21867 -198.21867 -0.38588846 -0.63655123 -1.1056607 0.58454659 -198.21867 0 293700 -198.21867 -198.21867 -0.29638608 -0.37600042 -0.27248858 -0.24066922 -198.21867 0 293800 -198.21867 -198.21867 -0.10465009 0.045949158 -0.067916035 -0.2919834 -198.21867 0 293900 -198.21867 -198.21867 0.043364669 0.12217079 0.21556135 -0.20763813 -198.21867 0 294000 -198.21867 -198.21867 0.025466463 0.13964168 -0.062510762 -0.00073152841 -198.21867 0 294100 -198.21867 -198.21867 0.0012580523 -0.0014547742 0.0010203651 0.0042085659 -198.21867 0 294200 -198.21867 -198.21867 5.1177888e-05 0.0044857189 -0.0039913548 -0.00034083038 -198.21867 0 294300 -198.21867 -198.21867 -7.1282222e-08 3.2981072e-06 1.0926988e-06 -4.6046526e-06 -198.21867 0 294400 -198.21867 -198.21867 -3.6684898e-10 1.2224753e-08 -2.2732611e-08 9.4073116e-09 -198.21867 0 294500 -198.21867 -198.21867 8.884385e-11 -1.3925779e-09 -1.6653397e-09 3.3244491e-09 -198.21867 0 294600 -198.21867 -198.21867 -6.8812907e-10 -1.5896747e-09 -6.087774e-10 1.3406487e-10 -198.21867 0 294631 -198.21867 -198.21867 6.3073832e-11 3.3161941e-11 -1.2744679e-10 2.8350635e-10 -198.21867 0 Loop time of 18.783 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218517278 -198.218669145 -198.218669145 Force two-norm initial, final = 0.306123 1.27683e-12 Force max component initial, final = 0.224435 9.0947e-13 Final line search alpha, max atom move = 1 9.0947e-13 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.32 | 17.32 | 17.32 | 0.0 | 92.21 Neigh | 0.076406 | 0.076406 | 0.076406 | 0.0 | 0.41 Comm | 0.33486 | 0.33486 | 0.33486 | 0.0 | 1.78 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.063515 | 0.063515 | 0.063515 | 0.0 | 0.34 Other | | 0.9875 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23161 ave 23161 max 23161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23161 Ave neighs/atom = 199.664 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 : 294631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294631 -198.19262 -198.19262 11.528159 -1.3369692 -21.552451 57.473897 -198.19262 0 294700 -198.19292 -198.19292 -1.8944306 -2.0305699 -1.7155133 -1.9372088 -198.19292 0 294800 -198.19293 -198.19293 -0.67249508 -0.66482783 -0.76322186 -0.58943556 -198.19293 0 294900 -198.19293 -198.19293 0.20693319 0.51928898 0.34185129 -0.2403407 -198.19293 0 295000 -198.19293 -198.19293 -0.22797259 -0.22284785 -0.21429607 -0.24677383 -198.19293 0 295100 -198.19293 -198.19293 -0.00049383337 -0.028196603 0.012947822 0.01376728 -198.19293 0 295200 -198.19293 -198.19293 0.010683567 0.0033259784 0.00010923114 0.028615492 -198.19293 0 295300 -198.19293 -198.19293 -0.019444594 -0.018236553 -0.013282952 -0.026814276 -198.19293 0 295400 -198.19293 -198.19293 -2.8057957e-05 0.00043624972 7.6127233e-05 -0.00059655082 -198.19293 0 295500 -198.19293 -198.19293 -2.6342305e-07 -1.6721965e-06 1.2635693e-06 -3.8164189e-07 -198.19293 0 295600 -198.19293 -198.19293 2.9487682e-09 -1.3852111e-08 2.8063946e-08 -5.3655302e-09 -198.19293 0 295620 -198.19293 -198.19293 -2.3159883e-09 -5.9678755e-09 4.98286e-09 -5.9629496e-09 -198.19293 0 Loop time of 16.4032 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192616519 -198.192933384 -198.192933384 Force two-norm initial, final = 0.200825 3.27917e-11 Force max component initial, final = 0.184389 1.91478e-11 Final line search alpha, max atom move = 1 1.91478e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 91.84 Neigh | 0.1692 | 0.1692 | 0.1692 | 0.0 | 1.03 Comm | 0.36928 | 0.36928 | 0.36928 | 0.0 | 2.25 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.038865 | 0.038865 | 0.038865 | 0.0 | 0.24 Other | | 0.7601 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295620 -198.16421 -198.16421 6.4221775 -89.68091 50.734529 58.212914 -198.16421 0 295700 -198.16463 -198.16463 1.6301176 1.4887566 2.2896921 1.111904 -198.16463 0 295800 -198.16463 -198.16463 0.11233636 0.09510434 0.067900644 0.1740041 -198.16463 0 295900 -198.16463 -198.16463 -0.25435964 -0.45576013 -0.27364432 -0.033674478 -198.16463 0 296000 -198.16463 -198.16463 -0.018781735 -0.026148275 -0.012469485 -0.017727444 -198.16463 0 296100 -198.16463 -198.16463 -0.0019879586 -0.0017530731 -0.0025497394 -0.0016610634 -198.16463 0 296200 -198.16463 -198.16463 -7.0266092e-05 -0.00010645938 -3.6751881e-05 -6.7587013e-05 -198.16463 0 296261 -198.16463 -198.16463 3.2538917e-06 -2.3487121e-06 -1.3098475e-05 2.5208862e-05 -198.16463 0 Loop time of 11.037 on 1 procs for 641 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 = -198.164205927 -198.164632692 -198.164632692 Force two-norm initial, final = 0.382128 1.10948e-07 Force max component initial, final = 0.287737 8.08706e-08 Final line search alpha, max atom move = 1 8.08706e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8428 | 9.8428 | 9.8428 | 0.0 | 89.18 Neigh | 0.42069 | 0.42069 | 0.42069 | 0.0 | 3.81 Comm | 0.24034 | 0.24034 | 0.24034 | 0.0 | 2.18 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.01 Other | | 0.5315 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 72 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 : 296261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296261 -198.13 -198.13 9.1060069 -92.546264 48.176356 71.687929 -198.13 0 296300 -198.13056 -198.13056 8.0166248 0.012804806 10.066709 13.97036 -198.13056 0 296400 -198.13059 -198.13059 1.9972795 1.5297151 0.50448947 3.9576338 -198.13059 0 296500 -198.13059 -198.13059 0.13910137 0.51505688 0.31942265 -0.41717541 -198.13059 0 296600 -198.13059 -198.13059 -0.22748205 -0.30921113 -0.17976387 -0.19347116 -198.13059 0 296700 -198.13059 -198.13059 0.013020394 0.02591918 0.0099125432 0.003229458 -198.13059 0 296800 -198.13059 -198.13059 0.0020031629 -0.0030551647 0.0030961594 0.0059684941 -198.13059 0 296900 -198.13059 -198.13059 0.00094865499 0.00084895588 0.0013785073 0.00061850183 -198.13059 0 297000 -198.13059 -198.13059 1.2513223e-06 7.2432703e-06 7.1969359e-06 -1.0686239e-05 -198.13059 0 297029 -198.13059 -198.13059 -1.6676799e-07 -4.9761573e-06 -6.5957286e-06 1.1071582e-05 -198.13059 0 Loop time of 13.1361 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.130000453 -198.130588376 -198.130588376 Force two-norm initial, final = 0.409479 6.04131e-08 Force max component initial, final = 0.296943 3.55188e-08 Final line search alpha, max atom move = 1 3.55188e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.691 | 11.691 | 11.691 | 0.0 | 89.00 Neigh | 0.48405 | 0.48405 | 0.48405 | 0.0 | 3.68 Comm | 0.28579 | 0.28579 | 0.28579 | 0.0 | 2.18 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 0.01 Other | | 0.6735 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 297029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297029 -198.09397 -198.09397 19.231615 -70.91665 45.179481 83.432013 -198.09397 0 297100 -198.09462 -198.09462 0.56471706 1.0976484 -1.3671067 1.9636095 -198.09462 0 297200 -198.09463 -198.09463 0.87492281 0.40245292 1.7247518 0.49756374 -198.09463 0 297300 -198.09464 -198.09464 0.83257736 1.0994738 0.78629014 0.61196809 -198.09464 0 297400 -198.09464 -198.09464 0.019987388 0.022987554 0.020318503 0.016656107 -198.09464 0 297500 -198.09464 -198.09464 -0.0013921036 -0.0049067209 -0.0022695701 0.0029999802 -198.09464 0 297600 -198.09464 -198.09464 -0.046497797 -0.07355302 -0.025627139 -0.040313231 -198.09464 0 297700 -198.09464 -198.09464 -0.0014109693 -0.0063553853 0.015338215 -0.013215738 -198.09464 0 297800 -198.09464 -198.09464 0.00021306493 0.00018943665 0.0002060744 0.00024368373 -198.09464 0 297900 -198.09464 -198.09464 1.3570402e-08 9.3920979e-09 3.248712e-08 -1.1680105e-09 -198.09464 0 298000 -198.09464 -198.09464 1.242235e-08 -3.1968912e-09 3.0408945e-08 1.0054996e-08 -198.09464 0 298067 -198.09464 -198.09464 1.0761085e-09 3.2401886e-10 6.1738109e-10 2.2869256e-09 -198.09464 0 Loop time of 17.724 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093966721 -198.094638329 -198.094638329 Force two-norm initial, final = 0.384223 8.09892e-12 Force max component initial, final = 0.267716 7.33747e-12 Final line search alpha, max atom move = 1 7.33747e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 89.05 Neigh | 0.66094 | 0.66094 | 0.66094 | 0.0 | 3.73 Comm | 0.25605 | 0.25605 | 0.25605 | 0.0 | 1.44 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.01 Other | | 1.021 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 298067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298067 -198.06015 -198.06015 30.392892 -48.487119 47.323779 92.342015 -198.06015 0 298100 -198.06079 -198.06079 2.7526538 10.480883 10.477152 -12.700073 -198.06079 0 298200 -198.06084 -198.06084 -0.57581074 -0.32455147 -0.70479623 -0.69808452 -198.06084 0 298300 -198.06085 -198.06085 0.070383377 0.029149815 -0.0035605099 0.18556083 -198.06085 0 298400 -198.06085 -198.06085 -0.26017513 -0.023214201 -0.48094227 -0.27636893 -198.06085 0 298500 -198.06085 -198.06085 -0.0082742539 -0.0063282493 -0.0021041924 -0.01639032 -198.06085 0 298600 -198.06085 -198.06085 0.00027805963 -0.00038593246 0.0015996194 -0.00037950804 -198.06085 0 298700 -198.06085 -198.06085 4.021043e-05 1.2175454e-05 4.3785727e-05 6.4670109e-05 -198.06085 0 298800 -198.06085 -198.06085 2.151491e-06 2.015219e-06 2.2743707e-06 2.1648833e-06 -198.06085 0 298900 -198.06085 -198.06085 2.8188791e-10 1.2214185e-10 1.0005007e-09 -2.7697881e-10 -198.06085 0 298923 -198.06085 -198.06085 -5.1266172e-10 -5.0431518e-10 -1.0133503e-09 -2.0319659e-11 -198.06085 0 Loop time of 14.7245 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.060149629 -198.06084683 -198.06084683 Force two-norm initial, final = 0.371721 5.15568e-12 Force max component initial, final = 0.296343 3.25212e-12 Final line search alpha, max atom move = 1 3.25212e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 87.68 Neigh | 0.67367 | 0.67367 | 0.67367 | 0.0 | 4.58 Comm | 0.35671 | 0.35671 | 0.35671 | 0.0 | 2.42 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.018196 | 0.018196 | 0.018196 | 0.0 | 0.12 Other | | 0.765 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 128 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 : 298923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298923 -198.03132 -198.03132 25.252635 -43.024412 37.978437 80.803881 -198.03132 0 299000 -198.03183 -198.03183 -3.8263647 -1.2524664 -2.957221 -7.2694068 -198.03183 0 299100 -198.03184 -198.03184 0.53709427 0.398616 0.23668166 0.97598515 -198.03184 0 299200 -198.03185 -198.03185 -0.03182799 -0.51557589 0.19087153 0.22922039 -198.03185 0 299300 -198.03185 -198.03185 -0.028627563 -0.0063506284 -0.027025684 -0.052506376 -198.03185 0 299400 -198.03185 -198.03185 0.02816961 0.036056706 0.03466965 0.013782476 -198.03185 0 299500 -198.03185 -198.03185 -3.3506139e-05 -2.2823539e-05 -6.5052197e-05 -1.2642681e-05 -198.03185 0 299600 -198.03185 -198.03185 2.8524337e-06 -3.6873933e-05 6.6070094e-05 -2.0638859e-05 -198.03185 0 299700 -198.03185 -198.03185 -1.1239477e-08 -1.9211491e-07 1.2572478e-07 3.2671698e-08 -198.03185 0 299800 -198.03185 -198.03185 -1.375556e-08 -2.1759476e-08 -3.1135921e-09 -1.6393612e-08 -198.03185 0 299858 -198.03185 -198.03185 -5.5267055e-10 -1.4166943e-09 -4.0773788e-10 1.664205e-10 -198.03185 0 Loop time of 15.9461 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031320967 -198.031847274 -198.031847274 Force two-norm initial, final = 0.321677 5.28018e-12 Force max component initial, final = 0.259365 4.54887e-12 Final line search alpha, max atom move = 1 4.54887e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 90.53 Neigh | 0.52825 | 0.52825 | 0.52825 | 0.0 | 3.31 Comm | 0.29099 | 0.29099 | 0.29099 | 0.0 | 1.82 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 0.01 Other | | 0.6876 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 118 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 : 299858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299858 -198.00976 -198.00976 6.7755475 -50.224259 19.412528 51.138373 -198.00976 0 299900 -198.00999 -198.00999 -0.36193052 -0.48180792 -1.2550439 0.65106025 -198.00999 0 300000 -198.01 -198.01 -0.34447575 -0.59431035 -1.8796973 1.4405804 -198.01 0 300100 -198.01001 -198.01001 0.14505686 -0.10123923 0.15104369 0.38536613 -198.01001 0 300200 -198.01001 -198.01001 -0.19540543 -0.13277719 -0.27585448 -0.17758461 -198.01001 0 300300 -198.01001 -198.01001 -0.078026904 -0.056005072 -0.20361878 0.025543139 -198.01001 0 300400 -198.01001 -198.01001 -0.0087021701 -0.011025987 0.0055454649 -0.020625988 -198.01001 0 300500 -198.01001 -198.01001 -0.015757468 -0.028606422 -0.011427232 -0.007238749 -198.01001 0 300522 -198.01001 -198.01001 0.0019870204 0.0027396839 0.0027360531 0.00048532408 -198.01001 0 Loop time of 11.2906 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 = -198.009761364 -198.010006976 -198.010006976 Force two-norm initial, final = 0.240798 1.67387e-05 Force max component initial, final = 0.164171 8.79726e-06 Final line search alpha, max atom move = 1 8.79726e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9996 | 9.9996 | 9.9996 | 0.0 | 88.57 Neigh | 0.36542 | 0.36542 | 0.36542 | 0.0 | 3.24 Comm | 0.2744 | 0.2744 | 0.2744 | 0.0 | 2.43 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.01 Other | | 0.6494 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 300522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300522 -197.99752 -197.99752 14.157858 -23.817826 13.036484 53.254917 -197.99752 0 300600 -197.99767 -197.99767 0.21746553 3.5498007 1.745885 -4.6432891 -197.99767 0 300700 -197.99767 -197.99767 0.054359558 0.077003692 0.038312915 0.047762066 -197.99767 0 300800 -197.99767 -197.99767 0.063199284 0.057166101 0.05531344 0.077118312 -197.99767 0 300900 -197.99767 -197.99767 0.037971478 0.16776758 -0.20408398 0.15023084 -197.99767 0 301000 -197.99767 -197.99767 -0.0029433292 -0.0097587939 0.010384611 -0.0094558053 -197.99767 0 301100 -197.99767 -197.99767 -0.0050369596 -0.0034265206 -0.0096809774 -0.0020033809 -197.99767 0 301200 -197.99767 -197.99767 -0.00053856218 0.00096694951 -0.0022836407 -0.00029899535 -197.99767 0 301300 -197.99767 -197.99767 -0.00033494584 0.0018015847 -0.0024338065 -0.00037261574 -197.99767 0 301360 -197.99767 -197.99767 -0.00012785789 -0.00011683004 -0.00010767843 -0.00015906519 -197.99767 0 Loop time of 14.2477 on 1 procs for 838 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.997516964 -197.997673334 -197.997673334 Force two-norm initial, final = 0.193297 7.4043e-07 Force max component initial, final = 0.170977 5.10658e-07 Final line search alpha, max atom move = 1 5.10658e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 90.06 Neigh | 0.39114 | 0.39114 | 0.39114 | 0.0 | 2.75 Comm | 0.32915 | 0.32915 | 0.32915 | 0.0 | 2.31 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.01 Other | | 0.6938 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 301360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301360 -197.99425 -197.99425 4.1369923 -9.4432642 3.9569007 17.89734 -197.99425 0 301400 -197.99428 -197.99428 0.069411486 0.26166731 -0.0089922129 -0.044440637 -197.99428 0 301500 -197.99428 -197.99428 -0.073093396 0.23156072 0.25718636 -0.70802726 -197.99428 0 301600 -197.99428 -197.99428 0.061854955 0.097835541 0.082149399 0.0055799261 -197.99428 0 301700 -197.99428 -197.99428 -0.0053717887 0.043105627 0.027279947 -0.08650094 -197.99428 0 301800 -197.99428 -197.99428 -5.46169e-05 -3.9804954e-05 -9.7369377e-05 -2.6676369e-05 -197.99428 0 301900 -197.99428 -197.99428 -3.9442127e-05 -0.00013875287 -3.0819981e-05 5.1246467e-05 -197.99428 0 301989 -197.99428 -197.99428 2.5726199e-08 4.3141297e-08 2.3191274e-08 1.0846026e-08 -197.99428 0 Loop time of 10.4409 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.994253727 -197.994279502 -197.994279502 Force two-norm initial, final = 0.0667232 5.17553e-10 Force max component initial, final = 0.0574654 1.38528e-10 Final line search alpha, max atom move = 1 1.38528e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5721 | 9.5721 | 9.5721 | 0.0 | 91.68 Neigh | 0.072781 | 0.072781 | 0.072781 | 0.0 | 0.70 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 1.83 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.6036 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 301989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301989 -197.99959 -197.99959 3.4950929 11.118628 -4.1257991 3.4924496 -197.99959 0 302000 -197.9996 -197.9996 -0.39669572 -0.17070978 -0.38410692 -0.63527045 -197.9996 0 302100 -197.9996 -197.9996 -0.11886438 0.028411223 -0.3674398 -0.01756457 -197.9996 0 302200 -197.99961 -197.99961 -0.29219206 -0.51658227 -0.94725502 0.58726111 -197.99961 0 302300 -197.99961 -197.99961 -0.01246245 -0.023352957 -0.00041827521 -0.013616119 -197.99961 0 302400 -197.99961 -197.99961 0.0018841694 -0.0057405579 0.0088683609 0.0025247052 -197.99961 0 302500 -197.99961 -197.99961 7.8976418e-05 8.0033009e-05 3.6527065e-05 0.00012036918 -197.99961 0 302600 -197.99961 -197.99961 6.1505303e-07 -1.5379848e-05 1.1965688e-05 5.2593191e-06 -197.99961 0 302700 -197.99961 -197.99961 2.0985893e-07 2.5930308e-07 2.5266045e-07 1.1761325e-07 -197.99961 0 302800 -197.99961 -197.99961 2.9768551e-09 -6.2049185e-09 1.5412006e-08 -2.7652232e-10 -197.99961 0 302900 -197.99961 -197.99961 3.1532996e-10 -2.2370081e-09 6.435873e-09 -3.252875e-09 -197.99961 0 303000 -197.99961 -197.99961 -7.6884227e-10 -6.9384621e-10 -9.8481151e-10 -6.2786911e-10 -197.99961 0 303100 -197.99961 -197.99961 7.1328798e-11 1.9467005e-11 -4.2599299e-10 6.2051237e-10 -197.99961 0 303156 -197.99961 -197.99961 4.2590732e-10 4.9854589e-10 1.2328803e-09 -4.5370418e-10 -197.99961 0 Loop time of 19.1771 on 1 procs for 1167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999586413 -197.999605992 -197.999605992 Force two-norm initial, final = 0.0405729 4.57966e-12 Force max component initial, final = 0.035701 3.95887e-12 Final line search alpha, max atom move = 1 3.95887e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.856 | 17.856 | 17.856 | 0.0 | 93.11 Neigh | 0.0098755 | 0.0098755 | 0.0098755 | 0.0 | 0.05 Comm | 0.31556 | 0.31556 | 0.31556 | 0.0 | 1.65 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.10 Other | | 0.976 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 303156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303156 -198.01346 -198.01346 -6.2052472 16.065974 -17.792397 -16.889319 -198.01346 0 303200 -198.01354 -198.01354 -0.22419845 -2.2098391 -0.48701413 2.0242578 -198.01354 0 303300 -198.01354 -198.01354 -0.0085031698 -0.27715563 0.065500143 0.18614598 -198.01354 0 303400 -198.01354 -198.01354 0.20642406 0.40364045 0.2479339 -0.032302185 -198.01354 0 303500 -198.01354 -198.01354 0.016888304 0.013733916 0.0054501732 0.031480824 -198.01354 0 303600 -198.01354 -198.01354 -0.06142173 -0.040572682 -0.092773799 -0.050918707 -198.01354 0 303700 -198.01354 -198.01354 -0.031326959 -0.04365685 -8.4799008e-05 -0.050239228 -198.01354 0 303800 -198.01354 -198.01354 -0.013647221 -0.0028621386 -0.034696394 -0.0033831303 -198.01354 0 303900 -198.01354 -198.01354 -0.00047314128 0.0069808117 -0.0024848457 -0.0059153899 -198.01354 0 304000 -198.01354 -198.01354 0.036868832 0.051576425 0.027956977 0.031073094 -198.01354 0 304100 -198.01354 -198.01354 0.0010978502 0.0011133085 0.001042304 0.0011379382 -198.01354 0 304174 -198.01354 -198.01354 4.2543207e-05 4.226423e-05 0.0001219839 -3.6618508e-05 -198.01354 0 Loop time of 16.8324 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.013461896 -198.013540486 -198.013540486 Force two-norm initial, final = 0.0965918 5.38267e-07 Force max component initial, final = 0.0571311 3.91699e-07 Final line search alpha, max atom move = 1 3.91699e-07 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 91.78 Neigh | 0.22757 | 0.22757 | 0.22757 | 0.0 | 1.35 Comm | 0.28169 | 0.28169 | 0.28169 | 0.0 | 1.67 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.01 Other | | 0.8713 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 39 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 : 304174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304174 -198.03616 -198.03616 -13.414051 40.109105 -24.879848 -55.471409 -198.03616 0 304200 -198.03639 -198.03639 0.90108415 6.1744308 -1.5626941 -1.9084843 -198.03639 0 304300 -198.03642 -198.03642 -3.0491877 -2.5161034 -2.7980589 -3.8334007 -198.03642 0 304400 -198.03643 -198.03643 0.15791391 0.098438167 0.19456028 0.18074329 -198.03643 0 304500 -198.03643 -198.03643 0.0020766374 0.067386809 -0.086066165 0.024909268 -198.03643 0 304600 -198.03643 -198.03643 -0.0064927577 -0.0049195184 -0.0096402327 -0.004918522 -198.03643 0 304614 -198.03643 -198.03643 -0.00021389557 -0.0024364915 0.0020818885 -0.00028708375 -198.03643 0 Loop time of 7.38171 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.036158616 -198.036426909 -198.036426909 Force two-norm initial, final = 0.236369 1.22768e-05 Force max component initial, final = 0.17811 7.82126e-06 Final line search alpha, max atom move = 1 7.82126e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7196 | 6.7196 | 6.7196 | 0.0 | 91.03 Neigh | 0.31171 | 0.31171 | 0.31171 | 0.0 | 4.22 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.34 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.01 Other | | 0.3245 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 304614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304614 -198.06567 -198.06567 -13.346906 54.611982 -29.214181 -65.43852 -198.06567 0 304700 -198.06613 -198.06613 -2.3113833 -4.0490154 4.9720378 -7.8571723 -198.06613 0 304800 -198.06615 -198.06615 -0.29813837 -0.30047955 -0.37282944 -0.22110612 -198.06615 0 304900 -198.06615 -198.06615 -0.13636168 -0.008710468 -0.083045048 -0.31732954 -198.06615 0 305000 -198.06615 -198.06615 -0.0071027393 -0.010643392 -0.00012387226 -0.010540954 -198.06615 0 305100 -198.06615 -198.06615 -0.0033093587 -0.0063089418 -0.0049231455 0.0013040111 -198.06615 0 305200 -198.06615 -198.06615 -0.00049639274 0.00070862695 0.0001009379 -0.0022987431 -198.06615 0 305300 -198.06615 -198.06615 -1.0977925e-05 -2.8046485e-05 -1.333116e-05 8.4438705e-06 -198.06615 0 305400 -198.06615 -198.06615 1.1396945e-10 -2.4478766e-09 4.7044918e-09 -1.9147068e-09 -198.06615 0 305500 -198.06615 -198.06615 -1.6796194e-09 -4.2968913e-09 -9.7335567e-10 2.3138875e-10 -198.06615 0 305530 -198.06615 -198.06615 -1.4867944e-11 -3.1080522e-09 -1.6150464e-10 3.224953e-09 -198.06615 0 Loop time of 15.4291 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06567408 -198.066152566 -198.066152566 Force two-norm initial, final = 0.292654 1.56776e-11 Force max component initial, final = 0.210094 1.03548e-11 Final line search alpha, max atom move = 1 1.03548e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 89.57 Neigh | 0.46845 | 0.46845 | 0.46845 | 0.0 | 3.04 Comm | 0.33734 | 0.33734 | 0.33734 | 0.0 | 2.19 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.01 Other | | 0.8017 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 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 : 305530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305530 -198.09955 -198.09955 -24.08587 56.235809 -37.958357 -90.535063 -198.09955 0 305600 -198.10019 -198.10019 -2.2288934 -7.2172464 -1.7421572 2.2727234 -198.10019 0 305700 -198.10023 -198.10023 -4.1663366 -3.7856979 -4.3466522 -4.3666599 -198.10023 0 305800 -198.10024 -198.10024 0.60955588 1.1889875 1.0373309 -0.39765082 -198.10024 0 305900 -198.10025 -198.10025 0.1447975 1.316614 -0.71482662 -0.16739486 -198.10025 0 306000 -198.10025 -198.10025 0.13257654 0.26943991 0.10460276 0.023686954 -198.10025 0 306100 -198.10025 -198.10025 0.067795619 0.081595519 0.27153867 -0.14974733 -198.10025 0 306200 -198.10025 -198.10025 -0.068065304 0.0026438875 -0.088871639 -0.11796816 -198.10025 0 306300 -198.10025 -198.10025 0.032777123 -0.0027001032 -0.0022221878 0.10325366 -198.10025 0 306400 -198.10025 -198.10025 -0.016455877 0.019543593 0.034171792 -0.10308302 -198.10025 0 306500 -198.10025 -198.10025 0.011301738 0.004264308 -0.032492948 0.062133855 -198.10025 0 306600 -198.10025 -198.10025 0.17404665 -0.0084620934 0.39511675 0.13548529 -198.10025 0 306700 -198.10025 -198.10025 0.0089050573 0.0086104443 0.007476687 0.01062804 -198.10025 0 306752 -198.10025 -198.10025 -0.00077577879 0.00052219026 -0.00036668253 -0.0024828441 -198.10025 0 Loop time of 21.6465 on 1 procs for 1222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.099549502 -198.100248128 -198.100248128 Force two-norm initial, final = 0.367002 8.35296e-06 Force max component initial, final = 0.290641 7.97134e-06 Final line search alpha, max atom move = 1 7.97134e-06 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.582 | 18.582 | 18.582 | 0.0 | 85.84 Neigh | 1.5779 | 1.5779 | 1.5779 | 0.0 | 7.29 Comm | 0.39652 | 0.39652 | 0.39652 | 0.0 | 1.83 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.022921 | 0.022921 | 0.022921 | 0.0 | 0.11 Other | | 1.066 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 336 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306752 -198.13558 -198.13558 -18.887636 67.783035 -44.02623 -80.419713 -198.13558 0 306800 -198.13617 -198.13617 6.6459385 5.5981202 4.5792338 9.7604616 -198.13617 0 306900 -198.13622 -198.13622 1.0976193 2.1227295 1.3861402 -0.21601167 -198.13622 0 307000 -198.13623 -198.13623 -1.6196662 -2.5390767 -3.2609263 0.94100456 -198.13623 0 307100 -198.13623 -198.13623 -0.68073247 -1.0361088 -1.0867735 0.080684895 -198.13623 0 307200 -198.13623 -198.13623 -0.1239636 -0.17642215 -0.08135612 -0.11411252 -198.13623 0 307300 -198.13623 -198.13623 -0.00033746803 -0.00089396732 -0.00090491136 0.0007864746 -198.13623 0 307334 -198.13623 -198.13623 -1.9638361e-05 -4.949542e-05 2.383246e-05 -3.3252124e-05 -198.13623 0 Loop time of 11.0908 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135584446 -198.136230228 -198.136230228 Force two-norm initial, final = 0.369889 2.49885e-07 Force max component initial, final = 0.258123 1.58799e-07 Final line search alpha, max atom move = 1 1.58799e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9631 | 8.9631 | 8.9631 | 0.0 | 80.82 Neigh | 1.3824 | 1.3824 | 1.3824 | 0.0 | 12.46 Comm | 0.18275 | 0.18275 | 0.18275 | 0.0 | 1.65 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.5612 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 290 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307334 -198.16929 -198.16929 -14.555243 78.001268 -46.98295 -74.684045 -198.16929 0 307400 -198.16986 -198.16986 -0.13288521 -0.59457172 -0.78331692 0.979233 -198.16986 0 307500 -198.16988 -198.16988 0.31586151 1.043634 0.21483571 -0.31088515 -198.16988 0 307600 -198.16988 -198.16988 0.06225027 0.034251133 0.078478556 0.07402112 -198.16988 0 307700 -198.16988 -198.16988 -0.022141802 -0.062105105 -0.07667248 0.072352177 -198.16988 0 307744 -198.16988 -198.16988 -6.5126969e-05 -4.2063837e-05 -0.0002421327 8.8815627e-05 -198.16988 0 Loop time of 7.02429 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169285688 -198.169877275 -198.169877275 Force two-norm initial, final = 0.381309 4.70045e-06 Force max component initial, final = 0.250329 1.27397e-06 Final line search alpha, max atom move = 1 1.27397e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2105 | 6.2105 | 6.2105 | 0.0 | 88.42 Neigh | 0.32912 | 0.32912 | 0.32912 | 0.0 | 4.69 Comm | 0.15948 | 0.15948 | 0.15948 | 0.0 | 2.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.01 Other | | 0.3242 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23297 ave 23297 max 23297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23297 Ave neighs/atom = 200.836 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307744 -198.19684 -198.19684 -11.598117 76.200991 -49.705096 -61.290245 -198.19684 0 307800 -198.19725 -198.19725 1.5534532 -3.9259716 3.6647618 4.9215696 -198.19725 0 307900 -198.19727 -198.19727 -0.23606792 -0.48000742 -0.03226372 -0.19593262 -198.19727 0 308000 -198.19727 -198.19727 -0.017095675 -0.014583463 -0.031289502 -0.0054140615 -198.19727 0 308100 -198.19727 -198.19727 -0.0011088055 0.0050958371 -0.0097450688 0.001322815 -198.19727 0 308200 -198.19727 -198.19727 -3.2743828e-05 3.4071548e-05 -0.00010797446 -2.4328573e-05 -198.19727 0 308300 -198.19727 -198.19727 -3.7420041e-07 -1.4940642e-05 -1.4891712e-05 2.8709753e-05 -198.19727 0 308400 -198.19727 -198.19727 2.1079147e-08 -2.4696274e-07 -1.3813618e-07 4.4833636e-07 -198.19727 0 308500 -198.19727 -198.19727 2.1375692e-08 1.4803959e-08 2.9114155e-08 2.0208963e-08 -198.19727 0 308578 -198.19727 -198.19727 -3.844058e-10 -2.2567051e-09 -2.194888e-09 3.2983757e-09 -198.19727 0 Loop time of 13.8613 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196837904 -198.197268575 -198.197268575 Force two-norm initial, final = 0.354517 1.50818e-11 Force max component initial, final = 0.244528 1.05856e-11 Final line search alpha, max atom move = 1 1.05856e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.6 | 12.6 | 12.6 | 0.0 | 90.90 Neigh | 0.30774 | 0.30774 | 0.30774 | 0.0 | 2.22 Comm | 0.28942 | 0.28942 | 0.28942 | 0.0 | 2.09 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 0.6617 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23305 ave 23305 max 23305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23305 Ave neighs/atom = 200.905 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 : 308578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308578 -198.21423 -198.21423 -7.0140785 68.638869 -50.440525 -39.240579 -198.21423 0 308600 -198.21443 -198.21443 0.079445648 0.30252769 1.4136028 -1.4777935 -198.21443 0 308700 -198.21445 -198.21445 0.019540568 0.12927774 0.003644987 -0.074301023 -198.21445 0 308800 -198.21445 -198.21445 -0.0075788869 -0.014313538 -0.036132453 0.02770933 -198.21445 0 308900 -198.21445 -198.21445 -0.02638375 -0.03060881 0.037261875 -0.085804315 -198.21445 0 309000 -198.21445 -198.21445 -0.0099797443 -0.012838439 -0.0089828918 -0.008117902 -198.21445 0 309032 -198.21445 -198.21445 -0.00027896168 -0.00099889324 0.0011284701 -0.00096646186 -198.21445 0 Loop time of 7.62815 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 = -198.214234314 -198.214449295 -198.214449295 Force two-norm initial, final = 0.302198 5.89351e-06 Force max component initial, final = 0.220245 3.62169e-06 Final line search alpha, max atom move = 1 3.62169e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9559 | 6.9559 | 6.9559 | 0.0 | 91.19 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 2.47 Comm | 0.098345 | 0.098345 | 0.098345 | 0.0 | 1.29 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.28 Other | | 0.364 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 309032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309032 -198.21785 -198.21785 -0.96268155 55.446486 -49.023528 -9.3110026 -198.21785 0 309100 -198.21791 -198.21791 -0.058339651 -0.20874343 0.074422388 -0.040697908 -198.21791 0 309200 -198.21791 -198.21791 0.024502944 0.028495922 0.080921071 -0.035908161 -198.21791 0 309300 -198.21791 -198.21791 0.00041682409 0.005418889 -0.00022982765 -0.0039385891 -198.21791 0 309400 -198.21791 -198.21791 1.6975703e-06 -0.00011418232 0.0001395351 -2.0260068e-05 -198.21791 0 309437 -198.21791 -198.21791 -8.6507507e-08 3.9328101e-06 -5.4156475e-06 1.2233149e-06 -198.21791 0 Loop time of 6.6671 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.21785097 -198.217910777 -198.217910777 Force two-norm initial, final = 0.239533 1.71672e-07 Force max component initial, final = 0.177906 3.58497e-08 Final line search alpha, max atom move = 0.5 1.79249e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0081 | 6.0081 | 6.0081 | 0.0 | 90.12 Neigh | 0.045637 | 0.045637 | 0.045637 | 0.0 | 0.68 Comm | 0.17932 | 0.17932 | 0.17932 | 0.0 | 2.69 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.4331 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 309437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309437 -198.20539 -198.20539 -0.092254656 38.862181 -45.090844 5.9518983 -198.20539 0 309500 -198.20545 -198.20545 0.13288196 0.24916626 -0.017053656 0.16653328 -198.20545 0 309600 -198.20545 -198.20545 -0.0015691776 -0.31172573 0.010900894 0.2961173 -198.20545 0 309700 -198.20545 -198.20545 0.0029762329 0.24692553 -0.16585314 -0.072143695 -198.20545 0 309800 -198.20545 -198.20545 -0.012910699 0.040186579 -0.16223868 0.083320007 -198.20545 0 309900 -198.20545 -198.20545 -0.035299466 -0.03231715 -0.026640606 -0.046940643 -198.20545 0 310000 -198.20545 -198.20545 -0.0030624959 -0.015532895 -0.0083393372 0.014684744 -198.20545 0 310100 -198.20545 -198.20545 0.012779317 0.03608476 -0.015979619 0.01823281 -198.20545 0 310200 -198.20545 -198.20545 -2.9186423e-05 0.0042413794 0.0036271061 -0.0079560448 -198.20545 0 310300 -198.20545 -198.20545 5.5398384e-06 -9.4952595e-06 9.7899888e-06 1.6324786e-05 -198.20545 0 310400 -198.20545 -198.20545 -6.5752457e-07 -3.153566e-07 -1.4172489e-07 -1.5154922e-06 -198.20545 0 310500 -198.20545 -198.20545 -1.831035e-08 -1.9930829e-08 -1.9199279e-08 -1.5800941e-08 -198.20545 0 310600 -198.20545 -198.20545 1.9047066e-09 1.6618758e-09 6.626758e-09 -2.574514e-09 -198.20545 0 310649 -198.20545 -198.20545 3.748498e-10 5.5989638e-11 5.8764319e-10 4.8091657e-10 -198.20545 0 Loop time of 19.928 on 1 procs for 1212 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20538628 -198.205454788 -198.205454788 Force two-norm initial, final = 0.19276 3.37262e-12 Force max component initial, final = 0.144678 1.88587e-12 Final line search alpha, max atom move = 1 1.88587e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.297 | 18.297 | 18.297 | 0.0 | 91.82 Neigh | 0.084935 | 0.084935 | 0.084935 | 0.0 | 0.43 Comm | 0.4397 | 0.4397 | 0.4397 | 0.0 | 2.21 Output | 0.020837 | 0.020837 | 0.020837 | 0.0 | 0.10 Modify | 0.022887 | 0.022887 | 0.022887 | 0.0 | 0.11 Other | | 1.063 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 310649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310649 -198.17643 -198.17643 24.907748 22.979976 -33.510476 85.253744 -198.17643 0 310700 -198.17694 -198.17694 1.5334718 1.1880211 1.4118438 2.0005506 -198.17694 0 310800 -198.17697 -198.17697 -0.1003925 -0.7888329 -1.1286532 1.6163086 -198.17697 0 310900 -198.17697 -198.17697 -0.025428819 0.020049491 -0.33378473 0.23744879 -198.17697 0 311000 -198.17698 -198.17698 0.0022113091 -0.0081523624 -0.00044452948 0.015230819 -198.17698 0 311100 -198.17698 -198.17698 0.081896408 0.046599147 0.10636516 0.092724918 -198.17698 0 311200 -198.17698 -198.17698 0.00040930366 0.00039686993 0.00065367769 0.00017736338 -198.17698 0 311201 -198.17698 -198.17698 -0.00068114771 -0.00099036243 0.00083391414 -0.0018869948 -198.17698 0 Loop time of 9.55432 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.176427394 -198.176975696 -198.176975696 Force two-norm initial, final = 0.306583 7.46198e-06 Force max component initial, final = 0.273544 6.05405e-06 Final line search alpha, max atom move = 1 6.05405e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2208 | 8.2208 | 8.2208 | 0.0 | 86.04 Neigh | 0.54809 | 0.54809 | 0.54809 | 0.0 | 5.74 Comm | 0.25381 | 0.25381 | 0.25381 | 0.0 | 2.66 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.01 Other | | 0.5302 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 311201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311201 -198.13203 -198.13203 16.653628 -11.465213 -37.650895 99.076991 -198.13203 0 311300 -198.13296 -198.13296 -1.4339693 -1.0078654 -0.98197214 -2.3120703 -198.13296 0 311400 -198.13298 -198.13298 -0.39762369 -0.40202155 -0.050025744 -0.74082378 -198.13298 0 311500 -198.13298 -198.13298 -0.090443019 -0.26513793 -0.1237504 0.11755927 -198.13298 0 311600 -198.13298 -198.13298 -0.074099094 -0.11698492 0.074202688 -0.17951505 -198.13298 0 311700 -198.13298 -198.13298 0.0001837638 0.0018768231 -0.0047857088 0.0034601771 -198.13298 0 311800 -198.13298 -198.13298 0.0021986134 3.189694e-05 0.0063017847 0.00026215846 -198.13298 0 311900 -198.13298 -198.13298 -2.4211409e-05 -1.8664601e-05 -2.2400172e-05 -3.1569454e-05 -198.13298 0 311971 -198.13298 -198.13298 7.3360814e-10 -1.6070526e-07 1.4398161e-07 1.8924475e-08 -198.13298 0 Loop time of 13.2993 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.132031706 -198.132978907 -198.132978907 Force two-norm initial, final = 0.348863 1.58925e-09 Force max component initial, final = 0.317945 5.15816e-10 Final line search alpha, max atom move = 0.5 2.57908e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.486 | 11.486 | 11.486 | 0.0 | 86.37 Neigh | 0.77695 | 0.77695 | 0.77695 | 0.0 | 5.84 Comm | 0.20217 | 0.20217 | 0.20217 | 0.0 | 1.52 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.01 Other | | 0.8324 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23476 ave 23476 max 23476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23476 Ave neighs/atom = 202.379 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311971 -198.07469 -198.07469 31.442889 -19.355666 -24.199847 137.88418 -198.07469 0 312000 -198.07614 -198.07614 1.5124558 -21.238745 -6.471762 32.247875 -198.07614 0 312100 -198.07635 -198.07635 -5.1442962 -8.5419043 -11.552386 4.6614011 -198.07635 0 312200 -198.07637 -198.07637 0.056086243 0.015078675 -0.082265546 0.2354456 -198.07637 0 312300 -198.07637 -198.07637 -0.13673254 -0.22932448 0.26776599 -0.44863913 -198.07637 0 312400 -198.07637 -198.07637 0.00068852143 -0.0026618273 0.013429726 -0.0087023339 -198.07637 0 312500 -198.07637 -198.07637 8.0786357e-06 2.7580535e-05 -1.767121e-05 1.4326583e-05 -198.07637 0 312505 -198.07637 -198.07637 -0.00018235519 -0.00025870287 -6.0820166e-06 -0.00028228068 -198.07637 0 Loop time of 9.88298 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.074687435 -198.07636992 -198.07636992 Force two-norm initial, final = 0.462654 1.23236e-06 Force max component initial, final = 0.442536 9.05811e-07 Final line search alpha, max atom move = 1 9.05811e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9637 | 7.9637 | 7.9637 | 0.0 | 80.58 Neigh | 1.1896 | 1.1896 | 1.1896 | 0.0 | 12.04 Comm | 0.35525 | 0.35525 | 0.35525 | 0.0 | 3.59 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.3731 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 232 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312505 -198.00832 -198.00832 35.832803 -35.356388 -19.323765 162.17856 -198.00832 0 312600 -198.01048 -198.01048 -1.6580604 6.8155909 -2.9773592 -8.8124129 -198.01048 0 312700 -198.01056 -198.01056 -4.4014774 -4.4910294 -3.2364392 -5.4769634 -198.01056 0 312800 -198.01057 -198.01057 -0.34676467 -0.309057 -0.65051489 -0.080722119 -198.01057 0 312900 -198.01057 -198.01057 -0.11627524 -0.16852184 -0.077805746 -0.10249812 -198.01057 0 313000 -198.01057 -198.01057 -0.008384877 -7.4936089e-05 -0.0064942615 -0.018585434 -198.01057 0 313100 -198.01057 -198.01057 0.006626436 0.0075768621 0.00088800675 0.011414439 -198.01057 0 313200 -198.01057 -198.01057 -0.00015412789 -0.0005344534 0.00023642359 -0.00016435385 -198.01057 0 313300 -198.01057 -198.01057 -1.4443898e-05 -0.00019025931 2.2377849e-05 0.00012454977 -198.01057 0 313400 -198.01057 -198.01057 -9.9088003e-05 -5.1813053e-05 -7.0637107e-05 -0.00017481385 -198.01057 0 313407 -198.01057 -198.01057 2.7064627e-05 7.6680258e-05 1.9086096e-05 -1.4572474e-05 -198.01057 0 Loop time of 16.0165 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.00831765 -198.010572074 -198.010572074 Force two-norm initial, final = 0.546941 3.03758e-07 Force max component initial, final = 0.520613 2.46258e-07 Final line search alpha, max atom move = 1 2.46258e-07 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.61 | 13.61 | 13.61 | 0.0 | 84.98 Neigh | 1.277 | 1.277 | 1.277 | 0.0 | 7.97 Comm | 0.41345 | 0.41345 | 0.41345 | 0.0 | 2.58 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.01 Other | | 0.7137 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 285 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313407 -197.93703 -197.93703 35.462774 -50.982585 -14.268315 171.63922 -197.93703 0 313500 -197.93946 -197.93946 -2.7563669 -15.292859 0.58490293 6.438855 -197.93946 0 313600 -197.93954 -197.93954 2.8385757 3.4271558 1.2433027 3.8452685 -197.93954 0 313700 -197.93956 -197.93956 1.9860621 0.46201873 1.6506983 3.8454695 -197.93956 0 313800 -197.93956 -197.93956 -0.04222619 -0.11028356 -0.19001204 0.17361703 -197.93956 0 313900 -197.93956 -197.93956 -0.0026616428 -0.0031629168 -0.0025612596 -0.0022607521 -197.93956 0 313981 -197.93956 -197.93956 0.00067131005 9.4436905e-05 0.00066538829 0.001254105 -197.93956 0 Loop time of 11.13 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.937028703 -197.939562796 -197.939562796 Force two-norm initial, final = 0.588112 4.57927e-06 Force max component initial, final = 0.551113 4.02595e-06 Final line search alpha, max atom move = 1 4.02595e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9452 | 8.9452 | 8.9452 | 0.0 | 80.37 Neigh | 1.4677 | 1.4677 | 1.4677 | 0.0 | 13.19 Comm | 0.26214 | 0.26214 | 0.26214 | 0.0 | 2.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.01 Other | | 0.4536 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23408 ave 23408 max 23408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23408 Ave neighs/atom = 201.793 Neighbor list builds = 332 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313981 -197.86458 -197.86458 36.446451 -58.868422 -9.2892164 177.49699 -197.86458 0 314000 -197.86682 -197.86682 -33.977648 -26.073529 -46.243102 -29.616312 -197.86682 0 314100 -197.86715 -197.86715 -5.9387942 -2.5864521 -4.8120351 -10.417895 -197.86715 0 314200 -197.86721 -197.86721 2.4965926 0.78714335 -0.74399495 7.4466293 -197.86721 0 314300 -197.86723 -197.86723 0.16988436 2.0941764 1.720044 -3.3045673 -197.86723 0 314400 -197.86724 -197.86724 0.16827569 0.023395282 0.086312955 0.39511882 -197.86724 0 314500 -197.86724 -197.86724 -0.20396654 -0.13900968 -0.12944894 -0.34344101 -197.86724 0 314600 -197.86724 -197.86724 -0.0060968704 0.59197866 -0.40880974 -0.20145953 -197.86724 0 314700 -197.86725 -197.86725 -0.27817872 -0.0026339306 -0.65817487 -0.17372735 -197.86725 0 314800 -197.86725 -197.86725 -0.21385831 -0.19879096 -0.08949614 -0.35328782 -197.86725 0 314900 -197.86725 -197.86725 0.13174023 -0.017770844 0.18963826 0.22335329 -197.86725 0 315000 -197.86725 -197.86725 0.033687883 0.022308584 -0.016076931 0.094831997 -197.86725 0 315100 -197.86725 -197.86725 0.015705621 0.069428817 -0.018163211 -0.0041487441 -197.86725 0 315200 -197.86725 -197.86725 -0.013728136 -0.0055246511 -0.040149265 0.0044895094 -197.86725 0 315300 -197.86725 -197.86725 -0.0094538257 0.001867754 -0.017076024 -0.013153207 -197.86725 0 315400 -197.86725 -197.86725 0.089010928 0.11925009 0.08098119 0.06680151 -197.86725 0 315500 -197.86725 -197.86725 0.00012823355 0.00021211753 0.00010093761 7.1645504e-05 -197.86725 0 315600 -197.86725 -197.86725 3.1503952e-05 7.0832924e-05 -8.0725209e-06 3.1751452e-05 -197.86725 0 315700 -197.86725 -197.86725 3.2002703e-06 5.444093e-06 -1.6077216e-08 4.1727952e-06 -197.86725 0 315800 -197.86725 -197.86725 3.2049242e-09 -6.8036552e-08 6.4856399e-08 1.2794926e-08 -197.86725 0 315900 -197.86725 -197.86725 2.4168865e-09 5.5259253e-09 9.2227515e-10 8.0245912e-10 -197.86725 0 316000 -197.86725 -197.86725 -1.6752347e-09 -3.4369203e-09 -8.4899112e-10 -7.3979275e-10 -197.86725 0 316100 -197.86725 -197.86725 1.862077e-10 2.2109814e-10 1.6621091e-10 1.7131404e-10 -197.86725 0 316174 -197.86725 -197.86725 -7.2078627e-10 -8.2064863e-10 -2.599391e-11 -1.3157163e-09 -197.86725 0 Loop time of 38.0339 on 1 procs for 2193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.864576064 -197.867247332 -197.867247332 Force two-norm initial, final = 0.61272 5.06224e-12 Force max component initial, final = 0.570059 4.22481e-12 Final line search alpha, max atom move = 1 4.22481e-12 Iterations, force evaluations = 2193 4386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.136 | 33.136 | 33.136 | 0.0 | 87.12 Neigh | 2.1014 | 2.1014 | 2.1014 | 0.0 | 5.53 Comm | 0.67987 | 0.67987 | 0.67987 | 0.0 | 1.79 Output | 0.021047 | 0.021047 | 0.021047 | 0.0 | 0.06 Modify | 0.045424 | 0.045424 | 0.045424 | 0.0 | 0.12 Other | | 2.05 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23408 ave 23408 max 23408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23408 Ave neighs/atom = 201.793 Neighbor list builds = 463 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316174 -197.79532 -197.79532 38.313102 -57.520568 -5.7145473 178.17442 -197.79532 0 316200 -197.79758 -197.79758 9.0722821 12.83373 14.909753 -0.52663702 -197.79758 0 316300 -197.7978 -197.7978 0.22526526 0.088648866 1.8182799 -1.2311329 -197.7978 0 316400 -197.79782 -197.79782 -0.0025869713 -0.08901127 0.20541128 -0.12416092 -197.79782 0 316500 -197.79782 -197.79782 -0.031943258 -0.095518311 -0.068952681 0.068641217 -197.79782 0 316600 -197.79782 -197.79782 -0.056163779 -0.065251306 -0.12640811 0.023168077 -197.79782 0 316700 -197.79782 -197.79782 -0.012032858 -0.043185955 -0.03221196 0.039299342 -197.79782 0 316800 -197.79782 -197.79782 2.1687395e-05 -0.030316724 -0.016796309 0.047178095 -197.79782 0 316900 -197.79782 -197.79782 0.013000541 0.0065176552 0.13647584 -0.10399188 -197.79782 0 317000 -197.79782 -197.79782 0.00018391142 0.00016477064 0.00033813619 4.8827415e-05 -197.79782 0 317100 -197.79782 -197.79782 9.8133478e-05 0.00087336116 7.8165024e-05 -0.00065712575 -197.79782 0 317200 -197.79782 -197.79782 1.3239108e-06 2.2520202e-06 1.0267897e-06 6.9292268e-07 -197.79782 0 317299 -197.79782 -197.79782 7.7130158e-11 -6.6793506e-09 7.9561011e-09 -1.0453601e-09 -197.79782 0 Loop time of 19.2089 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.795316514 -197.797817 -197.797817 Force two-norm initial, final = 0.612499 1.49802e-10 Force max component initial, final = 0.572414 3.19121e-11 Final line search alpha, max atom move = 0.5 1.5956e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.07 | 17.07 | 17.07 | 0.0 | 88.87 Neigh | 0.77125 | 0.77125 | 0.77125 | 0.0 | 4.02 Comm | 0.36317 | 0.36317 | 0.36317 | 0.0 | 1.89 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0026522 | 0.0026522 | 0.0026522 | 0.0 | 0.01 Other | | 1.001 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 158 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317299 -197.73171 -197.73171 38.957916 -63.79439 -0.33548419 181.00362 -197.73171 0 317300 -197.73191 -197.73191 -27.946225 -40.332826 -21.021782 -22.484067 -197.73191 0 317400 -197.73397 -197.73397 0.40049705 -1.3171451 -4.0266335 6.5452697 -197.73397 0 317500 -197.73402 -197.73402 2.0494458 1.5590497 1.9253572 2.6639303 -197.73402 0 317600 -197.73402 -197.73402 0.015970943 0.21935854 -0.19933869 0.02789298 -197.73402 0 317700 -197.73402 -197.73402 -0.32931254 -0.48151857 -0.1384643 -0.36795476 -197.73402 0 317800 -197.73402 -197.73402 -0.034101413 -0.028068826 -0.019477417 -0.054757997 -197.73402 0 317900 -197.73402 -197.73402 -0.001236079 -0.0023881858 -0.010852797 0.0095327454 -197.73402 0 318000 -197.73402 -197.73402 0.0015128476 0.0019780864 0.00036539404 0.0021950623 -197.73402 0 318040 -197.73402 -197.73402 0.00047393333 0.00023485205 0.0003618322 0.00082511576 -197.73402 0 Loop time of 13.1538 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 = -197.731710067 -197.734021423 -197.734021423 Force two-norm initial, final = 0.625806 2.99737e-06 Force max component initial, final = 0.581662 2.65111e-06 Final line search alpha, max atom move = 1 2.65111e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.423 | 11.423 | 11.423 | 0.0 | 86.84 Neigh | 0.88392 | 0.88392 | 0.88392 | 0.0 | 6.72 Comm | 0.32768 | 0.32768 | 0.32768 | 0.0 | 2.49 Output | 0.041114 | 0.041114 | 0.041114 | 0.0 | 0.31 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.01 Other | | 0.4763 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318040 -197.67636 -197.67636 14.230326 -79.00632 -10.455662 132.15296 -197.67636 0 318100 -197.67775 -197.67775 -1.5688393 -4.1292343 0.82347953 -1.400763 -197.67775 0 318200 -197.67782 -197.67782 0.83488747 3.3809182 0.91758164 -1.7938374 -197.67782 0 318300 -197.67782 -197.67782 1.2828996 0.44389094 1.0326543 2.3721536 -197.67782 0 318400 -197.67782 -197.67782 0.042388958 -0.026741816 0.0030243734 0.15088432 -197.67782 0 318500 -197.67782 -197.67782 0.0208235 -0.053007005 -0.050372742 0.16585025 -197.67782 0 318600 -197.67782 -197.67782 0.014439342 0.017742178 0.023193083 0.0023827635 -197.67782 0 318700 -197.67782 -197.67782 0.010506125 0.004608869 0.01643523 0.010474275 -197.67782 0 318800 -197.67782 -197.67782 0.00012906801 0.0031453786 0.0012854585 -0.0040436331 -197.67782 0 318900 -197.67782 -197.67782 0.00019894414 0.00013153605 0.00028578272 0.00017951365 -197.67782 0 318923 -197.67782 -197.67782 -1.7878258e-05 -4.4787431e-05 -6.0877087e-05 5.2029744e-05 -197.67782 0 Loop time of 15.4841 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.67635786 -197.677824052 -197.677824052 Force two-norm initial, final = 0.50398 2.95813e-07 Force max component initial, final = 0.424798 1.95708e-07 Final line search alpha, max atom move = 1 1.95708e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 86.16 Neigh | 0.86776 | 0.86776 | 0.86776 | 0.0 | 5.60 Comm | 0.3753 | 0.3753 | 0.3753 | 0.0 | 2.42 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0020688 | 0.0020688 | 0.0020688 | 0.0 | 0.01 Other | | 0.8972 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318923 -197.63013 -197.63013 15.837995 -66.544531 8.0385538 106.01996 -197.63013 0 319000 -197.6311 -197.6311 -3.1635027 -0.27820633 -2.6534865 -6.5588153 -197.6311 0 319100 -197.63112 -197.63112 -0.41208394 -0.46575014 -0.43740234 -0.33309933 -197.63112 0 319200 -197.63112 -197.63112 0.17312999 0.091546408 0.22159861 0.20624496 -197.63112 0 319300 -197.63112 -197.63112 -0.025828902 -0.15293996 0.041073237 0.034380013 -197.63112 0 319400 -197.63112 -197.63112 -5.5973475e-05 -0.00031539013 5.06024e-05 9.6867309e-05 -197.63112 0 319500 -197.63112 -197.63112 -5.6573476e-05 -0.00015309621 -0.00032227746 0.00030565324 -197.63112 0 319600 -197.63112 -197.63112 -2.3981883e-07 -3.0386334e-07 -1.3662036e-06 9.5061043e-07 -197.63112 0 319700 -197.63112 -197.63112 2.1897823e-08 4.5563029e-09 2.8957308e-08 3.2179857e-08 -197.63112 0 319730 -197.63112 -197.63112 -2.9280371e-10 2.6424883e-10 -1.497644e-09 3.5498401e-10 -197.63112 0 Loop time of 13.7661 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.630130137 -197.631119256 -197.631119256 Force two-norm initial, final = 0.410134 7.78002e-12 Force max component initial, final = 0.340851 4.81499e-12 Final line search alpha, max atom move = 1 4.81499e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.16 | 12.16 | 12.16 | 0.0 | 88.33 Neigh | 0.47806 | 0.47806 | 0.47806 | 0.0 | 3.47 Comm | 0.22658 | 0.22658 | 0.22658 | 0.0 | 1.65 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.017984 | 0.017984 | 0.017984 | 0.0 | 0.13 Other | | 0.8836 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319730 -197.59456 -197.59456 22.863893 -28.817663 -0.21496763 97.624311 -197.59456 0 319800 -197.59522 -197.59522 -1.7018834 -0.891366 -4.0386855 -0.17559874 -197.59522 0 319900 -197.59524 -197.59524 0.44153053 -0.15145027 -0.76506956 2.2411114 -197.59524 0 320000 -197.59525 -197.59525 -0.2604781 -0.52363672 -0.35138947 0.093591885 -197.59525 0 320100 -197.59525 -197.59525 0.016949015 0.43365782 -0.19977099 -0.18303979 -197.59525 0 320200 -197.59525 -197.59525 -0.024861922 -0.0038377508 -0.057740635 -0.013007381 -197.59525 0 320300 -197.59525 -197.59525 4.2636128e-05 0.00043817321 -0.00065330621 0.00034304139 -197.59525 0 320400 -197.59525 -197.59525 3.1504149e-06 1.2939222e-06 6.350202e-06 1.8071206e-06 -197.59525 0 320500 -197.59525 -197.59525 -5.6535794e-09 -5.9968268e-08 3.9202247e-08 3.8052825e-09 -197.59525 0 320600 -197.59525 -197.59525 -8.6472264e-09 6.5674031e-10 -1.6482891e-08 -1.0115528e-08 -197.59525 0 320692 -197.59525 -197.59525 2.4473656e-10 1.3286186e-09 -1.1684521e-10 -4.7756375e-10 -197.59525 0 Loop time of 16.841 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.594561348 -197.595248609 -197.595248609 Force two-norm initial, final = 0.332652 4.85201e-12 Force max component initial, final = 0.313901 4.27315e-12 Final line search alpha, max atom move = 1 4.27315e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 86.09 Neigh | 1.1023 | 1.1023 | 1.1023 | 0.0 | 6.55 Comm | 0.40772 | 0.40772 | 0.40772 | 0.0 | 2.42 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.01 Other | | 0.8304 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 214 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320692 -197.57093 -197.57093 5.1518975 -30.081403 -8.5495798 54.086675 -197.57093 0 320700 -197.57112 -197.57112 11.767463 18.518651 -7.7632455 24.546985 -197.57112 0 320800 -197.57119 -197.57119 -0.48160941 -0.53334818 -0.83301758 -0.078462464 -197.57119 0 320900 -197.57119 -197.57119 -0.16136244 -0.16283534 -0.10575724 -0.21549474 -197.57119 0 321000 -197.57119 -197.57119 0.087350921 -0.26216369 0.074852363 0.44936409 -197.57119 0 321100 -197.57119 -197.57119 -0.00072478209 -0.01997489 0.0019720695 0.015828475 -197.57119 0 321200 -197.57119 -197.57119 -0.0068287353 -0.0132431 -0.0084493374 0.0012062312 -197.57119 0 321300 -197.57119 -197.57119 -1.2228523e-05 -1.4736977e-05 0.00025660593 -0.00027855453 -197.57119 0 321400 -197.57119 -197.57119 3.4511136e-05 0.00097747074 -0.00065104445 -0.00022289288 -197.57119 0 321449 -197.57119 -197.57119 1.0613271e-07 -1.9845464e-05 -0.00011920138 0.00013936524 -197.57119 0 Loop time of 12.6092 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.57092561 -197.571189936 -197.571189936 Force two-norm initial, final = 0.204589 5.94095e-07 Force max component initial, final = 0.17394 4.48158e-07 Final line search alpha, max atom move = 1 4.48158e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.559 | 11.559 | 11.559 | 0.0 | 91.67 Neigh | 0.17341 | 0.17341 | 0.17341 | 0.0 | 1.38 Comm | 0.21525 | 0.21525 | 0.21525 | 0.0 | 1.71 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.01 Other | | 0.6596 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 321449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321449 -197.55932 -197.55932 5.403049 -23.746379 3.2108593 36.744666 -197.55932 0 321500 -197.5594 -197.5594 -3.2216727 -1.4012605 -2.3159338 -5.9478239 -197.5594 0 321600 -197.55941 -197.55941 0.87788405 0.61818134 0.87743661 1.1380342 -197.55941 0 321700 -197.55941 -197.55941 -0.076443714 0.029618442 -0.16606864 -0.09288094 -197.55941 0 321800 -197.55941 -197.55941 -0.043302885 -0.026388121 -0.043424702 -0.060095832 -197.55941 0 321900 -197.55941 -197.55941 -0.00082057568 -0.0054710929 0.0044243608 -0.0014149949 -197.55941 0 322000 -197.55941 -197.55941 -1.9309627e-05 -8.6371625e-05 -7.9531451e-05 0.0001079742 -197.55941 0 322100 -197.55941 -197.55941 -1.1010734e-05 -9.9545748e-06 -1.2188871e-05 -1.0888757e-05 -197.55941 0 322172 -197.55941 -197.55941 2.4053286e-08 -6.1080881e-07 6.563643e-07 2.6604365e-08 -197.55941 0 Loop time of 12.0359 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.559317415 -197.55940893 -197.55940893 Force two-norm initial, final = 0.142419 7.95443e-09 Force max component initial, final = 0.118175 2.11097e-09 Final line search alpha, max atom move = 0.5 1.05548e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 90.64 Neigh | 0.21231 | 0.21231 | 0.21231 | 0.0 | 1.76 Comm | 0.2297 | 0.2297 | 0.2297 | 0.0 | 1.91 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.6831 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 322172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322172 -197.56051 -197.56051 11.257317 2.8863982 10.922783 19.962769 -197.56051 0 322200 -197.56053 -197.56053 0.18050267 1.1499166 -1.5363794 0.92797083 -197.56053 0 322300 -197.56053 -197.56053 -0.010339765 -0.020865351 -0.018193119 0.0080391763 -197.56053 0 322400 -197.56053 -197.56053 -0.0024317589 -0.005899626 0.0050032201 -0.0063988708 -197.56053 0 322478 -197.56053 -197.56053 -0.00021700993 0.00011896653 -0.00043921912 -0.00033077719 -197.56053 0 Loop time of 5.10119 on 1 procs for 306 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.560513764 -197.560531462 -197.560531462 Force two-norm initial, final = 0.0741259 2.69413e-06 Force max component initial, final = 0.0642057 1.41271e-06 Final line search alpha, max atom move = 1 1.41271e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6047 | 4.6047 | 4.6047 | 0.0 | 90.27 Neigh | 0.13444 | 0.13444 | 0.13444 | 0.0 | 2.64 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 0.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.3286 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 322478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322478 -197.57441 -197.57441 11.172788 29.990845 6.2954636 -2.767943 -197.57441 0 322500 -197.57446 -197.57446 3.0060049 -0.21081601 4.8292551 4.3995756 -197.57446 0 322600 -197.57446 -197.57446 0.8972007 0.92796439 1.4783823 0.28525542 -197.57446 0 322700 -197.57446 -197.57446 0.083104836 0.18064291 0.12639123 -0.05771964 -197.57446 0 322800 -197.57446 -197.57446 -0.025164158 -0.058916512 -0.040587182 0.024011219 -197.57446 0 322900 -197.57446 -197.57446 -0.0031560592 -0.028068124 -0.015496363 0.034096309 -197.57446 0 323000 -197.57446 -197.57446 -9.3380784e-05 -0.0002768689 -0.00046839168 0.00046511823 -197.57446 0 323100 -197.57446 -197.57446 -1.6850611e-06 -4.620046e-06 2.0507253e-07 -6.4020976e-07 -197.57446 0 323200 -197.57446 -197.57446 6.8078998e-08 7.3224251e-08 6.5864491e-08 6.5148253e-08 -197.57446 0 323300 -197.57446 -197.57446 -2.3168839e-09 -5.6419768e-09 -2.3214587e-09 1.0127837e-09 -197.57446 0 323338 -197.57446 -197.57446 -1.4497365e-09 -6.0416494e-09 -3.8768348e-10 2.0801234e-09 -197.57446 0 Loop time of 14.1174 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.574405588 -197.57446254 -197.57446254 Force two-norm initial, final = 0.100623 2.39063e-11 Force max component initial, final = 0.0964656 1.94324e-11 Final line search alpha, max atom move = 1 1.94324e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.891 | 12.891 | 12.891 | 0.0 | 91.32 Neigh | 0.14227 | 0.14227 | 0.14227 | 0.0 | 1.01 Comm | 0.21976 | 0.21976 | 0.21976 | 0.0 | 1.56 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 0.862 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 323338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323338 -197.60021 -197.60021 -6.4338604 29.915964 6.6804044 -55.897949 -197.60021 0 323400 -197.60048 -197.60048 1.6632057 3.9398325 0.40021847 0.64956618 -197.60048 0 323500 -197.60049 -197.60049 0.1092778 0.088268219 0.16153243 0.078032758 -197.60049 0 323600 -197.60049 -197.60049 0.082221951 0.21460054 0.13535107 -0.10328576 -197.60049 0 323700 -197.60049 -197.60049 -0.14293057 -0.18801504 -0.045635347 -0.19514132 -197.60049 0 323800 -197.60049 -197.60049 -0.02465941 -0.027145526 -0.036811362 -0.010021342 -197.60049 0 323900 -197.60049 -197.60049 -9.2920058e-05 -0.00018736663 -4.1658547e-05 -4.9735002e-05 -197.60049 0 324000 -197.60049 -197.60049 -3.8434392e-06 -4.0106795e-06 5.7609048e-06 -1.3280543e-05 -197.60049 0 324100 -197.60049 -197.60049 -8.2769337e-08 -8.5886088e-06 6.5545748e-06 1.7857261e-06 -197.60049 0 324118 -197.60049 -197.60049 -1.6302266e-08 -6.5745703e-07 -9.06798e-07 1.5153482e-06 -197.60049 0 Loop time of 12.9607 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 = -197.600213996 -197.600492666 -197.600492666 Force two-norm initial, final = 0.208655 6.08612e-09 Force max component initial, final = 0.179806 4.87476e-09 Final line search alpha, max atom move = 1 4.87476e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.692 | 11.692 | 11.692 | 0.0 | 90.21 Neigh | 0.21117 | 0.21117 | 0.21117 | 0.0 | 1.63 Comm | 0.15989 | 0.15989 | 0.15989 | 0.0 | 1.23 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.17 Other | | 0.8751 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 324118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324118 -197.63643 -197.63643 -16.821969 37.546221 1.3195214 -89.33165 -197.63643 0 324200 -197.63705 -197.63705 0.68707537 0.90106683 1.1541658 0.0059934511 -197.63705 0 324300 -197.63706 -197.63706 -0.2423464 -0.2711013 -0.32151156 -0.13442635 -197.63706 0 324400 -197.63706 -197.63706 -0.006484829 -0.0058320042 0.094048128 -0.10767061 -197.63706 0 324500 -197.63706 -197.63706 -0.011521801 0.13039145 -0.13659595 -0.028360901 -197.63706 0 324600 -197.63706 -197.63706 0.00128293 0.0028722318 -0.014201635 0.015178193 -197.63706 0 324700 -197.63706 -197.63706 0.0013974715 0.003843682 -0.0011845522 0.0015332847 -197.63706 0 324800 -197.63706 -197.63706 0.00013341492 0.00014286199 0.00015241359 0.00010496917 -197.63706 0 324822 -197.63706 -197.63706 0.00015210268 0.00036960479 -2.7596197e-05 0.00011429946 -197.63706 0 Loop time of 12.0247 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.636425157 -197.637063476 -197.637063476 Force two-norm initial, final = 0.316841 1.2636e-06 Force max component initial, final = 0.287334 1.18852e-06 Final line search alpha, max atom move = 1 1.18852e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 88.13 Neigh | 0.53354 | 0.53354 | 0.53354 | 0.0 | 4.44 Comm | 0.23693 | 0.23693 | 0.23693 | 0.0 | 1.97 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.6552 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 324822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324822 -197.6823 -197.6823 -23.762529 45.569706 -2.8737932 -113.9835 -197.6823 0 324900 -197.6834 -197.6834 4.5926551 5.7099925 4.4527393 3.6152336 -197.6834 0 325000 -197.68344 -197.68344 0.27303323 -0.91387838 -2.4244947 4.1574727 -197.68344 0 325100 -197.68345 -197.68345 -1.2169268 -0.65299799 -0.70288518 -2.2948972 -197.68345 0 325200 -197.68346 -197.68346 -0.11674111 -0.15167457 -0.038538359 -0.1600104 -197.68346 0 325300 -197.68346 -197.68346 0.046574351 0.022738632 0.1116958 0.0052886175 -197.68346 0 325400 -197.68346 -197.68346 -0.10521542 -0.081778687 -0.19557549 -0.038292095 -197.68346 0 325500 -197.68346 -197.68346 -0.0051083744 0.0057630147 -0.067726681 0.046638543 -197.68346 0 325600 -197.68346 -197.68346 0.19392019 0.36300136 0.15893703 0.059822173 -197.68346 0 325700 -197.68346 -197.68346 0.017133216 0.028708511 -0.00013193512 0.022823073 -197.68346 0 325800 -197.68346 -197.68346 0.0042030725 -0.0074952908 0.015133593 0.0049709154 -197.68346 0 325900 -197.68346 -197.68346 0.00056613183 0.0086120509 -0.0066207364 -0.00029291892 -197.68346 0 325979 -197.68346 -197.68346 -0.00072775786 0.00041569844 0.00018136892 -0.0027803409 -197.68346 0 Loop time of 20.3552 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.682301353 -197.68345658 -197.68345658 Force two-norm initial, final = 0.401623 9.06902e-06 Force max component initial, final = 0.366576 8.94231e-06 Final line search alpha, max atom move = 1 8.94231e-06 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.396 | 17.396 | 17.396 | 0.0 | 85.46 Neigh | 1.6148 | 1.6148 | 1.6148 | 0.0 | 7.93 Comm | 0.34713 | 0.34713 | 0.34713 | 0.0 | 1.71 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022768 | 0.022768 | 0.022768 | 0.0 | 0.11 Other | | 0.9743 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 322 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325979 -197.73741 -197.73741 -21.531965 65.141283 9.6415837 -139.37876 -197.73741 0 326000 -197.73876 -197.73876 20.358944 42.291213 -0.29660034 19.082219 -197.73876 0 326100 -197.73898 -197.73898 1.0118736 -0.86731155 0.12794274 3.7749896 -197.73898 0 326200 -197.73902 -197.73902 -1.5233336 -3.1193268 -2.2796801 0.82900621 -197.73902 0 326300 -197.73902 -197.73902 -0.048033782 -0.054294798 -0.1299103 0.040103756 -197.73902 0 326400 -197.73902 -197.73902 0.060945092 -0.013144305 0.039275178 0.1567044 -197.73902 0 326500 -197.73902 -197.73902 -0.052758501 -0.02593917 -0.07141283 -0.060923504 -197.73902 0 326600 -197.73902 -197.73902 0.0050796475 0.0045442283 0.010560079 0.00013463551 -197.73902 0 326700 -197.73902 -197.73902 -0.0045982089 -0.0031692671 -0.0035103714 -0.0071149883 -197.73902 0 326757 -197.73902 -197.73902 -1.2860854e-07 -3.1795193e-06 2.4617388e-06 3.3195493e-07 -197.73902 0 Loop time of 13.7456 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.73741442 -197.739019805 -197.739019805 Force two-norm initial, final = 0.502948 1.52159e-07 Force max component initial, final = 0.448139 4.26477e-08 Final line search alpha, max atom move = 0.5 2.13238e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.593 | 11.593 | 11.593 | 0.0 | 84.34 Neigh | 1.0451 | 1.0451 | 1.0451 | 0.0 | 7.60 Comm | 0.3824 | 0.3824 | 0.3824 | 0.0 | 2.78 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.01 Other | | 0.7237 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 218 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326757 -197.79978 -197.79978 -36.365087 55.109847 -0.5111017 -163.69401 -197.79978 0 326800 -197.80188 -197.80188 8.1487762 9.7073032 -3.7048308 18.443856 -197.80188 0 326900 -197.80205 -197.80205 0.95591845 1.5984472 0.74464161 0.52466655 -197.80205 0 327000 -197.80205 -197.80205 -0.093149925 -0.27854518 -0.16062014 0.15971555 -197.80205 0 327100 -197.80206 -197.80206 -0.56850193 -0.79748813 -0.24352138 -0.66449628 -197.80206 0 327200 -197.80206 -197.80206 0.21297764 0.26710904 0.099622624 0.27220127 -197.80206 0 327251 -197.80206 -197.80206 0.0015760088 0.0057494506 -0.00010568117 -0.00091574311 -197.80206 0 Loop time of 8.80515 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799780731 -197.802055577 -197.802055577 Force two-norm initial, final = 0.563956 3.18767e-05 Force max component initial, final = 0.526203 1.84719e-05 Final line search alpha, max atom move = 1 1.84719e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.289 | 7.289 | 7.289 | 0.0 | 82.78 Neigh | 0.80067 | 0.80067 | 0.80067 | 0.0 | 9.09 Comm | 0.28746 | 0.28746 | 0.28746 | 0.0 | 3.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.4269 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 161 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 : 327251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327251 -197.86817 -197.86817 -35.589517 57.338831 3.862526 -167.96991 -197.86817 0 327300 -197.87038 -197.87038 -21.554401 -15.63303 -30.687821 -18.342353 -197.87038 0 327400 -197.87053 -197.87053 -1.7441518 -1.128361 -1.2558391 -2.8482554 -197.87053 0 327500 -197.87055 -197.87055 0.0081148275 -0.16913167 0.087969231 0.10550692 -197.87055 0 327600 -197.87055 -197.87055 -0.022094221 -0.039932141 -0.015736706 -0.010613816 -197.87055 0 327655 -197.87055 -197.87055 -0.003178692 0.0050385481 -0.0063920158 -0.0081826082 -197.87055 0 Loop time of 7.7719 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.86816628 -197.870552916 -197.870552916 Force two-norm initial, final = 0.580377 4.53884e-05 Force max component initial, final = 0.539769 2.62992e-05 Final line search alpha, max atom move = 1 2.62992e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0677 | 6.0677 | 6.0677 | 0.0 | 78.07 Neigh | 1.079 | 1.079 | 1.079 | 0.0 | 13.88 Comm | 0.22671 | 0.22671 | 0.22671 | 0.0 | 2.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.01 Other | | 0.3975 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23405 ave 23405 max 23405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23405 Ave neighs/atom = 201.767 Neighbor list builds = 236 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327655 -197.93906 -197.93906 -42.559175 50.888757 9.1780789 -187.74436 -197.93906 0 327700 -197.94163 -197.94163 1.595093 1.4902341 3.764441 -0.46939594 -197.94163 0 327800 -197.94183 -197.94183 -2.8004307 -3.3333748 -1.3906977 -3.6772196 -197.94183 0 327900 -197.94184 -197.94184 -0.28024196 -0.58440395 -0.53297113 0.27664921 -197.94184 0 328000 -197.94184 -197.94184 -0.03406173 0.14317375 -0.038998826 -0.20636011 -197.94184 0 328100 -197.94184 -197.94184 0.11624734 0.10034931 0.068713169 0.17967954 -197.94184 0 328200 -197.94184 -197.94184 0.03645804 0.025260988 0.068965398 0.015147735 -197.94184 0 328291 -197.94184 -197.94184 0.0042987323 0.00060302071 0.0056985868 0.0065945894 -197.94184 0 Loop time of 11.2292 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.939062593 -197.941839609 -197.941839609 Force two-norm initial, final = 0.635357 2.86514e-05 Force max component initial, final = 0.603153 2.11902e-05 Final line search alpha, max atom move = 1 2.11902e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7562 | 9.7562 | 9.7562 | 0.0 | 86.88 Neigh | 0.62945 | 0.62945 | 0.62945 | 0.0 | 5.61 Comm | 0.24557 | 0.24557 | 0.24557 | 0.0 | 2.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.5965 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328291 -198.00986 -198.00986 -30.143881 54.604748 18.038905 -163.0753 -198.00986 0 328300 -198.01142 -198.01142 -32.794699 -16.739484 -50.642119 -31.002495 -198.01142 0 328400 -198.01217 -198.01217 4.3131013 3.0159293 0.93916225 8.9842124 -198.01217 0 328500 -198.01227 -198.01227 -5.2799608 -4.1146679 -2.433231 -9.2919837 -198.01227 0 328600 -198.01231 -198.01231 -1.3244919 -2.4275771 -2.26959 0.72369145 -198.01231 0 328700 -198.01232 -198.01232 -0.11025564 -0.41790842 -0.28371111 0.37085261 -198.01232 0 328800 -198.01232 -198.01232 -0.28067047 -0.2779653 -0.89395624 0.32991015 -198.01232 0 328900 -198.01232 -198.01232 0.0061720207 0.0087213452 0.011189106 -0.0013943887 -198.01232 0 329000 -198.01232 -198.01232 -0.0014130146 0.0055275407 -0.025155028 0.015388443 -198.01232 0 329100 -198.01232 -198.01232 3.026731e-06 -1.9398226e-06 -8.0285024e-07 1.1822866e-05 -198.01232 0 329200 -198.01232 -198.01232 1.9401872e-06 2.8481702e-06 2.3679326e-06 6.0445872e-07 -198.01232 0 329300 -198.01232 -198.01232 -1.3999062e-08 -3.9851431e-08 -3.8930199e-09 1.7472652e-09 -198.01232 0 329400 -198.01232 -198.01232 8.6374992e-10 -3.222878e-09 -6.6978683e-09 1.2511996e-08 -198.01232 0 329500 -198.01232 -198.01232 1.5889683e-09 2.4075025e-09 -1.6148406e-10 2.5208865e-09 -198.01232 0 329563 -198.01232 -198.01232 -1.1170097e-09 -9.161874e-10 -1.9374516e-09 -4.9739024e-10 -198.01232 0 Loop time of 23.1598 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.009860108 -198.01232215 -198.01232215 Force two-norm initial, final = 0.565417 7.1529e-12 Force max component initial, final = 0.52372 6.2207e-12 Final line search alpha, max atom move = 1 6.2207e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.653 | 19.653 | 19.653 | 0.0 | 84.86 Neigh | 2.063 | 2.063 | 2.063 | 0.0 | 8.91 Comm | 0.622 | 0.622 | 0.622 | 0.0 | 2.69 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0026855 | 0.0026855 | 0.0026855 | 0.0 | 0.01 Other | | 0.8186 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 448 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329563 -198.07551 -198.07551 -30.848326 45.836094 24.835852 -163.21692 -198.07551 0 329600 -198.07751 -198.07751 -0.10213069 4.2742913 2.9533692 -7.5340525 -198.07751 0 329700 -198.0777 -198.0777 1.3551845 -0.31559385 -0.928532 5.3096795 -198.0777 0 329800 -198.07774 -198.07774 0.83630636 0.87611647 3.7660824 -2.1332798 -198.07774 0 329900 -198.07774 -198.07774 -0.21802549 -0.36776525 -0.1151237 -0.17118752 -198.07774 0 330000 -198.07774 -198.07774 0.058079267 0.041833135 0.073303478 0.059101188 -198.07774 0 330100 -198.07774 -198.07774 0.0016529277 0.0015896193 -0.0078660047 0.011235168 -198.07774 0 330200 -198.07774 -198.07774 -0.01128511 -0.011561341 -0.017535139 -0.0047588484 -198.07774 0 330300 -198.07774 -198.07774 0.0001404673 -0.00052383752 -0.0007524266 0.001697666 -198.07774 0 330393 -198.07774 -198.07774 -8.9175355e-07 -1.6125024e-06 -2.1432328e-06 1.0804745e-06 -198.07774 0 Loop time of 14.7931 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.075510217 -198.077742862 -198.077742862 Force two-norm initial, final = 0.559028 9.63016e-09 Force max component initial, final = 0.52404 6.87961e-09 Final line search alpha, max atom move = 1 6.87961e-09 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 85.89 Neigh | 1.0381 | 1.0381 | 1.0381 | 0.0 | 7.02 Comm | 0.47611 | 0.47611 | 0.47611 | 0.0 | 3.22 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.01 Other | | 0.5704 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 229 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330393 -198.13225 -198.13225 -23.90864 34.191853 20.329709 -126.24748 -198.13225 0 330400 -198.13321 -198.13321 7.9568074 7.954442 4.7886418 11.127339 -198.13321 0 330500 -198.13376 -198.13376 -0.50823318 -0.3174937 -0.31776283 -0.889443 -198.13376 0 330600 -198.13377 -198.13377 0.017694363 0.048752605 -0.033146097 0.037476582 -198.13377 0 330700 -198.13377 -198.13377 0.02507864 0.022650046 0.026293429 0.026292445 -198.13377 0 330800 -198.13377 -198.13377 -0.0013700739 -0.0027940195 0.00037759706 -0.0016937993 -198.13377 0 330831 -198.13377 -198.13377 0.00024602445 -0.001374367 0.0031589096 -0.0010464693 -198.13377 0 Loop time of 7.81677 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132251687 -198.133772494 -198.133772494 Force two-norm initial, final = 0.43322 1.25063e-05 Force max component initial, final = 0.405254 1.01382e-05 Final line search alpha, max atom move = 1 1.01382e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7202 | 6.7202 | 6.7202 | 0.0 | 85.97 Neigh | 0.50846 | 0.50846 | 0.50846 | 0.0 | 6.50 Comm | 0.20514 | 0.20514 | 0.20514 | 0.0 | 2.62 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.041612 | 0.041612 | 0.041612 | 0.0 | 0.53 Other | | 0.3412 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 127 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 : 330831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330831 -198.17598 -198.17598 -30.633373 1.2201086 15.651511 -108.77174 -198.17598 0 330900 -198.17697 -198.17697 3.3629324 5.1988999 3.4673202 1.4225769 -198.17697 0 331000 -198.17701 -198.17701 -0.58204065 -0.54883129 -1.2869316 0.089640933 -198.17701 0 331100 -198.17702 -198.17702 0.085827679 -0.083587781 -0.0095594313 0.35063025 -198.17702 0 331200 -198.17702 -198.17702 0.042950766 0.035055977 0.06734751 0.026448812 -198.17702 0 331300 -198.17702 -198.17702 0.01040005 0.0084204767 0.022742834 3.6839824e-05 -198.17702 0 331400 -198.17702 -198.17702 0.00030453654 0.00091227511 0.00026542372 -0.00026408922 -198.17702 0 331469 -198.17702 -198.17702 -8.5437388e-05 0.00013839519 -0.00051373065 0.00011902329 -198.17702 0 Loop time of 11.1693 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 = -198.175984681 -198.17701676 -198.17701676 Force two-norm initial, final = 0.35905 2.19465e-06 Force max component initial, final = 0.3491 1.6484e-06 Final line search alpha, max atom move = 1 1.6484e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8171 | 9.8171 | 9.8171 | 0.0 | 87.89 Neigh | 0.56535 | 0.56535 | 0.56535 | 0.0 | 5.06 Comm | 0.19987 | 0.19987 | 0.19987 | 0.0 | 1.79 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 0.5852 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 132 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 : 331469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331469 -198.20426 -198.20426 -21.152409 -26.050923 30.754782 -68.161085 -198.20426 0 331500 -198.20461 -198.20461 -0.95463588 -6.697453 0.7447169 3.0888285 -198.20461 0 331600 -198.20468 -198.20468 0.51534355 2.2658096 -0.51947402 -0.20030495 -198.20468 0 331700 -198.20469 -198.20469 0.79946921 1.0875183 0.67958216 0.63130719 -198.20469 0 331800 -198.2047 -198.2047 -0.046185974 -0.014315142 0.066417003 -0.19065978 -198.2047 0 331900 -198.2047 -198.2047 -0.0017806552 -0.0034123363 -0.00055418709 -0.0013754421 -198.2047 0 331967 -198.2047 -198.2047 -7.3821745e-05 -8.2441628e-05 -4.157139e-05 -9.7452217e-05 -198.2047 0 Loop time of 8.93104 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204259685 -198.204695124 -198.204695124 Force two-norm initial, final = 0.257768 9.40002e-07 Force max component initial, final = 0.218718 3.12729e-07 Final line search alpha, max atom move = 1 3.12729e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6492 | 7.6492 | 7.6492 | 0.0 | 85.65 Neigh | 0.5613 | 0.5613 | 0.5613 | 0.0 | 6.28 Comm | 0.20156 | 0.20156 | 0.20156 | 0.0 | 2.26 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.017389 | 0.017389 | 0.017389 | 0.0 | 0.19 Other | | 0.5014 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 152 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331967 -198.21584 -198.21584 -8.2711541 -42.190185 42.05784 -24.681117 -198.21584 0 332000 -198.21593 -198.21593 0.025712801 4.3222908 -2.3646337 -1.8805187 -198.21593 0 332100 -198.21593 -198.21593 -0.13233366 -0.31622938 -0.0061355903 -0.074636009 -198.21593 0 332200 -198.21593 -198.21593 -0.040901934 -0.078027591 -0.049287146 0.0046089357 -198.21593 0 332300 -198.21593 -198.21593 0.0037460156 0.014174499 0.0030364579 -0.0059729103 -198.21593 0 332400 -198.21593 -198.21593 0.00039856943 0.0017884142 0.0013293869 -0.0019220928 -198.21593 0 332500 -198.21593 -198.21593 0.0028875249 0.0022733923 0.0049118052 0.0014773772 -198.21593 0 332600 -198.21593 -198.21593 -0.00050579457 -0.00049080757 -0.00058296077 -0.00044361537 -198.21593 0 332700 -198.21593 -198.21593 -1.1573452e-06 -6.9045846e-07 -1.1461021e-06 -1.6354751e-06 -198.21593 0 332800 -198.21593 -198.21593 -1.2435335e-05 -2.531509e-05 1.4095422e-05 -2.6086337e-05 -198.21593 0 332900 -198.21593 -198.21593 7.3288918e-07 -1.3367957e-06 2.9954267e-08 3.505509e-06 -198.21593 0 332906 -198.21593 -198.21593 -2.6479072e-06 -3.5889822e-06 -4.0426822e-06 -3.1205732e-07 -198.21593 0 Loop time of 15.6896 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215840979 -198.215934763 -198.215934763 Force two-norm initial, final = 0.207672 1.74383e-08 Force max component initial, final = 0.135364 1.29674e-08 Final line search alpha, max atom move = 1 1.29674e-08 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.397 | 14.397 | 14.397 | 0.0 | 91.76 Neigh | 0.19722 | 0.19722 | 0.19722 | 0.0 | 1.26 Comm | 0.26631 | 0.26631 | 0.26631 | 0.0 | 1.70 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.01 Other | | 0.8263 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 332906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332906 -198.21094 -198.21094 1.8532097 -55.616554 49.209819 11.966364 -198.21094 0 333000 -198.21101 -198.21101 0.17175439 -0.52379514 0.76250345 0.27655485 -198.21101 0 333100 -198.21101 -198.21101 0.0070793121 0.075544098 -0.11789749 0.063591329 -198.21101 0 333200 -198.21101 -198.21101 -0.12227773 -0.06467196 -0.19121295 -0.11094828 -198.21101 0 333300 -198.21101 -198.21101 -0.062254743 -0.016048181 -0.088644731 -0.082071318 -198.21101 0 333400 -198.21101 -198.21101 -5.9528285e-05 0.0026195965 -0.00037942224 -0.0024187592 -198.21101 0 333417 -198.21101 -198.21101 -0.0012827276 -0.0017943965 -0.00068639802 -0.0013673881 -198.21101 0 Loop time of 8.50658 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 = -198.210941487 -198.211006508 -198.211006508 Force two-norm initial, final = 0.241565 7.58712e-06 Force max component initial, final = 0.178432 5.75843e-06 Final line search alpha, max atom move = 1 5.75843e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.714 | 7.714 | 7.714 | 0.0 | 90.68 Neigh | 0.03819 | 0.03819 | 0.03819 | 0.0 | 0.45 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 2.18 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.021321 | 0.021321 | 0.021321 | 0.0 | 0.25 Other | | 0.5475 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23305 ave 23305 max 23305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23305 Ave neighs/atom = 200.905 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 : 333417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333417 -198.19211 -198.19211 8.0667921 -69.471825 51.161622 42.51058 -198.19211 0 333500 -198.19234 -198.19234 2.8907033 0.19107352 4.1150773 4.365959 -198.19234 0 333600 -198.19235 -198.19235 0.6188365 0.47763782 0.44128457 0.9375871 -198.19235 0 333700 -198.19235 -198.19235 0.17465798 0.11641791 0.51434849 -0.10679246 -198.19235 0 333800 -198.19235 -198.19235 -0.019031307 -0.12500382 0.1350518 -0.067141899 -198.19235 0 333900 -198.19235 -198.19235 0.0062782318 0.010054526 0.0029682541 0.0058119156 -198.19235 0 333991 -198.19235 -198.19235 -0.00023164365 -0.0003375578 0.00023719214 -0.00059456529 -198.19235 0 Loop time of 9.71054 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192114301 -198.192349608 -198.192349608 Force two-norm initial, final = 0.310004 2.65781e-06 Force max component initial, final = 0.222886 1.90739e-06 Final line search alpha, max atom move = 1 1.90739e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.719 | 8.719 | 8.719 | 0.0 | 89.79 Neigh | 0.29029 | 0.29029 | 0.29029 | 0.0 | 2.99 Comm | 0.21136 | 0.21136 | 0.21136 | 0.0 | 2.18 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.22 Other | | 0.4681 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 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 : 333991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333991 -198.16381 -198.16381 12.704758 -1.3625516 -23.729483 63.206308 -198.16381 0 334000 -198.16407 -198.16407 29.726389 35.936784 29.406074 23.836309 -198.16407 0 334100 -198.16418 -198.16418 -0.019523014 -0.13615136 -0.094157066 0.17173938 -198.16418 0 334200 -198.16418 -198.16418 0.051996009 0.19702324 0.20931936 -0.25035457 -198.16418 0 334300 -198.16418 -198.16418 -0.0084540117 -0.069233624 -0.1123328 0.15620439 -198.16418 0 334400 -198.16418 -198.16418 0.015927279 0.087223612 -0.086110484 0.046668708 -198.16418 0 334500 -198.16418 -198.16418 8.0809238e-05 0.000106136 0.00010447245 3.1819262e-05 -198.16418 0 334600 -198.16418 -198.16418 -6.1018724e-06 -7.4096173e-06 -6.7383303e-06 -4.1576696e-06 -198.16418 0 334700 -198.16418 -198.16418 -4.7978341e-10 1.187975e-07 -2.7859372e-08 -9.2377475e-08 -198.16418 0 334800 -198.16418 -198.16418 2.5787984e-10 1.1156528e-09 5.2771384e-10 -8.6972713e-10 -198.16418 0 334891 -198.16418 -198.16418 4.2923504e-09 3.972108e-09 9.0498864e-09 -1.4494327e-10 -198.16418 0 Loop time of 15.0207 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163806037 -198.1641829 -198.1641829 Force two-norm initial, final = 0.22085 3.17593e-11 Force max component initial, final = 0.202795 2.90414e-11 Final line search alpha, max atom move = 1 2.90414e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 90.34 Neigh | 0.22336 | 0.22336 | 0.22336 | 0.0 | 1.49 Comm | 0.18632 | 0.18632 | 0.18632 | 0.0 | 1.24 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.14 Modify | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 0.01 Other | | 1.019 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 54 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 : 334891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334891 -198.13034 -198.13034 8.6411341 -88.484047 44.188436 70.219013 -198.13034 0 334900 -198.13075 -198.13075 -10.351452 -27.800273 9.4572924 -12.711376 -198.13075 0 335000 -198.13088 -198.13088 2.6480263 2.6011489 4.6617731 0.68115674 -198.13088 0 335100 -198.1309 -198.1309 2.4173323 0.73318655 2.6195012 3.899309 -198.1309 0 335200 -198.13091 -198.13091 -0.33872343 -0.61066191 -0.2945415 -0.11096687 -198.13091 0 335300 -198.13091 -198.13091 -0.0033240675 0.04053829 -0.038376156 -0.012134336 -198.13091 0 335400 -198.13091 -198.13091 -0.0040225158 0.020937766 0.0068281788 -0.039833492 -198.13091 0 335500 -198.13091 -198.13091 -6.9684318e-05 -8.891757e-05 -8.3755695e-05 -3.6379691e-05 -198.13091 0 335548 -198.13091 -198.13091 -1.8932596e-05 -3.0004229e-05 -7.8772396e-06 -1.891632e-05 -198.13091 0 Loop time of 12.2732 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.130341495 -198.130905864 -198.130905864 Force two-norm initial, final = 0.392535 1.86587e-07 Force max component initial, final = 0.28392 9.63171e-08 Final line search alpha, max atom move = 1 9.63171e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 83.13 Neigh | 1.2451 | 1.2451 | 1.2451 | 0.0 | 10.15 Comm | 0.31242 | 0.31242 | 0.31242 | 0.0 | 2.55 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.18 Other | | 0.4908 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 283 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335548 -198.09218 -198.09218 10.911003 -90.909028 42.041968 81.600069 -198.09218 0 335600 -198.09287 -198.09287 0.22869732 -0.54658537 1.6154753 -0.38279802 -198.09287 0 335700 -198.09289 -198.09289 -0.44017338 -0.38144657 -0.55235684 -0.38671674 -198.09289 0 335800 -198.09289 -198.09289 -0.027983155 -0.029515275 -0.045812657 -0.0086215331 -198.09289 0 335900 -198.09289 -198.09289 -0.0012639915 -0.004985198 -0.0011468653 0.0023400889 -198.09289 0 336000 -198.09289 -198.09289 -0.00051592023 0.0012584256 0.00077699855 -0.0035831849 -198.09289 0 336007 -198.09289 -198.09289 0.00026247811 0.0010528535 -0.0029634159 0.0026979968 -198.09289 0 Loop time of 7.99095 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.092175277 -198.092890465 -198.092890465 Force two-norm initial, final = 0.418661 1.33237e-05 Force max component initial, final = 0.291718 9.50801e-06 Final line search alpha, max atom move = 1 9.50801e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0421 | 7.0421 | 7.0421 | 0.0 | 88.13 Neigh | 0.37924 | 0.37924 | 0.37924 | 0.0 | 4.75 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 1.58 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.4424 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 336007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336007 -198.0533 -198.0533 20.499052 -69.379667 39.666631 91.210191 -198.0533 0 336100 -198.05406 -198.05406 0.59839762 0.4133387 -1.2845037 2.6663579 -198.05406 0 336200 -198.05408 -198.05408 -1.028191 -0.1077725 -3.576962 0.60016152 -198.05408 0 336300 -198.05408 -198.05408 0.012290202 0.00076274077 0.022403133 0.013704733 -198.05408 0 336400 -198.05408 -198.05408 -0.070343773 -0.073630756 -0.025090182 -0.11231038 -198.05408 0 336500 -198.05408 -198.05408 0.017680087 0.014176191 0.030449761 0.008414309 -198.05408 0 336600 -198.05408 -198.05408 0.0012488444 -0.0043227507 0.0021727002 0.0058965837 -198.05408 0 336700 -198.05408 -198.05408 -0.014365899 -0.021392939 -0.0059193001 -0.015785457 -198.05408 0 336800 -198.05408 -198.05408 -0.00024649509 -0.00025267183 -0.00027950351 -0.00020730994 -198.05408 0 336900 -198.05408 -198.05408 1.1800962e-06 1.1193994e-06 1.1965322e-06 1.2243569e-06 -198.05408 0 337000 -198.05408 -198.05408 -7.1149564e-08 -5.356015e-08 -8.3672172e-08 -7.621637e-08 -198.05408 0 337100 -198.05408 -198.05408 5.2387998e-09 9.3801414e-09 -1.1911726e-08 1.8247984e-08 -198.05408 0 337200 -198.05408 -198.05408 -3.5441283e-10 -2.5625612e-10 -1.6702927e-09 8.633103e-10 -198.05408 0 337221 -198.05408 -198.05408 -2.9492067e-10 -5.5586939e-10 2.0846243e-09 -2.4135169e-09 -198.05408 0 Loop time of 20.4148 on 1 procs for 1214 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053304358 -198.0540812 -198.0540812 Force two-norm initial, final = 0.393957 1.09404e-11 Force max component initial, final = 0.292707 7.74444e-12 Final line search alpha, max atom move = 1 7.74444e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.563 | 18.563 | 18.563 | 0.0 | 90.93 Neigh | 0.37645 | 0.37645 | 0.37645 | 0.0 | 1.84 Comm | 0.47259 | 0.47259 | 0.47259 | 0.0 | 2.31 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.022787 | 0.022787 | 0.022787 | 0.0 | 0.11 Other | | 0.9793 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 337221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337221 -198.01744 -198.01744 31.333875 -47.021327 42.738371 98.284581 -198.01744 0 337300 -198.01817 -198.01817 -2.0795856 -3.5700782 -5.1284255 2.4597469 -198.01817 0 337400 -198.01821 -198.01821 -1.4649787 -1.2153138 -2.2604199 -0.91920234 -198.01821 0 337500 -198.01821 -198.01821 0.25255519 0.19265019 -0.0044501855 0.56946558 -198.01821 0 337600 -198.01822 -198.01822 0.020154507 0.019119369 0.019764277 0.021579876 -198.01822 0 337700 -198.01822 -198.01822 0.0041039956 0.0036018017 0.0060644736 0.0026457114 -198.01822 0 337800 -198.01822 -198.01822 1.1173041e-05 1.9828014e-05 -3.5743073e-05 4.9434183e-05 -198.01822 0 337900 -198.01822 -198.01822 2.1976109e-07 1.0496361e-07 2.691814e-07 2.8513825e-07 -198.01822 0 338000 -198.01822 -198.01822 -1.6405751e-07 -3.8092599e-08 -2.8816917e-07 -1.6591074e-07 -198.01822 0 338100 -198.01822 -198.01822 3.1480253e-09 4.0461669e-09 -1.2312897e-09 6.6291986e-09 -198.01822 0 338200 -198.01822 -198.01822 -3.2068856e-10 -1.2348838e-09 -5.7427115e-09 6.0155296e-09 -198.01822 0 338240 -198.01822 -198.01822 2.3644492e-09 2.2296959e-10 4.955222e-09 1.9151561e-09 -198.01822 0 Loop time of 17.8236 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.017441205 -198.01821581 -198.01821581 Force two-norm initial, final = 0.380272 1.71282e-11 Force max component initial, final = 0.315452 1.5905e-11 Final line search alpha, max atom move = 1 1.5905e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.728 | 15.728 | 15.728 | 0.0 | 88.24 Neigh | 0.99867 | 0.99867 | 0.99867 | 0.0 | 5.60 Comm | 0.37798 | 0.37798 | 0.37798 | 0.0 | 2.12 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.01 Other | | 0.7167 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 219 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338240 -197.98717 -197.98717 25.961631 -41.425717 34.305839 85.004772 -197.98717 0 338300 -197.98771 -197.98771 -1.5686482 -2.0782882 -0.50987513 -2.1177813 -197.98771 0 338400 -197.98774 -197.98774 2.2681544 2.2660819 2.0454418 2.4929396 -197.98774 0 338500 -197.98774 -197.98774 -0.097932769 -0.46242473 -1.0146076 1.183234 -197.98774 0 338600 -197.98774 -197.98774 0.13361695 0.21564725 0.023786915 0.1614167 -197.98774 0 338700 -197.98774 -197.98774 -0.067034686 -0.23089837 0.059175824 -0.029381507 -197.98774 0 338800 -197.98774 -197.98774 0.0042441123 -0.010542528 0.027230062 -0.0039551977 -197.98774 0 338900 -197.98774 -197.98774 0.0055100489 0.00086265803 0.0088786839 0.0067888048 -197.98774 0 339000 -197.98774 -197.98774 7.7393685e-05 0.0013418259 -0.00066654481 -0.00044310004 -197.98774 0 339100 -197.98774 -197.98774 8.6635482e-06 1.2962883e-05 6.301452e-06 6.7263099e-06 -197.98774 0 339148 -197.98774 -197.98774 2.4718504e-08 6.6780601e-08 -3.6922667e-08 4.4297577e-08 -197.98774 0 Loop time of 15.3688 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.987168324 -197.987740204 -197.987740204 Force two-norm initial, final = 0.326809 1.27781e-09 Force max component initial, final = 0.272884 2.36607e-10 Final line search alpha, max atom move = 1 2.36607e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.479 | 13.479 | 13.479 | 0.0 | 87.70 Neigh | 0.67822 | 0.67822 | 0.67822 | 0.0 | 4.41 Comm | 0.41542 | 0.41542 | 0.41542 | 0.0 | 2.70 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.018001 | 0.018001 | 0.018001 | 0.0 | 0.12 Other | | 0.7784 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 134 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339148 -197.96492 -197.96492 16.118502 -44.576102 18.128018 74.80359 -197.96492 0 339200 -197.96524 -197.96524 -0.96738665 -6.5490215 2.0753416 1.57152 -197.96524 0 339300 -197.96527 -197.96527 -0.10700298 0.4121209 0.76319269 -1.4963225 -197.96527 0 339400 -197.96527 -197.96527 -0.031076508 -0.025720431 0.098849089 -0.16635818 -197.96527 0 339500 -197.96527 -197.96527 -0.089216971 -0.074040813 -0.15799006 -0.035620043 -197.96527 0 339600 -197.96527 -197.96527 0.0014003472 0.00068209863 0.00091308092 0.0026058619 -197.96527 0 339608 -197.96527 -197.96527 0.0085907253 0.010283922 0.0072555139 0.0082327397 -197.96527 0 Loop time of 7.95835 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 = -197.96491918 -197.965270015 -197.965270015 Force two-norm initial, final = 0.287978 5.93665e-05 Force max component initial, final = 0.240177 3.30283e-05 Final line search alpha, max atom move = 1 3.30283e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9433 | 6.9433 | 6.9433 | 0.0 | 87.25 Neigh | 0.43334 | 0.43334 | 0.43334 | 0.0 | 5.45 Comm | 0.20792 | 0.20792 | 0.20792 | 0.0 | 2.61 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.041674 | 0.041674 | 0.041674 | 0.0 | 0.52 Other | | 0.3319 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 92 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 : 339608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339608 -197.95262 -197.95262 8.1400943 -19.51448 10.597225 33.337537 -197.95262 0 339700 -197.95272 -197.95272 -0.014389332 0.10389796 0.081865131 -0.22893109 -197.95272 0 339800 -197.95273 -197.95273 0.010042735 0.086559941 0.014766128 -0.071197865 -197.95273 0 339900 -197.95273 -197.95273 0.098598617 0.18083524 0.126761 -0.011800381 -197.95273 0 340000 -197.95273 -197.95273 -0.026775617 -0.043524769 -0.020537555 -0.016264527 -197.95273 0 340100 -197.95273 -197.95273 -0.021052306 0.0045533848 -0.019519569 -0.048190734 -197.95273 0 340200 -197.95273 -197.95273 -5.4140061e-05 0.00025566407 -9.6414356e-05 -0.00032166989 -197.95273 0 340300 -197.95273 -197.95273 0.00016535159 3.271763e-05 0.00060315373 -0.00013981661 -197.95273 0 340336 -197.95273 -197.95273 0.00030994465 2.4259501e-05 0.00016989829 0.00073567615 -197.95273 0 Loop time of 12.0766 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.952624441 -197.952725458 -197.952725458 Force two-norm initial, final = 0.130585 2.42841e-06 Force max component initial, final = 0.107051 2.36227e-06 Final line search alpha, max atom move = 1 2.36227e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 91.25 Neigh | 0.16264 | 0.16264 | 0.16264 | 0.0 | 1.35 Comm | 0.23402 | 0.23402 | 0.23402 | 0.0 | 1.94 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.18 Other | | 0.6384 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 340336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340336 -197.94963 -197.94963 9.9252539 -5.9999495 4.2582543 31.517457 -197.94963 0 340400 -197.94967 -197.94967 -1.0234999 -1.3008763 0.87979776 -2.6494211 -197.94967 0 340500 -197.94968 -197.94968 0.13073222 -0.82083868 -1.2308835 2.4439189 -197.94968 0 340600 -197.94968 -197.94968 0.78576131 0.3976259 0.63794885 1.3217092 -197.94968 0 340700 -197.94968 -197.94968 -0.12151375 0.81479517 -0.53764959 -0.64168683 -197.94968 0 340800 -197.94969 -197.94969 0.022097178 -0.19623116 0.12907469 0.133448 -197.94969 0 340900 -197.94969 -197.94969 0.00046339922 0.0026486396 6.2827951e-05 -0.0013212699 -197.94969 0 341000 -197.94969 -197.94969 -0.0003301951 -0.0033814935 0.00084476984 0.0015461384 -197.94969 0 341100 -197.94969 -197.94969 2.1292177e-07 2.6237191e-06 1.7386028e-06 -3.7235565e-06 -197.94969 0 341200 -197.94969 -197.94969 -9.5546523e-10 3.2292583e-09 2.6517828e-09 -8.7474368e-09 -197.94969 0 341300 -197.94969 -197.94969 -2.1818834e-09 -3.9532289e-10 -3.9402329e-09 -2.2100944e-09 -197.94969 0 341356 -197.94969 -197.94969 -6.8819466e-09 4.3145539e-09 -2.0209597e-08 -4.7507971e-09 -197.94969 0 Loop time of 17.039 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.949625615 -197.949686082 -197.949686082 Force two-norm initial, final = 0.104489 6.96561e-11 Force max component initial, final = 0.101212 6.49027e-11 Final line search alpha, max atom move = 1 6.49027e-11 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.386 | 15.386 | 15.386 | 0.0 | 90.30 Neigh | 0.53292 | 0.53292 | 0.53292 | 0.0 | 3.13 Comm | 0.32994 | 0.32994 | 0.32994 | 0.0 | 1.94 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.01 Other | | 0.788 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 110 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 : 341356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341356 -197.95542 -197.95542 -2.7390689 8.3981214 -4.7058238 -11.909504 -197.95542 0 341400 -197.95544 -197.95544 0.48560375 -0.21102415 -0.22447704 1.8923124 -197.95544 0 341500 -197.95544 -197.95544 -0.25328416 -0.5782411 -0.12600448 -0.055606888 -197.95544 0 341600 -197.95544 -197.95544 -0.13907165 -0.172606 -0.15093759 -0.093671356 -197.95544 0 341700 -197.95544 -197.95544 -0.13595143 -0.044643254 -0.28042311 -0.082787923 -197.95544 0 341800 -197.95544 -197.95544 0.0056634056 0.0047305092 0.033606366 -0.021346658 -197.95544 0 341900 -197.95544 -197.95544 3.3287327e-05 -9.6235862e-06 3.0468316e-05 7.9017251e-05 -197.95544 0 342000 -197.95544 -197.95544 9.0023342e-07 1.437212e-06 8.2550072e-08 1.1809382e-06 -197.95544 0 342011 -197.95544 -197.95544 -7.5161229e-07 -9.8724622e-07 -4.2965969e-07 -8.3793095e-07 -197.95544 0 Loop time of 10.734 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 = -197.955421095 -197.955437847 -197.955437847 Force two-norm initial, final = 0.0500216 5.43485e-09 Force max component initial, final = 0.0382473 3.17038e-09 Final line search alpha, max atom move = 1 3.17038e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9411 | 9.9411 | 9.9411 | 0.0 | 92.61 Neigh | 0.025492 | 0.025492 | 0.025492 | 0.0 | 0.24 Comm | 0.15122 | 0.15122 | 0.15122 | 0.0 | 1.41 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.6146 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 342011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342011 -197.97011 -197.97011 -6.5878963 15.710887 -16.356911 -19.117665 -197.97011 0 342100 -197.9702 -197.9702 0.58890315 -0.21085253 0.33543454 1.6421274 -197.9702 0 342200 -197.9702 -197.9702 0.079006043 -0.15333932 0.2423318 0.14802565 -197.9702 0 342300 -197.9702 -197.9702 -0.066718937 -0.16020371 -0.046446075 0.0064929773 -197.9702 0 342400 -197.9702 -197.9702 -0.058001287 -0.14036451 -0.18740048 0.15376112 -197.9702 0 342500 -197.9702 -197.9702 0.0057001383 0.0019513182 0.13140664 -0.11625755 -197.9702 0 342600 -197.9702 -197.9702 0.010609442 -0.024868275 0.049544373 0.0071522281 -197.9702 0 342700 -197.9702 -197.9702 -0.069461195 -0.11199487 -0.065298921 -0.031089793 -197.9702 0 342800 -197.9702 -197.9702 -0.00038415805 -0.0020363905 0.0015299535 -0.00064603713 -197.9702 0 342900 -197.9702 -197.9702 1.4174434e-05 -0.00010879976 0.00010094503 5.0378037e-05 -197.9702 0 343000 -197.9702 -197.9702 2.1579976e-06 4.4197196e-06 1.6319093e-06 4.2236385e-07 -197.9702 0 343009 -197.9702 -197.9702 1.958468e-10 2.6057436e-08 6.4730937e-09 -3.1942989e-08 -197.9702 0 Loop time of 16.4952 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.970112396 -197.970200748 -197.970200748 Force two-norm initial, final = 0.0979777 4.6533e-10 Force max component initial, final = 0.0613951 1.02582e-10 Final line search alpha, max atom move = 1 1.02582e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 91.10 Neigh | 0.24831 | 0.24831 | 0.24831 | 0.0 | 1.51 Comm | 0.28436 | 0.28436 | 0.28436 | 0.0 | 1.72 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.01 Other | | 0.9325 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 44 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 : 343009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343009 -197.99388 -197.99388 -7.8175698 48.130423 -19.326159 -52.256974 -197.99388 0 343100 -197.99415 -197.99415 -0.7539274 -1.5695131 -0.57814782 -0.11412124 -197.99415 0 343200 -197.99415 -197.99415 -0.019353295 0.13728412 0.14112949 -0.33647349 -197.99415 0 343300 -197.99415 -197.99415 0.13703612 0.17237766 0.14520342 0.093527277 -197.99415 0 343400 -197.99415 -197.99415 -0.00057306774 -0.00055426415 -0.00043520128 -0.0007297378 -197.99415 0 343500 -197.99415 -197.99415 -2.0791805e-06 5.2137368e-08 -3.6136092e-06 -2.6760698e-06 -197.99415 0 343600 -197.99415 -197.99415 -5.2577613e-08 1.8099247e-07 -5.565499e-07 2.1782459e-07 -197.99415 0 343700 -197.99415 -197.99415 -1.1366677e-09 1.6689035e-09 -5.4595517e-10 -4.5329514e-09 -197.99415 0 343775 -197.99415 -197.99415 1.3289199e-09 2.2389331e-09 1.7657914e-09 -1.7964833e-11 -197.99415 0 Loop time of 12.7875 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.993884012 -197.99415027 -197.99415027 Force two-norm initial, final = 0.239069 1.67409e-11 Force max component initial, final = 0.167812 7.18814e-12 Final line search alpha, max atom move = 1 7.18814e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 91.13 Neigh | 0.19498 | 0.19498 | 0.19498 | 0.0 | 1.52 Comm | 0.27277 | 0.27277 | 0.27277 | 0.0 | 2.13 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.01 Other | | 0.6649 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 343775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343775 -198.02493 -198.02493 -20.046372 44.977221 -28.91887 -76.197467 -198.02493 0 343800 -198.02538 -198.02538 2.9061147 2.5656658 15.24993 -9.097252 -198.02538 0 343900 -198.02546 -198.02546 0.17947165 -3.1952882 -0.47469838 4.2084016 -198.02546 0 344000 -198.02548 -198.02548 0.046130018 0.44489063 0.93023182 -1.2367324 -198.02548 0 344100 -198.02548 -198.02548 -0.1859423 0.16064777 -0.48162206 -0.23685262 -198.02548 0 344200 -198.02548 -198.02548 -0.12256719 -0.14334655 -0.24483064 0.020475624 -198.02548 0 344300 -198.02548 -198.02548 0.12890983 0.17419565 0.13898787 0.073545979 -198.02548 0 344400 -198.02548 -198.02548 -0.1576683 -0.16625607 -0.19746399 -0.10928484 -198.02548 0 344500 -198.02548 -198.02548 0.010302337 0.2486896 -0.1053979 -0.11238469 -198.02548 0 344541 -198.02548 -198.02548 -0.0035564351 -0.0076732966 -0.0017138871 -0.0012821217 -198.02548 0 Loop time of 13.8213 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.024932961 -198.025482412 -198.025482412 Force two-norm initial, final = 0.302751 3.28162e-05 Force max component initial, final = 0.244677 2.46319e-05 Final line search alpha, max atom move = 1 2.46319e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 81.92 Neigh | 1.3935 | 1.3935 | 1.3935 | 0.0 | 10.08 Comm | 0.20902 | 0.20902 | 0.20902 | 0.0 | 1.51 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.038259 | 0.038259 | 0.038259 | 0.0 | 0.28 Other | | 0.8576 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344541 -198.06096 -198.06096 -18.940537 58.909776 -33.554305 -82.177083 -198.06096 0 344600 -198.06155 -198.06155 -5.5895376 -10.296138 -2.6085459 -3.8639283 -198.06155 0 344700 -198.0616 -198.0616 1.9175867 0.28737828 -1.1650005 6.6303822 -198.0616 0 344800 -198.06162 -198.06162 -1.8062829 -1.8700431 -2.2633465 -1.285459 -198.06162 0 344900 -198.06162 -198.06162 -0.00054509948 -0.039019727 0.0091793696 0.028205059 -198.06162 0 345000 -198.06162 -198.06162 -0.020527255 -0.032854 -0.010073695 -0.018654069 -198.06162 0 345100 -198.06162 -198.06162 -0.0027597629 -0.0021292471 -0.0023523793 -0.0037976623 -198.06162 0 345157 -198.06162 -198.06162 0.00063964823 -0.0001656818 0.001162566 0.00092206045 -198.06162 0 Loop time of 11.2466 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.060964399 -198.061623617 -198.061623617 Force two-norm initial, final = 0.346404 5.9226e-06 Force max component initial, final = 0.263843 3.73249e-06 Final line search alpha, max atom move = 1 3.73249e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2806 | 9.2806 | 9.2806 | 0.0 | 82.52 Neigh | 1.0894 | 1.0894 | 1.0894 | 0.0 | 9.69 Comm | 0.27314 | 0.27314 | 0.27314 | 0.0 | 2.43 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.01 Other | | 0.6019 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 220 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345157 -198.09967 -198.09967 -23.061447 64.414164 -38.799024 -94.799482 -198.09967 0 345200 -198.1004 -198.1004 7.3652657 9.6193843 -3.3954007 15.871814 -198.1004 0 345300 -198.10046 -198.10046 0.9815183 2.5120003 0.073767051 0.35878753 -198.10046 0 345400 -198.10046 -198.10046 0.66199143 0.6521212 0.7548561 0.57899699 -198.10046 0 345500 -198.10047 -198.10047 0.02815737 -0.3939158 0.35525679 0.12313112 -198.10047 0 345600 -198.10047 -198.10047 0.003748325 0.017441063 0.00461698 -0.010813068 -198.10047 0 345700 -198.10047 -198.10047 0.0030347049 0.0045259744 0.0025986165 0.0019795238 -198.10047 0 345800 -198.10047 -198.10047 0.0010432324 0.00080586885 -0.0015056661 0.0038294944 -198.10047 0 345900 -198.10047 -198.10047 -2.6184497e-05 4.1607508e-06 -5.2238042e-05 -3.04762e-05 -198.10047 0 346000 -198.10047 -198.10047 -7.4928999e-07 -3.5527361e-06 -3.3106918e-07 1.6359353e-06 -198.10047 0 346100 -198.10047 -198.10047 -5.6554709e-08 -4.2169823e-08 -5.9056837e-08 -6.8437467e-08 -198.10047 0 346183 -198.10047 -198.10047 1.7753264e-08 1.4617928e-08 1.8592258e-08 2.0049606e-08 -198.10047 0 Loop time of 17.5663 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.099668802 -198.100466236 -198.100466236 Force two-norm initial, final = 0.392811 1.0336e-10 Force max component initial, final = 0.304319 6.43691e-11 Final line search alpha, max atom move = 1 6.43691e-11 Iterations, force evaluations = 1026 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.533 | 15.533 | 15.533 | 0.0 | 88.42 Neigh | 0.61289 | 0.61289 | 0.61289 | 0.0 | 3.49 Comm | 0.43878 | 0.43878 | 0.43878 | 0.0 | 2.50 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.01 Other | | 0.9793 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 346183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346183 -198.13713 -198.13713 -16.129563 76.349424 -41.045112 -83.693001 -198.13713 0 346200 -198.13774 -198.13774 0.41473956 -0.52253215 -3.2017255 4.9684763 -198.13774 0 346300 -198.13784 -198.13784 -0.69110777 -1.8376857 -0.9143962 0.67875855 -198.13784 0 346400 -198.13785 -198.13785 -0.56337766 -1.0442946 -0.43255418 -0.21328424 -198.13785 0 346500 -198.13785 -198.13785 -0.22191464 -0.19592461 -0.0087488689 -0.46107044 -198.13785 0 346600 -198.13785 -198.13785 0.012215524 0.087151362 -0.079724667 0.029219878 -198.13785 0 346700 -198.13785 -198.13785 -0.00071992669 -0.0025024078 -0.0081189996 0.0084616274 -198.13785 0 346800 -198.13785 -198.13785 -0.0026836359 0.02161999 -0.027855868 -0.0018150296 -198.13785 0 346900 -198.13785 -198.13785 -8.9166084e-05 0.0039748284 -0.0042992804 5.6953736e-05 -198.13785 0 347000 -198.13785 -198.13785 5.8304835e-07 2.2298055e-06 -1.3829346e-06 9.0227419e-07 -198.13785 0 347100 -198.13785 -198.13785 7.7425379e-09 7.7784971e-09 3.0923205e-08 -1.5474088e-08 -198.13785 0 347152 -198.13785 -198.13785 -9.5265757e-09 -7.3003291e-09 -1.1448001e-08 -9.8313968e-09 -198.13785 0 Loop time of 16.4283 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137132444 -198.137847142 -198.137847142 Force two-norm initial, final = 0.390827 5.48298e-11 Force max component initial, final = 0.268624 3.67473e-11 Final line search alpha, max atom move = 1 3.67473e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 90.28 Neigh | 0.45419 | 0.45419 | 0.45419 | 0.0 | 2.76 Comm | 0.22641 | 0.22641 | 0.22641 | 0.0 | 1.38 Output | 0.041055 | 0.041055 | 0.041055 | 0.0 | 0.25 Modify | 0.042835 | 0.042835 | 0.042835 | 0.0 | 0.26 Other | | 0.833 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 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 : 347152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347152 -198.16923 -198.16923 -13.50536 74.631581 -43.202045 -71.945616 -198.16923 0 347200 -198.16975 -198.16975 1.5467146 2.9194087 -0.14950433 1.8702395 -198.16975 0 347300 -198.16979 -198.16979 1.0662005 0.84275396 -0.045937938 2.4017855 -198.16979 0 347400 -198.16979 -198.16979 0.026461416 0.031990102 0.038890218 0.0085039285 -198.16979 0 347500 -198.16979 -198.16979 0.00049520648 -0.0016977767 0.0048757178 -0.0016923216 -198.16979 0 347521 -198.16979 -198.16979 0.01168737 0.017314937 0.0052901759 0.012456997 -198.16979 0 Loop time of 6.55039 on 1 procs for 369 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169233497 -198.169791276 -198.169791276 Force two-norm initial, final = 0.363748 7.0951e-05 Force max component initial, final = 0.239514 5.55448e-05 Final line search alpha, max atom move = 1 5.55448e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5071 | 5.5071 | 5.5071 | 0.0 | 84.07 Neigh | 0.47501 | 0.47501 | 0.47501 | 0.0 | 7.25 Comm | 0.16708 | 0.16708 | 0.16708 | 0.0 | 2.55 Output | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.31 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.01 Other | | 0.3799 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 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 : 347521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347521 -198.192 -198.192 -6.2282122 67.426628 -35.446089 -50.665176 -198.192 0 347600 -198.1923 -198.1923 -0.12819052 -1.0416125 1.2312183 -0.57417736 -198.1923 0 347700 -198.19231 -198.19231 -0.46394229 -0.090301302 -0.54590563 -0.75561993 -198.19231 0 347800 -198.19231 -198.19231 0.23577761 0.18172515 0.31285401 0.21275367 -198.19231 0 347900 -198.19231 -198.19231 -0.0858866 -0.083995204 -0.17478259 0.001117998 -198.19231 0 348000 -198.19231 -198.19231 0.00059467131 -0.0043792733 0.00066722373 0.0054960635 -198.19231 0 348100 -198.19231 -198.19231 5.1174781e-05 2.1255808e-05 6.5817909e-05 6.6450627e-05 -198.19231 0 348200 -198.19231 -198.19231 5.7169186e-05 -7.08655e-05 0.00017762806 6.4744996e-05 -198.19231 0 348300 -198.19231 -198.19231 -4.7288039e-06 5.0358747e-06 -9.7802305e-06 -9.442056e-06 -198.19231 0 348400 -198.19231 -198.19231 -1.9949577e-07 -1.1349554e-07 -3.6449461e-07 -1.2049717e-07 -198.19231 0 348500 -198.19231 -198.19231 -3.1222029e-09 1.5728696e-09 -7.2612592e-09 -3.6782191e-09 -198.19231 0 348600 -198.19231 -198.19231 -1.3999283e-09 -3.5203267e-09 -2.4346935e-10 -4.35989e-10 -198.19231 0 348642 -198.19231 -198.19231 -1.1841164e-09 -2.2232282e-10 -1.7762408e-09 -1.5537856e-09 -198.19231 0 Loop time of 18.6302 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192004759 -198.192309404 -198.192309404 Force two-norm initial, final = 0.295705 1.03621e-11 Force max component initial, final = 0.216372 5.70079e-12 Final line search alpha, max atom move = 1 5.70079e-12 Iterations, force evaluations = 1121 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.98 | 16.98 | 16.98 | 0.0 | 91.14 Neigh | 0.331 | 0.331 | 0.331 | 0.0 | 1.78 Comm | 0.35248 | 0.35248 | 0.35248 | 0.0 | 1.89 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0022998 | 0.0022998 | 0.0022998 | 0.0 | 0.01 Other | | 0.9638 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 348642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348642 -198.20174 -198.20174 8.5188548 56.100344 -29.349463 -1.1943163 -198.20174 0 348700 -198.20182 -198.20182 -0.22371919 -0.61384944 -0.96695568 0.90964755 -198.20182 0 348800 -198.20182 -198.20182 0.39474452 0.066070483 -0.41267435 1.5308374 -198.20182 0 348900 -198.20183 -198.20183 0.17692482 -0.051428435 -0.067696612 0.64989951 -198.20183 0 349000 -198.20183 -198.20183 -0.012568334 -0.0097068632 -0.017047188 -0.010950952 -198.20183 0 349068 -198.20183 -198.20183 0.00037571165 -0.0034592171 0.0049074355 -0.00032108345 -198.20183 0 Loop time of 7.20336 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201736827 -198.201826203 -198.201826203 Force two-norm initial, final = 0.203852 1.93921e-05 Force max component initial, final = 0.180018 1.57507e-05 Final line search alpha, max atom move = 1 1.57507e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5282 | 6.5282 | 6.5282 | 0.0 | 90.63 Neigh | 0.23758 | 0.23758 | 0.23758 | 0.0 | 3.30 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 1.41 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.01 Other | | 0.3352 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 349068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349068 -198.19637 -198.19637 -0.32006844 42.904767 -35.141157 -8.7238153 -198.19637 0 349100 -198.19641 -198.19641 0.40294978 -1.4222347 -1.20743 3.8385141 -198.19641 0 349200 -198.19641 -198.19641 0.10319542 0.12063191 0.027303741 0.16165062 -198.19641 0 349300 -198.19641 -198.19641 0.01117137 0.0024424838 0.020280652 0.010790975 -198.19641 0 349400 -198.19641 -198.19641 0.0014025236 0.0033574934 0.0025610803 -0.0017110028 -198.19641 0 349500 -198.19641 -198.19641 -1.6502766e-05 0.00021063836 0.00018706934 -0.000447216 -198.19641 0 349600 -198.19641 -198.19641 -5.3217692e-09 -1.0843064e-08 -2.6889862e-08 2.1767619e-08 -198.19641 0 349672 -198.19641 -198.19641 -2.4002199e-10 -5.5367222e-10 -1.2019214e-09 1.0355276e-09 -198.19641 0 Loop time of 9.88715 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19637241 -198.196408786 -198.196408786 Force two-norm initial, final = 0.18039 2.6045e-11 Force max component initial, final = 0.137682 4.89143e-12 Final line search alpha, max atom move = 1 4.89143e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2047 | 9.2047 | 9.2047 | 0.0 | 93.10 Neigh | 0.044768 | 0.044768 | 0.044768 | 0.0 | 0.45 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 2.32 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.4067 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 349672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349672 -198.17441 -198.17441 -2.3652199 9.3073165 -49.082607 32.679631 -198.17441 0 349700 -198.17464 -198.17464 -1.958235 -9.6252656 1.8615561 1.8890044 -198.17464 0 349800 -198.17469 -198.17469 -1.1797152 -1.2385161 -0.80860765 -1.4920218 -198.17469 0 349900 -198.17469 -198.17469 -0.057389309 -0.024879488 0.016454747 -0.16374319 -198.17469 0 350000 -198.17469 -198.17469 0.16184581 0.1613604 0.35057175 -0.026394716 -198.17469 0 350100 -198.17469 -198.17469 0.066724949 0.089064856 0.04173779 0.0693722 -198.17469 0 350200 -198.17469 -198.17469 0.0046292514 0.0045537091 0.0091434056 0.00019063953 -198.17469 0 350300 -198.17469 -198.17469 0.0034582498 0.0023929357 0.0093541177 -0.0013723041 -198.17469 0 350400 -198.17469 -198.17469 -1.1303838e-06 2.6305373e-05 -8.8906073e-06 -2.0805916e-05 -198.17469 0 350494 -198.17469 -198.17469 -1.5516872e-06 -1.4431433e-06 -1.3994689e-06 -1.8124495e-06 -198.17469 0 Loop time of 13.6091 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174407984 -198.17468759 -198.17468759 Force two-norm initial, final = 0.19406 8.93714e-09 Force max component initial, final = 0.157507 5.81547e-09 Final line search alpha, max atom move = 1 5.81547e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.371 | 12.371 | 12.371 | 0.0 | 90.90 Neigh | 0.16235 | 0.16235 | 0.16235 | 0.0 | 1.19 Comm | 0.24336 | 0.24336 | 0.24336 | 0.0 | 1.79 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.01 Other | | 0.8307 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 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 : 350494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350494 -198.13669 -198.13669 7.4393066 -9.9020437 -31.520762 63.740726 -198.13669 0 350500 -198.1371 -198.1371 6.1326158 7.9435206 4.2253098 6.2290169 -198.1371 0 350600 -198.13728 -198.13728 -3.8765141 -4.8557393 -4.8276204 -1.9461828 -198.13728 0 350700 -198.13729 -198.13729 -0.22078114 -0.064573499 -0.22787409 -0.36989582 -198.13729 0 350800 -198.1373 -198.1373 0.21180737 0.14423747 0.066154065 0.42503057 -198.1373 0 350900 -198.1373 -198.1373 -0.0090446052 -0.017064583 -0.022056049 0.011986817 -198.1373 0 351000 -198.1373 -198.1373 -0.0020337963 -0.0011907067 -0.0043905625 -0.00052011974 -198.1373 0 351005 -198.1373 -198.1373 0.00055425407 0.00052056338 0.00028799081 0.00085420801 -198.1373 0 Loop time of 8.72789 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136691547 -198.137296415 -198.137296415 Force two-norm initial, final = 0.237478 4.27484e-06 Force max component initial, final = 0.204561 2.74101e-06 Final line search alpha, max atom move = 1 2.74101e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5141 | 7.5141 | 7.5141 | 0.0 | 86.09 Neigh | 0.58619 | 0.58619 | 0.58619 | 0.0 | 6.72 Comm | 0.23468 | 0.23468 | 0.23468 | 0.0 | 2.69 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.25 Other | | 0.3713 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 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 : 351005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351005 -198.08486 -198.08486 28.857785 -18.278042 -19.694724 124.54612 -198.08486 0 351100 -198.08615 -198.08615 -9.4341241 -5.0669041 -11.804788 -11.43068 -198.08615 0 351200 -198.08622 -198.08622 0.055708488 1.6619185 0.8176525 -2.3124456 -198.08622 0 351300 -198.08624 -198.08624 -0.32851646 -0.26639556 -0.15709424 -0.56205959 -198.08624 0 351400 -198.08624 -198.08624 -0.065719023 -0.092555286 0.0028116419 -0.10741343 -198.08624 0 351500 -198.08624 -198.08624 0.03291443 0.071762091 0.079558455 -0.052577255 -198.08624 0 351600 -198.08624 -198.08624 -0.0029703699 -0.0027898282 -0.0010835866 -0.005037695 -198.08624 0 351700 -198.08624 -198.08624 0.0031682517 -0.0040258363 0.010131783 0.0033988081 -198.08624 0 351800 -198.08624 -198.08624 -4.4346569e-06 4.1942834e-05 -6.3221944e-05 7.9751396e-06 -198.08624 0 351900 -198.08624 -198.08624 -1.4328501e-07 -3.2350135e-07 -5.2395527e-07 4.1760161e-07 -198.08624 0 352000 -198.08624 -198.08624 3.618248e-09 -5.1087611e-08 3.1872313e-08 3.0070042e-08 -198.08624 0 352100 -198.08624 -198.08624 1.7079551e-10 -8.0120135e-10 6.9858152e-10 6.1500636e-10 -198.08624 0 352104 -198.08624 -198.08624 -9.6201959e-11 -4.0158768e-10 -4.9772286e-10 6.1070466e-10 -198.08624 0 Loop time of 19.9004 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.084862968 -198.086242594 -198.086242594 Force two-norm initial, final = 0.417111 3.11752e-12 Force max component initial, final = 0.399723 1.9597e-12 Final line search alpha, max atom move = 1 1.9597e-12 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.602 | 16.602 | 16.602 | 0.0 | 83.42 Neigh | 1.8773 | 1.8773 | 1.8773 | 0.0 | 9.43 Comm | 0.39687 | 0.39687 | 0.39687 | 0.0 | 1.99 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.018572 | 0.018572 | 0.018572 | 0.0 | 0.09 Other | | 1.005 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 384 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352104 -198.02323 -198.02323 33.583891 -36.003522 -13.568531 150.32372 -198.02323 0 352200 -198.02513 -198.02513 -2.5795036 3.0064097 2.7023652 -13.447286 -198.02513 0 352300 -198.02518 -198.02518 -1.2903251 0.35450184 -0.1047361 -4.1207409 -198.02518 0 352400 -198.02518 -198.02518 0.23735578 0.6910097 0.57061542 -0.54955778 -198.02518 0 352500 -198.02518 -198.02518 -0.014284601 -0.013725621 -0.023832978 -0.0052952046 -198.02518 0 352600 -198.02518 -198.02518 -0.0021388067 0.0066035191 -0.0081968636 -0.0048230755 -198.02518 0 352680 -198.02518 -198.02518 -0.0011461669 -0.0013067943 -0.00070104818 -0.0014306582 -198.02518 0 Loop time of 10.5872 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.023229873 -198.025180073 -198.025180073 Force two-norm initial, final = 0.507808 6.78783e-06 Force max component initial, final = 0.482543 4.5916e-06 Final line search alpha, max atom move = 1 4.5916e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7249 | 8.7249 | 8.7249 | 0.0 | 82.41 Neigh | 1.194 | 1.194 | 1.194 | 0.0 | 11.28 Comm | 0.17837 | 0.17837 | 0.17837 | 0.0 | 1.68 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.01 Other | | 0.4886 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 246 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352680 -197.95562 -197.95562 30.706164 -57.553778 -11.1392 160.81147 -197.95562 0 352700 -197.95761 -197.95761 -0.91591197 -1.9109537 -2.7180693 1.881287 -197.95761 0 352800 -197.95783 -197.95783 1.899408 -0.64159125 2.9536637 3.3861516 -197.95783 0 352900 -197.95786 -197.95786 0.12192915 -0.18811113 -0.97904689 1.5329455 -197.95786 0 353000 -197.95787 -197.95787 -0.18715906 -0.049359051 -0.18226011 -0.32985801 -197.95787 0 353100 -197.95787 -197.95787 0.01720257 0.022060675 0.08187685 -0.052329814 -197.95787 0 353200 -197.95787 -197.95787 0.015761934 -0.00583441 0.012384829 0.040735382 -197.95787 0 353300 -197.95787 -197.95787 -0.01260113 -0.0087672946 -0.030948469 0.0019123731 -197.95787 0 353400 -197.95787 -197.95787 0.0039849292 0.0057256712 0.0024397548 0.0037893617 -197.95787 0 353500 -197.95787 -197.95787 1.3382531e-05 0.00010994696 0.00018791517 -0.00025771453 -197.95787 0 353587 -197.95787 -197.95787 3.8445314e-07 2.8825318e-06 -3.0313343e-06 1.3021619e-06 -197.95787 0 Loop time of 16.0079 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.955617978 -197.957868503 -197.957868503 Force two-norm initial, final = 0.560072 1.44587e-08 Force max component initial, final = 0.516323 9.73448e-09 Final line search alpha, max atom move = 1 9.73448e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 86.01 Neigh | 1.0954 | 1.0954 | 1.0954 | 0.0 | 6.84 Comm | 0.31652 | 0.31652 | 0.31652 | 0.0 | 1.98 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 0.01 Other | | 0.8255 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 226 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353587 -197.88595 -197.88595 38.13422 -53.097762 -2.5459694 170.04639 -197.88595 0 353600 -197.88792 -197.88792 -2.6732137 -2.7591636 -6.0030588 0.74258139 -197.88792 0 353700 -197.88836 -197.88836 6.0173615 1.3119806 7.2746247 9.4654791 -197.88836 0 353800 -197.88837 -197.88837 0.10167906 0.14078071 0.083980357 0.080276107 -197.88837 0 353900 -197.88837 -197.88837 -0.15397748 0.10769085 -0.45044036 -0.11918295 -197.88837 0 354000 -197.88837 -197.88837 0.13247826 0.20078424 0.057516877 0.13913366 -197.88837 0 354100 -197.88837 -197.88837 0.00067660935 -0.0061445321 0.0045924985 0.0035818617 -197.88837 0 354200 -197.88837 -197.88837 1.3488486e-05 2.4196275e-05 -2.671727e-05 4.2986454e-05 -197.88837 0 354276 -197.88837 -197.88837 2.5552108e-06 -4.8340694e-06 9.6540921e-06 2.8456098e-06 -197.88837 0 Loop time of 11.9355 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.885948351 -197.888373219 -197.888373219 Force two-norm initial, final = 0.583169 5.92608e-08 Force max component initial, final = 0.546089 3.10094e-08 Final line search alpha, max atom move = 1 3.10094e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 88.19 Neigh | 0.60173 | 0.60173 | 0.60173 | 0.0 | 5.04 Comm | 0.24222 | 0.24222 | 0.24222 | 0.0 | 2.03 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.01 Other | | 0.5635 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23408 ave 23408 max 23408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23408 Ave neighs/atom = 201.793 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 : 354276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354276 -197.81835 -197.81835 46.602068 -55.160014 0.78987804 194.17634 -197.81835 0 354300 -197.82051 -197.82051 4.1764468 -23.494138 4.2964341 31.727044 -197.82051 0 354400 -197.82094 -197.82094 3.4138863 2.5946814 1.5375565 6.109421 -197.82094 0 354500 -197.82096 -197.82096 2.3584101 3.6422189 1.3688109 2.0642005 -197.82096 0 354600 -197.82097 -197.82097 0.21597814 0.18254145 0.33675868 0.12863429 -197.82097 0 354700 -197.82097 -197.82097 -0.0088483761 0.083206431 -0.037284718 -0.072466841 -197.82097 0 354800 -197.82097 -197.82097 4.8865415e-05 0.0071112584 -0.006188596 -0.00077606623 -197.82097 0 354900 -197.82097 -197.82097 -0.00014697555 3.7801972e-05 -2.9934722e-05 -0.0004487939 -197.82097 0 355000 -197.82097 -197.82097 3.5595564e-07 -1.8147432e-06 2.3768948e-06 5.0571534e-07 -197.82097 0 355032 -197.82097 -197.82097 -6.2160176e-07 -5.5726362e-07 -6.49425e-07 -6.5811666e-07 -197.82097 0 Loop time of 13.4365 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.818351211 -197.820969595 -197.820969595 Force two-norm initial, final = 0.658024 2.33636e-08 Force max component initial, final = 0.623744 6.40411e-09 Final line search alpha, max atom move = 0.5 3.20205e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 84.50 Neigh | 1.0496 | 1.0496 | 1.0496 | 0.0 | 7.81 Comm | 0.30847 | 0.30847 | 0.30847 | 0.0 | 2.30 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.01 Other | | 0.7224 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 202 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355032 -197.75676 -197.75676 26.031474 -75.110989 -6.4968953 159.70231 -197.75676 0 355100 -197.75879 -197.75879 13.367618 12.981079 5.6864589 21.435316 -197.75879 0 355200 -197.75886 -197.75886 -0.23891605 -0.82384515 -0.29295843 0.40005544 -197.75886 0 355300 -197.75887 -197.75887 -0.38459972 -1.0296306 -0.93976783 0.81559928 -197.75887 0 355400 -197.75887 -197.75887 0.040367308 0.072217754 0.0038968662 0.044987305 -197.75887 0 355500 -197.75887 -197.75887 0.088858896 0.095100569 0.062473916 0.1090022 -197.75887 0 355600 -197.75887 -197.75887 0.00047841154 -0.0018967405 0.0040205122 -0.00068853701 -197.75887 0 355700 -197.75887 -197.75887 0.018444106 0.014328307 0.023994741 0.017009269 -197.75887 0 355794 -197.75887 -197.75887 6.1504733e-05 7.1076469e-05 -1.4422199e-05 0.00012785993 -197.75887 0 Loop time of 13.198 on 1 procs for 762 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.756756408 -197.75886837 -197.75886837 Force two-norm initial, final = 0.576203 2.48203e-06 Force max component initial, final = 0.513169 4.94935e-07 Final line search alpha, max atom move = 0.5 2.47467e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 87.89 Neigh | 0.68974 | 0.68974 | 0.68974 | 0.0 | 5.23 Comm | 0.21854 | 0.21854 | 0.21854 | 0.0 | 1.66 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 0.6885 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355794 -197.70314 -197.70314 25.194483 -66.075972 10.555441 131.10398 -197.70314 0 355800 -197.70411 -197.70411 -0.060874224 0.53110493 1.9489188 -2.6626464 -197.70411 0 355900 -197.70454 -197.70454 -1.4075744 -0.25217621 -2.8632111 -1.1073357 -197.70454 0 356000 -197.70457 -197.70457 0.4410956 0.49573098 0.30484417 0.52271164 -197.70457 0 356100 -197.70458 -197.70458 -0.011694813 0.043853534 0.0010867912 -0.080024765 -197.70458 0 356200 -197.70458 -197.70458 -0.10154937 -0.23831354 -0.11335541 0.047020846 -197.70458 0 356300 -197.70458 -197.70458 -0.0021764015 0.001462032 -0.0020603933 -0.0059308432 -197.70458 0 356400 -197.70458 -197.70458 -0.00033589146 -0.00053739961 -0.00025811519 -0.00021215959 -197.70458 0 356500 -197.70458 -197.70458 -6.334843e-06 -6.5501775e-06 -6.1997654e-06 -6.254586e-06 -197.70458 0 356532 -197.70458 -197.70458 -9.3844778e-08 -2.9490325e-07 1.304115e-07 -1.1704258e-07 -197.70458 0 Loop time of 12.4201 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.703135177 -197.70457542 -197.70457542 Force two-norm initial, final = 0.481314 2.57486e-09 Force max component initial, final = 0.421374 9.48238e-10 Final line search alpha, max atom move = 0.5 4.74119e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 89.18 Neigh | 0.31488 | 0.31488 | 0.31488 | 0.0 | 2.54 Comm | 0.19186 | 0.19186 | 0.19186 | 0.0 | 1.54 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.062687 | 0.062687 | 0.062687 | 0.0 | 0.50 Other | | 0.7747 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 356532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356532 -197.65814 -197.65814 9.1395887 -65.392528 -7.9453452 100.75664 -197.65814 0 356600 -197.65906 -197.65906 -4.6025844 -1.4417715 -4.601778 -7.7642038 -197.65906 0 356700 -197.65909 -197.65909 3.2739616 3.4336559 3.5582519 2.829977 -197.65909 0 356800 -197.65909 -197.65909 -0.085454809 0.19440779 -0.18705965 -0.26371256 -197.65909 0 356900 -197.65909 -197.65909 -0.078879339 -0.19260856 0.040964009 -0.084993466 -197.65909 0 357000 -197.65909 -197.65909 0.018967672 -0.0077322421 0.029004743 0.035630514 -197.65909 0 357100 -197.65909 -197.65909 0.01039705 -0.0001247876 0.015004554 0.016311385 -197.65909 0 357200 -197.65909 -197.65909 0.003831645 0.0036177189 0.0026433744 0.0052338417 -197.65909 0 357300 -197.65909 -197.65909 -5.417612e-05 -6.0733315e-05 -4.993757e-05 -5.1857474e-05 -197.65909 0 357400 -197.65909 -197.65909 1.1245845e-09 -4.190601e-09 9.143214e-09 -1.5788594e-09 -197.65909 0 357500 -197.65909 -197.65909 2.538407e-09 1.3672641e-09 2.168356e-09 4.0796008e-09 -197.65909 0 357525 -197.65909 -197.65909 -6.6275947e-09 5.4786129e-09 -1.401502e-08 -1.1346378e-08 -197.65909 0 Loop time of 16.853 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 = -197.658138383 -197.6590904 -197.6590904 Force two-norm initial, final = 0.393591 6.0676e-11 Force max component initial, final = 0.323898 4.50582e-11 Final line search alpha, max atom move = 1 4.50582e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.965 | 14.965 | 14.965 | 0.0 | 88.79 Neigh | 0.68453 | 0.68453 | 0.68453 | 0.0 | 4.06 Comm | 0.31409 | 0.31409 | 0.31409 | 0.0 | 1.86 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.01 Other | | 0.8873 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 130 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 : 357525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357525 -197.62373 -197.62373 10.133215 -42.962131 -7.6151431 80.97692 -197.62373 0 357600 -197.62431 -197.62431 7.4288081 5.5720835 3.3062514 13.408089 -197.62431 0 357700 -197.62432 -197.62432 -0.027806894 -0.067309927 -0.20892483 0.19281407 -197.62432 0 357800 -197.62433 -197.62433 -0.013639305 -0.0037744147 -0.010599837 -0.026543665 -197.62433 0 357900 -197.62433 -197.62433 -0.0010099632 0.061902537 -0.046667027 -0.0182654 -197.62433 0 358000 -197.62433 -197.62433 1.8364398e-06 -1.2607414e-06 1.0892285e-05 -4.1222246e-06 -197.62433 0 358100 -197.62433 -197.62433 3.7465207e-07 6.1607836e-07 9.4225744e-08 4.1365209e-07 -197.62433 0 358145 -197.62433 -197.62433 1.8455778e-09 6.8722017e-08 -9.0251213e-08 2.7065929e-08 -197.62433 0 Loop time of 10.5255 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623727103 -197.624325199 -197.624325199 Force two-norm initial, final = 0.30096 3.79615e-10 Force max component initial, final = 0.260356 2.90195e-10 Final line search alpha, max atom move = 1 2.90195e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3383 | 9.3383 | 9.3383 | 0.0 | 88.72 Neigh | 0.30814 | 0.30814 | 0.30814 | 0.0 | 2.93 Comm | 0.17885 | 0.17885 | 0.17885 | 0.0 | 1.70 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 0.6985 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 358145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358145 -197.60107 -197.60107 1.4689636 -38.245209 -8.1061845 50.758285 -197.60107 0 358200 -197.60133 -197.60133 -1.1614915 -1.3471545 -1.2705147 -0.86680528 -197.60133 0 358300 -197.60134 -197.60134 0.32837675 0.42623846 0.1758597 0.38303209 -197.60134 0 358400 -197.60134 -197.60134 -0.04003591 -0.042434203 -0.095368592 0.017695066 -197.60134 0 358500 -197.60134 -197.60134 0.11866203 0.12960565 0.11303659 0.11334385 -197.60134 0 358600 -197.60134 -197.60134 0.058838186 0.078053016 0.061965035 0.036496507 -197.60134 0 358700 -197.60134 -197.60134 0.0021389132 0.007325272 -0.0053066917 0.0043981594 -197.60134 0 358800 -197.60134 -197.60134 0.0038208229 0.0010502595 0.004895697 0.0055165122 -197.60134 0 358900 -197.60134 -197.60134 7.635795e-06 0.00041086779 -0.00052929254 0.00014133213 -197.60134 0 359000 -197.60134 -197.60134 2.3180821e-06 1.3476667e-05 9.8772978e-06 -1.6399719e-05 -197.60134 0 359077 -197.60134 -197.60134 2.1179781e-07 -5.0263356e-07 1.3528523e-07 1.0027418e-06 -197.60134 0 Loop time of 15.4956 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.601072297 -197.601341518 -197.601341518 Force two-norm initial, final = 0.209231 3.64387e-09 Force max component initial, final = 0.163219 3.22419e-09 Final line search alpha, max atom move = 1 3.22419e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 91.71 Neigh | 0.23204 | 0.23204 | 0.23204 | 0.0 | 1.50 Comm | 0.19226 | 0.19226 | 0.19226 | 0.0 | 1.24 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.01 Other | | 0.8578 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 359077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359077 -197.59041 -197.59041 7.8037376 -13.184336 0.73166562 35.863883 -197.59041 0 359100 -197.59048 -197.59048 0.6292777 0.52014803 1.2992487 0.068436374 -197.59048 0 359200 -197.59049 -197.59049 0.029802588 -0.14480163 0.41635483 -0.18214543 -197.59049 0 359300 -197.59049 -197.59049 -0.027432008 -0.12269006 -0.028458591 0.068852628 -197.59049 0 359339 -197.59049 -197.59049 -0.0097895361 -0.013429156 -0.024569883 0.00863043 -197.59049 0 Loop time of 4.44115 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.590406622 -197.590487894 -197.590487894 Force two-norm initial, final = 0.124379 9.51093e-05 Force max component initial, final = 0.115332 7.90158e-05 Final line search alpha, max atom move = 1 7.90158e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9896 | 3.9896 | 3.9896 | 0.0 | 89.83 Neigh | 0.065063 | 0.065063 | 0.065063 | 0.0 | 1.47 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 2.54 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.01 Other | | 0.2729 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 359339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359339 -197.59212 -197.59212 10.922198 7.438612 6.3603405 18.967643 -197.59212 0 359400 -197.59213 -197.59213 0.64877116 0.69850479 -0.066823551 1.3146322 -197.59213 0 359500 -197.59213 -197.59213 -0.077434278 -0.34362056 -0.097657807 0.20897554 -197.59213 0 359600 -197.59214 -197.59214 0.20249762 0.20117109 0.24590033 0.16042144 -197.59214 0 359700 -197.59214 -197.59214 -0.000529035 -0.0052704092 -0.00077758581 0.00446089 -197.59214 0 359800 -197.59214 -197.59214 0.00029934794 -8.1792909e-05 0.00064718187 0.00033265487 -197.59214 0 359900 -197.59214 -197.59214 4.7204692e-07 7.6436932e-06 -8.1594443e-06 1.9318919e-06 -197.59214 0 360000 -197.59214 -197.59214 2.3702982e-08 -3.7942238e-08 7.190521e-07 -6.1000091e-07 -197.59214 0 360100 -197.59214 -197.59214 -2.1623039e-08 -3.3029231e-08 -1.7966764e-08 -1.3873121e-08 -197.59214 0 360126 -197.59214 -197.59214 -3.2747798e-09 1.4991098e-08 -2.8364663e-08 3.5492263e-09 -197.59214 0 Loop time of 12.8975 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.592121567 -197.592135279 -197.592135279 Force two-norm initial, final = 0.0688271 1.05455e-10 Force max component initial, final = 0.0610001 9.12265e-11 Final line search alpha, max atom move = 1 9.12265e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.937 | 11.937 | 11.937 | 0.0 | 92.55 Neigh | 0.031769 | 0.031769 | 0.031769 | 0.0 | 0.25 Comm | 0.28808 | 0.28808 | 0.28808 | 0.0 | 2.23 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 0.01 Other | | 0.639 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 360126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360126 -197.60608 -197.60608 5.1404034 27.505416 5.641004 -17.72521 -197.60608 0 360200 -197.60615 -197.60615 -0.084441558 0.010492272 0.15361985 -0.41743679 -197.60615 0 360300 -197.60615 -197.60615 -0.006900248 -0.029014853 -0.13867619 0.1469903 -197.60615 0 360400 -197.60615 -197.60615 0.23617636 0.44842663 0.27454808 -0.014445626 -197.60615 0 360500 -197.60615 -197.60615 0.052358116 0.37382699 -0.47586042 0.25910777 -197.60615 0 360600 -197.60615 -197.60615 -0.26141137 -0.31373653 -0.15350156 -0.31699601 -197.60615 0 360700 -197.60615 -197.60615 0.023511109 0.035053023 0.0017339212 0.033746383 -197.60615 0 360800 -197.60615 -197.60615 -0.012452898 -0.084023247 0.0352791 0.011385452 -197.60615 0 360900 -197.60615 -197.60615 -0.00020909039 -0.00029577999 0.00011523053 -0.00044672172 -197.60615 0 361000 -197.60615 -197.60615 2.391771e-06 6.02909e-06 -1.7685119e-06 2.9147348e-06 -197.60615 0 361100 -197.60615 -197.60615 2.3806981e-08 6.2645022e-08 4.4675515e-08 -3.5899595e-08 -197.60615 0 361200 -197.60615 -197.60615 1.7108706e-09 -1.726018e-10 6.6274676e-09 -1.3222539e-09 -197.60615 0 361262 -197.60615 -197.60615 4.9890411e-09 8.7274384e-10 5.4778207e-09 8.6165587e-09 -197.60615 0 Loop time of 18.7203 on 1 procs for 1136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.606079837 -197.606153308 -197.606153308 Force two-norm initial, final = 0.108652 3.32104e-11 Force max component initial, final = 0.0884638 2.77148e-11 Final line search alpha, max atom move = 1 2.77148e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.137 | 17.137 | 17.137 | 0.0 | 91.54 Neigh | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.68 Comm | 0.33161 | 0.33161 | 0.33161 | 0.0 | 1.77 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.022783 | 0.022783 | 0.022783 | 0.0 | 0.12 Other | | 1.101 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 361262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361262 -197.63188 -197.63188 -6.4036057 28.832582 -0.61172699 -47.431672 -197.63188 0 361300 -197.63213 -197.63213 2.8036286 0.49172974 0.24628413 7.6728718 -197.63213 0 361400 -197.63214 -197.63214 -0.4160482 -1.3956076 -0.99623056 1.1436935 -197.63214 0 361500 -197.63214 -197.63214 0.1931082 0.40899531 0.33110692 -0.16077763 -197.63214 0 361600 -197.63215 -197.63215 0.0071382922 -0.031098742 -0.046860529 0.099374147 -197.63215 0 361700 -197.63215 -197.63215 0.033090151 -0.027032668 0.033551426 0.092751696 -197.63215 0 361800 -197.63215 -197.63215 0.023517505 0.013804933 0.037180739 0.019566842 -197.63215 0 361900 -197.63215 -197.63215 0.0082615274 0.012239807 -0.0072776047 0.01982238 -197.63215 0 362000 -197.63215 -197.63215 -0.002059095 -0.0063483065 0.012639975 -0.012468954 -197.63215 0 362100 -197.63215 -197.63215 -3.3878609e-05 8.8966673e-05 6.99294e-05 -0.0002605319 -197.63215 0 362200 -197.63215 -197.63215 1.3722193e-06 2.8973083e-07 3.100658e-06 7.2626903e-07 -197.63215 0 362300 -197.63215 -197.63215 8.5223416e-09 -3.605821e-08 8.7081406e-08 -2.545617e-08 -197.63215 0 362400 -197.63215 -197.63215 2.6784093e-09 -3.1615621e-09 8.7196011e-09 2.4771887e-09 -197.63215 0 362438 -197.63215 -197.63215 -2.2387259e-10 -1.7888982e-09 1.2802321e-09 -1.6295172e-10 -197.63215 0 Loop time of 19.2028 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.63187999 -197.632146844 -197.632146844 Force two-norm initial, final = 0.182522 8.11116e-12 Force max component initial, final = 0.152554 5.75277e-12 Final line search alpha, max atom move = 1 5.75277e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.425 | 17.425 | 17.425 | 0.0 | 90.74 Neigh | 0.16622 | 0.16622 | 0.16622 | 0.0 | 0.87 Comm | 0.56511 | 0.56511 | 0.56511 | 0.0 | 2.94 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.11 Modify | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.12 Other | | 1.003 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 39 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 : 362438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362438 -197.66772 -197.66772 -16.591744 38.485347 -0.28522363 -87.975356 -197.66772 0 362500 -197.6683 -197.6683 2.1858113 1.1549687 -0.022289458 5.4247547 -197.6683 0 362600 -197.66833 -197.66833 2.0036572 1.8461629 1.4208526 2.7439562 -197.66833 0 362700 -197.66834 -197.66834 0.056961067 -0.0085019629 0.033573531 0.14581163 -197.66834 0 362800 -197.66834 -197.66834 0.0024139755 0.021980862 0.0021657552 -0.016904691 -197.66834 0 362900 -197.66834 -197.66834 -0.0034832322 -0.014094237 -0.037171879 0.040816419 -197.66834 0 363000 -197.66834 -197.66834 -0.00061683387 -0.00067921712 -0.0004550213 -0.00071626319 -197.66834 0 363100 -197.66834 -197.66834 -8.857344e-06 -2.734752e-06 5.2930173e-06 -2.9130297e-05 -197.66834 0 363113 -197.66834 -197.66834 2.2457801e-05 -1.2351334e-05 4.4916534e-05 3.4808204e-05 -197.66834 0 Loop time of 12.1394 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 = -197.667715727 -197.668341409 -197.668341409 Force two-norm initial, final = 0.313887 1.90951e-07 Force max component initial, final = 0.282938 1.44444e-07 Final line search alpha, max atom move = 1 1.44444e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.177 | 10.177 | 10.177 | 0.0 | 83.83 Neigh | 0.91529 | 0.91529 | 0.91529 | 0.0 | 7.54 Comm | 0.32474 | 0.32474 | 0.32474 | 0.0 | 2.68 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.7209 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 216 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363113 -197.71279 -197.71279 -20.269109 49.517562 0.47358871 -110.79848 -197.71279 0 363200 -197.7138 -197.7138 3.8722128 7.5137824 3.5317299 0.57112598 -197.7138 0 363300 -197.71381 -197.71381 0.093292739 -0.27027709 0.27881872 0.27133659 -197.71381 0 363400 -197.71381 -197.71381 0.046784254 0.047288221 -0.051368872 0.14443341 -197.71381 0 363500 -197.71381 -197.71381 0.025561751 -0.35978282 0.1338824 0.30258567 -197.71381 0 363600 -197.71381 -197.71381 -0.0010346459 0.0052757306 -0.013896503 0.0055168351 -197.71381 0 363665 -197.71381 -197.71381 0.00047068252 -0.0030331668 -0.0006743136 0.005119528 -197.71381 0 Loop time of 9.68108 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.712791712 -197.713810232 -197.713810232 Force two-norm initial, final = 0.396734 3.54296e-05 Force max component initial, final = 0.356292 1.64645e-05 Final line search alpha, max atom move = 1 1.64645e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1972 | 8.1972 | 8.1972 | 0.0 | 84.67 Neigh | 0.49216 | 0.49216 | 0.49216 | 0.0 | 5.08 Comm | 0.39431 | 0.39431 | 0.39431 | 0.0 | 4.07 Output | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.21 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.01 Other | | 0.5757 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 125 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 : 363665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363665 -197.76611 -197.76611 -32.595553 56.39691 -8.778109 -145.40546 -197.76611 0 363700 -197.76748 -197.76748 -0.14872997 3.7550574 2.026312 -6.2275594 -197.76748 0 363800 -197.76774 -197.76774 5.5818181 -0.93979393 3.9316881 13.75356 -197.76774 0 363900 -197.76776 -197.76776 -0.081599594 -0.084506066 -0.11979103 -0.04050169 -197.76776 0 364000 -197.76777 -197.76777 -0.22095672 -0.080372921 -0.25501521 -0.32748202 -197.76777 0 364100 -197.76777 -197.76777 -0.0032006168 -0.0031459049 -0.001598738 -0.0048572074 -197.76777 0 364200 -197.76777 -197.76777 0.0002331377 0.00029835679 0.00039929893 1.7573607e-06 -197.76777 0 364300 -197.76777 -197.76777 -7.2450421e-06 -6.8666633e-05 -4.2235637e-05 8.9167144e-05 -197.76777 0 364344 -197.76777 -197.76777 -4.0358979e-06 -6.8321963e-06 -4.7526343e-06 -5.2286313e-07 -197.76777 0 Loop time of 12.1001 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 = -197.766113701 -197.767765715 -197.767765715 Force two-norm initial, final = 0.50966 4.23798e-08 Force max component initial, final = 0.4675 2.19558e-08 Final line search alpha, max atom move = 1 2.19558e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 84.34 Neigh | 0.92928 | 0.92928 | 0.92928 | 0.0 | 7.68 Comm | 0.36812 | 0.36812 | 0.36812 | 0.0 | 3.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.01 Other | | 0.5958 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 186 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364344 -197.827 -197.827 -41.673341 56.584818 -1.5385851 -180.06626 -197.827 0 364400 -197.82918 -197.82918 7.4845721 1.3586927 12.945358 8.1496654 -197.82918 0 364500 -197.82936 -197.82936 1.1428813 1.2364548 1.9606909 0.23149823 -197.82936 0 364600 -197.82937 -197.82937 -0.47413987 -0.87757058 -0.57501681 0.030167788 -197.82937 0 364700 -197.82937 -197.82937 -0.082733481 -0.43402582 -0.11132822 0.2971536 -197.82937 0 364800 -197.82937 -197.82937 -0.00046175378 -0.00041440908 0.0014692674 -0.0024401197 -197.82937 0 364809 -197.82937 -197.82937 0.00051674414 0.00092398415 0.0011962067 -0.00056995848 -197.82937 0 Loop time of 8.65033 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.827000869 -197.829371695 -197.829371695 Force two-norm initial, final = 0.614713 5.3988e-06 Force max component initial, final = 0.578786 3.84391e-06 Final line search alpha, max atom move = 1 3.84391e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9948 | 6.9948 | 6.9948 | 0.0 | 80.86 Neigh | 0.88894 | 0.88894 | 0.88894 | 0.0 | 10.28 Comm | 0.32106 | 0.32106 | 0.32106 | 0.0 | 3.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.4445 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 192 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364809 -197.89356 -197.89356 -34.734154 57.857869 0.13563777 -162.19597 -197.89356 0 364900 -197.89584 -197.89584 -1.3302358 -0.36621754 1.7949152 -5.4194049 -197.89584 0 365000 -197.8959 -197.8959 2.2514075 0.054598748 0.92244049 5.7771833 -197.8959 0 365100 -197.89592 -197.89592 0.25949238 0.70535227 0.91106887 -0.83794398 -197.89592 0 365200 -197.89592 -197.89592 0.494633 -0.028404346 0.47582454 1.0364788 -197.89592 0 365300 -197.89593 -197.89593 0.32912214 0.21686787 0.28694743 0.48355114 -197.89593 0 365400 -197.89593 -197.89593 -0.39583786 -0.43137535 -0.37265941 -0.38347882 -197.89593 0 365500 -197.89593 -197.89593 0.10054518 0.049650322 0.085811044 0.16617418 -197.89593 0 365600 -197.89593 -197.89593 0.0016952921 -0.0072096037 0.0090590936 0.0032363864 -197.89593 0 365700 -197.89593 -197.89593 1.875853e-05 -1.405175e-05 2.4244024e-05 4.6083316e-05 -197.89593 0 365800 -197.89593 -197.89593 9.8294964e-09 -2.8982885e-08 6.0870801e-08 -2.3994268e-09 -197.89593 0 365900 -197.89593 -197.89593 -6.1831946e-09 1.8130904e-08 2.9867015e-08 -6.6547503e-08 -197.89593 0 365998 -197.89593 -197.89593 -1.4252107e-10 7.4707631e-11 1.8903579e-10 -6.9130663e-10 -197.89593 0 Loop time of 21.2525 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.893560703 -197.89592713 -197.89592713 Force two-norm initial, final = 0.562858 4.2228e-12 Force max component initial, final = 0.521166 2.22167e-12 Final line search alpha, max atom move = 1 2.22167e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.743 | 17.743 | 17.743 | 0.0 | 83.49 Neigh | 1.8268 | 1.8268 | 1.8268 | 0.0 | 8.60 Comm | 0.55619 | 0.55619 | 0.55619 | 0.0 | 2.62 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.01 Other | | 1.123 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23401 ave 23401 max 23401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23401 Ave neighs/atom = 201.733 Neighbor list builds = 372 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365998 -197.96202 -197.96202 -35.452974 50.163889 3.366501 -159.88931 -197.96202 0 366000 -197.96218 -197.96218 -15.871322 -22.871294 -21.952882 -2.7897907 -197.96218 0 366100 -197.96425 -197.96425 4.1790916 4.021413 3.2822841 5.2335778 -197.96425 0 366200 -197.96431 -197.96431 -0.78078773 0.43322748 -0.46360429 -2.3119864 -197.96431 0 366300 -197.96431 -197.96431 -0.13679423 -0.20958676 -0.093926694 -0.10686924 -197.96431 0 366400 -197.96431 -197.96431 -0.062073231 -0.089603024 0.12185503 -0.2184717 -197.96431 0 366500 -197.96431 -197.96431 0.051245527 0.040689652 0.059537321 0.05350961 -197.96431 0 366600 -197.96431 -197.96431 -0.00027229153 -0.00053320737 -0.00040517859 0.00012151137 -197.96431 0 366700 -197.96431 -197.96431 0.00010623693 6.5269486e-05 2.5872741e-05 0.00022756856 -197.96431 0 366800 -197.96431 -197.96431 -1.8993483e-08 -2.2912225e-08 -2.3774481e-08 -1.0293743e-08 -197.96431 0 366865 -197.96431 -197.96431 1.5474578e-09 -1.3058548e-08 3.1552167e-10 1.73854e-08 -197.96431 0 Loop time of 15.3835 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.962015469 -197.964314973 -197.964314973 Force two-norm initial, final = 0.548591 8.11425e-11 Force max component initial, final = 0.513592 5.58547e-11 Final line search alpha, max atom move = 1 5.58547e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.224 | 13.224 | 13.224 | 0.0 | 85.96 Neigh | 1.112 | 1.112 | 1.112 | 0.0 | 7.23 Comm | 0.21403 | 0.21403 | 0.21403 | 0.0 | 1.39 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 0.8318 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 252 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366865 -198.02837 -198.02837 -37.374768 50.564813 10.220889 -172.91001 -198.02837 0 366900 -198.03058 -198.03058 -1.6789657 -6.2440536 -1.2351785 2.4423351 -198.03058 0 367000 -198.03074 -198.03074 0.12806208 0.4764128 -0.0043840605 -0.087842512 -198.03074 0 367100 -198.03074 -198.03074 0.027259218 -0.19961296 0.37972448 -0.098333872 -198.03074 0 367200 -198.03074 -198.03074 -0.24620633 0.22107336 -0.64433077 -0.31536158 -198.03074 0 367300 -198.03074 -198.03074 0.0036989526 -0.03219074 0.092275494 -0.048987896 -198.03074 0 367400 -198.03074 -198.03074 0.00010568709 -0.0018306381 0.0019793485 0.00016835087 -198.03074 0 367500 -198.03074 -198.03074 -0.0017115629 -0.0054885874 -0.00063249102 0.0009863896 -198.03074 0 367600 -198.03074 -198.03074 5.8319229e-06 8.4336976e-06 6.9687395e-06 2.0933317e-06 -198.03074 0 367637 -198.03074 -198.03074 3.2478878e-08 1.0309835e-07 -2.3769597e-08 1.8107876e-08 -198.03074 0 Loop time of 13.0491 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.028366938 -198.030744455 -198.030744455 Force two-norm initial, final = 0.588397 2.24335e-08 Force max component initial, final = 0.555274 4.83417e-09 Final line search alpha, max atom move = 0.5 2.41708e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.477 | 11.477 | 11.477 | 0.0 | 87.96 Neigh | 0.50219 | 0.50219 | 0.50219 | 0.0 | 3.85 Comm | 0.2114 | 0.2114 | 0.2114 | 0.0 | 1.62 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.8564 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 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 : 367637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367637 -198.0889 -198.0889 -28.499228 46.012374 19.678987 -151.18905 -198.0889 0 367700 -198.09072 -198.09072 1.8881457 -0.62248147 2.063284 4.2236345 -198.09072 0 367800 -198.09081 -198.09081 -0.27778308 0.93233981 -0.48683904 -1.27885 -198.09081 0 367900 -198.09081 -198.09081 -0.64388508 -0.75519977 -2.2551087 1.0786532 -198.09081 0 368000 -198.09081 -198.09081 0.060803486 -0.038611467 0.20200008 0.01902184 -198.09081 0 368100 -198.09081 -198.09081 0.0026700731 -0.0070916132 0.0084017375 0.0067000951 -198.09081 0 368200 -198.09081 -198.09081 0.00027418623 0.0089058459 0.0019389005 -0.010022188 -198.09081 0 368300 -198.09081 -198.09081 0.0012035722 0.00047092232 0.001902215 0.0012375793 -198.09081 0 368400 -198.09081 -198.09081 -6.4461576e-07 -4.5336141e-07 -8.3584199e-07 -6.4464387e-07 -198.09081 0 368472 -198.09081 -198.09081 2.1406795e-08 1.1741015e-08 2.210514e-08 3.037423e-08 -198.09081 0 Loop time of 14.3805 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.088897544 -198.090814329 -198.090814329 Force two-norm initial, final = 0.519462 1.29969e-10 Force max component initial, final = 0.485394 9.75405e-11 Final line search alpha, max atom move = 1 9.75405e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.688 | 12.688 | 12.688 | 0.0 | 88.23 Neigh | 0.72532 | 0.72532 | 0.72532 | 0.0 | 5.04 Comm | 0.26262 | 0.26262 | 0.26262 | 0.0 | 1.83 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.01 Other | | 0.7028 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 153 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368472 -198.13932 -198.13932 -15.137595 33.564524 27.179154 -106.15646 -198.13932 0 368500 -198.1403 -198.1403 -0.78363489 -1.4944217 -3.3777267 2.5212437 -198.1403 0 368600 -198.14045 -198.14045 -2.2527031 0.99095926 -4.9686051 -2.7804635 -198.14045 0 368700 -198.14046 -198.14046 -0.051324844 0.31171122 -0.0023435694 -0.46334218 -198.14046 0 368800 -198.14046 -198.14046 0.0007649177 0.010346966 -0.0038516689 -0.0042005437 -198.14046 0 368900 -198.14046 -198.14046 0.0031693592 0.0022088262 0.004502702 0.0027965493 -198.14046 0 369000 -198.14046 -198.14046 3.8582912e-06 4.5281677e-06 3.4116781e-06 3.6350277e-06 -198.14046 0 369100 -198.14046 -198.14046 2.6887241e-09 1.009122e-07 -7.0155388e-08 -2.2690635e-08 -198.14046 0 369200 -198.14046 -198.14046 -1.4253609e-08 -1.1755051e-08 -1.2070446e-08 -1.8935331e-08 -198.14046 0 369300 -198.14046 -198.14046 -2.0426297e-09 -5.3957722e-09 -3.6768039e-09 2.944687e-09 -198.14046 0 369309 -198.14046 -198.14046 -3.7128889e-10 7.6855248e-10 -1.8436229e-10 -1.6980569e-09 -198.14046 0 Loop time of 14.2337 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 = -198.139319175 -198.140456052 -198.140456052 Force two-norm initial, final = 0.375314 6.60823e-12 Force max component initial, final = 0.340749 5.45172e-12 Final line search alpha, max atom move = 1 5.45172e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 89.27 Neigh | 0.53673 | 0.53673 | 0.53673 | 0.0 | 3.77 Comm | 0.264 | 0.264 | 0.264 | 0.0 | 1.85 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 0.7245 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 Neighbor list builds = 104 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 : 369309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369309 -198.17546 -198.17546 -18.218719 6.563396 24.921473 -86.141027 -198.17546 0 369400 -198.17608 -198.17608 -2.7721537 -1.240804 -1.6475733 -5.4280839 -198.17608 0 369500 -198.17611 -198.17611 1.9261703 -1.2360118 0.44222832 6.5722944 -198.17611 0 369600 -198.17613 -198.17613 3.3796781 4.6086342 5.5285613 0.0018386352 -198.17613 0 369700 -198.17613 -198.17613 -0.17578703 -0.03625673 -0.21200176 -0.2791026 -198.17613 0 369800 -198.17613 -198.17613 -0.25107387 -0.25979373 -0.19956971 -0.29385818 -198.17613 0 369900 -198.17613 -198.17613 0.0050744176 0.029610532 0.061869434 -0.076256714 -198.17613 0 370000 -198.17613 -198.17613 0.034577089 0.032600571 0.035254806 0.035875888 -198.17613 0 370100 -198.17613 -198.17613 0.0049632859 0.0058648745 0.011250231 -0.0022252475 -198.17613 0 370166 -198.17613 -198.17613 -0.00019389015 0.001167597 -9.0160617e-05 -0.0016591069 -198.17613 0 Loop time of 15.9544 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175456845 -198.176130757 -198.176130757 Force two-norm initial, final = 0.293795 1.23065e-05 Force max component initial, final = 0.276472 5.32569e-06 Final line search alpha, max atom move = 1 5.32569e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 80.78 Neigh | 1.734 | 1.734 | 1.734 | 0.0 | 10.87 Comm | 0.40107 | 0.40107 | 0.40107 | 0.0 | 2.51 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.01 Other | | 0.9289 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 376 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370166 -198.19571 -198.19571 -17.66114 -20.514622 23.86921 -56.33801 -198.19571 0 370200 -198.19594 -198.19594 0.17617866 1.0086517 1.6465773 -2.126693 -198.19594 0 370300 -198.19597 -198.19597 0.24172206 0.66661346 0.75825461 -0.6997019 -198.19597 0 370400 -198.19598 -198.19598 -0.020108958 0.0061148705 -0.058067618 -0.0083741266 -198.19598 0 370500 -198.19598 -198.19598 -0.092685611 -0.44951556 0.078251831 0.093206897 -198.19598 0 370600 -198.19598 -198.19598 -0.0032982577 -0.003587718 -0.0032382907 -0.0030687643 -198.19598 0 370611 -198.19598 -198.19598 0.00132718 0.002086077 0.00090236041 0.00099310266 -198.19598 0 Loop time of 8.01256 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195714258 -198.195976271 -198.195976271 Force two-norm initial, final = 0.209591 2.02157e-05 Force max component initial, final = 0.180797 6.69419e-06 Final line search alpha, max atom move = 1 6.69419e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7696 | 6.7696 | 6.7696 | 0.0 | 84.49 Neigh | 0.5666 | 0.5666 | 0.5666 | 0.0 | 7.07 Comm | 0.14556 | 0.14556 | 0.14556 | 0.0 | 1.82 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.5297 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370611 -198.1996 -198.1996 -13.980312 -52.920792 26.386451 -15.406595 -198.1996 0 370700 -198.19966 -198.19966 0.65184565 0.52823854 0.94812074 0.47917767 -198.19966 0 370800 -198.19966 -198.19966 0.12059109 0.094579542 -0.015953952 0.28314768 -198.19966 0 370900 -198.19966 -198.19966 -0.40247426 -0.9171112 -0.57306099 0.28274942 -198.19966 0 371000 -198.19966 -198.19966 0.054853209 0.068890779 -0.087463034 0.18313188 -198.19966 0 371100 -198.19966 -198.19966 -0.0057764118 0.0040404018 -0.0067043239 -0.014665313 -198.19966 0 371200 -198.19966 -198.19966 7.9263208e-05 3.2647836e-06 6.9973196e-05 0.00016455164 -198.19966 0 371300 -198.19966 -198.19966 -0.00014629809 -9.9069985e-05 -0.0001907496 -0.0001490747 -198.19966 0 371361 -198.19966 -198.19966 2.5968282e-06 -4.0752366e-05 -4.4596944e-05 9.3139794e-05 -198.19966 0 Loop time of 12.4458 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.199604021 -198.199661146 -198.199661146 Force two-norm initial, final = 0.196375 3.57695e-07 Force max component initial, final = 0.169812 2.9885e-07 Final line search alpha, max atom move = 1 2.9885e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.158 | 11.158 | 11.158 | 0.0 | 89.65 Neigh | 0.2676 | 0.2676 | 0.2676 | 0.0 | 2.15 Comm | 0.25147 | 0.25147 | 0.25147 | 0.0 | 2.02 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.01 Other | | 0.7665 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 371361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371361 -198.1879 -198.1879 -1.2943787 -55.856495 26.288627 25.684732 -198.1879 0 371400 -198.18799 -198.18799 -1.2235293 -1.9836139 -2.8086827 1.1217088 -198.18799 0 371500 -198.188 -198.188 -0.01098346 0.41095184 -0.039520596 -0.40438163 -198.188 0 371600 -198.188 -198.188 -0.21782684 -0.034097158 -0.31585591 -0.30352746 -198.188 0 371700 -198.188 -198.188 0.072755403 0.074547639 0.058829066 0.084889503 -198.188 0 371800 -198.188 -198.188 0.0068893344 -0.01325637 -0.024077631 0.058002004 -198.188 0 371900 -198.188 -198.188 0.0065633318 -0.0078616975 -0.0085020897 0.036053783 -198.188 0 372000 -198.188 -198.188 0.01467717 0.0086403494 0.012689689 0.022701473 -198.188 0 372100 -198.188 -198.188 -0.023755825 -0.011222961 -0.042104286 -0.017940228 -198.188 0 372200 -198.188 -198.188 -0.01031987 0.0035185817 -0.010419031 -0.024059161 -198.188 0 372300 -198.188 -198.188 -0.014987688 -0.0059856442 -0.028357159 -0.01062026 -198.188 0 372400 -198.188 -198.188 -0.0076141333 0.0026217312 -0.013425068 -0.012039063 -198.188 0 372500 -198.188 -198.188 -0.00079913663 -0.00017632909 -0.0014063693 -0.00081471151 -198.188 0 372600 -198.188 -198.188 9.0199667e-05 9.5432772e-05 7.419854e-05 0.00010096769 -198.188 0 372700 -198.188 -198.188 1.4054308e-09 3.2305505e-07 -3.8591207e-07 6.7073315e-08 -198.188 0 372800 -198.188 -198.188 7.5605668e-09 1.5570716e-08 1.1158466e-08 -4.0474807e-09 -198.188 0 372858 -198.188 -198.188 -1.4834962e-10 1.4276182e-09 -1.6059435e-09 -2.6672356e-10 -198.188 0 Loop time of 24.6044 on 1 procs for 1497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187895765 -198.187998008 -198.187998008 Force two-norm initial, final = 0.215381 1.2107e-11 Force max component initial, final = 0.179217 5.15192e-12 Final line search alpha, max atom move = 1 5.15192e-12 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.767 | 22.767 | 22.767 | 0.0 | 92.53 Neigh | 0.14577 | 0.14577 | 0.14577 | 0.0 | 0.59 Comm | 0.29537 | 0.29537 | 0.29537 | 0.0 | 1.20 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.00 Modify | 0.003361 | 0.003361 | 0.003361 | 0.0 | 0.01 Other | | 1.392 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 372858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372858 -198.16311 -198.16311 10.624223 -68.919893 44.428359 56.364204 -198.16311 0 372900 -198.16344 -198.16344 -3.1553437 -5.6205779 -2.221779 -1.6236742 -198.16344 0 373000 -198.16346 -198.16346 -0.20020985 -0.15450451 -0.16333916 -0.28278587 -198.16346 0 373100 -198.16346 -198.16346 -0.16787069 0.23900216 -0.66444098 -0.078173246 -198.16346 0 373200 -198.16346 -198.16346 -0.0020411761 -0.0026207176 -0.0041621038 0.0006592931 -198.16346 0 373271 -198.16346 -198.16346 2.3932526e-06 -6.1023223e-05 -4.0558283e-05 0.00010876126 -198.16346 0 Loop time of 7.19576 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.16310631 -198.163463748 -198.163463748 Force two-norm initial, final = 0.321624 1.54477e-06 Force max component initial, final = 0.22113 4.37837e-07 Final line search alpha, max atom move = 0.5 2.18918e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4567 | 6.4567 | 6.4567 | 0.0 | 89.73 Neigh | 0.29251 | 0.29251 | 0.29251 | 0.0 | 4.07 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 2.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.01 Other | | 0.3014 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 373271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373271 -198.13333 -198.13333 19.41111 -1.1725574 -9.811446 69.217333 -198.13333 0 373300 -198.13373 -198.13373 -0.065166486 -0.71535219 0.22880058 0.29105216 -198.13373 0 373400 -198.13377 -198.13377 0.47876409 0.10248841 0.39002265 0.94378121 -198.13377 0 373500 -198.13377 -198.13377 0.0010925981 0.00040635371 0.014863357 -0.011991916 -198.13377 0 373600 -198.13377 -198.13377 3.9629178e-06 -0.00063931438 -0.00039426517 0.0010454683 -198.13377 0 373700 -198.13377 -198.13377 -1.0207844e-06 -4.6100042e-06 5.429396e-06 -3.8817452e-06 -198.13377 0 373800 -198.13377 -198.13377 -7.3516839e-08 9.6080199e-08 -2.0024194e-07 -1.1638878e-07 -198.13377 0 373850 -198.13377 -198.13377 4.738711e-10 -2.5634914e-08 2.3928952e-08 3.1275751e-09 -198.13377 0 Loop time of 9.83995 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.133331796 -198.133772191 -198.133772191 Force two-norm initial, final = 0.229149 3.22153e-10 Force max component initial, final = 0.222099 8.22671e-11 Final line search alpha, max atom move = 1 8.22671e-11 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8606 | 8.8606 | 8.8606 | 0.0 | 90.05 Neigh | 0.30919 | 0.30919 | 0.30919 | 0.0 | 3.14 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 1.74 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.4972 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 373850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373850 -198.09472 -198.09472 10.948016 -87.220454 37.590841 82.473662 -198.09472 0 373900 -198.09542 -198.09542 -0.86340462 -2.3789822 -0.49399808 0.28276642 -198.09542 0 374000 -198.09545 -198.09545 0.038786843 0.076735505 -0.059778035 0.099403057 -198.09545 0 374100 -198.09545 -198.09545 -0.1179677 -0.03046612 -0.13722537 -0.1862116 -198.09545 0 374200 -198.09545 -198.09545 -0.0067924941 -0.004772045 -0.0085345132 -0.0070709239 -198.09545 0 374300 -198.09545 -198.09545 -5.9816295e-05 0.00087511629 -0.0011713082 0.00011674306 -198.09545 0 374400 -198.09545 -198.09545 -2.5299697e-06 -5.008531e-05 3.7516768e-05 4.9786331e-06 -198.09545 0 374500 -198.09545 -198.09545 -6.4373683e-08 -2.0640878e-08 -1.6505596e-07 -7.4242097e-09 -198.09545 0 374503 -198.09545 -198.09545 3.3701482e-08 2.9779202e-08 3.9996073e-08 3.1329171e-08 -198.09545 0 Loop time of 11.2651 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.094720297 -198.095448302 -198.095448302 Force two-norm initial, final = 0.407978 2.0437e-10 Force max component initial, final = 0.2799 1.28336e-10 Final line search alpha, max atom move = 1 1.28336e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9241 | 9.9241 | 9.9241 | 0.0 | 88.10 Neigh | 0.53444 | 0.53444 | 0.53444 | 0.0 | 4.74 Comm | 0.16154 | 0.16154 | 0.16154 | 0.0 | 1.43 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.37 Other | | 0.6026 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 374503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374503 -198.05259 -198.05259 12.770318 -89.208418 35.911548 91.607824 -198.05259 0 374600 -198.05344 -198.05344 -0.65981276 -0.53519497 -0.93170203 -0.51254129 -198.05344 0 374700 -198.05345 -198.05345 0.33766801 0.22283558 0.17413466 0.61603379 -198.05345 0 374800 -198.05345 -198.05345 0.1373991 0.25751683 0.28590137 -0.13122088 -198.05345 0 374900 -198.05345 -198.05345 -0.018661842 -0.024212468 -0.056340388 0.02456733 -198.05345 0 375000 -198.05345 -198.05345 -0.025563143 -0.0054118664 -0.037085714 -0.03419185 -198.05345 0 375100 -198.05345 -198.05345 -0.0025431196 -0.0027591709 -0.0078287415 0.0029585536 -198.05345 0 375178 -198.05345 -198.05345 -0.0001792351 -7.4709353e-05 -0.00024236196 -0.000220634 -198.05345 0 Loop time of 11.4843 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 = -198.052593812 -198.053451198 -198.053451198 Force two-norm initial, final = 0.431168 1.08375e-06 Force max component initial, final = 0.294002 7.77747e-07 Final line search alpha, max atom move = 1 7.77747e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.392 | 10.392 | 10.392 | 0.0 | 90.49 Neigh | 0.32265 | 0.32265 | 0.32265 | 0.0 | 2.81 Comm | 0.24581 | 0.24581 | 0.24581 | 0.0 | 2.14 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.01 Other | | 0.5218 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 375178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375178 -198.01101 -198.01101 24.736808 -61.320933 35.764613 99.766745 -198.01101 0 375200 -198.01181 -198.01181 -15.358111 -11.043423 -29.245328 -5.7855822 -198.01181 0 375300 -198.01194 -198.01194 -0.031700153 -0.29296987 -1.4533675 1.6512369 -198.01194 0 375400 -198.01195 -198.01195 -0.05779922 0.052355561 0.33565952 -0.56141274 -198.01195 0 375500 -198.01195 -198.01195 0.00351978 0.0074027585 -0.014273377 0.017429958 -198.01195 0 375600 -198.01195 -198.01195 -0.0060297322 -0.011839764 0.053660407 -0.059909839 -198.01195 0 375700 -198.01195 -198.01195 -9.8197821e-05 0.00025794488 -0.00041610087 -0.00013643748 -198.01195 0 375800 -198.01195 -198.01195 -3.4174668e-05 0.00033023175 -0.00018167524 -0.00025108051 -198.01195 0 375900 -198.01195 -198.01195 2.6649509e-07 3.7368614e-08 1.4421968e-06 -6.8008019e-07 -198.01195 0 375993 -198.01195 -198.01195 4.3917289e-09 4.6730016e-09 2.6685742e-09 5.833611e-09 -198.01195 0 Loop time of 14.0147 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.011009749 -198.011953647 -198.011953647 Force two-norm initial, final = 0.398628 2.97996e-11 Force max component initial, final = 0.320215 1.87224e-11 Final line search alpha, max atom move = 1 1.87224e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 90.66 Neigh | 0.50435 | 0.50435 | 0.50435 | 0.0 | 3.60 Comm | 0.23164 | 0.23164 | 0.23164 | 0.0 | 1.65 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.058681 | 0.058681 | 0.058681 | 0.0 | 0.42 Other | | 0.5138 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 375993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375993 -197.97327 -197.97327 17.164611 -66.587508 27.755716 90.325625 -197.97327 0 376000 -197.97375 -197.97375 5.600027 -2.5952462 11.462264 7.9330636 -197.97375 0 376100 -197.97397 -197.97397 0.63336245 -0.4192941 -1.0044506 3.323832 -197.97397 0 376200 -197.974 -197.974 0.072616854 0.56780313 -0.6523527 0.30240013 -197.974 0 376300 -197.974 -197.974 -0.27533459 -0.32814166 -0.68661231 0.18875021 -197.974 0 376400 -197.974 -197.974 0.047746481 0.051309921 0.0166561 0.075273422 -197.974 0 376500 -197.974 -197.974 0.021607164 -0.039232244 0.026763575 0.077290159 -197.974 0 376600 -197.974 -197.974 0.018163168 0.041154224 0.01931985 -0.0059845691 -197.974 0 376700 -197.974 -197.974 0.042718088 0.096800414 0.045940695 -0.014586846 -197.974 0 376800 -197.974 -197.974 -0.083985664 -0.084123657 -0.080465954 -0.087367381 -197.974 0 376900 -197.974 -197.974 0.068347219 0.11087007 0.082185001 0.011986584 -197.974 0 377000 -197.974 -197.974 -0.010918796 -0.028918892 -0.033312265 0.029474769 -197.974 0 377100 -197.974 -197.974 0.0030997732 -0.018420762 0.024142374 0.003577708 -197.974 0 377200 -197.974 -197.974 3.1283541e-06 3.5315346e-05 -5.4701801e-05 2.8771517e-05 -197.974 0 377300 -197.974 -197.974 1.9659649e-07 -3.7028921e-06 2.1858682e-06 2.1068134e-06 -197.974 0 377398 -197.974 -197.974 3.5266818e-08 1.2559768e-08 7.2805906e-08 2.0434781e-08 -197.974 0 Loop time of 23.6722 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.973273032 -197.97400167 -197.97400167 Force two-norm initial, final = 0.37591 2.50606e-10 Force max component initial, final = 0.289971 2.33725e-10 Final line search alpha, max atom move = 1 2.33725e-10 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.316 | 21.316 | 21.316 | 0.0 | 90.05 Neigh | 0.5993 | 0.5993 | 0.5993 | 0.0 | 2.53 Comm | 0.49286 | 0.49286 | 0.49286 | 0.0 | 2.08 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 Modify | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.10 Other | | 1.24 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 377398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377398 -197.94151 -197.94151 26.623795 -39.917562 30.631268 89.15768 -197.94151 0 377400 -197.94157 -197.94157 3.5967053 8.7676341 7.4659829 -5.4435012 -197.94157 0 377500 -197.9421 -197.9421 -1.1198079 -1.2039574 -0.23227262 -1.9231937 -197.9421 0 377600 -197.94212 -197.94212 0.72156605 2.1033831 1.5129046 -1.4515895 -197.94212 0 377700 -197.94213 -197.94213 -0.033596896 -0.26659028 -0.22293586 0.38873546 -197.94213 0 377800 -197.94213 -197.94213 -0.076265213 -0.029848791 -0.058148698 -0.14079815 -197.94213 0 377900 -197.94213 -197.94213 -0.0013395899 -0.0055451103 0.0056211915 -0.004094851 -197.94213 0 378000 -197.94213 -197.94213 -0.001343183 -0.0056279081 -0.0097267122 0.011325071 -197.94213 0 378100 -197.94213 -197.94213 -0.0042420519 -0.0055771247 -0.0041905414 -0.0029584896 -197.94213 0 378200 -197.94213 -197.94213 0.0025196733 0.0023784729 0.002462395 0.002718152 -197.94213 0 378300 -197.94213 -197.94213 2.4379862e-06 -5.8070934e-06 -4.9458581e-06 1.806691e-05 -197.94213 0 378400 -197.94213 -197.94213 1.0716785e-06 1.5673272e-06 3.0453771e-07 1.3431706e-06 -197.94213 0 378500 -197.94213 -197.94213 -2.5415415e-07 -1.0847043e-07 -3.9456286e-07 -2.5942915e-07 -197.94213 0 378600 -197.94213 -197.94213 1.4969581e-08 2.4313775e-08 -1.6449726e-09 2.2239941e-08 -197.94213 0 378700 -197.94213 -197.94213 -1.3054707e-09 -1.6433283e-09 -4.3677861e-09 2.0947024e-09 -197.94213 0 378701 -197.94213 -197.94213 -2.9440635e-09 -2.3633887e-09 -1.727253e-09 -4.7415487e-09 -197.94213 0 Loop time of 22.0722 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.941510587 -197.942125535 -197.942125535 Force two-norm initial, final = 0.332865 1.80855e-11 Force max component initial, final = 0.286255 1.52228e-11 Final line search alpha, max atom move = 1 1.52228e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.758 | 19.758 | 19.758 | 0.0 | 89.52 Neigh | 0.633 | 0.633 | 0.633 | 0.0 | 2.87 Comm | 0.41217 | 0.41217 | 0.41217 | 0.0 | 1.87 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.023075 | 0.023075 | 0.023075 | 0.0 | 0.10 Other | | 1.245 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378701 -197.91874 -197.91874 19.310959 -40.613619 22.664371 75.882124 -197.91874 0 378800 -197.91909 -197.91909 0.9510265 -0.50574524 0.1002283 3.2585964 -197.91909 0 378900 -197.91911 -197.91911 -0.14315281 -0.35160917 -0.31076119 0.23291194 -197.91911 0 379000 -197.91911 -197.91911 0.45003188 0.48864441 0.45715947 0.40429177 -197.91911 0 379100 -197.91911 -197.91911 0.003816156 0.0029823269 -0.00020559644 0.0086717375 -197.91911 0 379200 -197.91911 -197.91911 -0.0031314377 -0.0021644576 -0.0045183337 -0.0027115217 -197.91911 0 379300 -197.91911 -197.91911 -1.4377224e-05 -4.1965816e-05 0.00013991876 -0.00014108462 -197.91911 0 379400 -197.91911 -197.91911 -1.8822883e-07 -9.4405587e-08 -3.1808452e-07 -1.5219638e-07 -197.91911 0 379500 -197.91911 -197.91911 4.1695e-10 1.2401901e-10 9.8399714e-10 1.4283384e-10 -197.91911 0 379563 -197.91911 -197.91911 -1.6213806e-09 3.6426815e-09 -6.8294358e-09 -1.6773874e-09 -197.91911 0 Loop time of 15.224 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 = -197.918736481 -197.9191079 -197.9191079 Force two-norm initial, final = 0.288551 2.61329e-11 Force max component initial, final = 0.243679 2.19322e-11 Final line search alpha, max atom move = 1 2.19322e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 85.83 Neigh | 1.1774 | 1.1774 | 1.1774 | 0.0 | 7.73 Comm | 0.37033 | 0.37033 | 0.37033 | 0.0 | 2.43 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.01 Other | | 0.6076 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 209 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379563 -197.90623 -197.90623 17.256732 -14.275013 10.455841 55.589369 -197.90623 0 379600 -197.90639 -197.90639 -4.9852815 -3.232164 -6.0050125 -5.7186679 -197.90639 0 379700 -197.90641 -197.90641 0.11078687 -1.9491044 0.092837873 2.1886271 -197.90641 0 379800 -197.90642 -197.90642 -0.87606372 -1.0745266 -0.90805109 -0.64561352 -197.90642 0 379900 -197.90642 -197.90642 -0.36972861 -0.078929829 -0.37458697 -0.65566903 -197.90642 0 380000 -197.90642 -197.90642 -0.001740871 0.00089814341 -0.0031686389 -0.0029521174 -197.90642 0 380100 -197.90642 -197.90642 3.6929619e-07 1.1049402e-05 1.6302436e-05 -2.6243949e-05 -197.90642 0 380200 -197.90642 -197.90642 1.5733463e-08 3.2160147e-07 5.0578228e-07 -7.8018336e-07 -197.90642 0 380300 -197.90642 -197.90642 -3.5200108e-07 -2.1879654e-08 -7.2259403e-07 -3.1152956e-07 -197.90642 0 380400 -197.90642 -197.90642 4.59123e-08 7.4651318e-09 9.1062519e-08 3.920925e-08 -197.90642 0 380500 -197.90642 -197.90642 2.1222277e-10 -5.7922852e-10 9.1682175e-10 2.9907509e-10 -197.90642 0 380554 -197.90642 -197.90642 -1.4064331e-10 1.8819637e-11 -2.958148e-10 -1.4493475e-10 -197.90642 0 Loop time of 16.6604 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.906231632 -197.90641791 -197.90641791 Force two-norm initial, final = 0.189066 2.03007e-12 Force max component initial, final = 0.178537 9.50153e-13 Final line search alpha, max atom move = 1 9.50153e-13 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.868 | 14.868 | 14.868 | 0.0 | 89.24 Neigh | 0.44012 | 0.44012 | 0.44012 | 0.0 | 2.64 Comm | 0.25926 | 0.25926 | 0.25926 | 0.0 | 1.56 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 1.09 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 100 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 : 380554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380554 -197.90354 -197.90354 0.73006667 -9.4632561 2.0603464 9.5931097 -197.90354 0 380600 -197.90355 -197.90355 0.040088617 -0.14261502 -0.0088794243 0.27176029 -197.90355 0 380700 -197.90355 -197.90355 0.11787357 0.042765203 0.32610292 -0.015247409 -197.90355 0 380800 -197.90355 -197.90355 0.010945824 -0.087487132 -0.075431072 0.19575568 -197.90355 0 380900 -197.90355 -197.90355 -0.073120914 0.070649365 -0.10830342 -0.18170868 -197.90355 0 381000 -197.90355 -197.90355 0.017329294 0.091171113 -0.011078644 -0.028104586 -197.90355 0 381100 -197.90355 -197.90355 0.031799881 0.063573149 0.013960117 0.017866376 -197.90355 0 381200 -197.90355 -197.90355 0.02816636 0.037386433 0.01239635 0.034716297 -197.90355 0 381300 -197.90355 -197.90355 -0.00048191713 -0.00092616119 -0.00051981087 2.2066233e-07 -197.90355 0 381400 -197.90355 -197.90355 -6.8395546e-05 -0.00010874845 -3.6764423e-05 -5.9673763e-05 -197.90355 0 381500 -197.90355 -197.90355 -5.5953071e-06 -6.888855e-06 -6.1385722e-06 -3.7584941e-06 -197.90355 0 Loop time of 15.4525 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.903542699 -197.903554834 -197.903554834 Force two-norm initial, final = 0.0445024 3.2596e-08 Force max component initial, final = 0.0308137 2.21283e-08 Final line search alpha, max atom move = 1 2.21283e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 91.41 Neigh | 0.026861 | 0.026861 | 0.026861 | 0.0 | 0.17 Comm | 0.27929 | 0.27929 | 0.27929 | 0.0 | 1.81 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.01 Other | | 1.019 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 381500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381500 -197.90973 -197.90973 -2.9445065 8.5733286 -4.2997673 -13.107081 -197.90973 0 381600 -197.90975 -197.90975 -0.26446202 -0.34694881 -0.087829308 -0.35860795 -197.90975 0 381700 -197.90975 -197.90975 -0.12638307 -0.13812724 -0.22043389 -0.020588072 -197.90975 0 381800 -197.90975 -197.90975 0.065084018 -0.043916055 -0.041160335 0.28032844 -197.90975 0 381900 -197.90975 -197.90975 -0.0011128297 -0.0084531898 0.002024698 0.0030900027 -197.90975 0 382000 -197.90975 -197.90975 -0.0014685874 -0.0027712978 -0.005441331 0.0038068666 -197.90975 0 382100 -197.90975 -197.90975 -1.7696309e-05 -5.8629822e-05 6.3708228e-06 -8.2992756e-07 -197.90975 0 382192 -197.90975 -197.90975 -4.7836508e-06 -3.7305209e-06 -5.4879078e-06 -5.1325237e-06 -197.90975 0 Loop time of 11.4513 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.909729877 -197.909749301 -197.909749301 Force two-norm initial, final = 0.0530962 4.07357e-08 Force max component initial, final = 0.0421011 1.76276e-08 Final line search alpha, max atom move = 1 1.76276e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 91.75 Neigh | 0.050667 | 0.050667 | 0.050667 | 0.0 | 0.44 Comm | 0.28337 | 0.28337 | 0.28337 | 0.0 | 2.47 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.01 Other | | 0.6087 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 382192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382192 -197.92549 -197.92549 -1.1485793 23.51104 -11.79157 -15.165208 -197.92549 0 382200 -197.92556 -197.92556 -9.509942 -3.2193427 -3.9838631 -21.32662 -197.92556 0 382300 -197.92558 -197.92558 -0.15723213 0.056940446 -0.18451031 -0.34412652 -197.92558 0 382400 -197.92558 -197.92558 0.017327015 0.030012798 0.083322233 -0.061353984 -197.92558 0 382500 -197.92558 -197.92558 0.045011416 0.064793053 0.094713523 -0.024472327 -197.92558 0 382600 -197.92558 -197.92558 -0.0096761945 -0.058944339 -0.018424562 0.048340317 -197.92558 0 382700 -197.92558 -197.92558 -0.0083624063 -0.011328188 -0.0087889829 -0.0049700477 -197.92558 0 382800 -197.92558 -197.92558 -2.00571e-05 -0.00014816039 1.0909216e-06 8.6898165e-05 -197.92558 0 382900 -197.92558 -197.92558 2.8152372e-07 5.7105835e-07 6.9216726e-07 -4.1865444e-07 -197.92558 0 382966 -197.92558 -197.92558 -1.5467543e-10 3.2196085e-10 -3.6538433e-10 -4.206028e-10 -197.92558 0 Loop time of 12.7823 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.925491298 -197.925579142 -197.925579142 Force two-norm initial, final = 0.100255 1.85856e-10 Force max component initial, final = 0.075518 4.38998e-11 Final line search alpha, max atom move = 0.5 2.19499e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 91.12 Neigh | 0.15279 | 0.15279 | 0.15279 | 0.0 | 1.20 Comm | 0.23617 | 0.23617 | 0.23617 | 0.0 | 1.85 Output | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.16 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.01 Other | | 0.7234 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 382966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382966 -197.95029 -197.95029 -11.270089 40.754556 -19.829657 -54.735165 -197.95029 0 383000 -197.95057 -197.95057 -1.8200836 -2.4826092 -1.5891413 -1.3885003 -197.95057 0 383100 -197.9506 -197.9506 -0.053566183 -0.93877379 -0.74948393 1.5275592 -197.9506 0 383200 -197.95061 -197.95061 -0.05422202 0.53639447 0.49246592 -1.1915265 -197.95061 0 383300 -197.95061 -197.95061 -0.002342005 -0.046236113 -0.045234398 0.084444496 -197.95061 0 383400 -197.95061 -197.95061 0.058948546 0.0012153114 0.372283 -0.19665267 -197.95061 0 383500 -197.95061 -197.95061 -0.027095364 -0.036372955 -0.006617063 -0.038296074 -197.95061 0 383600 -197.95061 -197.95061 -0.000291401 -0.00027972793 -0.00032886564 -0.00026560944 -197.95061 0 383700 -197.95061 -197.95061 3.4635516e-07 -1.123958e-05 -9.04041e-06 2.1319055e-05 -197.95061 0 383800 -197.95061 -197.95061 5.9194441e-08 1.617533e-08 9.6351468e-08 6.5056523e-08 -197.95061 0 383900 -197.95061 -197.95061 -8.3119279e-10 -4.1483126e-10 -1.8427166e-09 -2.3603051e-10 -197.95061 0 383919 -197.95061 -197.95061 -1.9577082e-09 -3.2973491e-09 -1.7481716e-09 -8.2760394e-10 -197.95061 0 Loop time of 16.3262 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.950292833 -197.950609058 -197.950609058 Force two-norm initial, final = 0.231516 1.23647e-11 Force max component initial, final = 0.175808 1.05884e-11 Final line search alpha, max atom move = 1 1.05884e-11 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 88.92 Neigh | 0.69137 | 0.69137 | 0.69137 | 0.0 | 4.23 Comm | 0.26094 | 0.26094 | 0.26094 | 0.0 | 1.60 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.14 Other | | 0.8336 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 158 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383919 -197.98279 -197.98279 -17.578871 46.097266 -25.511619 -73.32226 -197.98279 0 384000 -197.98333 -197.98333 -1.7341479 -1.7268702 -3.5053239 0.029750474 -197.98333 0 384100 -197.98335 -197.98335 -0.3356323 -2.0913237 -0.41850319 1.50293 -197.98335 0 384200 -197.98336 -197.98336 0.29969551 0.63489426 0.99115407 -0.7269618 -197.98336 0 384300 -197.98336 -197.98336 0.19336305 0.1462834 0.19620291 0.23760284 -197.98336 0 384400 -197.98336 -197.98336 -0.023754343 0.00058207644 -0.054413734 -0.017431372 -197.98336 0 384500 -197.98336 -197.98336 -0.021085151 -0.02635716 0.0040595951 -0.040957887 -197.98336 0 384600 -197.98336 -197.98336 0.018129945 0.0025634565 0.037490072 0.014336307 -197.98336 0 384700 -197.98336 -197.98336 -0.0023161408 -0.001884334 -0.0059290242 0.00086493586 -197.98336 0 384800 -197.98336 -197.98336 -3.3057367e-06 2.6021626e-06 -1.2328777e-05 -1.9059595e-07 -197.98336 0 384900 -197.98336 -197.98336 2.5570467e-08 5.0146655e-08 2.424814e-10 2.6322263e-08 -197.98336 0 385000 -197.98336 -197.98336 4.4280907e-09 3.2049923e-09 5.5443695e-09 4.5349103e-09 -197.98336 0 385063 -197.98336 -197.98336 6.9866429e-09 -1.4999069e-08 9.2429335e-09 2.6716064e-08 -197.98336 0 Loop time of 19.682 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.982786792 -197.983361578 -197.983361578 Force two-norm initial, final = 0.294389 1.03019e-10 Force max component initial, final = 0.235486 8.58089e-11 Final line search alpha, max atom move = 1 8.58089e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.524 | 17.524 | 17.524 | 0.0 | 89.04 Neigh | 0.73813 | 0.73813 | 0.73813 | 0.0 | 3.75 Comm | 0.44445 | 0.44445 | 0.44445 | 0.0 | 2.26 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0023918 | 0.0023918 | 0.0023918 | 0.0 | 0.01 Other | | 0.9726 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385063 -198.02107 -198.02107 -16.940502 64.180686 -27.63497 -87.36722 -198.02107 0 385100 -198.02172 -198.02172 -1.8877605 -10.137907 -9.5673543 14.04198 -198.02172 0 385200 -198.02178 -198.02178 -0.27519335 -0.42185947 -0.81144614 0.40772555 -198.02178 0 385300 -198.02179 -198.02179 -0.16523213 -0.083484818 -0.16079853 -0.25141303 -198.02179 0 385400 -198.02179 -198.02179 -0.02035709 0.0041413736 0.016350465 -0.081563108 -198.02179 0 385500 -198.02179 -198.02179 -0.0078505463 -0.010750199 -0.021516211 0.0087147711 -198.02179 0 385600 -198.02179 -198.02179 -5.7450204e-06 -1.6186833e-05 -2.8399089e-05 2.735086e-05 -198.02179 0 385685 -198.02179 -198.02179 1.6707083e-06 1.7263402e-06 1.1286707e-06 2.1571139e-06 -198.02179 0 Loop time of 11.1373 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.02106859 -198.021785701 -198.021785701 Force two-norm initial, final = 0.3639 1.57647e-08 Force max component initial, final = 0.280554 6.92777e-09 Final line search alpha, max atom move = 1 6.92777e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3559 | 9.3559 | 9.3559 | 0.0 | 84.01 Neigh | 0.79904 | 0.79904 | 0.79904 | 0.0 | 7.17 Comm | 0.33284 | 0.33284 | 0.33284 | 0.0 | 2.99 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.01 Other | | 0.6478 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 180 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385685 -198.0623 -198.0623 -33.116968 52.621573 -35.179081 -116.7934 -198.0623 0 385700 -198.06307 -198.06307 0.76266403 -10.415558 19.454841 -6.751291 -198.06307 0 385800 -198.0633 -198.0633 2.1740164 2.5920677 -0.21094648 4.1409279 -198.0633 0 385900 -198.06333 -198.06333 -0.28690728 0.68844847 0.084345034 -1.6335154 -198.06333 0 386000 -198.06333 -198.06333 0.090135123 -0.23809312 0.2819899 0.22650859 -198.06333 0 386100 -198.06333 -198.06333 0.12076425 0.16259213 0.093509286 0.10619135 -198.06333 0 386200 -198.06333 -198.06333 0.0020783582 0.15835757 -0.073040079 -0.079082413 -198.06333 0 386300 -198.06333 -198.06333 -0.074728998 -0.013602096 -0.13566455 -0.074920343 -198.06333 0 386400 -198.06333 -198.06333 -0.014636649 0.15946999 -0.2584518 0.055071857 -198.06333 0 386500 -198.06333 -198.06333 0.0027743829 -0.0093630866 0.039891629 -0.022205394 -198.06333 0 386600 -198.06333 -198.06333 -3.8518621e-06 -3.4816215e-05 -9.1750825e-05 0.00011501145 -198.06333 0 386659 -198.06333 -198.06333 3.6917838e-05 6.2216421e-05 -9.4632677e-06 5.800036e-05 -198.06333 0 Loop time of 17.078 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.062303877 -198.063334027 -198.063334027 Force two-norm initial, final = 0.431508 2.75152e-07 Force max component initial, final = 0.375002 1.99674e-07 Final line search alpha, max atom move = 1 1.99674e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.896 | 14.896 | 14.896 | 0.0 | 87.22 Neigh | 1.0513 | 1.0513 | 1.0513 | 0.0 | 6.16 Comm | 0.28271 | 0.28271 | 0.28271 | 0.0 | 1.66 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.13 Other | | 0.8256 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 210 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386659 -198.10371 -198.10371 -14.778159 75.043351 -33.502312 -85.875517 -198.10371 0 386700 -198.1045 -198.1045 -0.59804276 0.19698781 -4.6910401 2.699924 -198.1045 0 386800 -198.10454 -198.10454 -1.2928374 -2.9143357 -2.908383 1.9442063 -198.10454 0 386900 -198.10455 -198.10455 -0.47067826 -0.52054915 -0.48072332 -0.41076231 -198.10455 0 387000 -198.10455 -198.10455 -0.22238702 -0.53057373 -0.10557287 -0.031014459 -198.10455 0 387100 -198.10455 -198.10455 0.0034477426 -0.0040935273 0.0025087848 0.01192797 -198.10455 0 387200 -198.10455 -198.10455 0.0001768532 0.00071019309 0.00042184314 -0.00060147664 -198.10455 0 387300 -198.10455 -198.10455 2.5133781e-06 4.9051894e-06 -1.3100961e-06 3.9450409e-06 -198.10455 0 387400 -198.10455 -198.10455 2.7229752e-08 2.5632602e-08 3.1625624e-08 2.4431029e-08 -198.10455 0 387500 -198.10455 -198.10455 -4.2937895e-10 -3.1871204e-10 -1.7793245e-09 8.0989972e-10 -198.10455 0 387545 -198.10455 -198.10455 1.2027217e-09 5.2615148e-09 -4.8645998e-09 3.2112501e-09 -198.10455 0 Loop time of 15.3277 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103712093 -198.104547258 -198.104547258 Force two-norm initial, final = 0.386638 2.59929e-11 Force max component initial, final = 0.27567 1.68825e-11 Final line search alpha, max atom move = 1 1.68825e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.353 | 13.353 | 13.353 | 0.0 | 87.12 Neigh | 0.87858 | 0.87858 | 0.87858 | 0.0 | 5.73 Comm | 0.25078 | 0.25078 | 0.25078 | 0.0 | 1.64 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.01 Other | | 0.8431 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387545 -198.1406 -198.1406 -6.5458853 74.289063 -31.895132 -62.031588 -198.1406 0 387600 -198.14118 -198.14118 -0.91178388 -0.38762994 -1.7379602 -0.60976144 -198.14118 0 387700 -198.1412 -198.1412 0.74589246 0.14947332 1.0164809 1.0717232 -198.1412 0 387800 -198.1412 -198.1412 0.69176226 0.18615062 0.66173388 1.2274023 -198.1412 0 387900 -198.14121 -198.14121 0.1117089 0.086779665 0.10115311 0.14719392 -198.14121 0 388000 -198.14121 -198.14121 0.12801446 -0.20458687 0.40283837 0.18579188 -198.14121 0 388100 -198.14121 -198.14121 -0.00018843004 0.0013199902 0.00091064386 -0.0027959242 -198.14121 0 388200 -198.14121 -198.14121 0.00048073237 -0.00025240703 0.00018049692 0.0015141072 -198.14121 0 388268 -198.14121 -198.14121 -6.967758e-07 3.0580548e-05 2.962598e-05 -6.2296854e-05 -198.14121 0 Loop time of 12.2337 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 = -198.140597245 -198.141205935 -198.141205935 Force two-norm initial, final = 0.33166 2.43382e-07 Force max component initial, final = 0.238447 1.99983e-07 Final line search alpha, max atom move = 1 1.99983e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 88.79 Neigh | 0.34474 | 0.34474 | 0.34474 | 0.0 | 2.82 Comm | 0.33017 | 0.33017 | 0.33017 | 0.0 | 2.70 Output | 0.020568 | 0.020568 | 0.020568 | 0.0 | 0.17 Modify | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.18 Other | | 0.6545 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 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 : 388268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388268 -198.169 -198.169 -11.779886 65.829702 -36.604334 -64.565026 -198.169 0 388300 -198.16939 -198.16939 -4.2171051 1.8662078 -7.3050973 -7.2124259 -198.16939 0 388400 -198.16944 -198.16944 -0.40858391 -1.4743953 1.8473335 -1.59869 -198.16944 0 388500 -198.16945 -198.16945 0.17454636 0.55618723 0.001408161 -0.033956318 -198.16945 0 388600 -198.16945 -198.16945 0.11045891 0.03799456 -0.14768025 0.44106241 -198.16945 0 388700 -198.16945 -198.16945 0.20446694 0.34136761 0.36459547 -0.092562271 -198.16945 0 388800 -198.16945 -198.16945 -0.018843145 -0.016560512 -0.031336338 -0.0086325863 -198.16945 0 388900 -198.16945 -198.16945 -0.043954368 -0.051228957 -0.088802074 0.0081679266 -198.16945 0 389000 -198.16945 -198.16945 1.6082801e-05 -0.00097350764 -0.0011992108 0.0022209669 -198.16945 0 389100 -198.16945 -198.16945 -1.3546866e-05 6.9673509e-05 0.00010177285 -0.00021208696 -198.16945 0 389200 -198.16945 -198.16945 4.5781666e-05 1.8751141e-05 8.6388552e-05 3.2205307e-05 -198.16945 0 389300 -198.16945 -198.16945 1.5433945e-05 -1.9485192e-05 -1.7754356e-06 6.7562463e-05 -198.16945 0 389400 -198.16945 -198.16945 3.2626627e-08 -1.9301159e-08 -5.1325516e-08 1.6850656e-07 -198.16945 0 389500 -198.16945 -198.16945 -2.1438581e-08 -9.2392465e-11 -3.7643309e-08 -2.6580041e-08 -198.16945 0 389552 -198.16945 -198.16945 -2.0421498e-10 2.0864395e-11 -8.2614033e-10 1.92631e-10 -198.16945 0 Loop time of 21.6942 on 1 procs for 1284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168996549 -198.169449337 -198.169449337 Force two-norm initial, final = 0.321471 5.72373e-12 Force max component initial, final = 0.211284 2.65185e-12 Final line search alpha, max atom move = 1 2.65185e-12 Iterations, force evaluations = 1284 2567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.398 | 19.398 | 19.398 | 0.0 | 89.41 Neigh | 0.68759 | 0.68759 | 0.68759 | 0.0 | 3.17 Comm | 0.3472 | 0.3472 | 0.3472 | 0.0 | 1.60 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.023147 | 0.023147 | 0.023147 | 0.0 | 0.11 Other | | 1.238 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389552 -198.18537 -198.18537 -9.495822 58.520043 -36.034203 -50.973306 -198.18537 0 389600 -198.18564 -198.18564 -4.5248954 6.5146028 -11.823557 -8.2657321 -198.18564 0 389700 -198.18571 -198.18571 -0.22541493 -1.2237272 -0.62155042 1.1690328 -198.18571 0 389800 -198.18571 -198.18571 0.7091947 1.412971 -0.047130017 0.76174314 -198.18571 0 389900 -198.18571 -198.18571 0.15982549 0.277905 0.27724961 -0.075678136 -198.18571 0 390000 -198.18571 -198.18571 -0.051493193 -0.082686039 -0.045987496 -0.025806044 -198.18571 0 390100 -198.18571 -198.18571 -0.075256595 -0.070678522 -0.099246535 -0.055844727 -198.18571 0 390200 -198.18571 -198.18571 -0.035607295 -0.05801575 -0.04311895 -0.0056871863 -198.18571 0 390300 -198.18571 -198.18571 0.047093724 -0.023902401 0.25673102 -0.091547451 -198.18571 0 390400 -198.18571 -198.18571 0.0051183544 -0.024119989 0.036666116 0.0028089357 -198.18571 0 390439 -198.18571 -198.18571 -0.0029161306 -0.0093172887 -0.01773448 0.018303377 -198.18571 0 Loop time of 15.4394 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185371817 -198.185713288 -198.185713288 Force two-norm initial, final = 0.276012 8.81106e-05 Force max component initial, final = 0.187809 5.87472e-05 Final line search alpha, max atom move = 1 5.87472e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.46 | 13.46 | 13.46 | 0.0 | 87.18 Neigh | 0.86884 | 0.86884 | 0.86884 | 0.0 | 5.63 Comm | 0.33268 | 0.33268 | 0.33268 | 0.0 | 2.15 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.042714 | 0.042714 | 0.042714 | 0.0 | 0.28 Other | | 0.7345 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 Neighbor list builds = 172 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390439 -198.18768 -198.18768 5.309278 38.29544 -36.883991 14.516385 -198.18768 0 390500 -198.18771 -198.18771 -0.11067724 -0.46501091 0.14924996 -0.016270771 -198.18771 0 390600 -198.18771 -198.18771 0.2382578 0.65542713 -0.60157937 0.66092564 -198.18771 0 390700 -198.18771 -198.18771 0.10678807 -0.010206365 0.24944966 0.08112093 -198.18771 0 390800 -198.18771 -198.18771 0.024197033 0.011551293 0.054210206 0.0068296013 -198.18771 0 390900 -198.18771 -198.18771 0.0001076941 8.0189796e-05 4.7751292e-05 0.00019514121 -198.18771 0 391000 -198.18771 -198.18771 1.5637778e-05 3.2480694e-07 -5.6256694e-06 5.2214195e-05 -198.18771 0 391100 -198.18771 -198.18771 1.5185121e-06 1.9339535e-06 2.0830967e-07 2.413273e-06 -198.18771 0 391200 -198.18771 -198.18771 -5.546237e-09 1.8330683e-09 1.1584371e-09 -1.9630216e-08 -198.18771 0 391300 -198.18771 -198.18771 1.2648816e-08 8.490348e-09 2.8605601e-08 8.5049905e-10 -198.18771 0 391333 -198.18771 -198.18771 -5.2607436e-10 -7.3875673e-10 -1.1269301e-10 -7.2677334e-10 -198.18771 0 Loop time of 14.7236 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 = -198.18767534 -198.187708419 -198.187708419 Force two-norm initial, final = 0.17696 4.30811e-12 Force max component initial, final = 0.122879 2.37013e-12 Final line search alpha, max atom move = 1 2.37013e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 92.00 Neigh | 0.090364 | 0.090364 | 0.090364 | 0.0 | 0.61 Comm | 0.23767 | 0.23767 | 0.23767 | 0.0 | 1.61 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.15 Other | | 0.8267 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 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 : 391333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391333 -198.17321 -198.17321 -2.7896816 11.475326 -30.457998 10.613627 -198.17321 0 391400 -198.17331 -198.17331 1.0638213 1.2989401 -0.066802202 1.959326 -198.17331 0 391500 -198.17332 -198.17332 -1.0751587 -1.6025124 -1.0116012 -0.61136257 -198.17332 0 391600 -198.17332 -198.17332 0.43142033 0.49025752 0.82849067 -0.024487206 -198.17332 0 391700 -198.17332 -198.17332 -0.15495089 -0.18883358 -0.026659925 -0.24935916 -198.17332 0 391800 -198.17332 -198.17332 0.18607276 -0.017472839 0.35596208 0.21972905 -198.17332 0 391900 -198.17332 -198.17332 0.023965023 0.015012747 0.064079949 -0.0071976274 -198.17332 0 392000 -198.17332 -198.17332 0.013468048 0.011841298 0.020461756 0.0081010902 -198.17332 0 392009 -198.17332 -198.17332 -0.00040999313 -0.00073699326 -7.8721853e-05 -0.00041426429 -198.17332 0 Loop time of 11.2037 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173212366 -198.173320661 -198.173320661 Force two-norm initial, final = 0.112192 7.66736e-06 Force max component initial, final = 0.0977338 2.36468e-06 Final line search alpha, max atom move = 1 2.36468e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.062 | 10.062 | 10.062 | 0.0 | 89.81 Neigh | 0.20003 | 0.20003 | 0.20003 | 0.0 | 1.79 Comm | 0.22005 | 0.22005 | 0.22005 | 0.0 | 1.96 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.19 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.01 Other | | 0.6995 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 392009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392009 -198.14189 -198.14189 13.617369 -6.4171451 -22.355584 69.624836 -198.14189 0 392100 -198.14236 -198.14236 -1.2218387 5.9633925 -5.870571 -3.7583376 -198.14236 0 392200 -198.14237 -198.14237 -1.4788782 -1.5387721 -1.4530765 -1.4447862 -198.14237 0 392300 -198.14237 -198.14237 0.5293151 0.82823994 0.69936849 0.060336872 -198.14237 0 392400 -198.14237 -198.14237 0.010597321 0.00042681355 -0.011614772 0.042979922 -198.14237 0 392500 -198.14237 -198.14237 0.29025541 0.44211782 0.2402319 0.1884165 -198.14237 0 392600 -198.14237 -198.14237 0.014826955 0.018237542 0.019979792 0.0062635305 -198.14237 0 392700 -198.14237 -198.14237 0.0023712302 0.0024967747 0.0030543596 0.0015625562 -198.14237 0 392800 -198.14237 -198.14237 4.5068073e-05 4.6399861e-05 4.0098644e-05 4.8705714e-05 -198.14237 0 392900 -198.14237 -198.14237 1.8404753e-07 -2.0371476e-06 -2.0181355e-06 4.6074256e-06 -198.14237 0 392962 -198.14237 -198.14237 2.30233e-09 -3.022395e-08 3.2929287e-08 4.2016536e-09 -198.14237 0 Loop time of 16.2395 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14189298 -198.142370433 -198.142370433 Force two-norm initial, final = 0.240549 1.51782e-10 Force max component initial, final = 0.223409 1.05678e-10 Final line search alpha, max atom move = 1 1.05678e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.431 | 14.431 | 14.431 | 0.0 | 88.86 Neigh | 0.44816 | 0.44816 | 0.44816 | 0.0 | 2.76 Comm | 0.43394 | 0.43394 | 0.43394 | 0.0 | 2.67 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0021846 | 0.0021846 | 0.0021846 | 0.0 | 0.01 Other | | 0.924 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 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 : 392962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392962 -198.09602 -198.09602 26.146387 -18.947566 -13.087758 110.47449 -198.09602 0 393000 -198.09698 -198.09698 -2.7769533 -4.6484803 7.067283 -10.749663 -198.09698 0 393100 -198.09711 -198.09711 1.664266 1.9484463 0.94449935 2.0998523 -198.09711 0 393200 -198.09712 -198.09712 -0.14349095 0.24857892 0.55295449 -1.2320063 -198.09712 0 393300 -198.09712 -198.09712 -0.84620406 -0.93432375 -0.94004531 -0.66424312 -198.09712 0 393400 -198.09712 -198.09712 0.12473826 -0.30351283 0.32170257 0.35602504 -198.09712 0 393500 -198.09712 -198.09712 0.19614251 -0.21191548 0.037419479 0.76292354 -198.09712 0 393600 -198.09712 -198.09712 0.17929069 0.20120781 0.16117995 0.17548429 -198.09712 0 393700 -198.09712 -198.09712 0.0037461409 0.0053233105 0.0031360433 0.002779069 -198.09712 0 393800 -198.09712 -198.09712 4.5006279e-06 2.669179e-05 -5.506723e-05 4.1877324e-05 -198.09712 0 393900 -198.09712 -198.09712 1.8114986e-07 2.326604e-08 3.3019059e-07 1.8999296e-07 -198.09712 0 393923 -198.09712 -198.09712 -1.6921047e-07 -1.4676629e-07 -1.5640751e-07 -2.0445761e-07 -198.09712 0 Loop time of 16.4059 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.096019369 -198.097123131 -198.097123131 Force two-norm initial, final = 0.369421 9.68348e-10 Force max component initial, final = 0.354517 6.56019e-10 Final line search alpha, max atom move = 1 6.56019e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.458 | 14.458 | 14.458 | 0.0 | 88.13 Neigh | 0.6128 | 0.6128 | 0.6128 | 0.0 | 3.74 Comm | 0.44719 | 0.44719 | 0.44719 | 0.0 | 2.73 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.14 Other | | 0.865 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 117 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 : 393923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393923 -198.03935 -198.03935 31.222227 -36.853266 -7.3450807 137.86503 -198.03935 0 394000 -198.04117 -198.04117 -2.146298 -3.6770271 4.8761255 -7.6379924 -198.04117 0 394100 -198.04123 -198.04123 0.17737219 0.73307128 -1.7034703 1.5025156 -198.04123 0 394200 -198.04123 -198.04123 -0.069913391 0.69297302 -0.45280488 -0.44990831 -198.04123 0 394300 -198.04123 -198.04123 0.0030327499 -0.0021226425 -0.0032837327 0.014504625 -198.04123 0 394400 -198.04123 -198.04123 -6.2055524e-05 -5.4794114e-05 -6.9277836e-05 -6.2094622e-05 -198.04123 0 394466 -198.04123 -198.04123 2.1053765e-06 -3.8072589e-06 4.2728256e-07 9.6961059e-06 -198.04123 0 Loop time of 9.67092 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.039347634 -198.041230942 -198.041230942 Force two-norm initial, final = 0.46752 7.5311e-08 Force max component initial, final = 0.442496 3.11155e-08 Final line search alpha, max atom move = 1 3.11155e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2753 | 8.2753 | 8.2753 | 0.0 | 85.57 Neigh | 0.62833 | 0.62833 | 0.62833 | 0.0 | 6.50 Comm | 0.33888 | 0.33888 | 0.33888 | 0.0 | 3.50 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.22 Other | | 0.4067 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394466 -197.97614 -197.97614 28.746906 -58.121592 -5.3907429 149.75305 -197.97614 0 394500 -197.97794 -197.97794 -5.0257899 -3.4329237 -12.55665 0.91220429 -197.97794 0 394600 -197.97807 -197.97807 -1.1590241 -3.2494123 -2.1211229 1.893463 -197.97807 0 394700 -197.9781 -197.9781 -0.51417673 -0.10843708 0.11165135 -1.5457445 -197.9781 0 394800 -197.97811 -197.97811 0.52380109 0.67537369 0.69648721 0.19954237 -197.97811 0 394900 -197.97811 -197.97811 -0.05215588 0.020358847 -0.25031951 0.073493023 -197.97811 0 395000 -197.97811 -197.97811 -0.0053425981 0.018251633 -0.034571258 0.00029183026 -197.97811 0 395100 -197.97811 -197.97811 -8.0406305e-05 -9.9792916e-06 0.00015627322 -0.00038751284 -197.97811 0 395200 -197.97811 -197.97811 -1.7566142e-05 -3.3436718e-05 -9.0052703e-06 -1.0256438e-05 -197.97811 0 395300 -197.97811 -197.97811 6.8978373e-06 -1.6118143e-06 -1.687881e-05 3.9184136e-05 -197.97811 0 395361 -197.97811 -197.97811 -5.9373226e-07 -1.857501e-06 3.0782111e-07 -2.3151687e-07 -197.97811 0 Loop time of 16.4345 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 = -197.976137006 -197.978111532 -197.978111532 Force two-norm initial, final = 0.525766 9.05497e-09 Force max component initial, final = 0.480794 5.96637e-09 Final line search alpha, max atom move = 1 5.96637e-09 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.679 | 13.679 | 13.679 | 0.0 | 83.23 Neigh | 1.6167 | 1.6167 | 1.6167 | 0.0 | 9.84 Comm | 0.4379 | 0.4379 | 0.4379 | 0.0 | 2.66 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.01 Other | | 0.6991 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 346 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395361 -197.90962 -197.90962 33.647185 -59.653592 0.63309674 159.96205 -197.90962 0 395400 -197.91166 -197.91166 -11.898775 -2.6694884 -8.6142097 -24.412627 -197.91166 0 395500 -197.91178 -197.91178 -1.6202267 -1.211459 -7.9089934 4.2597721 -197.91178 0 395600 -197.91179 -197.91179 0.64393326 0.59007768 -0.30210603 1.6438281 -197.91179 0 395700 -197.9118 -197.9118 0.02313267 0.0030718013 -0.012710755 0.079036965 -197.9118 0 395800 -197.9118 -197.9118 -0.11280063 -0.050950766 -0.18281132 -0.1046398 -197.9118 0 395900 -197.9118 -197.9118 0.0020640025 -0.0029113418 -0.0062838536 0.015387203 -197.9118 0 396000 -197.9118 -197.9118 0.010154993 0.0039997568 -0.011772984 0.038238207 -197.9118 0 396100 -197.9118 -197.9118 -0.00012063761 1.3229996e-05 -5.4347178e-05 -0.00032079564 -197.9118 0 396179 -197.9118 -197.9118 4.6285566e-06 -0.00019191825 0.00023111169 -2.5307768e-05 -197.9118 0 Loop time of 14.5436 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.909622796 -197.911797651 -197.911797651 Force two-norm initial, final = 0.558446 1.00631e-06 Force max component initial, final = 0.513672 7.42265e-07 Final line search alpha, max atom move = 1 7.42265e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 85.23 Neigh | 1.156 | 1.156 | 1.156 | 0.0 | 7.95 Comm | 0.24277 | 0.24277 | 0.24277 | 0.0 | 1.67 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.01 Other | | 0.7469 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 228 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396179 -197.84438 -197.84438 36.436637 -57.09043 1.0368631 165.36348 -197.84438 0 396200 -197.8463 -197.8463 1.2327028 1.094308 1.8400152 0.76378511 -197.8463 0 396300 -197.84667 -197.84667 4.3665388 2.9695127 3.6582464 6.4718573 -197.84667 0 396400 -197.84669 -197.84669 -0.36365498 -0.30335963 -0.040023128 -0.74758217 -197.84669 0 396500 -197.84669 -197.84669 -0.22475988 -0.34302115 -0.46845753 0.13719903 -197.84669 0 396600 -197.84669 -197.84669 0.0078586106 0.015455356 -0.051892622 0.060013098 -197.84669 0 396700 -197.84669 -197.84669 -0.022835589 -0.015979453 -0.066610792 0.014083478 -197.84669 0 396800 -197.84669 -197.84669 0.077113546 0.016581355 0.12624171 0.088517571 -197.84669 0 396900 -197.84669 -197.84669 -0.069150962 -0.090433444 -0.13135999 0.014340554 -197.84669 0 396992 -197.84669 -197.84669 0.00060278822 0.0005552668 0.00031843128 0.00093466659 -197.84669 0 Loop time of 14.1423 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 = -197.84438257 -197.846687219 -197.846687219 Force two-norm initial, final = 0.571733 7.15175e-06 Force max component initial, final = 0.53114 3.00163e-06 Final line search alpha, max atom move = 1 3.00163e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 87.09 Neigh | 0.83138 | 0.83138 | 0.83138 | 0.0 | 5.88 Comm | 0.30329 | 0.30329 | 0.30329 | 0.0 | 2.14 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.01 Other | | 0.6891 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 154 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 : 396992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396992 -197.78494 -197.78494 27.790382 -70.193581 5.5119045 148.05282 -197.78494 0 397000 -197.78621 -197.78621 3.8947533 -57.287844 65.875763 3.0963405 -197.78621 0 397100 -197.78672 -197.78672 -2.3984001 -2.6036118 -0.52520036 -4.0663882 -197.78672 0 397200 -197.78675 -197.78675 0.019198431 -0.15635881 0.53380445 -0.31985035 -197.78675 0 397300 -197.78675 -197.78675 0.032283904 -0.15640799 0.41131372 -0.15805402 -197.78675 0 397400 -197.78675 -197.78675 0.29037364 -0.021565542 0.20874288 0.68394357 -197.78675 0 397500 -197.78675 -197.78675 -0.034542882 0.12863628 0.070947417 -0.30321235 -197.78675 0 397600 -197.78675 -197.78675 -0.070834131 -0.11312038 -0.037191146 -0.062190863 -197.78675 0 397700 -197.78675 -197.78675 -0.0020346768 0.019316277 -0.041975914 0.016555607 -197.78675 0 397800 -197.78675 -197.78675 -0.00037598998 -0.00052602521 0.00080943767 -0.0014113824 -197.78675 0 397900 -197.78675 -197.78675 -0.00028860672 -0.0002493999 -0.00045202362 -0.00016439666 -197.78675 0 398000 -197.78675 -197.78675 -0.00014699425 -0.00030200696 -6.9457173e-05 -6.9518616e-05 -197.78675 0 398100 -197.78675 -197.78675 -1.1455579e-05 -1.1163897e-05 -1.1095856e-05 -1.2106982e-05 -197.78675 0 398200 -197.78675 -197.78675 -1.0956469e-08 -1.1258846e-08 -2.6721983e-08 5.1114216e-09 -197.78675 0 398288 -197.78675 -197.78675 1.4485119e-09 1.6651798e-09 7.4441646e-10 1.9359395e-09 -197.78675 0 Loop time of 21.5771 on 1 procs for 1296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.78493562 -197.786754817 -197.786754817 Force two-norm initial, final = 0.535619 8.65409e-12 Force max component initial, final = 0.475687 6.21907e-12 Final line search alpha, max atom move = 1 6.21907e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 90.61 Neigh | 0.52605 | 0.52605 | 0.52605 | 0.0 | 2.44 Comm | 0.3646 | 0.3646 | 0.3646 | 0.0 | 1.69 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.20 Other | | 1.091 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 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 : 398288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398288 -197.73299 -197.73299 21.084881 -71.983276 1.9938631 133.24406 -197.73299 0 398300 -197.7341 -197.7341 20.682919 9.6738102 47.618786 4.7561614 -197.7341 0 398400 -197.73437 -197.73437 -1.8527845 -2.2512677 0.030876784 -3.3379627 -197.73437 0 398500 -197.73438 -197.73438 1.2016677 2.4165251 1.9468198 -0.7583417 -197.73438 0 398600 -197.73439 -197.73439 0.84384134 1.164851 0.65658508 0.71008791 -197.73439 0 398700 -197.73439 -197.73439 0.00057191381 0.0030426323 0.01147267 -0.012799561 -197.73439 0 398800 -197.73439 -197.73439 0.00026969267 0.0015662654 -0.00017597286 -0.0005812145 -197.73439 0 398900 -197.73439 -197.73439 0.0045300354 0.001628785 0.0047502619 0.0072110593 -197.73439 0 399000 -197.73439 -197.73439 3.411618e-06 2.0925941e-05 -2.4211317e-06 -8.2699554e-06 -197.73439 0 399012 -197.73439 -197.73439 7.4377611e-06 -0.00040903185 -0.00016580188 0.00059714701 -197.73439 0 Loop time of 12.5404 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 = -197.732994943 -197.734385943 -197.734385943 Force two-norm initial, final = 0.494272 2.39679e-06 Force max component initial, final = 0.428203 1.91872e-06 Final line search alpha, max atom move = 1 1.91872e-06 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 88.27 Neigh | 0.652 | 0.652 | 0.652 | 0.0 | 5.20 Comm | 0.20901 | 0.20901 | 0.20901 | 0.0 | 1.67 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.01 Other | | 0.6086 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399012 -197.68955 -197.68955 14.24922 -65.710941 5.0929727 103.36563 -197.68955 0 399100 -197.69052 -197.69052 -6.688069 -6.4109202 -7.4291885 -6.2240981 -197.69052 0 399200 -197.69055 -197.69055 -0.1433362 -0.1445898 -0.14263177 -0.14278703 -197.69055 0 399300 -197.69055 -197.69055 0.31990021 0.36549304 0.42343161 0.17077599 -197.69055 0 399400 -197.69055 -197.69055 -0.0036344973 0.0084004802 -0.011682933 -0.007621039 -197.69055 0 399500 -197.69055 -197.69055 -4.8338742e-06 7.25214e-06 6.4957286e-05 -8.6711048e-05 -197.69055 0 399600 -197.69055 -197.69055 -1.6540611e-06 -1.4604862e-06 -6.197501e-06 2.695804e-06 -197.69055 0 399700 -197.69055 -197.69055 1.046233e-07 1.2790625e-07 1.3859522e-07 4.7368423e-08 -197.69055 0 399800 -197.69055 -197.69055 1.3595258e-08 1.3457408e-08 9.6438969e-09 1.768447e-08 -197.69055 0 399900 -197.69055 -197.69055 6.2731603e-09 1.0079646e-08 9.8763484e-10 7.7521998e-09 -197.69055 0 400000 -197.69055 -197.69055 6.3849422e-10 8.651545e-11 4.777821e-10 1.3511851e-09 -197.69055 0 400002 -197.69055 -197.69055 1.2436345e-10 5.7644455e-10 -1.8760738e-10 -1.574682e-11 -197.69055 0 Loop time of 16.9734 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.689545993 -197.690548528 -197.690548528 Force two-norm initial, final = 0.40028 3.56684e-12 Force max component initial, final = 0.332238 1.85351e-12 Final line search alpha, max atom move = 1 1.85351e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.86 | 14.86 | 14.86 | 0.0 | 87.55 Neigh | 0.91342 | 0.91342 | 0.91342 | 0.0 | 5.38 Comm | 0.34593 | 0.34593 | 0.34593 | 0.0 | 2.04 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.01 Other | | 0.8513 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 170 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400002 -197.65665 -197.65665 15.26674 -42.902256 4.4892948 84.213181 -197.65665 0 400100 -197.65722 -197.65722 1.0550824 1.7200751 0.28971732 1.1554548 -197.65722 0 400200 -197.65722 -197.65722 0.035416385 0.038480784 0.023712381 0.044055989 -197.65722 0 400300 -197.65722 -197.65722 0.0026078797 0.00084921437 0.0043173773 0.0026570473 -197.65722 0 400400 -197.65722 -197.65722 -0.0015035869 0.0017652699 -0.0035500284 -0.0027260024 -197.65722 0 400456 -197.65722 -197.65722 9.0903437e-08 -1.4094224e-07 8.3676434e-08 3.2997612e-07 -197.65722 0 Loop time of 7.64496 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.656648722 -197.657218929 -197.657218929 Force two-norm initial, final = 0.30911 2.22753e-08 Force max component initial, final = 0.270731 5.35648e-09 Final line search alpha, max atom move = 0.5 2.67824e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8185 | 6.8185 | 6.8185 | 0.0 | 89.19 Neigh | 0.26407 | 0.26407 | 0.26407 | 0.0 | 3.45 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.93 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.4137 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23057 ave 23057 max 23057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23057 Ave neighs/atom = 198.767 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 : 400456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400456 -197.63489 -197.63489 6.9635367 -34.761421 0.46047651 55.191555 -197.63489 0 400500 -197.63512 -197.63512 1.5951706 0.067118208 0.7397057 3.9786877 -197.63512 0 400600 -197.63514 -197.63514 -0.60731691 0.037402104 -0.483331 -1.3760218 -197.63514 0 400700 -197.63514 -197.63514 0.024032568 0.0056743284 -0.027974849 0.094398226 -197.63514 0 400800 -197.63514 -197.63514 -0.29300436 -0.13275776 -0.2968857 -0.44936961 -197.63514 0 400900 -197.63514 -197.63514 0.01084893 -0.015854907 0.025463983 0.022937714 -197.63514 0 400909 -197.63514 -197.63514 0.006582289 0.012042608 0.0060063059 0.0016979535 -197.63514 0 Loop time of 7.87591 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.634885605 -197.635137456 -197.635137456 Force two-norm initial, final = 0.212874 4.49255e-05 Force max component initial, final = 0.177453 3.87262e-05 Final line search alpha, max atom move = 1 3.87262e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8396 | 6.8396 | 6.8396 | 0.0 | 86.84 Neigh | 0.53944 | 0.53944 | 0.53944 | 0.0 | 6.85 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 1.91 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.01 Other | | 0.3452 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23497 ave 23497 max 23497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23497 Ave neighs/atom = 202.56 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 : 400909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400909 -197.62477 -197.62477 4.4959326 -14.866628 1.3351838 27.019242 -197.62477 0 401000 -197.62483 -197.62483 0.081289748 0.10088811 -0.41860626 0.56158739 -197.62483 0 401100 -197.62483 -197.62483 -0.18186047 -0.1409733 -0.2685562 -0.13605191 -197.62483 0 401200 -197.62483 -197.62483 -0.044878433 -0.12984985 -0.10482867 0.10004322 -197.62483 0 401300 -197.62483 -197.62483 -0.082286591 -0.04067907 -0.14053888 -0.065641824 -197.62483 0 401400 -197.62483 -197.62483 -0.073887733 -0.023333209 -0.053391022 -0.14493897 -197.62483 0 401500 -197.62483 -197.62483 -0.073561225 -0.051276281 -0.034508225 -0.13489917 -197.62483 0 401600 -197.62483 -197.62483 -0.066143462 -0.035940542 -0.049592521 -0.11289732 -197.62483 0 401700 -197.62483 -197.62483 0.0004941434 -0.0066057556 0.0043106857 0.0037775001 -197.62483 0 401800 -197.62483 -197.62483 -0.0030552361 0.0056497566 -0.0061506662 -0.0086647988 -197.62483 0 401900 -197.62483 -197.62483 0.00091884822 0.00037497055 0.00087312532 0.0015084488 -197.62483 0 402000 -197.62483 -197.62483 1.9424465e-05 3.1028532e-05 4.5090129e-05 -1.7845265e-05 -197.62483 0 402091 -197.62483 -197.62483 -3.0612567e-09 -2.7149883e-08 -4.1105013e-08 5.9071125e-08 -197.62483 0 Loop time of 19.4167 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.624765749 -197.624827561 -197.624827561 Force two-norm initial, final = 0.1009 2.55372e-10 Force max component initial, final = 0.086878 1.89933e-10 Final line search alpha, max atom move = 1 1.89933e-10 Iterations, force evaluations = 1182 2363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.839 | 17.839 | 17.839 | 0.0 | 91.88 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.60 Comm | 0.24722 | 0.24722 | 0.24722 | 0.0 | 1.27 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 0.01 Other | | 1.21 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 402091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402091 -197.62688 -197.62688 13.707689 9.2481296 6.3327814 25.542154 -197.62688 0 402100 -197.62689 -197.62689 -6.9169305 -3.8792635 -7.2795004 -9.5920277 -197.62689 0 402200 -197.62691 -197.62691 0.27081506 0.40184225 0.40690315 0.0036997727 -197.62691 0 402300 -197.62691 -197.62691 -0.0029797735 0.019829942 0.23040045 -0.25916972 -197.62691 0 402400 -197.62691 -197.62691 0.074687288 0.23788501 -0.029086793 0.015263648 -197.62691 0 402500 -197.62691 -197.62691 0.00052203615 -0.00059157618 0.0012774595 0.00088022512 -197.62691 0 402600 -197.62691 -197.62691 1.9964217e-05 6.7320992e-06 0.0001639988 -0.00011083825 -197.62691 0 402700 -197.62691 -197.62691 1.6684124e-05 2.882069e-05 6.596359e-06 1.4635324e-05 -197.62691 0 402800 -197.62691 -197.62691 4.1342802e-08 2.2118569e-06 -5.0734123e-07 -1.5804872e-06 -197.62691 0 402900 -197.62691 -197.62691 1.8323988e-09 9.4608341e-09 -5.2792472e-09 1.3156096e-09 -197.62691 0 402930 -197.62691 -197.62691 -1.7478394e-08 -3.5839767e-08 -1.201363e-08 -4.5817867e-09 -197.62691 0 Loop time of 13.8638 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.626880118 -197.626907481 -197.626907481 Force two-norm initial, final = 0.0898888 1.28734e-10 Force max component initial, final = 0.0821316 1.15251e-10 Final line search alpha, max atom move = 1 1.15251e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 91.60 Neigh | 0.14525 | 0.14525 | 0.14525 | 0.0 | 1.05 Comm | 0.20246 | 0.20246 | 0.20246 | 0.0 | 1.46 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.15 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.01 Other | | 0.7951 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 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 : 402930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402930 -197.641 -197.641 2.05391 20.214189 4.7517809 -18.80424 -197.641 0 403000 -197.64107 -197.64107 0.026840831 -0.16453285 0.079033952 0.16602139 -197.64107 0 403100 -197.64107 -197.64107 0.49014247 0.45583138 0.28990946 0.72468657 -197.64107 0 403200 -197.64107 -197.64107 0.16446381 0.17950165 0.028666641 0.28522316 -197.64107 0 403300 -197.64107 -197.64107 -0.01894133 0.061572733 -0.014902254 -0.10349447 -197.64107 0 403400 -197.64107 -197.64107 -0.0017580264 -0.0085145693 0.12795527 -0.12471478 -197.64107 0 403500 -197.64107 -197.64107 -0.13426272 -0.13637483 -0.18109999 -0.085313342 -197.64107 0 403600 -197.64107 -197.64107 0.07601718 0.075794845 0.030163511 0.12209318 -197.64107 0 403700 -197.64107 -197.64107 -0.033187064 -0.0017816107 -0.050015716 -0.047763866 -197.64107 0 403800 -197.64107 -197.64107 -0.00050774807 -0.00035755388 -0.00072137399 -0.00044431634 -197.64107 0 403900 -197.64107 -197.64107 -0.00018254722 -9.7334818e-05 -0.00020501338 -0.00024529346 -197.64107 0 404000 -197.64107 -197.64107 -2.4878665e-06 -4.0023476e-06 -9.8327342e-07 -2.4779784e-06 -197.64107 0 404100 -197.64107 -197.64107 -5.7191222e-10 -4.6094294e-10 -2.2286702e-09 9.7387643e-10 -197.64107 0 404124 -197.64107 -197.64107 4.1347876e-10 6.6819598e-10 6.693295e-10 -9.7089211e-11 -197.64107 0 Loop time of 19.5132 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.64099978 -197.641073344 -197.641073344 Force two-norm initial, final = 0.0923766 5.78805e-12 Force max component initial, final = 0.065005 2.15246e-12 Final line search alpha, max atom move = 1 2.15246e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.982 | 17.982 | 17.982 | 0.0 | 92.15 Neigh | 0.077476 | 0.077476 | 0.077476 | 0.0 | 0.40 Comm | 0.45161 | 0.45161 | 0.45161 | 0.0 | 2.31 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.02276 | 0.02276 | 0.02276 | 0.0 | 0.12 Other | | 0.9787 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 404124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404124 -197.66656 -197.66656 -3.2066641 37.763776 -1.740014 -45.643754 -197.66656 0 404200 -197.66681 -197.66681 -1.2226491 -0.5334185 -0.70703202 -2.4274968 -197.66681 0 404300 -197.66681 -197.66681 0.65227548 1.0120122 0.42444012 0.52037411 -197.66681 0 404400 -197.66681 -197.66681 0.10018257 0.11185604 0.10457723 0.084114446 -197.66681 0 404500 -197.66682 -197.66682 -0.0038157025 0.0062248461 -0.022770386 0.0050984322 -197.66682 0 404600 -197.66682 -197.66682 0.00087572435 0.0017824746 -0.00018824724 0.0010329457 -197.66682 0 404700 -197.66682 -197.66682 0.00070427866 0.00062835957 0.00080078162 0.0006836948 -197.66682 0 404800 -197.66682 -197.66682 7.887339e-06 7.7986398e-06 1.0143623e-05 5.7197537e-06 -197.66682 0 404900 -197.66682 -197.66682 -1.4689555e-07 7.6561143e-08 2.8941582e-07 -8.066636e-07 -197.66682 0 404944 -197.66682 -197.66682 1.2716661e-07 1.7664881e-07 1.230986e-07 8.1752424e-08 -197.66682 0 Loop time of 13.5886 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 = -197.666555997 -197.66681529 -197.66681529 Force two-norm initial, final = 0.194163 7.41552e-10 Force max component initial, final = 0.146782 5.67979e-10 Final line search alpha, max atom move = 1 5.67979e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 90.62 Neigh | 0.26161 | 0.26161 | 0.26161 | 0.0 | 1.93 Comm | 0.31337 | 0.31337 | 0.31337 | 0.0 | 2.31 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.6975 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 404944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404944 -197.70191 -197.70191 -16.309815 39.5207 -2.1430752 -86.30707 -197.70191 0 405000 -197.70246 -197.70246 1.3440421 2.6252647 5.3993239 -3.9924625 -197.70246 0 405100 -197.70252 -197.70252 -3.6001958 -3.1473884 -4.2638015 -3.3893975 -197.70252 0 405200 -197.70252 -197.70252 -1.2988024 -1.3920916 -1.6142177 -0.89009804 -197.70252 0 405300 -197.70252 -197.70252 -0.38105728 -0.18095718 -0.28356511 -0.67864956 -197.70252 0 405400 -197.70252 -197.70252 -0.0070767854 -0.034634186 0.042473901 -0.029070071 -197.70252 0 405500 -197.70252 -197.70252 -0.00093453594 -0.0003640624 -0.0013684443 -0.0010711011 -197.70252 0 405540 -197.70252 -197.70252 -1.5244546e-05 -2.274436e-05 2.0424627e-05 -4.3413904e-05 -197.70252 0 Loop time of 10.8509 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.70191459 -197.70252412 -197.70252412 Force two-norm initial, final = 0.310293 3.71431e-07 Force max component initial, final = 0.277537 1.39617e-07 Final line search alpha, max atom move = 1 1.39617e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0293 | 9.0293 | 9.0293 | 0.0 | 83.21 Neigh | 1.1639 | 1.1639 | 1.1639 | 0.0 | 10.73 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 1.31 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.5141 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 Neighbor list builds = 224 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405540 -197.74615 -197.74615 -19.813458 50.669814 -1.9755339 -108.13465 -197.74615 0 405600 -197.74705 -197.74705 -1.7279038 -3.4353644 -8.3534603 6.6051131 -197.74705 0 405700 -197.74712 -197.74712 -2.7487073 -5.3429099 -3.2816998 0.37848773 -197.74712 0 405800 -197.74714 -197.74714 -0.6046158 -0.53190005 -0.95075406 -0.33119329 -197.74714 0 405900 -197.74714 -197.74714 -0.39783451 0.24324316 0.09532409 -1.5320708 -197.74714 0 406000 -197.74714 -197.74714 0.026262732 0.041659932 -0.00017561323 0.037303875 -197.74714 0 406100 -197.74714 -197.74714 0.064809882 0.056813293 0.071966573 0.065649779 -197.74714 0 406200 -197.74714 -197.74714 0.00016876281 0.00023478943 -0.0014715768 0.0017430758 -197.74714 0 406300 -197.74714 -197.74714 0.00020297588 -0.0037079394 0.0031532915 0.0011635756 -197.74714 0 406337 -197.74714 -197.74714 0.00060915011 0.00065716076 0.00028046899 0.00088982057 -197.74714 0 Loop time of 14.3759 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 = -197.746154976 -197.747137245 -197.747137245 Force two-norm initial, final = 0.390334 4.22623e-06 Force max component initial, final = 0.347682 2.86133e-06 Final line search alpha, max atom move = 1 2.86133e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 84.49 Neigh | 1.2219 | 1.2219 | 1.2219 | 0.0 | 8.50 Comm | 0.35824 | 0.35824 | 0.35824 | 0.0 | 2.49 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.01 Other | | 0.6476 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 252 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406337 -197.79786 -197.79786 -25.641969 56.572794 -6.8255459 -126.67315 -197.79786 0 406400 -197.79934 -197.79934 1.5394467 1.5352737 -0.028582226 3.1116488 -197.79934 0 406500 -197.79941 -197.79941 0.71136055 -1.3435183 0.92311467 2.5544853 -197.79941 0 406600 -197.79942 -197.79942 0.43304326 0.14232895 -0.53829366 1.6950945 -197.79942 0 406700 -197.79942 -197.79942 0.0030412208 0.089699043 -0.16551606 0.084940679 -197.79942 0 406800 -197.79942 -197.79942 0.068175319 0.12798952 0.096272893 -0.019736455 -197.79942 0 406900 -197.79942 -197.79942 -0.098218013 -0.083348969 0.017407749 -0.22871282 -197.79942 0 407000 -197.79942 -197.79942 -0.039395819 -0.069309267 -0.041412073 -0.0074661183 -197.79942 0 407100 -197.79942 -197.79942 -0.055360588 -0.05652963 -0.073100026 -0.036452106 -197.79942 0 407108 -197.79942 -197.79942 0.0089069989 0.0028059409 0.016305715 0.0076093408 -197.79942 0 Loop time of 13.5342 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.797858852 -197.799424886 -197.799424886 Force two-norm initial, final = 0.454139 6.42753e-05 Force max component initial, final = 0.407224 5.24091e-05 Final line search alpha, max atom move = 1 5.24091e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.473 | 11.473 | 11.473 | 0.0 | 84.77 Neigh | 0.95583 | 0.95583 | 0.95583 | 0.0 | 7.06 Comm | 0.26271 | 0.26271 | 0.26271 | 0.0 | 1.94 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.8412 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 194 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407108 -197.85693 -197.85693 -31.741374 65.677783 0.58234901 -161.48425 -197.85693 0 407200 -197.85896 -197.85896 4.8500989 14.511991 4.1865557 -4.14825 -197.85896 0 407300 -197.85904 -197.85904 -1.8774654 -0.31276725 -0.52863685 -4.7909922 -197.85904 0 407400 -197.85904 -197.85904 0.049018985 0.11241295 0.14041817 -0.10577417 -197.85904 0 407500 -197.85905 -197.85905 -0.0085660516 -0.077121153 0.02174317 0.029679828 -197.85905 0 407600 -197.85905 -197.85905 0.005404152 0.06289621 -0.021100924 -0.02558283 -197.85905 0 407700 -197.85905 -197.85905 0.01304604 0.0015680423 0.018090828 0.01947925 -197.85905 0 407800 -197.85905 -197.85905 -0.0074218167 -0.080992861 0.031059266 0.027668145 -197.85905 0 407851 -197.85905 -197.85905 -0.0027092549 -0.002495229 -0.001655461 -0.0039770745 -197.85905 0 Loop time of 13.5016 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856925692 -197.859045532 -197.859045532 Force two-norm initial, final = 0.567954 2.30402e-05 Force max component initial, final = 0.518981 1.27834e-05 Final line search alpha, max atom move = 1 1.27834e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 83.18 Neigh | 1.1196 | 1.1196 | 1.1196 | 0.0 | 8.29 Comm | 0.37115 | 0.37115 | 0.37115 | 0.0 | 2.75 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.01 Other | | 0.7779 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 244 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407851 -197.92112 -197.92112 -33.807037 60.9302 1.4634613 -163.81477 -197.92112 0 407900 -197.92314 -197.92314 9.4363818 16.924761 12.914571 -1.5301858 -197.92314 0 408000 -197.92333 -197.92333 6.0720614 7.3276032 6.1190161 4.7695649 -197.92333 0 408100 -197.92334 -197.92334 0.20645327 -0.014235264 -0.0057913024 0.63938638 -197.92334 0 408200 -197.92335 -197.92335 0.10654903 0.43382405 0.07081774 -0.18499469 -197.92335 0 408300 -197.92335 -197.92335 0.0092352607 0.019579655 0.02983191 -0.021705783 -197.92335 0 408400 -197.92335 -197.92335 0.00042493348 0.0025973332 -0.00035632049 -0.00096621226 -197.92335 0 408479 -197.92335 -197.92335 -0.0032608891 0.00080672962 -0.0074560051 -0.0031333918 -197.92335 0 Loop time of 11.2861 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.921121459 -197.923345832 -197.923345832 Force two-norm initial, final = 0.570315 2.62005e-05 Force max component initial, final = 0.526286 2.39489e-05 Final line search alpha, max atom move = 1 2.39489e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5802 | 9.5802 | 9.5802 | 0.0 | 84.89 Neigh | 0.93358 | 0.93358 | 0.93358 | 0.0 | 8.27 Comm | 0.30197 | 0.30197 | 0.30197 | 0.0 | 2.68 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.01 Other | | 0.4688 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23217 ave 23217 max 23217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23217 Ave neighs/atom = 200.147 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408479 -197.98629 -197.98629 -31.037363 56.643522 0.61928419 -150.3749 -197.98629 0 408500 -197.98804 -197.98804 4.106083 3.1927616 3.5877201 5.5377675 -197.98804 0 408600 -197.98834 -197.98834 -3.3367718 -2.3499926 -3.1147544 -4.5455686 -197.98834 0 408700 -197.98835 -197.98835 0.26658777 0.6381264 -0.26578249 0.42741941 -197.98835 0 408800 -197.98835 -197.98835 0.34831037 0.55410829 0.14201725 0.34880557 -197.98835 0 408900 -197.98835 -197.98835 0.052837404 0.035314079 0.066197195 0.057000937 -197.98835 0 409000 -197.98835 -197.98835 -0.00018192906 0.00056769511 -0.0032811788 0.0021676965 -197.98835 0 409029 -197.98835 -197.98835 0.00024081368 -0.00020162699 0.00076706068 0.00015700736 -197.98835 0 Loop time of 9.75102 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 = -197.986289889 -197.988346898 -197.988346898 Force two-norm initial, final = 0.525583 2.74022e-06 Force max component initial, final = 0.482978 2.46329e-06 Final line search alpha, max atom move = 1 2.46329e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5232 | 8.5232 | 8.5232 | 0.0 | 87.41 Neigh | 0.63091 | 0.63091 | 0.63091 | 0.0 | 6.47 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 2.09 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.01 Other | | 0.3918 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 138 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 : 409029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409029 -198.04803 -198.04803 -35.37136 50.872463 4.9113729 -161.89792 -198.04803 0 409100 -198.05003 -198.05003 -3.3281778 -0.50961654 -4.1285159 -5.346401 -198.05003 0 409200 -198.0501 -198.0501 -2.6555436 -2.0285552 -0.71725902 -5.2208165 -198.0501 0 409300 -198.05011 -198.05011 0.055354488 -0.1106792 -0.1635121 0.44025477 -198.05011 0 409400 -198.05011 -198.05011 -0.047886663 0.034073821 -0.067657516 -0.11007629 -198.05011 0 409500 -198.05011 -198.05011 -0.0042957526 -0.0013027216 0.0049906442 -0.01657518 -198.05011 0 409600 -198.05011 -198.05011 -0.020970338 -0.014808554 -0.036442718 -0.011659744 -198.05011 0 409700 -198.05011 -198.05011 -1.8307089e-05 3.2989399e-06 1.266337e-06 -5.9486545e-05 -198.05011 0 409780 -198.05011 -198.05011 -1.0919351e-07 2.0156692e-06 -2.2809316e-06 -6.2318134e-08 -198.05011 0 Loop time of 13.4663 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048031194 -198.05011209 -198.05011209 Force two-norm initial, final = 0.553406 4.64263e-08 Force max component initial, final = 0.519871 1.24561e-08 Final line search alpha, max atom move = 1 1.24561e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.297 | 11.297 | 11.297 | 0.0 | 83.89 Neigh | 1.2369 | 1.2369 | 1.2369 | 0.0 | 9.19 Comm | 0.25629 | 0.25629 | 0.25629 | 0.0 | 1.90 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.01 Other | | 0.6744 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 241 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409780 -198.10265 -198.10265 -31.947765 38.415646 9.931851 -144.19079 -198.10265 0 409800 -198.10406 -198.10406 8.8761181 -9.7391642 -14.116969 50.484487 -198.10406 0 409900 -198.1043 -198.1043 -8.7635096 -7.4267339 -10.142353 -8.7214422 -198.1043 0 410000 -198.10431 -198.10431 0.1193191 0.16276084 0.14540908 0.049787389 -198.10431 0 410100 -198.10431 -198.10431 0.29369905 0.606027 0.17934203 0.095728116 -198.10431 0 410200 -198.10432 -198.10432 0.23458396 0.24467261 0.06544443 0.39363484 -198.10432 0 410300 -198.10432 -198.10432 -0.016806984 -0.12583562 -0.21714027 0.29255494 -198.10432 0 410400 -198.10432 -198.10432 -0.034514795 -0.1062854 -0.036054415 0.038795427 -198.10432 0 410500 -198.10432 -198.10432 -0.0055870089 -0.085521966 0.069110982 -0.00035004305 -198.10432 0 410546 -198.10432 -198.10432 0.014059238 0.019873187 0.0022860718 0.020018457 -198.10432 0 Loop time of 13.4606 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.102652144 -198.104315812 -198.104315812 Force two-norm initial, final = 0.487436 9.26696e-05 Force max component initial, final = 0.462898 6.42786e-05 Final line search alpha, max atom move = 1 6.42786e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.651 | 11.651 | 11.651 | 0.0 | 86.55 Neigh | 0.77957 | 0.77957 | 0.77957 | 0.0 | 5.79 Comm | 0.33095 | 0.33095 | 0.33095 | 0.0 | 2.46 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.01 Other | | 0.6975 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410546 -198.14636 -198.14636 -12.237236 33.407081 21.083223 -91.202013 -198.14636 0 410600 -198.14714 -198.14714 -4.7063353 -10.101383 -3.7470714 -0.27055124 -198.14714 0 410700 -198.14721 -198.14721 0.42637963 0.53693557 0.55797089 0.18423243 -198.14721 0 410800 -198.14721 -198.14721 0.13772894 0.071896457 0.27292868 0.068361683 -198.14721 0 410900 -198.14721 -198.14721 -0.30727135 -0.34713852 -0.29222837 -0.28244716 -198.14721 0 411000 -198.14722 -198.14722 0.0030348489 0.0027522771 0.0085276248 -0.0021753551 -198.14722 0 411007 -198.14722 -198.14722 -0.0055684484 -0.0078415695 -0.0037114954 -0.0051522804 -198.14722 0 Loop time of 8.46248 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 = -198.146355914 -198.147215244 -198.147215244 Force two-norm initial, final = 0.325487 3.25341e-05 Force max component initial, final = 0.292724 2.51623e-05 Final line search alpha, max atom move = 1 2.51623e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1726 | 7.1726 | 7.1726 | 0.0 | 84.76 Neigh | 0.76994 | 0.76994 | 0.76994 | 0.0 | 9.10 Comm | 0.12443 | 0.12443 | 0.12443 | 0.0 | 1.47 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.3944 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411007 -198.17499 -198.17499 -5.9937686 12.918221 27.06595 -57.965477 -198.17499 0 411100 -198.17534 -198.17534 1.0849307 -0.30444254 -0.08677283 3.6460074 -198.17534 0 411200 -198.17535 -198.17535 0.062621482 -0.061167242 -0.034190607 0.2832223 -198.17535 0 411300 -198.17535 -198.17535 -0.077931158 -0.013243552 0.206659 -0.42720892 -198.17535 0 411400 -198.17535 -198.17535 0.016952175 0.015302549 0.028425822 0.0071281536 -198.17535 0 411500 -198.17535 -198.17535 0.00047948264 0.00035758662 -5.0182962e-05 0.0011310443 -198.17535 0 411547 -198.17535 -198.17535 -0.0012580952 0.001562978 -0.0017996082 -0.0035376554 -198.17535 0 Loop time of 9.38537 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 = -198.17498671 -198.175346112 -198.175346112 Force two-norm initial, final = 0.213711 1.40032e-05 Force max component initial, final = 0.186031 1.13551e-05 Final line search alpha, max atom move = 1 1.13551e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2166 | 8.2166 | 8.2166 | 0.0 | 87.55 Neigh | 0.45432 | 0.45432 | 0.45432 | 0.0 | 4.84 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 1.44 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.23 Other | | 0.5573 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 411547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411547 -198.18675 -198.18675 -7.8825563 -19.812651 28.629767 -32.464784 -198.18675 0 411600 -198.18684 -198.18684 0.33689744 0.34743752 0.28494105 0.37831374 -198.18684 0 411700 -198.18685 -198.18685 -0.0054236277 0.2869361 0.00074398407 -0.30395097 -198.18685 0 411800 -198.18685 -198.18685 -0.042496791 -0.050269607 -0.025908025 -0.051312742 -198.18685 0 411900 -198.18685 -198.18685 0.00033445174 -0.00072183479 0.0037263279 -0.0020011379 -198.18685 0 412000 -198.18685 -198.18685 1.6737377e-05 -0.00019487935 5.5086389e-05 0.00019000509 -198.18685 0 412100 -198.18685 -198.18685 2.0590392e-07 2.6270878e-07 -7.3944196e-07 1.0944449e-06 -198.18685 0 412106 -198.18685 -198.18685 2.0731252e-07 9.0440475e-08 1.8911385e-07 3.4238323e-07 -198.18685 0 Loop time of 9.30494 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186747869 -198.186845465 -198.186845465 Force two-norm initial, final = 0.154043 4.69048e-09 Force max component initial, final = 0.104186 1.09883e-09 Final line search alpha, max atom move = 1 1.09883e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.409 | 8.409 | 8.409 | 0.0 | 90.37 Neigh | 0.15833 | 0.15833 | 0.15833 | 0.0 | 1.70 Comm | 0.22525 | 0.22525 | 0.22525 | 0.0 | 2.42 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.5109 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 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 : 412106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412106 -198.18221 -198.18221 -10.157655 -46.579223 18.578406 -2.4721489 -198.18221 0 412200 -198.18224 -198.18224 -0.060841644 -0.6829563 -0.014315412 0.51474678 -198.18224 0 412300 -198.18224 -198.18224 0.21881648 0.16217201 0.02321968 0.47105775 -198.18224 0 412400 -198.18224 -198.18224 0.013240108 0.046851427 0.032135992 -0.039267096 -198.18224 0 412500 -198.18224 -198.18224 -0.0038827615 -0.0032611713 -0.0042038365 -0.0041832768 -198.18224 0 412600 -198.18224 -198.18224 -6.5836711e-06 6.871512e-05 -0.00010876176 2.0295625e-05 -198.18224 0 412700 -198.18224 -198.18224 -8.3131398e-09 -1.324183e-07 5.4893613e-08 5.2585271e-08 -198.18224 0 412800 -198.18224 -198.18224 -3.8824525e-09 1.7264081e-08 -1.6671738e-08 -1.2239701e-08 -198.18224 0 412900 -198.18224 -198.18224 -2.6677283e-09 -8.4905906e-09 2.9638635e-10 1.9101937e-10 -198.18224 0 412948 -198.18224 -198.18224 3.6473351e-09 4.1865212e-09 1.9485263e-09 4.8069577e-09 -198.18224 0 Loop time of 13.8194 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 = -198.182208997 -198.182236465 -198.182236465 Force two-norm initial, final = 0.161322 2.14618e-11 Force max component initial, final = 0.149475 1.54247e-11 Final line search alpha, max atom move = 1 1.54247e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 93.27 Neigh | 0.025334 | 0.025334 | 0.025334 | 0.0 | 0.18 Comm | 0.26175 | 0.26175 | 0.26175 | 0.0 | 1.89 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.01 Other | | 0.6408 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 412948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412948 -198.16328 -198.16328 -1.169505 -61.445018 21.571231 36.365272 -198.16328 0 413000 -198.16346 -198.16346 -2.8216503 -3.9618522 -2.2741195 -2.2289792 -198.16346 0 413100 -198.16348 -198.16348 0.51252005 0.80969987 -0.37281625 1.1006765 -198.16348 0 413200 -198.16348 -198.16348 0.13419507 0.18377417 0.12698872 0.091822325 -198.16348 0 413300 -198.16348 -198.16348 0.07039904 0.012135181 0.15366889 0.045393049 -198.16348 0 413400 -198.16348 -198.16348 -0.0010438187 -0.0020818058 0.00015840986 -0.0012080601 -198.16348 0 413500 -198.16348 -198.16348 0.00010226779 0.00012546351 2.0848852e-05 0.00016049102 -198.16348 0 413600 -198.16348 -198.16348 1.5670265e-07 1.7005779e-06 -7.8998242e-07 -4.4048752e-07 -198.16348 0 413700 -198.16348 -198.16348 5.0091485e-09 4.0384585e-08 -3.9234962e-09 -2.1433643e-08 -198.16348 0 413800 -198.16348 -198.16348 3.0105706e-08 2.0775679e-08 7.6572407e-09 6.18842e-08 -198.16348 0 413803 -198.16348 -198.16348 1.0465463e-08 7.0331723e-09 1.5407138e-08 8.9560792e-09 -198.16348 0 Loop time of 14.4423 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 = -198.163282909 -198.163480264 -198.163480264 Force two-norm initial, final = 0.241154 6.24184e-11 Force max component initial, final = 0.197168 4.94324e-11 Final line search alpha, max atom move = 1 4.94324e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 90.83 Neigh | 0.2985 | 0.2985 | 0.2985 | 0.0 | 2.07 Comm | 0.268 | 0.268 | 0.268 | 0.0 | 1.86 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 0.7553 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 197.655 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 : 413803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413803 -198.13239 -198.13239 13.309052 -68.323759 37.58152 70.669394 -198.13239 0 413900 -198.1329 -198.1329 -1.9472299 1.5940765 -8.794161 1.3583947 -198.1329 0 414000 -198.13291 -198.13291 -0.43161021 -0.464148 -0.80827043 -0.022412185 -198.13291 0 414100 -198.13291 -198.13291 0.051148776 0.11647218 0.066166301 -0.029192151 -198.13291 0 414200 -198.13291 -198.13291 -0.021076336 0.029479812 -0.067028159 -0.025680661 -198.13291 0 414300 -198.13291 -198.13291 -0.0038761148 -0.0057455292 -0.0035593893 -0.0023234259 -198.13291 0 414400 -198.13291 -198.13291 -4.4977407e-05 -5.008661e-05 -5.0014306e-05 -3.4831303e-05 -198.13291 0 414433 -198.13291 -198.13291 7.0471084e-06 -2.6031065e-06 -9.404171e-06 3.3148603e-05 -198.13291 0 Loop time of 10.7633 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132393163 -198.13291144 -198.13291144 Force two-norm initial, final = 0.341162 1.14616e-07 Force max component initial, final = 0.226767 1.06356e-07 Final line search alpha, max atom move = 1 1.06356e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4995 | 9.4995 | 9.4995 | 0.0 | 88.26 Neigh | 0.45136 | 0.45136 | 0.45136 | 0.0 | 4.19 Comm | 0.22437 | 0.22437 | 0.22437 | 0.0 | 2.08 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.20 Other | | 0.5662 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 88 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 : 414433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414433 -198.10177 -198.10177 25.876792 0.15822157 -5.6560336 83.128188 -198.10177 0 414500 -198.10226 -198.10226 -7.1999683 -5.1908878 -9.6254062 -6.783611 -198.10226 0 414600 -198.10231 -198.10231 3.4726908 4.2319101 3.0633405 3.122822 -198.10231 0 414700 -198.10232 -198.10232 1.2869649 0.4362965 -0.12706692 3.5516651 -198.10232 0 414800 -198.10232 -198.10232 -0.0094843522 -0.013553956 -0.0080416088 -0.0068574915 -198.10232 0 414900 -198.10232 -198.10232 -0.00093889361 -0.0041757181 0.00039339243 0.00096564479 -198.10232 0 415000 -198.10232 -198.10232 -0.00019009401 -0.00023201965 -0.00028405547 -5.4206918e-05 -198.10232 0 415094 -198.10232 -198.10232 -2.6593232e-05 3.9238186e-06 -1.5352724e-05 -6.8350791e-05 -198.10232 0 Loop time of 12.4547 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.101774887 -198.102322897 -198.102322897 Force two-norm initial, final = 0.271948 2.49635e-07 Force max component initial, final = 0.266769 2.19332e-07 Final line search alpha, max atom move = 1 2.19332e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 80.76 Neigh | 1.4142 | 1.4142 | 1.4142 | 0.0 | 11.35 Comm | 0.32361 | 0.32361 | 0.32361 | 0.0 | 2.60 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.657 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 302 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415094 -198.05803 -198.05803 7.3329811 -86.48164 20.008541 88.472043 -198.05803 0 415100 -198.05862 -198.05862 -1.0654418 1.7703218 1.3227348 -6.2893822 -198.05862 0 415200 -198.05891 -198.05891 1.5505868 -0.89428459 1.1392157 4.4068293 -198.05891 0 415300 -198.05892 -198.05892 -0.050500023 0.87751213 -0.17568668 -0.85332552 -198.05892 0 415400 -198.05892 -198.05892 -0.017234414 -0.0148727 -0.025003307 -0.011827236 -198.05892 0 415500 -198.05892 -198.05892 0.028658727 -0.031203156 0.051523318 0.065656018 -198.05892 0 415600 -198.05892 -198.05892 0.0004671239 0.00079446171 0.00016570532 0.00044120468 -198.05892 0 415700 -198.05892 -198.05892 3.0360782e-05 3.705011e-05 1.6951678e-05 3.7080557e-05 -198.05892 0 415753 -198.05892 -198.05892 -1.8016445e-07 1.8356829e-07 -6.8894651e-07 -3.5115126e-08 -198.05892 0 Loop time of 11.2017 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.058032612 -198.058917377 -198.058917377 Force two-norm initial, final = 0.407646 2.6659e-09 Force max component initial, final = 0.283964 2.21108e-09 Final line search alpha, max atom move = 1 2.21108e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9743 | 9.9743 | 9.9743 | 0.0 | 89.04 Neigh | 0.40156 | 0.40156 | 0.40156 | 0.0 | 3.58 Comm | 0.20976 | 0.20976 | 0.20976 | 0.0 | 1.87 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.01 Other | | 0.6144 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 415753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415753 -198.01209 -198.01209 11.595627 -81.506992 20.36546 95.928413 -198.01209 0 415800 -198.01298 -198.01298 0.7277104 1.3409129 4.6490789 -3.8068606 -198.01298 0 415900 -198.01303 -198.01303 1.5114981 3.6068873 3.9433532 -3.0157464 -198.01303 0 416000 -198.01303 -198.01303 0.94040493 0.14568903 0.54406039 2.1314654 -198.01303 0 416100 -198.01304 -198.01304 -0.33095995 -0.4538871 -0.42161637 -0.11737639 -198.01304 0 416200 -198.01304 -198.01304 0.0073695123 0.0039682593 -0.01850805 0.036648328 -198.01304 0 416300 -198.01304 -198.01304 -0.00063375261 -0.0055388844 -0.016060914 0.019698541 -198.01304 0 416400 -198.01304 -198.01304 0.0022895488 0.015424108 0.0093267065 -0.017882169 -198.01304 0 416500 -198.01304 -198.01304 -0.0063562523 -0.0065862092 -0.0059737462 -0.0065088015 -198.01304 0 416600 -198.01304 -198.01304 -4.3389794e-07 -2.7538565e-07 -4.0722568e-07 -6.1908249e-07 -198.01304 0 416674 -198.01304 -198.01304 -4.0406164e-08 -8.3325437e-08 -2.9825539e-08 -8.0675159e-09 -198.01304 0 Loop time of 16.2533 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.012088083 -198.013035908 -198.013035908 Force two-norm initial, final = 0.41537 2.9128e-10 Force max component initial, final = 0.307925 2.67577e-10 Final line search alpha, max atom move = 1 2.67577e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 86.15 Neigh | 1.0659 | 1.0659 | 1.0659 | 0.0 | 6.56 Comm | 0.33064 | 0.33064 | 0.33064 | 0.0 | 2.03 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.14 Other | | 0.832 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 206 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416674 -197.96796 -197.96796 22.834782 -56.573426 18.67358 106.40419 -197.96796 0 416700 -197.96884 -197.96884 -2.692382 -5.985751 -6.7162921 4.6248972 -197.96884 0 416800 -197.96896 -197.96896 -6.2169305 -6.7071325 -4.3321928 -7.6114662 -197.96896 0 416900 -197.96898 -197.96898 0.51256936 0.49933155 0.84861015 0.18976638 -197.96898 0 417000 -197.96898 -197.96898 -0.13919389 -0.16351642 0.01206951 -0.26613475 -197.96898 0 417100 -197.96898 -197.96898 0.062739753 0.030150966 0.0035488381 0.15451946 -197.96898 0 417200 -197.96898 -197.96898 -0.030308281 -0.030467674 -0.03636536 -0.02409181 -197.96898 0 417300 -197.96898 -197.96898 0.044236343 0.072201209 0.037904873 0.022602947 -197.96898 0 417400 -197.96898 -197.96898 -0.00020491647 -0.0010209663 -0.00094249547 0.0013487123 -197.96898 0 417500 -197.96898 -197.96898 -4.4454702e-06 -4.1672118e-06 -5.2768694e-06 -3.8923294e-06 -197.96898 0 417600 -197.96898 -197.96898 1.8679296e-08 6.3288904e-08 1.0574427e-07 -1.1299528e-07 -197.96898 0 417604 -197.96898 -197.96898 2.1384337e-08 3.5214198e-08 -8.8177462e-08 1.1711628e-07 -197.96898 0 Loop time of 16.3713 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.967961547 -197.968983043 -197.968983043 Force two-norm initial, final = 0.397848 4.88306e-10 Force max component initial, final = 0.34158 3.7593e-10 Final line search alpha, max atom move = 1 3.7593e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.061 | 14.061 | 14.061 | 0.0 | 85.89 Neigh | 1.0353 | 1.0353 | 1.0353 | 0.0 | 6.32 Comm | 0.36281 | 0.36281 | 0.36281 | 0.0 | 2.22 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.018261 | 0.018261 | 0.018261 | 0.0 | 0.11 Other | | 0.8935 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 200 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417604 -197.92838 -197.92838 18.032128 -54.781111 13.083305 95.79419 -197.92838 0 417700 -197.92915 -197.92915 -2.5498863 -1.0953764 -4.8593223 -1.6949601 -197.92915 0 417800 -197.92917 -197.92917 0.087325081 -0.10042025 -0.16564422 0.52803971 -197.92917 0 417900 -197.92917 -197.92917 -0.0051916926 -0.0074324043 -0.13268553 0.12454286 -197.92917 0 418000 -197.92917 -197.92917 -0.0066929373 -0.00051650551 -0.023291844 0.0037295373 -197.92917 0 418100 -197.92917 -197.92917 -3.9349592e-05 -6.4572239e-05 9.6966973e-05 -0.00015044351 -197.92917 0 418200 -197.92917 -197.92917 -5.8692342e-06 -9.6347084e-06 -2.2258653e-06 -5.7471289e-06 -197.92917 0 418300 -197.92917 -197.92917 -8.3539124e-09 -1.0407716e-07 6.4073005e-08 1.4942414e-08 -197.92917 0 418400 -197.92917 -197.92917 -9.7652532e-09 -3.9378616e-08 -1.284988e-08 2.2932737e-08 -197.92917 0 418491 -197.92917 -197.92917 2.8178198e-09 3.234781e-09 3.4418848e-09 1.7767936e-09 -197.92917 0 Loop time of 15.1028 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.928376796 -197.929167033 -197.929167033 Force two-norm initial, final = 0.362377 1.75976e-11 Force max component initial, final = 0.307579 1.10519e-11 Final line search alpha, max atom move = 1 1.10519e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 88.94 Neigh | 0.39604 | 0.39604 | 0.39604 | 0.0 | 2.62 Comm | 0.2515 | 0.2515 | 0.2515 | 0.0 | 1.67 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.01 Other | | 1.02 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 418491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418491 -197.89534 -197.89534 24.253561 -54.821791 26.122858 101.45962 -197.89534 0 418500 -197.89582 -197.89582 -2.4922843 -1.9492992 -3.6252604 -1.9022934 -197.89582 0 418600 -197.89604 -197.89604 -0.12794308 1.240427 -3.2315046 1.6072484 -197.89604 0 418700 -197.89606 -197.89606 0.1070327 0.24637721 0.681066 -0.60634512 -197.89606 0 418800 -197.89606 -197.89606 -0.36102736 -0.05871948 -0.092280938 -0.93208166 -197.89606 0 418900 -197.89606 -197.89606 -0.063595916 0.1120567 -0.45685189 0.15400745 -197.89606 0 419000 -197.89606 -197.89606 0.030403352 0.033929767 0.022660488 0.034619802 -197.89606 0 419100 -197.89606 -197.89606 0.022966234 0.018558052 0.045815333 0.0045253171 -197.89606 0 419200 -197.89606 -197.89606 0.008146704 0.02858582 0.020870665 -0.025016373 -197.89606 0 419300 -197.89606 -197.89606 0.0014046091 -0.00060017173 0.00016980471 0.0046441944 -197.89606 0 419400 -197.89606 -197.89606 -0.0001577981 0.00020979954 -0.00015109893 -0.00053209493 -197.89606 0 419437 -197.89606 -197.89606 1.1273016e-05 4.7192106e-05 -2.8061119e-05 1.4688061e-05 -197.89606 0 Loop time of 16.1197 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.895335891 -197.896059996 -197.896059996 Force two-norm initial, final = 0.383569 1.90132e-07 Force max component initial, final = 0.325811 1.51603e-07 Final line search alpha, max atom move = 1 1.51603e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 88.25 Neigh | 0.59965 | 0.59965 | 0.59965 | 0.0 | 3.72 Comm | 0.28017 | 0.28017 | 0.28017 | 0.0 | 1.74 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.13 Modify | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.01 Other | | 0.9909 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419437 -197.87184 -197.87184 13.718739 -41.742876 18.97615 63.922943 -197.87184 0 419500 -197.87219 -197.87219 -4.3373422 -2.5621133 -2.8177806 -7.6321327 -197.87219 0 419600 -197.87223 -197.87223 0.7167437 1.27494 1.2455252 -0.37023413 -197.87223 0 419700 -197.87223 -197.87223 -1.2362149 -1.5234829 -1.5201172 -0.66504475 -197.87223 0 419800 -197.87223 -197.87223 0.0075280134 0.089403911 0.023884651 -0.090704522 -197.87223 0 419900 -197.87223 -197.87223 -0.0079488257 -0.17978815 0.027703466 0.12823821 -197.87223 0 420000 -197.87223 -197.87223 0.023657144 0.015521974 0.020805499 0.034643959 -197.87223 0 420100 -197.87223 -197.87223 -0.0011413806 -0.00037480917 -0.00061487179 -0.0024344609 -197.87223 0 420200 -197.87223 -197.87223 -0.00039583974 -0.00022949809 -0.00021568678 -0.00074233435 -197.87223 0 420300 -197.87223 -197.87223 4.6018538e-06 7.5081387e-06 5.3243779e-06 9.7304471e-07 -197.87223 0 420400 -197.87223 -197.87223 1.3109357e-08 2.2640854e-08 3.4890171e-08 -1.8202953e-08 -197.87223 0 420444 -197.87223 -197.87223 6.8660826e-09 -1.1255624e-08 1.3329458e-09 3.0520926e-08 -197.87223 0 Loop time of 17.5112 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.871839471 -197.872233655 -197.872233655 Force two-norm initial, final = 0.255756 1.05863e-10 Force max component initial, final = 0.205314 9.80233e-11 Final line search alpha, max atom move = 1 9.80233e-11 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.245 | 15.245 | 15.245 | 0.0 | 87.06 Neigh | 0.89387 | 0.89387 | 0.89387 | 0.0 | 5.10 Comm | 0.36208 | 0.36208 | 0.36208 | 0.0 | 2.07 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.24 Other | | 0.9671 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 191 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420444 -197.8594 -197.8594 8.1026445 -16.994836 7.0812139 34.221555 -197.8594 0 420500 -197.8595 -197.8595 2.1137427 3.0690106 -0.16284992 3.4350675 -197.8595 0 420600 -197.8595 -197.8595 0.62605944 0.89723985 0.40526241 0.57567605 -197.8595 0 420700 -197.8595 -197.8595 0.13975055 -0.02702455 0.3133444 0.1329318 -197.8595 0 420800 -197.8595 -197.8595 -0.00075525298 -0.019476342 0.020216225 -0.0030056419 -197.8595 0 420856 -197.8595 -197.8595 -1.1777847e-05 8.0497893e-05 -4.5460729e-06 -0.00011128536 -197.8595 0 Loop time of 6.96821 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.859398107 -197.859504182 -197.859504182 Force two-norm initial, final = 0.127047 5.21401e-07 Force max component initial, final = 0.109933 3.57481e-07 Final line search alpha, max atom move = 1 3.57481e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1315 | 6.1315 | 6.1315 | 0.0 | 87.99 Neigh | 0.23272 | 0.23272 | 0.23272 | 0.0 | 3.34 Comm | 0.09745 | 0.09745 | 0.09745 | 0.0 | 1.40 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.01 Other | | 0.5055 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 420856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420856 -197.85671 -197.85671 0.70208574 -8.8387167 1.4732419 9.471732 -197.85671 0 420900 -197.85672 -197.85672 0.15589919 0.25166379 0.063616574 0.15241722 -197.85672 0 421000 -197.85672 -197.85672 0.082026855 0.20649417 0.030709446 0.0088769534 -197.85672 0 421100 -197.85672 -197.85672 0.028130194 0.077001234 0.034204537 -0.026815188 -197.85672 0 421200 -197.85672 -197.85672 0.0020619778 0.0048615597 0.0022826579 -0.00095828416 -197.85672 0 421300 -197.85672 -197.85672 -6.6528359e-06 -0.00013453335 8.0728479e-05 3.3846366e-05 -197.85672 0 421400 -197.85672 -197.85672 -2.7373046e-07 -2.7282639e-06 6.1192587e-07 1.2951467e-06 -197.85672 0 421500 -197.85672 -197.85672 1.1121608e-08 2.4744153e-08 2.6983118e-08 -1.8362446e-08 -197.85672 0 421600 -197.85672 -197.85672 -2.6116758e-10 -1.0214168e-09 5.6081767e-09 -5.3702626e-09 -197.85672 0 421700 -197.85672 -197.85672 -2.1095271e-09 -1.4969821e-09 6.6683549e-10 -5.4984348e-09 -197.85672 0 421710 -197.85672 -197.85672 5.7612058e-10 3.9076017e-10 2.5512643e-09 -1.2136627e-09 -197.85672 0 Loop time of 14.0658 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856708843 -197.85672085 -197.85672085 Force two-norm initial, final = 0.0426377 1.37575e-11 Force max component initial, final = 0.0304286 8.19608e-12 Final line search alpha, max atom move = 1 8.19608e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 92.62 Neigh | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.46 Comm | 0.2603 | 0.2603 | 0.2603 | 0.0 | 1.85 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 0.01 Other | | 0.7098 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 421710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421710 -197.86341 -197.86341 -0.18817613 3.0933038 -2.8225884 -0.83524378 -197.86341 0 421800 -197.86342 -197.86342 0.089862528 0.43438037 0.54082866 -0.70562144 -197.86342 0 421900 -197.86342 -197.86342 0.059964666 0.094511828 0.23307421 -0.14769204 -197.86342 0 422000 -197.86342 -197.86342 -0.027454836 -0.024575939 -0.013287838 -0.04450073 -197.86342 0 422100 -197.86342 -197.86342 0.0015215157 0.00031545864 0.00035296503 0.0038961236 -197.86342 0 422200 -197.86342 -197.86342 9.9314295e-06 3.410878e-05 2.8469779e-05 -3.278427e-05 -197.86342 0 422300 -197.86342 -197.86342 1.1056829e-07 -9.9904692e-07 -4.4688149e-08 1.3754399e-06 -197.86342 0 422400 -197.86342 -197.86342 -4.7118735e-10 -1.7625736e-09 4.6826264e-09 -4.3336148e-09 -197.86342 0 422500 -197.86342 -197.86342 1.4586793e-09 1.0488588e-09 1.9303922e-09 1.396787e-09 -197.86342 0 422600 -197.86342 -197.86342 -9.5593579e-10 -1.5796808e-09 -1.7930314e-10 -1.1088234e-09 -197.86342 0 422679 -197.86342 -197.86342 2.0103307e-10 1.5694179e-10 4.1735378e-10 2.8803623e-11 -197.86342 0 Loop time of 15.913 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863405592 -197.863423168 -197.863423168 Force two-norm initial, final = 0.0184243 2.2e-12 Force max component initial, final = 0.00993752 1.3408e-12 Final line search alpha, max atom move = 1 1.3408e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 93.12 Neigh | 0.02697 | 0.02697 | 0.02697 | 0.0 | 0.17 Comm | 0.25448 | 0.25448 | 0.25448 | 0.0 | 1.60 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.01 Other | | 0.8106 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 422679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422679 -197.88029 -197.88029 4.2238943 28.884246 -6.3610968 -9.851466 -197.88029 0 422700 -197.88037 -197.88037 3.9701987 2.6356067 -1.6483269 10.923316 -197.88037 0 422800 -197.88038 -197.88038 -0.58986165 -0.51791586 -0.78158076 -0.47008832 -197.88038 0 422900 -197.88038 -197.88038 0.18060696 0.18114896 0.12548414 0.23518778 -197.88038 0 423000 -197.88038 -197.88038 -0.032337235 0.001148994 0.0054670949 -0.10362779 -197.88038 0 423100 -197.88038 -197.88038 -0.0042962186 -0.18185968 -0.16242626 0.33139729 -197.88038 0 423200 -197.88038 -197.88038 0.02604145 0.0010557769 0.12254112 -0.045472542 -197.88038 0 423300 -197.88038 -197.88038 -0.0032590049 -0.0057628888 -0.0066747785 0.0026606526 -197.88038 0 423400 -197.88038 -197.88038 -0.0018347536 -0.0029889459 -0.00059850847 -0.0019168065 -197.88038 0 423500 -197.88038 -197.88038 1.1925874e-06 3.4522769e-05 2.5749037e-05 -5.6694044e-05 -197.88038 0 423600 -197.88038 -197.88038 5.8505939e-08 4.203081e-08 5.2798532e-08 8.0688474e-08 -197.88038 0 423700 -197.88038 -197.88038 1.9729228e-09 1.9492396e-09 2.257665e-09 1.7118638e-09 -197.88038 0 423756 -197.88038 -197.88038 -2.4332e-10 -1.5546382e-09 3.5336228e-09 -2.7089446e-09 -197.88038 0 Loop time of 17.8273 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.880288526 -197.880380648 -197.880380648 Force two-norm initial, final = 0.102672 2.00914e-11 Force max component initial, final = 0.0927929 1.13528e-11 Final line search alpha, max atom move = 1 1.13528e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.395 | 16.395 | 16.395 | 0.0 | 91.97 Neigh | 0.13918 | 0.13918 | 0.13918 | 0.0 | 0.78 Comm | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.54 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0025313 | 0.0025313 | 0.0025313 | 0.0 | 0.01 Other | | 1.015 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 423756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423756 -197.90624 -197.90624 -2.7872963 43.841029 -15.486144 -36.716773 -197.90624 0 423800 -197.90652 -197.90652 0.5369068 2.0597993 0.48024594 -0.92932489 -197.90652 0 423900 -197.90654 -197.90654 0.64043263 0.73385827 0.31842999 0.86900964 -197.90654 0 424000 -197.90655 -197.90655 -0.85512062 -1.6627012 -1.1869113 0.28425068 -197.90655 0 424100 -197.90655 -197.90655 0.12831194 -0.13477885 0.16157325 0.35814141 -197.90655 0 424200 -197.90655 -197.90655 0.0050084222 0.0066715962 0.0017624322 0.0065912381 -197.90655 0 424300 -197.90655 -197.90655 0.0023018526 0.0022396195 0.0017487731 0.0029171652 -197.90655 0 424400 -197.90655 -197.90655 3.0417899e-05 2.2072599e-05 4.3576199e-05 2.56049e-05 -197.90655 0 424500 -197.90655 -197.90655 7.9716392e-07 1.6383353e-06 1.2365403e-06 -4.833838e-07 -197.90655 0 424548 -197.90655 -197.90655 1.0189934e-08 2.1134871e-08 1.4184083e-09 8.0165237e-09 -197.90655 0 Loop time of 13.6869 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.906241257 -197.90654914 -197.90654914 Force two-norm initial, final = 0.194398 7.52984e-11 Force max component initial, final = 0.140845 6.78861e-11 Final line search alpha, max atom move = 1 6.78861e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 87.89 Neigh | 0.71273 | 0.71273 | 0.71273 | 0.0 | 5.21 Comm | 0.26933 | 0.26933 | 0.26933 | 0.0 | 1.97 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.01 Other | | 0.6734 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 120 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 : 424548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424548 -197.94022 -197.94022 -9.2890056 52.112396 -15.601608 -64.377804 -197.94022 0 424600 -197.94069 -197.94069 6.8127376 17.367914 1.3185254 1.7517729 -197.94069 0 424700 -197.94076 -197.94076 1.1799145 0.3259487 1.8278616 1.3859332 -197.94076 0 424800 -197.94078 -197.94078 -0.19794067 -0.12897358 -0.27297622 -0.19187222 -197.94078 0 424900 -197.94078 -197.94078 -0.0036400132 0.0072167196 0.0017437539 -0.019880513 -197.94078 0 425000 -197.94078 -197.94078 -0.0063648321 -0.027213007 -0.01813445 0.026252961 -197.94078 0 425100 -197.94078 -197.94078 0.0011688117 0.00090251839 0.0036971248 -0.001093208 -197.94078 0 425144 -197.94078 -197.94078 0.00129831 0.0015461956 0.0013989565 0.00094977802 -197.94078 0 Loop time of 10.6648 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 = -197.940220399 -197.940776831 -197.940776831 Force two-norm initial, final = 0.27542 7.44498e-06 Force max component initial, final = 0.206816 4.96563e-06 Final line search alpha, max atom move = 1 4.96563e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0244 | 9.0244 | 9.0244 | 0.0 | 84.62 Neigh | 0.87094 | 0.87094 | 0.87094 | 0.0 | 8.17 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 1.55 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.6024 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425144 -197.98054 -197.98054 -20.993699 57.414682 -19.993703 -100.40207 -197.98054 0 425200 -197.98138 -197.98138 4.9986337 -1.7414999 12.081552 4.6558493 -197.98138 0 425300 -197.98143 -197.98143 -0.30755326 0.47105654 -0.095768317 -1.297948 -197.98143 0 425400 -197.98143 -197.98143 -0.25041218 -0.2333391 -0.32936263 -0.18853481 -197.98143 0 425500 -197.98143 -197.98143 0.00077626416 0.12910801 -0.17882907 0.052049848 -197.98143 0 425600 -197.98143 -197.98143 -0.10337449 -0.10627727 -0.042224156 -0.16162205 -197.98143 0 425700 -197.98143 -197.98143 -0.09673048 -0.1022272 -0.081390342 -0.1065739 -197.98143 0 425800 -197.98143 -197.98143 -0.037679057 -0.052817938 -0.07919938 0.018980147 -197.98143 0 425900 -197.98143 -197.98143 0.007446519 0.005279121 -0.011725336 0.028785772 -197.98143 0 426000 -197.98143 -197.98143 0.0036242959 -0.011667475 0.029537185 -0.0069968226 -197.98143 0 426100 -197.98143 -197.98143 0.00056913212 0.00014803476 -0.0039122033 0.0054715649 -197.98143 0 426200 -197.98143 -197.98143 8.5395446e-07 -1.0296127e-05 1.7958935e-05 -5.1009449e-06 -197.98143 0 426300 -197.98143 -197.98143 9.1665104e-05 3.9635602e-06 0.00016957061 0.00010146114 -197.98143 0 426400 -197.98143 -197.98143 5.6895504e-05 0.00052240918 4.0808333e-05 -0.000392531 -197.98143 0 426500 -197.98143 -197.98143 -0.00013921438 -0.00017022787 -0.00078784044 0.00054042516 -197.98143 0 426600 -197.98143 -197.98143 0.00015028824 0.00015892967 0.00017689664 0.00011503842 -197.98143 0 426700 -197.98143 -197.98143 -6.3586132e-08 -5.11444e-08 -2.5643613e-08 -1.1397038e-07 -197.98143 0 426800 -197.98143 -197.98143 -3.9047263e-08 -2.7149894e-08 -3.3217709e-08 -5.6774187e-08 -197.98143 0 426841 -197.98143 -197.98143 5.6394542e-08 5.180693e-08 5.4185011e-08 6.3191685e-08 -197.98143 0 Loop time of 28.8332 on 1 procs for 1697 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 = -197.980539029 -197.981433231 -197.981433231 Force two-norm initial, final = 0.382015 3.48609e-10 Force max component initial, final = 0.322497 2.03001e-10 Final line search alpha, max atom move = 1 2.03001e-10 Iterations, force evaluations = 1697 3392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.98 | 25.98 | 25.98 | 0.0 | 90.11 Neigh | 0.47514 | 0.47514 | 0.47514 | 0.0 | 1.65 Comm | 0.5634 | 0.5634 | 0.5634 | 0.0 | 1.95 Output | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.00 Modify | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 0.01 Other | | 1.81 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426841 -198.02461 -198.02461 -25.287337 58.449428 -25.008009 -109.30343 -198.02461 0 426900 -198.02555 -198.02555 1.6189996 -2.5443931 4.6689211 2.7324707 -198.02555 0 427000 -198.02562 -198.02562 -3.4011053 -4.2751106 -3.1615458 -2.7666596 -198.02562 0 427100 -198.02564 -198.02564 1.3695773 1.9664924 2.7400084 -0.59776883 -198.02564 0 427200 -198.02565 -198.02565 0.53860729 0.60706766 0.58094788 0.42780634 -198.02565 0 427300 -198.02565 -198.02565 1.1744574 0.79034803 0.80764912 1.925375 -198.02565 0 427400 -198.02566 -198.02566 0.31610278 0.18125527 0.51025168 0.2568014 -198.02566 0 427500 -198.02566 -198.02566 -0.010223539 -0.044310535 0.0015617468 0.012078172 -198.02566 0 427600 -198.02566 -198.02566 9.1662825e-06 6.7068087e-06 3.7869969e-06 1.7005042e-05 -198.02566 0 427700 -198.02566 -198.02566 5.8249464e-08 9.4110345e-08 9.0043615e-08 -9.4055677e-09 -198.02566 0 427716 -198.02566 -198.02566 -3.0510126e-07 -3.0989232e-07 -3.3044582e-07 -2.7496563e-07 -198.02566 0 Loop time of 17.4479 on 1 procs for 875 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 = -198.0246107 -198.025655161 -198.025655161 Force two-norm initial, final = 0.411669 1.90857e-09 Force max component initial, final = 0.351024 1.06112e-09 Final line search alpha, max atom move = 1 1.06112e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 80.42 Neigh | 2.0485 | 2.0485 | 2.0485 | 0.0 | 11.74 Comm | 0.54884 | 0.54884 | 0.54884 | 0.0 | 3.15 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 0.02 Other | | 0.815 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 380 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427716 -198.06978 -198.06978 -16.58787 66.922567 -27.392701 -89.293475 -198.06978 0 427800 -198.07068 -198.07068 0.56331171 -1.4617896 -2.9170449 6.0687697 -198.07068 0 427900 -198.0707 -198.0707 2.0078694 3.1382953 3.2070137 -0.32170091 -198.0707 0 428000 -198.0707 -198.0707 -0.3277432 -0.03050715 -0.040774329 -0.91194813 -198.0707 0 428100 -198.0707 -198.0707 -0.44455141 -0.63354629 0.0093626469 -0.70947058 -198.0707 0 428200 -198.0707 -198.0707 0.02084967 0.0033995236 0.10109897 -0.041949483 -198.0707 0 428300 -198.0707 -198.0707 0.033714202 0.14529876 -0.016848664 -0.027307485 -198.0707 0 428400 -198.0707 -198.0707 -0.021338848 -0.043174228 -0.0010338014 -0.019808515 -198.0707 0 428500 -198.0707 -198.0707 0.027577231 0.030097884 0.026852643 0.025781165 -198.0707 0 428600 -198.0707 -198.0707 -5.4278187e-06 -1.0698522e-05 2.8765827e-07 -5.8725918e-06 -198.0707 0 428700 -198.0707 -198.0707 -9.8823266e-08 -8.5465593e-08 -1.0480946e-07 -1.0619474e-07 -198.0707 0 428800 -198.0707 -198.0707 7.1402772e-09 7.4490936e-09 8.6648112e-09 5.3069269e-09 -198.0707 0 428900 -198.0707 -198.0707 4.3245469e-09 4.1766969e-09 5.3614589e-09 3.435485e-09 -198.0707 0 429000 -198.0707 -198.0707 -4.303517e-10 -1.3207939e-09 -9.4526801e-11 1.2426554e-10 -198.0707 0 429024 -198.0707 -198.0707 4.7697271e-10 1.4320707e-09 2.529045e-10 -2.5405706e-10 -198.0707 0 Loop time of 23.9684 on 1 procs for 1308 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 = -198.069782912 -198.070703041 -198.070703041 Force two-norm initial, final = 0.374974 4.94742e-12 Force max component initial, final = 0.286702 4.59621e-12 Final line search alpha, max atom move = 1 4.59621e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.071 | 21.071 | 21.071 | 0.0 | 87.91 Neigh | 1.0257 | 1.0257 | 1.0257 | 0.0 | 4.28 Comm | 0.51855 | 0.51855 | 0.51855 | 0.0 | 2.16 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.02335 | 0.02335 | 0.02335 | 0.0 | 0.10 Other | | 1.329 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23257 ave 23257 max 23257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23257 Ave neighs/atom = 200.491 Neighbor list builds = 214 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429024 -198.11131 -198.11131 -17.744532 71.256372 -29.955115 -94.534852 -198.11131 0 429100 -198.11216 -198.11216 -11.382492 -11.610208 -11.546169 -10.9911 -198.11216 0 429200 -198.1122 -198.1122 -0.056255906 0.2685336 -3.2263362 2.7890349 -198.1122 0 429300 -198.11221 -198.11221 0.39246413 0.83446403 1.2238014 -0.88087302 -198.11221 0 429400 -198.11221 -198.11221 -0.2854527 -0.49988135 -0.16806188 -0.18841486 -198.11221 0 429500 -198.11221 -198.11221 -0.081261786 -0.0021816438 -0.16942364 -0.072180072 -198.11221 0 429600 -198.11221 -198.11221 -0.054885214 -0.07790903 0.011814558 -0.098561171 -198.11221 0 429700 -198.11221 -198.11221 0.017493097 0.10231492 0.019066127 -0.068901753 -198.11221 0 429800 -198.11221 -198.11221 0.00060612777 0.00047511412 0.00081732139 0.00052594781 -198.11221 0 429900 -198.11221 -198.11221 5.4624716e-07 2.583626e-06 -3.0686327e-06 2.1237481e-06 -198.11221 0 430000 -198.11221 -198.11221 2.1341425e-08 1.4962248e-08 2.9060245e-08 2.0001783e-08 -198.11221 0 430064 -198.11221 -198.11221 -1.4185138e-09 -1.3974825e-09 -1.37494e-09 -1.4831188e-09 -198.11221 0 Loop time of 19.1598 on 1 procs for 1040 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 = -198.11131134 -198.112208571 -198.112208571 Force two-norm initial, final = 0.397112 1.02107e-11 Force max component initial, final = 0.303495 4.76214e-12 Final line search alpha, max atom move = 1 4.76214e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.697 | 16.697 | 16.697 | 0.0 | 87.15 Neigh | 1.0359 | 1.0359 | 1.0359 | 0.0 | 5.41 Comm | 0.46601 | 0.46601 | 0.46601 | 0.0 | 2.43 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.12 Other | | 0.9375 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 Neighbor list builds = 190 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430064 -198.14566 -198.14566 -17.370932 64.513604 -31.461942 -85.164456 -198.14566 0 430100 -198.14625 -198.14625 -1.6966886 -0.23514128 0.35981777 -5.2147422 -198.14625 0 430200 -198.14632 -198.14632 1.3212216 -0.019114 -0.20266594 4.1854446 -198.14632 0 430300 -198.14633 -198.14633 -0.020812193 -0.16391553 -0.16309205 0.264571 -198.14633 0 430400 -198.14633 -198.14633 0.14098006 -0.42181767 0.42851689 0.41624097 -198.14633 0 430500 -198.14633 -198.14633 0.064251841 0.0793878 -0.076813257 0.19018098 -198.14633 0 430600 -198.14633 -198.14633 0.0011346324 -0.022377961 0.021954908 0.00382695 -198.14633 0 430603 -198.14633 -198.14633 0.0055440766 0.0053853323 0.0030020323 0.0082448652 -198.14633 0 Loop time of 10.7685 on 1 procs for 539 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 = -198.145661772 -198.14633074 -198.14633074 Force two-norm initial, final = 0.361395 4.5757e-05 Force max component initial, final = 0.273369 2.64687e-05 Final line search alpha, max atom move = 1 2.64687e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5692 | 8.5692 | 8.5692 | 0.0 | 79.58 Neigh | 1.3727 | 1.3727 | 1.3727 | 0.0 | 12.75 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 1.49 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.01 Other | | 0.665 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 254 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430603 -198.16926 -198.16926 -24.867655 55.603492 -35.418881 -94.787575 -198.16926 0 430700 -198.16976 -198.16976 0.60571569 -0.95398097 0.10383747 2.6672906 -198.16976 0 430800 -198.16979 -198.16979 -0.091684572 -0.14407936 -0.061664143 -0.069310214 -198.16979 0 430900 -198.16979 -198.16979 0.014822658 0.030119199 0.07767775 -0.063328975 -198.16979 0 431000 -198.16979 -198.16979 0.043040474 0.098674688 0.049687102 -0.019240367 -198.16979 0 431100 -198.16979 -198.16979 -0.0034372885 -0.0036189386 -0.00069329019 -0.0059996367 -198.16979 0 431200 -198.16979 -198.16979 6.9882234e-06 1.9096679e-06 1.6835245e-06 1.7371478e-05 -198.16979 0 431300 -198.16979 -198.16979 1.5294319e-07 1.5737831e-05 -4.6196203e-06 -1.0659381e-05 -198.16979 0 431400 -198.16979 -198.16979 -2.6869046e-09 7.3733786e-09 9.3482167e-09 -2.4782309e-08 -198.16979 0 431500 -198.16979 -198.16979 -3.2558097e-10 1.5335778e-09 -6.2454733e-09 3.7351526e-09 -198.16979 0 431600 -198.16979 -198.16979 -1.901897e-10 -9.7786928e-10 2.4051293e-10 1.6678725e-10 -198.16979 0 431657 -198.16979 -198.16979 2.0136752e-10 5.8718362e-10 7.6075132e-11 -5.915619e-11 -198.16979 0 Loop time of 19.0873 on 1 procs for 1054 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 = -198.169256519 -198.169787072 -198.169787072 Force two-norm initial, final = 0.372657 2.07757e-12 Force max component initial, final = 0.304223 1.88371e-12 Final line search alpha, max atom move = 1 1.88371e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 87.00 Neigh | 0.82316 | 0.82316 | 0.82316 | 0.0 | 4.31 Comm | 0.4257 | 0.4257 | 0.4257 | 0.0 | 2.23 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.11 Modify | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 0.01 Other | | 1.209 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 201 Neighbor list builds = 160 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431657 -198.17908 -198.17908 -4.000132 35.29694 -25.428614 -21.868722 -198.17908 0 431700 -198.17914 -198.17914 -0.28249968 1.4106974 -0.34954469 -1.9086517 -198.17914 0 431800 -198.17914 -198.17914 -1.0667525 -0.019058051 -1.328268 -1.8529314 -198.17914 0 431900 -198.17915 -198.17915 -0.0082414561 -0.0055033182 -0.0090554602 -0.01016559 -198.17915 0 432000 -198.17915 -198.17915 -0.010833195 -0.012178132 0.00025316345 -0.020574615 -198.17915 0 432100 -198.17915 -198.17915 -8.4672084e-06 -0.0011912082 0.0026148602 -0.0014490536 -198.17915 0 432200 -198.17915 -198.17915 -6.5680517e-07 1.2225002e-05 1.9940471e-05 -3.4135889e-05 -198.17915 0 432300 -198.17915 -198.17915 -3.2686202e-08 -4.6932503e-08 -5.5240761e-08 4.1146587e-09 -198.17915 0 432307 -198.17915 -198.17915 6.7179847e-08 1.2514241e-07 1.0697431e-08 6.5699699e-08 -198.17915 0 Loop time of 11.2496 on 1 procs for 650 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 = -198.179076822 -198.179145378 -198.179145378 Force two-norm initial, final = 0.157057 4.63161e-10 Force max component initial, final = 0.113267 4.015e-10 Final line search alpha, max atom move = 1 4.015e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.174 | 10.174 | 10.174 | 0.0 | 90.44 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 1.05 Comm | 0.2427 | 0.2427 | 0.2427 | 0.0 | 2.16 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.01 Other | | 0.7134 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 432307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432307 -198.17205 -198.17205 -5.9799775 10.995905 -22.706318 -6.22952 -198.17205 0 432400 -198.1721 -198.1721 0.00047039283 0.15860709 -0.014787167 -0.14240874 -198.1721 0 432500 -198.1721 -198.1721 0.017616331 0.26341663 -0.074834461 -0.13573318 -198.1721 0 432600 -198.1721 -198.1721 -0.1277904 -0.0029602247 -0.37829506 -0.0021158976 -198.1721 0 432700 -198.1721 -198.1721 0.053078329 0.089868411 0.058788903 0.010577673 -198.1721 0 432800 -198.1721 -198.1721 -0.02743616 -0.057047244 0.011518717 -0.036779953 -198.1721 0 432830 -198.1721 -198.1721 3.9084082e-06 -0.00011923923 -0.00015766551 0.00028862997 -198.1721 0 Loop time of 9.17916 on 1 procs for 523 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 = -198.172046799 -198.172103773 -198.172103773 Force two-norm initial, final = 0.0844516 2.34378e-06 Force max component initial, final = 0.0728619 9.26161e-07 Final line search alpha, max atom move = 1 9.26161e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4553 | 8.4553 | 8.4553 | 0.0 | 92.11 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 1.82 Comm | 0.087662 | 0.087662 | 0.087662 | 0.0 | 0.96 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.23 Other | | 0.4478 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 432830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432830 -198.14786 -198.14786 16.600082 1.789294 -11.521176 59.532127 -198.14786 0 432900 -198.14818 -198.14818 -0.97555964 0.033863837 -1.3353886 -1.6251542 -198.14818 0 433000 -198.14819 -198.14819 1.8266602 1.6629276 2.507103 1.3099498 -198.14819 0 433100 -198.14819 -198.14819 -0.47259548 -0.34514261 -0.64262325 -0.4300206 -198.14819 0 433200 -198.14819 -198.14819 0.079373863 0.0745646 0.042700404 0.12085659 -198.14819 0 433300 -198.14819 -198.14819 -0.0029440599 -0.027438304 0.018364723 0.00024140084 -198.14819 0 433400 -198.14819 -198.14819 0.0081599279 0.020843931 -0.0033304676 0.0069663207 -198.14819 0 433500 -198.14819 -198.14819 0.00094147276 -0.0076509668 0.0073113207 0.0031640643 -198.14819 0 433600 -198.14819 -198.14819 -2.5774223e-05 3.7485379e-05 3.3996176e-05 -0.00014880422 -198.14819 0 433700 -198.14819 -198.14819 -2.8348316e-06 1.6120395e-05 -9.021832e-06 -1.5603058e-05 -198.14819 0 433800 -198.14819 -198.14819 -5.7179808e-06 -1.0439542e-05 1.3398588e-05 -2.0112988e-05 -198.14819 0 433900 -198.14819 -198.14819 9.2508101e-06 7.0644025e-06 1.1394339e-05 9.293689e-06 -198.14819 0 434000 -198.14819 -198.14819 -1.2589944e-08 -9.0642372e-09 -1.4200174e-08 -1.4505421e-08 -198.14819 0 434100 -198.14819 -198.14819 8.5217459e-10 -7.8910892e-11 1.8063666e-09 8.2906806e-10 -198.14819 0 434200 -198.14819 -198.14819 6.4650688e-11 2.0820761e-10 -1.2975039e-10 1.1549484e-10 -198.14819 0 434237 -198.14819 -198.14819 -7.0487383e-11 -1.8450263e-10 -7.6321086e-11 4.9361569e-11 -198.14819 0 Loop time of 24.6311 on 1 procs for 1407 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 = -198.147863416 -198.148194307 -198.148194307 Force two-norm initial, final = 0.198532 8.98325e-13 Force max component initial, final = 0.191025 5.92101e-13 Final line search alpha, max atom move = 1 5.92101e-13 Iterations, force evaluations = 1407 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.137 | 22.137 | 22.137 | 0.0 | 89.87 Neigh | 0.48644 | 0.48644 | 0.48644 | 0.0 | 1.97 Comm | 0.47112 | 0.47112 | 0.47112 | 0.0 | 1.91 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0029023 | 0.0029023 | 0.0029023 | 0.0 | 0.01 Other | | 1.533 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 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 : 434237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434237 -198.10866 -198.10866 17.164429 -27.931693 -9.1387025 88.563683 -198.10866 0 434300 -198.10941 -198.10941 -0.73829659 -1.2140882 0.23010412 -1.2309057 -198.10941 0 434400 -198.10944 -198.10944 -0.34436065 -0.31218109 -0.64037136 -0.080529485 -198.10944 0 434500 -198.10944 -198.10944 0.0019427168 -0.15391556 -0.0074790196 0.16722273 -198.10944 0 434600 -198.10944 -198.10944 0.0090522401 -0.040666921 0.078131894 -0.010308252 -198.10944 0 434696 -198.10944 -198.10944 -3.242489e-05 -0.0037651606 0.00091967774 0.0027482082 -198.10944 0 Loop time of 8.70334 on 1 procs for 459 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 = -198.108661058 -198.109439856 -198.109439856 Force two-norm initial, final = 0.305644 1.53031e-05 Force max component initial, final = 0.28421 1.20861e-05 Final line search alpha, max atom move = 1 1.20861e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3765 | 7.3765 | 7.3765 | 0.0 | 84.76 Neigh | 0.71253 | 0.71253 | 0.71253 | 0.0 | 8.19 Comm | 0.18984 | 0.18984 | 0.18984 | 0.0 | 2.18 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.4233 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434696 -198.05764 -198.05764 22.552527 -46.027743 -3.858357 117.54368 -198.05764 0 434700 -198.05839 -198.05839 -70.137893 -19.323817 -117.08044 -74.009418 -198.05839 0 434800 -198.05891 -198.05891 -1.5962917 -3.4870558 -2.374056 1.0722367 -198.05891 0 434900 -198.05892 -198.05892 -0.19783545 -0.16879136 -0.22857109 -0.19614389 -198.05892 0 435000 -198.05892 -198.05892 -0.1551387 -0.10253561 -0.10026844 -0.26261205 -198.05892 0 435100 -198.05892 -198.05892 0.061682238 0.047783315 0.046567614 0.090695784 -198.05892 0 435200 -198.05892 -198.05892 0.0048942817 0.010154321 0.010558843 -0.0060303188 -198.05892 0 435300 -198.05892 -198.05892 0.00040710298 0.0004570149 0.00054955998 0.00021473406 -198.05892 0 435400 -198.05892 -198.05892 8.3501849e-10 2.0618241e-06 -2.1351429e-06 7.5823867e-08 -198.05892 0 435500 -198.05892 -198.05892 1.6413136e-06 -1.1107437e-07 1.0950314e-06 3.9399838e-06 -198.05892 0 435600 -198.05892 -198.05892 1.1428742e-07 2.8232135e-07 4.0950608e-07 -3.4896517e-07 -198.05892 0 435700 -198.05892 -198.05892 -9.49259e-08 4.6622822e-09 -6.4506999e-08 -2.2493298e-07 -198.05892 0 435800 -198.05892 -198.05892 1.1987263e-08 -6.2851232e-08 3.700997e-08 6.1803053e-08 -198.05892 0 435900 -198.05892 -198.05892 8.209353e-10 1.4420064e-09 -1.4526306e-09 2.4734302e-09 -198.05892 0 436000 -198.05892 -198.05892 -4.2388853e-11 4.6775924e-10 -6.9442343e-10 9.9497632e-11 -198.05892 0 436036 -198.05892 -198.05892 -5.1793776e-11 8.9916436e-10 1.2532532e-09 -2.3077989e-09 -198.05892 0 Loop time of 23.4476 on 1 procs for 1340 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 = -198.05764445 -198.058921472 -198.058921472 Force two-norm initial, final = 0.413227 8.92735e-12 Force max component initial, final = 0.377265 7.40572e-12 Final line search alpha, max atom move = 1 7.40572e-12 Iterations, force evaluations = 1340 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 91.82 Neigh | 0.428 | 0.428 | 0.428 | 0.0 | 1.83 Comm | 0.40439 | 0.40439 | 0.40439 | 0.0 | 1.72 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.023182 | 0.023182 | 0.023182 | 0.0 | 0.10 Other | | 1.063 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 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 : 436036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436036 -197.99829 -197.99829 26.759478 -59.127964 0.8357734 138.57063 -197.99829 0 436100 -197.99997 -197.99997 4.4812565 -4.1315124 4.710944 12.864338 -197.99997 0 436200 -198.00005 -198.00005 1.0431061 1.0577048 1.9189287 0.15268483 -198.00005 0 436300 -198.00005 -198.00005 0.42701642 0.14292605 -0.10549889 1.2436221 -198.00005 0 436400 -198.00005 -198.00005 0.31761117 0.22115183 0.22994831 0.50173337 -198.00005 0 436500 -198.00005 -198.00005 -0.13972344 -0.14429738 -0.11238037 -0.16249257 -198.00005 0 436600 -198.00005 -198.00005 -0.0054814131 -0.0044288988 -0.0045804471 -0.0074348933 -198.00005 0 436700 -198.00005 -198.00005 -0.00029577247 -0.00018493294 -0.00018797935 -0.00051440511 -198.00005 0 436763 -198.00005 -198.00005 1.4222761e-06 2.7343e-06 3.0191926e-06 -1.4866643e-06 -198.00005 0 Loop time of 13.736 on 1 procs for 727 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.998290679 -198.000054927 -198.000054927 Force two-norm initial, final = 0.492578 6.43368e-08 Force max component initial, final = 0.444819 1.47924e-08 Final line search alpha, max atom move = 0.5 7.39621e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 84.69 Neigh | 0.97019 | 0.97019 | 0.97019 | 0.0 | 7.06 Comm | 0.28819 | 0.28819 | 0.28819 | 0.0 | 2.10 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.16 Other | | 0.8228 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 220 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436763 -197.9352 -197.9352 32.046787 -60.438939 6.282835 150.29646 -197.9352 0 436800 -197.93711 -197.93711 6.3888405 17.894333 1.6692213 -0.3970325 -197.93711 0 436900 -197.93728 -197.93728 -0.08702967 0.30468705 2.1801306 -2.7459066 -197.93728 0 437000 -197.93729 -197.93729 0.1066037 0.3874739 0.091922284 -0.15958509 -197.93729 0 437100 -197.93729 -197.93729 0.1476656 0.084528695 0.13247105 0.22599705 -197.93729 0 437200 -197.93729 -197.93729 -0.070905339 -0.13356759 -0.080543675 0.0013952465 -197.93729 0 437300 -197.93729 -197.93729 -0.019653912 -0.027364531 -2.8673606e-05 -0.031568533 -197.93729 0 437400 -197.93729 -197.93729 0.001548293 -0.0072698009 -0.0081320055 0.020046686 -197.93729 0 437500 -197.93729 -197.93729 -2.0360244e-05 0.00083449088 -0.00089717943 1.607821e-06 -197.93729 0 437544 -197.93729 -197.93729 -3.3785307e-05 -5.2239696e-05 -5.3066343e-05 3.9501186e-06 -197.93729 0 Loop time of 14.3797 on 1 procs for 781 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 = -197.93520406 -197.937292788 -197.937292788 Force two-norm initial, final = 0.530067 2.39762e-07 Force max component initial, final = 0.482574 1.70415e-07 Final line search alpha, max atom move = 1 1.70415e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 87.27 Neigh | 0.82734 | 0.82734 | 0.82734 | 0.0 | 5.75 Comm | 0.32591 | 0.32591 | 0.32591 | 0.0 | 2.27 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 0.6749 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437544 -197.87302 -197.87302 28.96527 -71.125864 7.3925651 150.62911 -197.87302 0 437600 -197.87487 -197.87487 8.8180066 13.619728 -0.41041399 13.244706 -197.87487 0 437700 -197.87497 -197.87497 -0.68074549 -9.4315377 -0.9004096 8.2897109 -197.87497 0 437800 -197.875 -197.875 0.061129526 -0.79774147 -0.88613129 1.8672613 -197.875 0 437900 -197.87501 -197.87501 0.054533343 0.068543978 0.059250448 0.035805603 -197.87501 0 438000 -197.87501 -197.87501 0.083396553 0.098040506 0.07694373 0.075205422 -197.87501 0 438100 -197.87501 -197.87501 0.02751884 0.008854964 0.020723071 0.052978484 -197.87501 0 438200 -197.87501 -197.87501 0.012750905 0.0033711803 -0.024281004 0.059162538 -197.87501 0 438300 -197.87501 -197.87501 0.0037466485 0.003390066 0.0037055041 0.0041443754 -197.87501 0 438326 -197.87501 -197.87501 0.0041285144 0.0081324023 0.015773997 -0.011520856 -197.87501 0 Loop time of 14.857 on 1 procs for 782 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 = -197.873024489 -197.87500626 -197.87500626 Force two-norm initial, final = 0.544619 6.80801e-05 Force max component initial, final = 0.483775 5.06691e-05 Final line search alpha, max atom move = 1 5.06691e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.635 | 12.635 | 12.635 | 0.0 | 85.04 Neigh | 0.91049 | 0.91049 | 0.91049 | 0.0 | 6.13 Comm | 0.4767 | 0.4767 | 0.4767 | 0.0 | 3.21 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 0.8332 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 236 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438326 -197.8158 -197.8158 26.47717 -78.192118 6.2998565 151.32377 -197.8158 0 438400 -197.81754 -197.81754 -1.6955487 -8.5572402 1.4619105 2.0086834 -197.81754 0 438500 -197.81762 -197.81762 1.4547279 3.5667632 -1.6842162 2.4816368 -197.81762 0 438600 -197.81764 -197.81764 0.47849228 0.1812697 0.38209958 0.87210757 -197.81764 0 438700 -197.81765 -197.81765 -0.076374125 -0.11833654 -0.047830975 -0.062954863 -197.81765 0 438800 -197.81765 -197.81765 0.0090084202 -0.010951127 -0.06714917 0.10512556 -197.81765 0 438900 -197.81765 -197.81765 -0.0038055535 -0.0028454119 0.015876731 -0.024447979 -197.81765 0 439000 -197.81765 -197.81765 0.0012791347 0.0036891554 -0.0090650884 0.0092133372 -197.81765 0 439100 -197.81765 -197.81765 -0.0010858975 -0.0022270372 -0.00091825937 -0.00011239589 -197.81765 0 439200 -197.81765 -197.81765 -0.0011918644 -0.0011970856 -0.00097966283 -0.0013988446 -197.81765 0 439300 -197.81765 -197.81765 -3.7400202e-05 -3.2363638e-05 -4.9338611e-05 -3.0498357e-05 -197.81765 0 439400 -197.81765 -197.81765 -4.4214569e-08 5.7766672e-07 -3.2767419e-07 -3.8263625e-07 -197.81765 0 439500 -197.81765 -197.81765 -1.5160357e-08 2.8075093e-08 -2.4497515e-08 -4.9058647e-08 -197.81765 0 439515 -197.81765 -197.81765 3.3980733e-09 1.1208513e-08 -2.1468596e-10 -7.9960689e-10 -197.81765 0 Loop time of 21.4719 on 1 procs for 1189 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 = -197.815796963 -197.817646523 -197.817646523 Force two-norm initial, final = 0.555441 5.15797e-11 Force max component initial, final = 0.486124 3.60265e-11 Final line search alpha, max atom move = 1 3.60265e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.774 | 18.774 | 18.774 | 0.0 | 87.43 Neigh | 0.98082 | 0.98082 | 0.98082 | 0.0 | 4.57 Comm | 0.37105 | 0.37105 | 0.37105 | 0.0 | 1.73 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.01 Other | | 1.343 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439515 -197.76604 -197.76604 13.906439 -77.069404 -1.1537907 119.94251 -197.76604 0 439600 -197.76739 -197.76739 -2.9317153 -3.722071 -3.344113 -1.7289618 -197.76739 0 439700 -197.76744 -197.76744 -0.59947691 -0.77721927 -0.91817578 -0.10303569 -197.76744 0 439800 -197.76745 -197.76745 0.011753834 0.030439484 0.20346086 -0.19863884 -197.76745 0 439900 -197.76745 -197.76745 -0.45441322 -0.20686731 -0.61299921 -0.54337314 -197.76745 0 440000 -197.76745 -197.76745 -0.039351266 -0.03532668 -0.053275435 -0.029451684 -197.76745 0 440100 -197.76745 -197.76745 0.0083899426 -0.0050793883 0.02081079 0.0094384257 -197.76745 0 440200 -197.76745 -197.76745 -6.7146533e-06 -2.644014e-06 -1.0899431e-05 -6.6005152e-06 -197.76745 0 440300 -197.76745 -197.76745 7.7173393e-08 8.1425574e-08 8.5796929e-08 6.4297677e-08 -197.76745 0 440400 -197.76745 -197.76745 -1.6296983e-09 -1.2295068e-09 -2.2905771e-09 -1.3690109e-09 -197.76745 0 440500 -197.76745 -197.76745 -8.552863e-10 -1.1697623e-10 -9.2950218e-10 -1.5193805e-09 -197.76745 0 440580 -197.76745 -197.76745 7.122295e-10 4.7426037e-11 7.394893e-10 1.3497732e-09 -197.76745 0 Loop time of 19.9424 on 1 procs for 1065 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 = -197.766036078 -197.767449977 -197.767449977 Force two-norm initial, final = 0.465124 5.01827e-12 Force max component initial, final = 0.385415 4.33656e-12 Final line search alpha, max atom move = 1 4.33656e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.141 | 17.141 | 17.141 | 0.0 | 85.95 Neigh | 1.2333 | 1.2333 | 1.2333 | 0.0 | 6.18 Comm | 0.32994 | 0.32994 | 0.32994 | 0.0 | 1.65 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.10 Modify | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.19 Other | | 1.178 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 256 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440580 -197.72456 -197.72456 19.173455 -52.542055 4.9085083 105.15391 -197.72456 0 440600 -197.72534 -197.72534 2.3643953 5.3671099 0.14576214 1.5803139 -197.72534 0 440700 -197.72545 -197.72545 0.65759612 -1.2891103 0.5470305 2.7148682 -197.72545 0 440800 -197.72546 -197.72546 -1.2110687 -2.2509967 -1.1573301 -0.22487921 -197.72546 0 440900 -197.72546 -197.72546 0.18021136 0.29822074 0.32651093 -0.084097604 -197.72546 0 441000 -197.72546 -197.72546 0.040084461 0.016286578 0.073955839 0.030010966 -197.72546 0 441100 -197.72546 -197.72546 0.0003500311 0.00035503221 0.00025481191 0.00044024918 -197.72546 0 441131 -197.72546 -197.72546 8.2042476e-05 9.1661661e-05 6.1325046e-05 9.3140722e-05 -197.72546 0 Loop time of 10.2433 on 1 procs for 551 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 = -197.724556234 -197.725457726 -197.725457726 Force two-norm initial, final = 0.384371 6.71123e-07 Force max component initial, final = 0.337959 2.99317e-07 Final line search alpha, max atom move = 1 2.99317e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8969 | 8.8969 | 8.8969 | 0.0 | 86.86 Neigh | 0.6239 | 0.6239 | 0.6239 | 0.0 | 6.09 Comm | 0.2783 | 0.2783 | 0.2783 | 0.0 | 2.72 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.01 Other | | 0.4428 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 441131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441131 -197.69262 -197.69262 14.732325 -39.893149 3.0590455 81.031079 -197.69262 0 441200 -197.69314 -197.69314 -0.40921386 0.91562546 -0.75786867 -1.3853984 -197.69314 0 441300 -197.69316 -197.69316 -0.0041982638 -0.13321877 0.15744484 -0.036820865 -197.69316 0 441400 -197.69316 -197.69316 -0.032852461 -0.041917593 -0.02969127 -0.026948521 -197.69316 0 441500 -197.69316 -197.69316 0.054893786 0.0099280061 0.098410946 0.056342405 -197.69316 0 441600 -197.69316 -197.69316 0.00083945363 0.00093221609 0.00071461562 0.00087152917 -197.69316 0 441700 -197.69316 -197.69316 1.1568188e-06 1.0410066e-05 -6.7810507e-06 -1.5855904e-07 -197.69316 0 441796 -197.69316 -197.69316 1.4302472e-07 -5.4824112e-08 -3.6415595e-07 8.4805421e-07 -197.69316 0 Loop time of 11.6865 on 1 procs for 665 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 = -197.692621276 -197.693155318 -197.693155318 Force two-norm initial, final = 0.295313 3.10734e-09 Force max component initial, final = 0.260468 2.72579e-09 Final line search alpha, max atom move = 1 2.72579e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 90.45 Neigh | 0.30374 | 0.30374 | 0.30374 | 0.0 | 2.60 Comm | 0.19688 | 0.19688 | 0.19688 | 0.0 | 1.68 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01 Other | | 0.6132 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 441796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441796 -197.67156 -197.67156 6.5989962 -34.974438 1.7787374 52.992689 -197.67156 0 441800 -197.67171 -197.67171 -16.264786 -6.3925281 -33.822566 -8.5792652 -197.67171 0 441900 -197.67179 -197.67179 -1.8421176 -4.2098173 -0.91887747 -0.39765805 -197.67179 0 442000 -197.6718 -197.6718 0.071249695 0.077252684 0.15774721 -0.021250807 -197.6718 0 442100 -197.6718 -197.6718 -0.016854023 -0.035104585 -0.27674272 0.26128523 -197.6718 0 442200 -197.6718 -197.6718 -0.00036980604 -0.00027136337 -0.00042397845 -0.00041407629 -197.6718 0 442300 -197.6718 -197.6718 -3.5634281e-06 8.6592306e-06 -1.4380023e-05 -4.9694919e-06 -197.6718 0 442400 -197.6718 -197.6718 -3.937245e-07 2.3325361e-06 -6.3460957e-06 2.832386e-06 -197.6718 0 442410 -197.6718 -197.6718 -3.2384299e-08 -4.163255e-07 4.3190421e-07 -1.1273161e-07 -197.6718 0 Loop time of 10.4422 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.671561162 -197.671797135 -197.671797135 Force two-norm initial, final = 0.207212 2.0149e-09 Force max component initial, final = 0.170361 1.38851e-09 Final line search alpha, max atom move = 1 1.38851e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2734 | 9.2734 | 9.2734 | 0.0 | 88.81 Neigh | 0.26207 | 0.26207 | 0.26207 | 0.0 | 2.51 Comm | 0.28483 | 0.28483 | 0.28483 | 0.0 | 2.73 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.01 Other | | 0.6203 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 442410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442410 -197.66223 -197.66223 13.035156 -2.8580652 8.9953936 32.96814 -197.66223 0 442500 -197.6623 -197.6623 -0.066344923 -0.14119061 -0.038293506 -0.01955065 -197.6623 0 442600 -197.6623 -197.6623 0.24730246 0.24751117 0.21867017 0.27572605 -197.6623 0 442700 -197.6623 -197.6623 -0.06800743 -0.09627186 -0.066605899 -0.041144532 -197.6623 0 442800 -197.6623 -197.6623 0.0042493794 0.11110052 0.025759724 -0.1241121 -197.6623 0 442900 -197.6623 -197.6623 3.3988192e-06 -0.0012245245 0.0019155516 -0.00068083064 -197.6623 0 443000 -197.6623 -197.6623 5.9708754e-06 6.6247159e-06 5.5346197e-06 5.7532906e-06 -197.6623 0 443021 -197.6623 -197.6623 2.7432098e-06 -2.308338e-06 8.0491135e-06 2.4888538e-06 -197.6623 0 Loop time of 10.1878 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.662229953 -197.662304759 -197.662304759 Force two-norm initial, final = 0.111852 2.84483e-08 Force max component initial, final = 0.105992 2.58792e-08 Final line search alpha, max atom move = 1 2.58792e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2184 | 9.2184 | 9.2184 | 0.0 | 90.49 Neigh | 0.17144 | 0.17144 | 0.17144 | 0.0 | 1.68 Comm | 0.14404 | 0.14404 | 0.14404 | 0.0 | 1.41 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.6523 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 443021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443021 -197.66468 -197.66468 10.529622 1.9968052 5.7027726 23.889289 -197.66468 0 443100 -197.6647 -197.6647 -0.11539692 0.090185496 0.063726957 -0.50010322 -197.6647 0 443200 -197.6647 -197.6647 0.064242999 -0.054872723 -0.084310967 0.33191269 -197.6647 0 443300 -197.6647 -197.6647 0.0030016119 0.031906087 0.024171163 -0.047072415 -197.6647 0 443400 -197.6647 -197.6647 -0.0014157631 -0.0008009679 -0.0017712356 -0.0016750858 -197.6647 0 443500 -197.6647 -197.6647 -8.2478111e-05 -5.4221546e-06 -0.00015526016 -8.6752021e-05 -197.6647 0 443600 -197.6647 -197.6647 -5.1265375e-06 -5.1177521e-06 -4.7664024e-06 -5.4954581e-06 -197.6647 0 443658 -197.6647 -197.6647 6.9423986e-08 7.3774618e-08 6.1971848e-08 7.2525491e-08 -197.6647 0 Loop time of 10.6202 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.664678674 -197.66469822 -197.66469822 Force two-norm initial, final = 0.0794844 3.94793e-10 Force max component initial, final = 0.0768104 2.37222e-10 Final line search alpha, max atom move = 1 2.37222e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5655 | 9.5655 | 9.5655 | 0.0 | 90.07 Neigh | 0.23834 | 0.23834 | 0.23834 | 0.0 | 2.24 Comm | 0.17828 | 0.17828 | 0.17828 | 0.0 | 1.68 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.6364 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 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 : 443658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443658 -197.67874 -197.67874 -3.899356 16.262216 -2.5918721 -25.368412 -197.67874 0 443700 -197.67881 -197.67881 -0.17863425 -0.51488063 -0.13207129 0.11104916 -197.67881 0 443800 -197.67881 -197.67881 0.37753538 0.6507703 0.54400835 -0.062172519 -197.67881 0 443900 -197.67881 -197.67881 0.0055286683 -0.020808803 0.022679409 0.014715398 -197.67881 0 444000 -197.67881 -197.67881 0.043271723 0.032948791 0.0051644247 0.091701952 -197.67881 0 444046 -197.67881 -197.67881 0.01117386 0.015334866 0.020032552 -0.0018458374 -197.67881 0 Loop time of 6.45989 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.678735867 -197.678814267 -197.678814267 Force two-norm initial, final = 0.0994881 8.63862e-05 Force max component initial, final = 0.0815716 6.44137e-05 Final line search alpha, max atom move = 1 6.44137e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9863 | 5.9863 | 5.9863 | 0.0 | 92.67 Neigh | 0.058823 | 0.058823 | 0.058823 | 0.0 | 0.91 Comm | 0.078584 | 0.078584 | 0.078584 | 0.0 | 1.22 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Other | | 0.3352 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444046 -197.70395 -197.70395 -2.9572284 38.829545 -3.1604509 -44.54078 -197.70395 0 444100 -197.7042 -197.7042 -0.31113994 -0.41032233 -1.435944 0.91284654 -197.7042 0 444200 -197.70421 -197.70421 0.06264562 -0.81081439 0.21898162 0.77976963 -197.70421 0 444300 -197.70421 -197.70421 0.047849195 0.034440933 0.00071002276 0.10839663 -197.70421 0 444400 -197.70421 -197.70421 -0.06378114 -0.053735401 -0.068820866 -0.068787153 -197.70421 0 444500 -197.70421 -197.70421 0.0091599085 0.042199791 0.034435555 -0.049155621 -197.70421 0 444600 -197.70421 -197.70421 0.00096768708 0.0044268491 -0.0046666674 0.0031428795 -197.70421 0 444700 -197.70421 -197.70421 0.00046180483 0.00051324318 0.0034195752 -0.0025474038 -197.70421 0 444800 -197.70421 -197.70421 0.0021746982 0.0016894695 0.0018479759 0.0029866491 -197.70421 0 444900 -197.70421 -197.70421 -1.0058729e-08 8.4826189e-08 -1.608106e-07 4.580823e-08 -197.70421 0 444987 -197.70421 -197.70421 -2.142698e-09 -3.1990063e-09 -2.9001671e-09 -3.2892052e-10 -197.70421 0 Loop time of 15.8366 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.703954267 -197.704207822 -197.704207822 Force two-norm initial, final = 0.19375 2.55131e-11 Force max component initial, final = 0.143215 1.02843e-11 Final line search alpha, max atom move = 1 1.02843e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.235 | 14.235 | 14.235 | 0.0 | 89.89 Neigh | 0.37891 | 0.37891 | 0.37891 | 0.0 | 2.39 Comm | 0.40508 | 0.40508 | 0.40508 | 0.0 | 2.56 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.018288 | 0.018288 | 0.018288 | 0.0 | 0.12 Other | | 0.7986 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444987 -197.73873 -197.73873 -15.974994 40.653408 -4.2569296 -84.321462 -197.73873 0 445000 -197.7392 -197.7392 0.98192515 2.6510918 -3.331835 3.6265186 -197.7392 0 445100 -197.73931 -197.73931 0.059481564 -0.075694545 -0.40256204 0.65670127 -197.73931 0 445200 -197.73931 -197.73931 -0.16034716 -0.2189655 -0.26531329 0.0032373116 -197.73931 0 445300 -197.73932 -197.73932 0.13899321 0.13610712 0.19705942 0.083813103 -197.73932 0 445400 -197.73932 -197.73932 0.009427766 -0.0022110253 0.0094048582 0.021089465 -197.73932 0 445500 -197.73932 -197.73932 -0.00010898397 0.0013008842 0.0003104978 -0.0019383339 -197.73932 0 445550 -197.73932 -197.73932 -0.0048814082 -0.0046760485 -0.0031624929 -0.0068056831 -197.73932 0 Loop time of 9.61091 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.738725517 -197.73931536 -197.73931536 Force two-norm initial, final = 0.306136 2.8824e-05 Force max component initial, final = 0.271115 2.18838e-05 Final line search alpha, max atom move = 1 2.18838e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5301 | 8.5301 | 8.5301 | 0.0 | 88.75 Neigh | 0.36055 | 0.36055 | 0.36055 | 0.0 | 3.75 Comm | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.54 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.571 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 445550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445550 -197.78197 -197.78197 -19.289213 51.930894 -4.7510558 -105.04748 -197.78197 0 445600 -197.78283 -197.78283 1.4210864 0.81824674 -0.94889103 4.3939034 -197.78283 0 445700 -197.7829 -197.7829 -1.9418416 -2.3030152 -2.5562311 -0.96627847 -197.7829 0 445800 -197.78291 -197.78291 0.029470688 -0.54269916 -0.18579165 0.81690287 -197.78291 0 445900 -197.78291 -197.78291 -0.080981892 -0.05826459 -0.1114759 -0.073205188 -197.78291 0 446000 -197.78291 -197.78291 8.7883862e-05 0.00099594904 -0.00050538773 -0.00022690972 -197.78291 0 446024 -197.78291 -197.78291 0.0012886929 0.0014024751 0.0022755581 0.00018804569 -197.78291 0 Loop time of 8.8725 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.781968248 -197.782908207 -197.782908207 Force two-norm initial, final = 0.383166 8.86533e-06 Force max component initial, final = 0.337711 7.31496e-06 Final line search alpha, max atom move = 1 7.31496e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3191 | 7.3191 | 7.3191 | 0.0 | 82.49 Neigh | 0.88159 | 0.88159 | 0.88159 | 0.0 | 9.94 Comm | 0.13656 | 0.13656 | 0.13656 | 0.0 | 1.54 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.01 Other | | 0.534 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 Neighbor list builds = 204 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446024 -197.83236 -197.83236 -28.060315 52.822179 -8.71212 -128.29101 -197.83236 0 446100 -197.83369 -197.83369 3.0870625 0.82424502 7.5922117 0.84473065 -197.83369 0 446200 -197.83376 -197.83376 -1.4929817 -1.9922452 -1.2929324 -1.1937674 -197.83376 0 446300 -197.83377 -197.83377 0.70603207 0.56108518 1.5692063 -0.012195293 -197.83377 0 446400 -197.83377 -197.83377 -0.016966311 0.0030807464 -0.01720148 -0.0367782 -197.83377 0 446500 -197.83377 -197.83377 -0.023254493 -0.042392371 -0.011306693 -0.016064416 -197.83377 0 446600 -197.83377 -197.83377 -0.04410651 -0.031761381 -0.078930002 -0.021628148 -197.83377 0 446700 -197.83377 -197.83377 -0.034370064 -0.0084176267 -0.04522518 -0.049467386 -197.83377 0 446800 -197.83377 -197.83377 -0.00013285226 0.0016116762 -0.0041155292 0.0021052962 -197.83377 0 446806 -197.83377 -197.83377 -0.00091425049 -0.0010054336 -0.00075703269 -0.00098028517 -197.83377 0 Loop time of 13.4929 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.832357815 -197.833774656 -197.833774656 Force two-norm initial, final = 0.454102 8.48128e-06 Force max component initial, final = 0.412373 3.23025e-06 Final line search alpha, max atom move = 1 3.23025e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.741 | 11.741 | 11.741 | 0.0 | 87.02 Neigh | 0.71228 | 0.71228 | 0.71228 | 0.0 | 5.28 Comm | 0.27726 | 0.27726 | 0.27726 | 0.0 | 2.05 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.01 Other | | 0.7603 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446806 -197.8892 -197.8892 -39.754053 53.854678 -15.957392 -157.15945 -197.8892 0 446900 -197.89105 -197.89105 1.1322672 0.73764439 1.4989196 1.1602377 -197.89105 0 447000 -197.89108 -197.89108 0.20581387 0.53233294 0.022932285 0.062176396 -197.89108 0 447100 -197.89108 -197.89108 -0.28453139 -0.45028032 -0.54390443 0.14059058 -197.89108 0 447200 -197.89108 -197.89108 0.0099418586 0.070704998 -0.016505149 -0.024374274 -197.89108 0 447300 -197.89108 -197.89108 -0.00095250037 0.0035282287 -0.00346454 -0.0029211898 -197.89108 0 447400 -197.89108 -197.89108 -0.00035996545 -0.00066633636 -0.0001902161 -0.00022334388 -197.89108 0 447410 -197.89108 -197.89108 -0.00055513697 -0.0012830471 -0.00075948412 0.00037712033 -197.89108 0 Loop time of 10.3819 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.889196264 -197.891084993 -197.891084993 Force two-norm initial, final = 0.543859 5.18943e-06 Force max component initial, final = 0.505022 4.12079e-06 Final line search alpha, max atom move = 1 4.12079e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3238 | 9.3238 | 9.3238 | 0.0 | 89.81 Neigh | 0.27496 | 0.27496 | 0.27496 | 0.0 | 2.65 Comm | 0.21568 | 0.21568 | 0.21568 | 0.0 | 2.08 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.566 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 447410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447410 -197.95014 -197.95014 -38.423066 64.179594 -2.7517037 -176.69709 -197.95014 0 447500 -197.95231 -197.95231 -1.6437391 -13.936022 -5.8789756 14.88378 -197.95231 0 447600 -197.95241 -197.95241 -0.77228544 -3.8363938 -3.8429296 5.362467 -197.95241 0 447700 -197.95243 -197.95243 -0.88477674 0.55610903 -0.31787237 -2.8925669 -197.95243 0 447800 -197.95243 -197.95243 -0.44528261 -0.23246471 -0.54331225 -0.56007086 -197.95243 0 447900 -197.95244 -197.95244 0.14765634 0.41397245 0.15489992 -0.12590336 -197.95244 0 448000 -197.95244 -197.95244 -0.085106567 -0.29771435 -0.082450152 0.1248448 -197.95244 0 448100 -197.95244 -197.95244 -0.11904537 -0.18451291 -0.10748501 -0.065138204 -197.95244 0 448200 -197.95244 -197.95244 -0.24024381 -0.47386863 -0.25982291 0.0129601 -197.95244 0 448300 -197.95244 -197.95244 0.32530969 0.12344149 0.39268361 0.45980398 -197.95244 0 448400 -197.95244 -197.95244 0.00197549 -0.0013495777 0.20984963 -0.20257358 -197.95244 0 448500 -197.95244 -197.95244 -0.058368787 -0.048473856 -0.11263392 -0.013998582 -197.95244 0 448600 -197.95244 -197.95244 -0.060137719 -0.064431261 0.057382718 -0.17336461 -197.95244 0 448700 -197.95244 -197.95244 0.021964149 0.023889124 0.005249783 0.036753541 -197.95244 0 448800 -197.95244 -197.95244 -0.015487704 -0.0041476372 -0.0020003013 -0.040315174 -197.95244 0 448900 -197.95244 -197.95244 -0.00060434542 -0.0003183041 -0.00048482592 -0.0010099062 -197.95244 0 449000 -197.95244 -197.95244 -4.6932043e-07 8.9330762e-07 -4.8738726e-06 2.5726037e-06 -197.95244 0 449100 -197.95244 -197.95244 4.9335686e-07 1.0911261e-06 1.1097322e-06 -7.207877e-07 -197.95244 0 449200 -197.95244 -197.95244 -8.2046259e-09 2.0672886e-07 1.4414066e-07 -3.754834e-07 -197.95244 0 449251 -197.95244 -197.95244 -6.4127153e-09 1.2448709e-08 -4.1241664e-08 9.5548097e-09 -197.95244 0 Loop time of 32.284 on 1 procs for 1841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.950138342 -197.952438481 -197.952438481 Force two-norm initial, final = 0.611549 1.54763e-10 Force max component initial, final = 0.567634 1.32459e-10 Final line search alpha, max atom move = 1 1.32459e-10 Iterations, force evaluations = 1841 3681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.063 | 28.063 | 28.063 | 0.0 | 86.93 Neigh | 1.7256 | 1.7256 | 1.7256 | 0.0 | 5.34 Comm | 0.76169 | 0.76169 | 0.76169 | 0.0 | 2.36 Output | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.00 Modify | 0.0041597 | 0.0041597 | 0.0041597 | 0.0 | 0.01 Other | | 1.728 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23221 ave 23221 max 23221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23221 Ave neighs/atom = 200.181 Neighbor list builds = 376 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449251 -198.01173 -198.01173 -29.393305 57.11084 -4.6478278 -140.64293 -198.01173 0 449300 -198.01337 -198.01337 3.3905084 3.9115737 6.8038093 -0.54385796 -198.01337 0 449400 -198.01352 -198.01352 2.8799402 1.9419953 3.8344571 2.8633681 -198.01352 0 449500 -198.01354 -198.01354 0.86436387 0.80970454 0.97212664 0.81126044 -198.01354 0 449600 -198.01355 -198.01355 -0.0046455574 0.035385152 0.019026537 -0.068348361 -198.01355 0 449691 -198.01355 -198.01355 -0.0084951663 -0.0086013436 -0.0055420328 -0.011342123 -198.01355 0 Loop time of 8.76761 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.011730656 -198.013549449 -198.013549449 Force two-norm initial, final = 0.496548 5.06196e-05 Force max component initial, final = 0.451678 3.6432e-05 Final line search alpha, max atom move = 1 3.6432e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.598 | 6.598 | 6.598 | 0.0 | 75.25 Neigh | 1.4801 | 1.4801 | 1.4801 | 0.0 | 16.88 Comm | 0.28339 | 0.28339 | 0.28339 | 0.0 | 3.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.24 Other | | 0.3848 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 306 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449691 -198.06836 -198.06836 -33.166297 51.216364 -0.95003654 -149.76522 -198.06836 0 449700 -198.06947 -198.06947 -21.646783 22.306141 -58.917606 -28.328884 -198.06947 0 449800 -198.07008 -198.07008 4.6658985 9.4222126 3.143655 1.4318279 -198.07008 0 449900 -198.07012 -198.07012 1.9634956 2.1149599 3.7365501 0.038976854 -198.07012 0 450000 -198.07013 -198.07013 -0.19765531 -0.11992621 0.056968143 -0.53000785 -198.07013 0 450100 -198.07014 -198.07014 0.090650276 -0.10895309 0.51475451 -0.13385059 -198.07014 0 450200 -198.07014 -198.07014 0.047710169 -0.064974214 0.042737883 0.16536684 -198.07014 0 450300 -198.07014 -198.07014 0.050380197 0.0076029329 0.049188206 0.094349452 -198.07014 0 450400 -198.07014 -198.07014 0.0031867314 -0.0089231105 0.062652925 -0.04416962 -198.07014 0 450500 -198.07014 -198.07014 7.9022409e-05 0.00015405567 -2.8194791e-05 0.00011120635 -198.07014 0 450600 -198.07014 -198.07014 6.5891769e-06 3.9699933e-05 3.6784627e-05 -5.671703e-05 -198.07014 0 450700 -198.07014 -198.07014 1.0291605e-06 2.001283e-06 3.5524016e-07 7.3095828e-07 -198.07014 0 450800 -198.07014 -198.07014 -1.498045e-08 1.4512253e-06 -1.4958487e-06 -3.1787491e-10 -198.07014 0 450900 -198.07014 -198.07014 -7.3130763e-09 -1.9736227e-08 -9.0484636e-10 -1.2981558e-09 -198.07014 0 450972 -198.07014 -198.07014 -2.6513537e-10 -3.7750409e-11 -7.1524617e-11 -6.8613108e-10 -198.07014 0 Loop time of 22.6013 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06836343 -198.070137845 -198.070137845 Force two-norm initial, final = 0.515687 3.00512e-12 Force max component initial, final = 0.480874 2.20351e-12 Final line search alpha, max atom move = 1 2.20351e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 85.15 Neigh | 1.5238 | 1.5238 | 1.5238 | 0.0 | 6.74 Comm | 0.61739 | 0.61739 | 0.61739 | 0.0 | 2.73 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.00263 | 0.00263 | 0.00263 | 0.0 | 0.01 Other | | 1.211 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 327 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450972 -198.11671 -198.11671 -26.275177 39.728204 4.173881 -122.72761 -198.11671 0 451000 -198.11786 -198.11786 -0.3087518 3.0701864 1.0203095 -5.0167513 -198.11786 0 451100 -198.11802 -198.11802 0.41359439 -0.41565647 2.6013359 -0.94489628 -198.11802 0 451200 -198.11804 -198.11804 0.20944853 0.54159902 -0.054188592 0.14093516 -198.11804 0 451300 -198.11804 -198.11804 -0.30269377 -0.43144868 -0.056703465 -0.41992915 -198.11804 0 451400 -198.11804 -198.11804 0.063681402 0.35385307 -0.076626586 -0.086182278 -198.11804 0 451500 -198.11804 -198.11804 0.0085071366 -0.027602603 0.02019319 0.032930823 -198.11804 0 451600 -198.11804 -198.11804 0.001328811 0.010463081 -0.011935968 0.0054593207 -198.11804 0 451700 -198.11804 -198.11804 4.168151e-05 0.00029460905 -0.0024959009 0.0023263364 -198.11804 0 451800 -198.11804 -198.11804 1.1174791e-06 1.1826071e-06 -4.0531195e-07 2.575142e-06 -198.11804 0 451900 -198.11804 -198.11804 8.3900935e-07 1.5084998e-06 8.6972657e-07 1.3880164e-07 -198.11804 0 452000 -198.11804 -198.11804 -3.7968799e-07 -3.9774524e-08 4.9339188e-07 -1.5926813e-06 -198.11804 0 452100 -198.11804 -198.11804 3.3816225e-09 2.0317429e-07 -4.4385514e-08 -1.4864391e-07 -198.11804 0 452200 -198.11804 -198.11804 2.7141803e-09 3.8707942e-09 7.216371e-10 3.5501097e-09 -198.11804 0 452263 -198.11804 -198.11804 1.209873e-10 -8.7283231e-10 7.3500846e-10 5.0078574e-10 -198.11804 0 Loop time of 21.8435 on 1 procs for 1291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.116707027 -198.11803853 -198.11803853 Force two-norm initial, final = 0.421018 5.55164e-12 Force max component initial, final = 0.393971 2.80076e-12 Final line search alpha, max atom move = 1 2.80076e-12 Iterations, force evaluations = 1291 2581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 89.00 Neigh | 0.70108 | 0.70108 | 0.70108 | 0.0 | 3.21 Comm | 0.49532 | 0.49532 | 0.49532 | 0.0 | 2.27 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0027132 | 0.0027132 | 0.0027132 | 0.0 | 0.01 Other | | 1.203 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 141 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452263 -198.15298 -198.15298 -9.0981126 33.164317 14.437251 -74.895906 -198.15298 0 452300 -198.1535 -198.1535 4.8530988 7.0002773 3.2654867 4.2935325 -198.1535 0 452400 -198.15357 -198.15357 0.57564992 2.4692891 0.71800159 -1.4603409 -198.15357 0 452500 -198.15357 -198.15357 0.18489037 0.22761674 0.22151622 0.10553815 -198.15357 0 452600 -198.15357 -198.15357 0.028690009 0.11959304 -0.084313311 0.050790299 -198.15357 0 452700 -198.15357 -198.15357 -0.073524474 -0.098687187 -0.058617744 -0.063268491 -198.15357 0 452800 -198.15357 -198.15357 0.0012533921 0.00075496277 0.00068076769 0.002324446 -198.15357 0 452900 -198.15357 -198.15357 6.0798657e-05 0.00011321815 0.0005009382 -0.00043176038 -198.15357 0 453000 -198.15357 -198.15357 -3.7995715e-07 -1.1552085e-05 -1.0896334e-05 2.1308547e-05 -198.15357 0 453023 -198.15357 -198.15357 -2.6358901e-07 -8.1032226e-07 1.2153147e-06 -1.1957594e-06 -198.15357 0 Loop time of 13.1592 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.152975225 -198.153569557 -198.153569557 Force two-norm initial, final = 0.272314 1.80147e-07 Force max component initial, final = 0.240378 5.69106e-08 Final line search alpha, max atom move = 0.5 2.84553e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.577 | 11.577 | 11.577 | 0.0 | 87.98 Neigh | 0.56575 | 0.56575 | 0.56575 | 0.0 | 4.30 Comm | 0.30098 | 0.30098 | 0.30098 | 0.0 | 2.29 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.17 Other | | 0.6927 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 453023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453023 -198.17355 -198.17355 -2.5793695 12.459112 20.106286 -40.303507 -198.17355 0 453100 -198.17373 -198.17373 0.65825705 0.273609 0.65354669 1.0476155 -198.17373 0 453200 -198.17373 -198.17373 -0.1519142 -0.39541618 -0.32494578 0.26461938 -198.17373 0 453300 -198.17373 -198.17373 0.0068803621 0.086886464 0.02215707 -0.088402447 -198.17373 0 453400 -198.17373 -198.17373 -0.035005378 -0.028243531 -0.038685509 -0.038087094 -198.17373 0 453500 -198.17373 -198.17373 -0.00056147278 -0.0021318465 -0.0030891791 0.0035366073 -198.17373 0 453524 -198.17373 -198.17373 -0.0036759649 0.0011726745 -0.0079051732 -0.0042953958 -198.17373 0 Loop time of 8.38712 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173546111 -198.173728215 -198.173728215 Force two-norm initial, final = 0.153074 2.93153e-05 Force max component initial, final = 0.129346 2.53681e-05 Final line search alpha, max atom move = 1 2.53681e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.618 | 7.618 | 7.618 | 0.0 | 90.83 Neigh | 0.14183 | 0.14183 | 0.14183 | 0.0 | 1.69 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 1.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.01 Other | | 0.5204 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 453524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453524 -198.17718 -198.17718 -1.4694419 -17.284359 21.85171 -8.9756759 -198.17718 0 453600 -198.17721 -198.17721 -0.19615194 -0.58644896 0.17721624 -0.17922309 -198.17721 0 453700 -198.17721 -198.17721 0.49616655 0.30269747 0.45249096 0.7333112 -198.17721 0 453800 -198.17721 -198.17721 -0.046007112 0.081123894 -0.1623647 -0.05678053 -198.17721 0 453900 -198.17721 -198.17721 -0.00083190231 -0.0088981453 0.0021926205 0.0042098179 -198.17721 0 454000 -198.17721 -198.17721 -0.00039320801 -0.0029397272 -0.0025500123 0.0043101155 -198.17721 0 454075 -198.17721 -198.17721 0.00025463766 0.00072984828 0.00061997816 -0.00058591345 -198.17721 0 Loop time of 9.07328 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 = -198.17718402 -198.177207521 -198.177207521 Force two-norm initial, final = 0.0943876 3.6112e-06 Force max component initial, final = 0.0701271 2.34241e-06 Final line search alpha, max atom move = 1 2.34241e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2346 | 8.2346 | 8.2346 | 0.0 | 90.76 Neigh | 0.048949 | 0.048949 | 0.048949 | 0.0 | 0.54 Comm | 0.23267 | 0.23267 | 0.23267 | 0.0 | 2.56 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.01 Other | | 0.5557 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 454075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454075 -198.16425 -198.16425 2.6796212 -40.614529 26.12513 22.528263 -198.16425 0 454100 -198.16433 -198.16433 0.41328509 0.030479418 0.7749176 0.43445825 -198.16433 0 454200 -198.16434 -198.16434 -0.0728018 -0.30714173 0.20408089 -0.11534456 -198.16434 0 454300 -198.16434 -198.16434 -0.013670163 0.072152595 -0.10071037 -0.01245271 -198.16434 0 454400 -198.16434 -198.16434 -0.00065143442 -0.003652618 0.0027287635 -0.0010304487 -198.16434 0 454500 -198.16434 -198.16434 2.8856659e-05 2.9298925e-05 2.8232659e-05 2.9038393e-05 -198.16434 0 454586 -198.16434 -198.16434 -2.567021e-07 -4.7020162e-07 -9.6352296e-09 -2.9026945e-07 -198.16434 0 Loop time of 8.48224 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 = -198.164251319 -198.164339044 -198.164339044 Force two-norm initial, final = 0.17218 6.25525e-09 Force max component initial, final = 0.13034 1.50928e-09 Final line search alpha, max atom move = 1 1.50928e-09 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8245 | 7.8245 | 7.8245 | 0.0 | 92.25 Neigh | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.45 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 1.43 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.01 Other | | 0.4966 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 454586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454586 -198.13768 -198.13768 2.3938196 -67.993414 22.033498 53.141374 -198.13768 0 454600 -198.13797 -198.13797 0.095690026 1.2851267 0.52696592 -1.5250226 -198.13797 0 454700 -198.13802 -198.13802 -0.63458563 -0.45380423 -1.3916882 -0.058264432 -198.13802 0 454800 -198.13803 -198.13803 0.039641379 -0.024765349 0.18854315 -0.044853667 -198.13803 0 454900 -198.13803 -198.13803 -0.23221513 -0.1823219 -0.37413899 -0.14018451 -198.13803 0 455000 -198.13803 -198.13803 -0.00039571634 -0.00028218096 -0.00026482201 -0.00064014605 -198.13803 0 455100 -198.13803 -198.13803 -3.3159187e-07 -2.030485e-07 -7.1652719e-08 -7.2007438e-07 -198.13803 0 455200 -198.13803 -198.13803 -3.4349612e-09 -1.3442097e-08 -3.2080328e-09 6.3452463e-09 -198.13803 0 Loop time of 10.7201 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137682888 -198.138029873 -198.138029873 Force two-norm initial, final = 0.288643 5.50493e-11 Force max component initial, final = 0.218208 4.31525e-11 Final line search alpha, max atom move = 1 4.31525e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2724 | 9.2724 | 9.2724 | 0.0 | 86.50 Neigh | 0.61118 | 0.61118 | 0.61118 | 0.0 | 5.70 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 1.33 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.021719 | 0.021719 | 0.021719 | 0.0 | 0.20 Other | | 0.6724 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 126 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 : 455200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455200 -198.10061 -198.10061 16.161278 -67.663903 30.883913 85.263824 -198.10061 0 455300 -198.10132 -198.10132 0.067388115 1.3095905 -0.8979666 -0.20945952 -198.10132 0 455400 -198.10133 -198.10133 -0.089613136 0.11040944 -0.035630802 -0.34361805 -198.10133 0 455500 -198.10133 -198.10133 0.0010982685 0.0013814286 0.0099091429 -0.0079957661 -198.10133 0 455600 -198.10133 -198.10133 0.00014043767 3.4786924e-05 0.00013074617 0.0002557799 -198.10133 0 455700 -198.10133 -198.10133 4.224734e-07 5.2431467e-07 2.9439334e-07 4.4871218e-07 -198.10133 0 455800 -198.10133 -198.10133 2.1919647e-09 -2.7653343e-09 4.3484924e-09 4.9927361e-09 -198.10133 0 455900 -198.10133 -198.10133 -2.0607115e-09 -7.9510594e-10 -5.9934932e-11 -5.3270937e-09 -198.10133 0 455987 -198.10133 -198.10133 4.1221799e-10 4.1237525e-11 9.6327079e-10 2.3214566e-10 -198.10133 0 Loop time of 13.2328 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.100612917 -198.10132802 -198.10132802 Force two-norm initial, final = 0.36775 4.03552e-12 Force max component initial, final = 0.273639 3.09126e-12 Final line search alpha, max atom move = 1 3.09126e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.018 | 12.018 | 12.018 | 0.0 | 90.82 Neigh | 0.35398 | 0.35398 | 0.35398 | 0.0 | 2.68 Comm | 0.27647 | 0.27647 | 0.27647 | 0.0 | 2.09 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.01 Other | | 0.5821 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455987 -198.0699 -198.0699 13.906395 -1.2810906 -28.942778 71.943055 -198.0699 0 456000 -198.07025 -198.07025 0.041181152 5.4967513 15.070012 -20.44322 -198.07025 0 456100 -198.07036 -198.07036 -0.85039779 -0.72930322 0.31519025 -2.1370804 -198.07036 0 456200 -198.07036 -198.07036 0.0084499915 0.016041036 -0.0083978874 0.017706826 -198.07036 0 456300 -198.07036 -198.07036 0.015186024 0.0082422233 0.023223091 0.014092758 -198.07036 0 456400 -198.07036 -198.07036 -3.2923021e-05 -1.8326395e-05 -1.9726092e-05 -6.0716575e-05 -198.07036 0 456500 -198.07036 -198.07036 -2.870244e-07 1.1679775e-06 -8.4808453e-07 -1.1809661e-06 -198.07036 0 456540 -198.07036 -198.07036 6.3687493e-08 2.890759e-08 1.0798115e-07 5.4173739e-08 -198.07036 0 Loop time of 9.41955 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.069896361 -198.070364551 -198.070364551 Force two-norm initial, final = 0.253553 7.2639e-10 Force max component initial, final = 0.230912 3.46653e-10 Final line search alpha, max atom move = 0.5 1.73326e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4948 | 8.4948 | 8.4948 | 0.0 | 90.18 Neigh | 0.21106 | 0.21106 | 0.21106 | 0.0 | 2.24 Comm | 0.090197 | 0.090197 | 0.090197 | 0.0 | 0.96 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.01 Other | | 0.622 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 456540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456540 -198.02111 -198.02111 15.588957 -84.624028 24.485158 106.90574 -198.02111 0 456600 -198.02219 -198.02219 -0.89403919 -2.2905392 -4.0270585 3.6354801 -198.02219 0 456700 -198.02222 -198.02222 -0.26638305 -0.17725314 -0.27262599 -0.34927003 -198.02222 0 456800 -198.02223 -198.02223 -0.044438331 0.023236211 -0.046733645 -0.10981756 -198.02223 0 456900 -198.02223 -198.02223 -0.0088522012 0.033284229 0.05703622 -0.11687705 -198.02223 0 457000 -198.02223 -198.02223 -0.021976174 -0.029388728 -0.026443116 -0.010096676 -198.02223 0 457040 -198.02223 -198.02223 -4.9946852e-05 -0.00031329633 8.5051383e-05 7.8404387e-05 -198.02223 0 Loop time of 8.68113 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.021109687 -198.022225656 -198.022225656 Force two-norm initial, final = 0.450951 2.21915e-06 Force max component initial, final = 0.343162 1.00613e-06 Final line search alpha, max atom move = 1 1.00613e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6255 | 7.6255 | 7.6255 | 0.0 | 87.84 Neigh | 0.47787 | 0.47787 | 0.47787 | 0.0 | 5.50 Comm | 0.14994 | 0.14994 | 0.14994 | 0.0 | 1.73 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.01 Other | | 0.4264 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 457040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457040 -197.97161 -197.97161 25.378956 -67.975461 25.684136 118.42819 -197.97161 0 457100 -197.97277 -197.97277 4.0520943 6.2254286 3.0977566 2.8330978 -197.97277 0 457200 -197.97284 -197.97284 -2.6386091 -3.0239881 -3.9444824 -0.94735676 -197.97284 0 457300 -197.97285 -197.97285 -0.040826868 -0.0095623016 -0.10238806 -0.010530237 -197.97285 0 457400 -197.97285 -197.97285 0.057050172 0.0052552504 0.099826154 0.066069111 -197.97285 0 457500 -197.97285 -197.97285 -0.0015895052 -0.010214357 0.0020567169 0.0033891246 -197.97285 0 457600 -197.97285 -197.97285 0.0010849211 2.284473e-05 0.0056640542 -0.0024321357 -197.97285 0 457700 -197.97285 -197.97285 -9.0685628e-05 0.0062344693 -0.0037029138 -0.0028036124 -197.97285 0 457800 -197.97285 -197.97285 0.00078423781 0.00084805514 0.00087805253 0.00062660575 -197.97285 0 457900 -197.97285 -197.97285 1.8141827e-05 3.9256953e-05 4.623542e-05 -3.1066891e-05 -197.97285 0 458000 -197.97285 -197.97285 3.1847944e-09 2.8677255e-08 -1.0545595e-08 -8.577277e-09 -197.97285 0 458100 -197.97285 -197.97285 -5.2044773e-10 -1.7063807e-10 -1.1113119e-10 -1.2795739e-09 -197.97285 0 458161 -197.97285 -197.97285 -6.1729129e-10 -1.1654158e-10 -1.5157311e-09 -2.1960119e-10 -197.97285 0 Loop time of 19.6763 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.971605782 -197.97285244 -197.97285244 Force two-norm initial, final = 0.452994 6.89846e-12 Force max component initial, final = 0.38019 4.86622e-12 Final line search alpha, max atom move = 1 4.86622e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 86.46 Neigh | 1.1064 | 1.1064 | 1.1064 | 0.0 | 5.62 Comm | 0.39202 | 0.39202 | 0.39202 | 0.0 | 1.99 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0025618 | 0.0025618 | 0.0025618 | 0.0 | 0.01 Other | | 1.162 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 232 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458161 -197.9252 -197.9252 20.992691 -72.658878 22.899909 112.73704 -197.9252 0 458200 -197.92625 -197.92625 1.5475193 0.21646523 1.1278542 3.2982384 -197.92625 0 458300 -197.92631 -197.92631 -2.0525526 -2.1229502 -2.2086319 -1.8260755 -197.92631 0 458400 -197.92631 -197.92631 -0.059416199 0.33829215 -0.036858518 -0.47968223 -197.92631 0 458500 -197.92631 -197.92631 0.12068202 0.30491742 0.29866517 -0.24153652 -197.92631 0 458600 -197.92631 -197.92631 -0.15880204 -0.23715984 -0.16673882 -0.072507462 -197.92631 0 458700 -197.92631 -197.92631 -0.00072007233 -0.00027461762 -0.0022966873 0.00041108792 -197.92631 0 458800 -197.92631 -197.92631 -0.00038573992 -0.00030553832 0.00014501411 -0.00099669555 -197.92631 0 458895 -197.92631 -197.92631 2.6621483e-07 2.5797149e-06 -2.5502527e-06 7.6918231e-07 -197.92631 0 Loop time of 12.5311 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.925204148 -197.926314655 -197.926314655 Force two-norm initial, final = 0.443239 9.84954e-08 Force max component initial, final = 0.361989 2.31958e-08 Final line search alpha, max atom move = 0.5 1.15979e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 89.17 Neigh | 0.50437 | 0.50437 | 0.50437 | 0.0 | 4.02 Comm | 0.17854 | 0.17854 | 0.17854 | 0.0 | 1.42 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.01 Other | | 0.672 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 458895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458895 -197.88381 -197.88381 27.986531 -51.567862 20.750834 114.77662 -197.88381 0 458900 -197.88442 -197.88442 -15.326275 0.85613388 -24.094233 -22.740726 -197.88442 0 459000 -197.88483 -197.88483 0.03274758 0.99571116 -0.93040568 0.032937262 -197.88483 0 459100 -197.88485 -197.88485 -0.36406879 -0.73689124 -0.5564058 0.20109068 -197.88485 0 459200 -197.88485 -197.88485 0.027410717 0.19134593 0.23472773 -0.34384151 -197.88485 0 459300 -197.88485 -197.88485 -0.034480117 0.028216875 0.02792471 -0.15958194 -197.88485 0 459400 -197.88485 -197.88485 -0.031017835 -0.055978473 -0.043872427 0.0067973941 -197.88485 0 459419 -197.88485 -197.88485 -0.010982538 -0.0099810284 -0.0078750786 -0.015091506 -197.88485 0 Loop time of 9.20201 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883811303 -197.884852368 -197.884852368 Force two-norm initial, final = 0.415112 9.03533e-05 Force max component initial, final = 0.368592 4.84598e-05 Final line search alpha, max atom move = 1 4.84598e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9082 | 7.9082 | 7.9082 | 0.0 | 85.94 Neigh | 0.49274 | 0.49274 | 0.49274 | 0.0 | 5.35 Comm | 0.29118 | 0.29118 | 0.29118 | 0.0 | 3.16 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.01 Other | | 0.5084 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 459419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459419 -197.84998 -197.84998 9.6849415 -61.13055 13.84849 76.336884 -197.84998 0 459500 -197.85053 -197.85053 1.3194688 6.1385648 2.9865234 -5.1666817 -197.85053 0 459600 -197.85054 -197.85054 -0.02194909 0.54728023 -0.060062045 -0.55306546 -197.85054 0 459700 -197.85054 -197.85054 -0.067021017 0.017172477 -0.090495986 -0.12773954 -197.85054 0 459800 -197.85054 -197.85054 -0.0045673059 0.0012148734 0.0064439223 -0.021360713 -197.85054 0 459900 -197.85054 -197.85054 0.010905361 0.0018440658 0.0071862159 0.023685802 -197.85054 0 460000 -197.85054 -197.85054 0.019873968 0.02539201 0.01509843 0.019131463 -197.85054 0 460100 -197.85054 -197.85054 0.0221398 0.020409559 0.03404535 0.011964492 -197.85054 0 460103 -197.85054 -197.85054 0.0057294837 0.011795638 0.0066231535 -0.0012303402 -197.85054 0 Loop time of 11.755 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849978596 -197.850542612 -197.850542612 Force two-norm initial, final = 0.321745 5.15606e-05 Force max component initial, final = 0.245204 3.79e-05 Final line search alpha, max atom move = 1 3.79e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 87.59 Neigh | 0.51113 | 0.51113 | 0.51113 | 0.0 | 4.35 Comm | 0.22145 | 0.22145 | 0.22145 | 0.0 | 1.88 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.7247 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460103 -197.82566 -197.82566 26.118942 -37.740557 21.450073 94.64731 -197.82566 0 460200 -197.82614 -197.82614 -2.9744652 -0.61956331 -4.1698604 -4.133972 -197.82614 0 460300 -197.82616 -197.82616 -0.0070112843 0.026510688 0.26698379 -0.31452834 -197.82616 0 460400 -197.82616 -197.82616 -0.056586187 -0.023105379 -0.049878681 -0.0967745 -197.82616 0 460500 -197.82616 -197.82616 -0.030625243 0.066895973 -0.06604899 -0.092722711 -197.82616 0 460600 -197.82616 -197.82616 -0.0025693355 -0.00045431335 -0.00041182377 -0.0068418693 -197.82616 0 460700 -197.82616 -197.82616 -0.01457332 -0.076511159 -0.0030808464 0.035872046 -197.82616 0 460800 -197.82616 -197.82616 -0.0091352641 -0.011074001 -0.0063892299 -0.0099425617 -197.82616 0 460900 -197.82616 -197.82616 1.5778415e-05 -0.00032303618 -0.00038057791 0.00075094933 -197.82616 0 461000 -197.82616 -197.82616 1.7065631e-05 4.2411665e-06 2.8150983e-05 1.8804742e-05 -197.82616 0 461100 -197.82616 -197.82616 6.1782237e-08 6.0600392e-07 -7.4635142e-07 3.2569422e-07 -197.82616 0 461200 -197.82616 -197.82616 2.311797e-08 4.5723648e-08 1.5797479e-09 2.2050514e-08 -197.82616 0 461300 -197.82616 -197.82616 3.3721406e-10 4.336808e-10 2.0796829e-10 3.6999308e-10 -197.82616 0 461324 -197.82616 -197.82616 1.0867651e-10 5.5073843e-11 1.2424844e-10 1.4670726e-10 -197.82616 0 Loop time of 20.6127 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.825659938 -197.826164579 -197.826164579 Force two-norm initial, final = 0.337212 1.01039e-12 Force max component initial, final = 0.304054 4.71266e-13 Final line search alpha, max atom move = 1 4.71266e-13 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 89.57 Neigh | 0.42237 | 0.42237 | 0.42237 | 0.0 | 2.05 Comm | 0.56768 | 0.56768 | 0.56768 | 0.0 | 2.75 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0028017 | 0.0028017 | 0.0028017 | 0.0 | 0.01 Other | | 1.156 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 461324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461324 -197.81296 -197.81296 11.37022 -19.051811 12.425929 40.736541 -197.81296 0 461400 -197.81312 -197.81312 -0.17486387 -0.78308939 -0.1689811 0.42747887 -197.81312 0 461500 -197.81312 -197.81312 -0.51377836 0.35056353 -0.44570882 -1.4461898 -197.81312 0 461600 -197.81312 -197.81312 0.1568148 0.12766087 0.28381724 0.058966286 -197.81312 0 461700 -197.81312 -197.81312 -0.025309922 -0.046950679 -0.039103751 0.010124665 -197.81312 0 461800 -197.81312 -197.81312 -0.0071985033 0.0036857258 0.0032629648 -0.0285442 -197.81312 0 461900 -197.81312 -197.81312 -0.0097852148 0.0027612081 0.00039606118 -0.032512914 -197.81312 0 462000 -197.81312 -197.81312 -0.02195197 -0.014828858 -0.014787301 -0.036239752 -197.81312 0 462100 -197.81312 -197.81312 1.1698919e-05 7.5279011e-05 -9.4978108e-07 -3.9232473e-05 -197.81312 0 462200 -197.81312 -197.81312 1.9455025e-06 1.7847279e-06 1.9896087e-06 2.0621708e-06 -197.81312 0 462300 -197.81312 -197.81312 2.8420655e-08 2.1265448e-08 2.4418979e-08 3.9577538e-08 -197.81312 0 Loop time of 16.3446 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 = -197.812958463 -197.81312496 -197.81312496 Force two-norm initial, final = 0.15195 3.10017e-10 Force max component initial, final = 0.130894 1.2717e-10 Final line search alpha, max atom move = 1 1.2717e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 90.58 Neigh | 0.31119 | 0.31119 | 0.31119 | 0.0 | 1.90 Comm | 0.32021 | 0.32021 | 0.32021 | 0.0 | 1.96 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0022233 | 0.0022233 | 0.0022233 | 0.0 | 0.01 Other | | 0.9053 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22824 ave 22824 max 22824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22824 Ave neighs/atom = 196.759 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 : 462300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462300 -197.81049 -197.81049 6.6584028 -8.0464102 4.5758664 23.445752 -197.81049 0 462400 -197.81052 -197.81052 -0.8846354 -1.488654 -0.35201198 -0.81324026 -197.81052 0 462500 -197.81052 -197.81052 -0.10606815 -0.10893971 -0.036145954 -0.1731188 -197.81052 0 462600 -197.81053 -197.81053 -0.032683624 -0.056843475 -0.14524252 0.10403513 -197.81053 0 462700 -197.81053 -197.81053 0.0057099728 -0.0051431668 -0.0040623911 0.026335476 -197.81053 0 462800 -197.81053 -197.81053 0.00020441474 0.00022220504 0.00017148763 0.00021955155 -197.81053 0 462900 -197.81053 -197.81053 5.1391213e-06 7.6830323e-05 -5.5363128e-05 -6.0498312e-06 -197.81053 0 462949 -197.81053 -197.81053 1.2712058e-06 1.8760543e-06 2.8859151e-06 -9.4835211e-07 -197.81053 0 Loop time of 10.7285 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.810489205 -197.81052599 -197.81052599 Force two-norm initial, final = 0.0816791 1.27318e-08 Force max component initial, final = 0.0753442 9.2743e-09 Final line search alpha, max atom move = 1 9.2743e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7498 | 9.7498 | 9.7498 | 0.0 | 90.88 Neigh | 0.11738 | 0.11738 | 0.11738 | 0.0 | 1.09 Comm | 0.21445 | 0.21445 | 0.21445 | 0.0 | 2.00 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.6451 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462949 -197.81787 -197.81787 2.4179007 6.3141487 -3.6562202 4.5957735 -197.81787 0 463000 -197.81788 -197.81788 -0.094259864 0.28807629 -0.041974163 -0.52888172 -197.81788 0 463100 -197.81788 -197.81788 -0.4291715 -0.47492677 -0.24269628 -0.56989146 -197.81788 0 463200 -197.81788 -197.81788 0.082074872 0.26350188 0.032762067 -0.050039335 -197.81788 0 463300 -197.81788 -197.81788 -0.011500717 -0.0051368816 -0.0031168843 -0.026248386 -197.81788 0 463400 -197.81788 -197.81788 0.00048561741 -0.00032415777 0.00035209719 0.0014289128 -197.81788 0 463427 -197.81788 -197.81788 4.1372472e-05 -0.00031909586 0.00018895892 0.00025425435 -197.81788 0 Loop time of 7.87514 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.817865318 -197.817883872 -197.817883872 Force two-norm initial, final = 0.0296269 1.78381e-06 Force max component initial, final = 0.0202918 1.02547e-06 Final line search alpha, max atom move = 1 1.02547e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1872 | 7.1872 | 7.1872 | 0.0 | 91.26 Neigh | 0.022875 | 0.022875 | 0.022875 | 0.0 | 0.29 Comm | 0.13528 | 0.13528 | 0.13528 | 0.0 | 1.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.01 Other | | 0.5285 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 463427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463427 -197.83559 -197.83559 -11.34858 32.348053 -19.547163 -46.84663 -197.83559 0 463500 -197.83575 -197.83575 1.5358864 2.7254206 2.88398 -1.0017416 -197.83575 0 463600 -197.83577 -197.83577 -0.18586131 -1.1281824 -1.1222563 1.6928548 -197.83577 0 463700 -197.83578 -197.83578 0.21397913 0.60500227 0.60328356 -0.56634844 -197.83578 0 463800 -197.83578 -197.83578 0.082399443 0.47516747 0.18588445 -0.4138536 -197.83578 0 463900 -197.83578 -197.83578 -0.0030443072 0.015964687 -0.0012083818 -0.023889227 -197.83578 0 464000 -197.83578 -197.83578 0.0084075383 0.0055662241 0.0034423338 0.016214057 -197.83578 0 464100 -197.83578 -197.83578 -0.0049996642 -0.0057019006 -0.0016689778 -0.0076281142 -197.83578 0 464173 -197.83578 -197.83578 1.91102e-06 1.8791372e-06 8.0252526e-07 3.0513974e-06 -197.83578 0 Loop time of 13.4687 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.835586918 -197.835778779 -197.835778779 Force two-norm initial, final = 0.195404 7.45867e-08 Force max component initial, final = 0.150553 1.55296e-08 Final line search alpha, max atom move = 0.5 7.76481e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.462 | 11.462 | 11.462 | 0.0 | 85.10 Neigh | 1.0542 | 1.0542 | 1.0542 | 0.0 | 7.83 Comm | 0.22609 | 0.22609 | 0.22609 | 0.0 | 1.68 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.01 Other | | 0.7245 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 230 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464173 -197.86302 -197.86302 -3.5611418 42.870861 -11.491175 -42.063112 -197.86302 0 464200 -197.86329 -197.86329 2.4389506 -3.1682638 7.6870233 2.7980922 -197.86329 0 464300 -197.86331 -197.86331 -1.165433 -0.79704586 -1.0866986 -1.6125546 -197.86331 0 464400 -197.86332 -197.86332 -1.9005956 -1.6424382 -2.2335593 -1.8257894 -197.86332 0 464500 -197.86332 -197.86332 -0.051079699 -0.075207744 -0.04339225 -0.034639102 -197.86332 0 464600 -197.86332 -197.86332 -0.025271906 0.0097428611 -0.066322967 -0.019235612 -197.86332 0 464700 -197.86332 -197.86332 -0.0056274936 -0.0043474233 -0.0033522733 -0.0091827841 -197.86332 0 464800 -197.86332 -197.86332 -9.7462184e-06 -4.7688752e-05 2.9129893e-05 -1.0679796e-05 -197.86332 0 464900 -197.86332 -197.86332 -5.4756489e-08 -7.3798684e-06 7.1906887e-06 2.4910228e-08 -197.86332 0 464964 -197.86332 -197.86332 -1.5183158e-09 -2.6245504e-08 9.7580901e-09 1.1932466e-08 -197.86332 0 Loop time of 13.3713 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863020095 -197.863319008 -197.863319008 Force two-norm initial, final = 0.200621 1.11892e-10 Force max component initial, final = 0.137759 8.43206e-11 Final line search alpha, max atom move = 1 8.43206e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.975 | 11.975 | 11.975 | 0.0 | 89.56 Neigh | 0.39387 | 0.39387 | 0.39387 | 0.0 | 2.95 Comm | 0.24628 | 0.24628 | 0.24628 | 0.0 | 1.84 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.01 Other | | 0.7537 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 464964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464964 -197.89836 -197.89836 -21.972205 42.624548 -18.875941 -89.665222 -197.89836 0 465000 -197.89898 -197.89898 0.69564837 0.75347673 0.71732856 0.61613981 -197.89898 0 465100 -197.89903 -197.89903 -0.085804182 -0.16336611 -0.2552991 0.16125266 -197.89903 0 465200 -197.89903 -197.89903 0.08748903 0.097898452 0.039009685 0.12555895 -197.89903 0 465300 -197.89903 -197.89903 0.040587167 -0.0035194759 0.071192748 0.05408823 -197.89903 0 465400 -197.89903 -197.89903 0.00012147802 -0.0012101511 2.067254e-05 0.0015539126 -197.89903 0 465500 -197.89903 -197.89903 1.0603372e-05 4.456478e-05 -9.6176912e-05 8.3422248e-05 -197.89903 0 465600 -197.89903 -197.89903 3.2165427e-06 -5.043935e-05 6.6594606e-06 5.3429517e-05 -197.89903 0 465700 -197.89903 -197.89903 7.0324518e-08 5.2138956e-08 9.3392765e-08 6.5441831e-08 -197.89903 0 465800 -197.89903 -197.89903 -1.4315456e-09 -1.2873741e-09 -1.078044e-09 -1.9292188e-09 -197.89903 0 465900 -197.89903 -197.89903 -1.0748821e-09 -1.8833979e-10 -1.7583346e-09 -1.2779719e-09 -197.89903 0 465957 -197.89903 -197.89903 8.7180072e-10 8.0517329e-11 8.7356773e-10 1.6613171e-09 -197.89903 0 Loop time of 16.6532 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.89835975 -197.89902859 -197.89902859 Force two-norm initial, final = 0.329468 6.22984e-12 Force max component initial, final = 0.288115 5.3386e-12 Final line search alpha, max atom move = 1 5.3386e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.981 | 14.981 | 14.981 | 0.0 | 89.96 Neigh | 0.43491 | 0.43491 | 0.43491 | 0.0 | 2.61 Comm | 0.36254 | 0.36254 | 0.36254 | 0.0 | 2.18 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.14 Other | | 0.852 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 465957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465957 -197.94042 -197.94042 -33.700037 47.698882 -22.33931 -126.45968 -197.94042 0 466000 -197.94143 -197.94143 3.0523173 1.0875718 6.582423 1.486957 -197.94143 0 466100 -197.94151 -197.94151 0.0266468 3.6138419 1.1935414 -4.7274429 -197.94151 0 466200 -197.94152 -197.94152 -0.25475432 -0.20186437 0.10821702 -0.6706156 -197.94152 0 466300 -197.94152 -197.94152 0.14077459 0.084873059 -0.1473128 0.4847635 -197.94152 0 466400 -197.94152 -197.94152 0.03552414 0.066858154 0.18484158 -0.14512731 -197.94152 0 466500 -197.94152 -197.94152 0.025845091 0.029043257 0.11542597 -0.066933958 -197.94152 0 466600 -197.94152 -197.94152 0.0015689793 0.0018501828 0.086609159 -0.083752404 -197.94152 0 466700 -197.94152 -197.94152 -0.043080143 -0.043166039 -0.046158922 -0.039915468 -197.94152 0 466800 -197.94152 -197.94152 -0.01971306 0.026917384 -0.1310575 0.045000938 -197.94152 0 466900 -197.94152 -197.94152 -0.015350926 -0.022154171 -0.0072388775 -0.01665973 -197.94152 0 466963 -197.94152 -197.94152 0.00047891832 -0.00027209042 0.00086794106 0.00084090433 -197.94152 0 Loop time of 17.5369 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.940415958 -197.941524396 -197.941524396 Force two-norm initial, final = 0.445263 6.01183e-06 Force max component initial, final = 0.406281 2.78809e-06 Final line search alpha, max atom move = 1 2.78809e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.311 | 15.311 | 15.311 | 0.0 | 87.31 Neigh | 0.90014 | 0.90014 | 0.90014 | 0.0 | 5.13 Comm | 0.30627 | 0.30627 | 0.30627 | 0.0 | 1.75 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.022549 | 0.022549 | 0.022549 | 0.0 | 0.13 Other | | 0.9963 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 202 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466963 -197.98718 -197.98718 -23.342739 62.096499 -22.997504 -109.12721 -197.98718 0 467000 -197.98823 -197.98823 -1.2651625 0.66627119 -4.6185799 0.15682108 -197.98823 0 467100 -197.98835 -197.98835 0.19813531 0.93335211 0.13978781 -0.47873399 -197.98835 0 467200 -197.98835 -197.98835 0.51585366 0.72199544 1.0056673 -0.18010177 -197.98835 0 467300 -197.98835 -197.98835 -0.23059578 -0.35339915 -0.22222489 -0.11616329 -197.98835 0 467400 -197.98835 -197.98835 -0.075628261 -0.044444429 0.0097792922 -0.19221965 -197.98835 0 467500 -197.98835 -197.98835 0.019214034 0.016899087 -0.014429614 0.055172629 -197.98835 0 467600 -197.98835 -197.98835 -0.0010618939 -0.0011049541 0.00061102199 -0.0026917496 -197.98835 0 467700 -197.98835 -197.98835 -7.6827223e-06 -1.1737976e-05 -1.1699435e-05 3.8924401e-07 -197.98835 0 467800 -197.98835 -197.98835 3.839509e-09 -6.2561932e-11 6.7753336e-09 4.8057554e-09 -197.98835 0 467900 -197.98835 -197.98835 5.6829063e-09 4.1525931e-09 9.1067924e-09 3.7893334e-09 -197.98835 0 467984 -197.98835 -197.98835 -8.3067402e-10 2.7015924e-09 -4.6620543e-09 -5.3156014e-10 -197.98835 0 Loop time of 17.4331 on 1 procs for 1021 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.987176286 -197.988354355 -197.988354355 Force two-norm initial, final = 0.416281 1.87033e-11 Force max component initial, final = 0.350515 1.49728e-11 Final line search alpha, max atom move = 1 1.49728e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 89.06 Neigh | 0.5883 | 0.5883 | 0.5883 | 0.0 | 3.37 Comm | 0.27345 | 0.27345 | 0.27345 | 0.0 | 1.57 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 0.01 Other | | 1.044 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 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 : 467984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467984 -198.03583 -198.03583 -24.10972 64.931217 -24.733793 -112.52658 -198.03583 0 468000 -198.03679 -198.03679 -20.685237 -15.661692 -11.779886 -34.614133 -198.03679 0 468100 -198.03699 -198.03699 -0.60900804 -1.2664583 -0.96499084 0.404425 -198.03699 0 468200 -198.03701 -198.03701 -0.29313552 -0.26625965 -0.27544102 -0.33770591 -198.03701 0 468300 -198.03701 -198.03701 -0.51791648 -0.38616282 -0.43302968 -0.73455694 -198.03701 0 468400 -198.03701 -198.03701 0.0036996632 -0.10433987 0.01128022 0.10415864 -198.03701 0 468500 -198.03701 -198.03701 -0.00025826655 -0.0027448346 -0.0041229941 0.006093029 -198.03701 0 468600 -198.03701 -198.03701 -1.4402716e-05 0.00031630777 -0.0004909842 0.00013146828 -198.03701 0 468605 -198.03701 -198.03701 1.0171565e-05 6.2441557e-06 1.2826368e-05 1.1444172e-05 -198.03701 0 Loop time of 11.3053 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 = -198.035833069 -198.037011749 -198.037011749 Force two-norm initial, final = 0.431157 1.07816e-07 Force max component initial, final = 0.361354 4.11878e-08 Final line search alpha, max atom move = 1 4.11878e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3372 | 9.3372 | 9.3372 | 0.0 | 82.59 Neigh | 1.1715 | 1.1715 | 1.1715 | 0.0 | 10.36 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 1.43 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.34 Other | | 0.5972 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23241 ave 23241 max 23241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23241 Ave neighs/atom = 200.353 Neighbor list builds = 212 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468605 -198.08205 -198.08205 -25.750933 69.638744 -27.097412 -119.79413 -198.08205 0 468700 -198.08327 -198.08327 -1.4210174 -1.1241369 -0.56951089 -2.5694044 -198.08327 0 468800 -198.0833 -198.0833 -0.46735382 -0.49945638 -0.57547778 -0.3271273 -198.0833 0 468900 -198.08331 -198.08331 -0.076808569 0.2062572 -0.077025476 -0.35965743 -198.08331 0 469000 -198.08331 -198.08331 0.0021513447 -0.043569059 -0.04569636 0.095719454 -198.08331 0 469100 -198.08331 -198.08331 0.00084025072 -0.005717625 0.019835486 -0.011597109 -198.08331 0 469200 -198.08331 -198.08331 -0.00080754478 -0.0022220528 -0.0022365698 0.0020359882 -198.08331 0 469300 -198.08331 -198.08331 3.7702049e-05 7.5998248e-05 2.6491571e-05 1.0616329e-05 -198.08331 0 469331 -198.08331 -198.08331 2.1731264e-07 4.7936152e-05 4.7982341e-05 -9.5266556e-05 -198.08331 0 Loop time of 12.9296 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082050931 -198.083306805 -198.083306805 Force two-norm initial, final = 0.459027 3.77097e-07 Force max component initial, final = 0.384627 3.05927e-07 Final line search alpha, max atom move = 1 3.05927e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 84.62 Neigh | 0.85367 | 0.85367 | 0.85367 | 0.0 | 6.60 Comm | 0.32782 | 0.32782 | 0.32782 | 0.0 | 2.54 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.042312 | 0.042312 | 0.042312 | 0.0 | 0.33 Other | | 0.7643 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 Neighbor list builds = 190 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469331 -198.12238 -198.12238 -22.922347 65.618505 -28.97295 -105.4126 -198.12238 0 469400 -198.12331 -198.12331 6.3446544 8.5181663 7.1260471 3.3897497 -198.12331 0 469500 -198.12337 -198.12337 -3.015242 0.14954722 -0.19625184 -8.9990212 -198.12337 0 469600 -198.12338 -198.12338 -0.13797065 -0.69476308 -1.29669 1.5775411 -198.12338 0 469700 -198.12338 -198.12338 0.049581396 0.067167819 0.020671651 0.060904718 -198.12338 0 469800 -198.12338 -198.12338 0.02099182 0.0056998578 0.044768741 0.01250686 -198.12338 0 469900 -198.12338 -198.12338 0.00033916724 0.00019399227 -0.00021969782 0.0010432073 -198.12338 0 469910 -198.12338 -198.12338 0.0054170501 0.020201249 0.0030667218 -0.0070168201 -198.12338 0 Loop time of 10.8878 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.122380415 -198.123384051 -198.123384051 Force two-norm initial, final = 0.414159 6.95719e-05 Force max component initial, final = 0.338386 6.48163e-05 Final line search alpha, max atom move = 1 6.48163e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8998 | 8.8998 | 8.8998 | 0.0 | 81.74 Neigh | 1.1969 | 1.1969 | 1.1969 | 0.0 | 10.99 Comm | 0.26796 | 0.26796 | 0.26796 | 0.0 | 2.46 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.01 Other | | 0.5216 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 262 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469910 -198.15324 -198.15324 -22.026429 49.765999 -25.952902 -89.892383 -198.15324 0 470000 -198.15383 -198.15383 -2.6043777 -5.2623121 -4.9965671 2.4457462 -198.15383 0 470100 -198.15384 -198.15384 -0.33492692 -0.13241022 -0.38877337 -0.48359718 -198.15384 0 470200 -198.15385 -198.15385 0.090515382 -0.028908484 -0.043140935 0.34359557 -198.15385 0 470300 -198.15385 -198.15385 0.020112392 0.064714138 0.1691355 -0.17351247 -198.15385 0 470400 -198.15385 -198.15385 -0.0057082465 -0.0040983059 -0.011937671 -0.0010887621 -198.15385 0 470500 -198.15385 -198.15385 0.00078896079 -0.00011329125 0.001070832 0.0014093416 -198.15385 0 470600 -198.15385 -198.15385 0.00080747583 0.00056739024 0.0021031608 -0.00024812359 -198.15385 0 470700 -198.15385 -198.15385 1.3010349e-09 4.2225549e-07 -2.0435594e-07 -2.1399645e-07 -198.15385 0 470800 -198.15385 -198.15385 -1.3290276e-09 -1.4288136e-09 -1.3701897e-09 -1.1880796e-09 -198.15385 0 470900 -198.15385 -198.15385 -9.0007807e-10 -7.3969255e-10 7.6958423e-10 -2.7301259e-09 -198.15385 0 470910 -198.15385 -198.15385 4.5683254e-10 8.1572111e-10 1.8658552e-09 -1.3110787e-09 -198.15385 0 Loop time of 17.2138 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.15324086 -198.1538456 -198.1538456 Force two-norm initial, final = 0.343532 1.01379e-11 Force max component initial, final = 0.288515 5.98855e-12 Final line search alpha, max atom move = 1 5.98855e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.22 | 15.22 | 15.22 | 0.0 | 88.42 Neigh | 0.56196 | 0.56196 | 0.56196 | 0.0 | 3.26 Comm | 0.42792 | 0.42792 | 0.42792 | 0.0 | 2.49 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0022001 | 0.0022001 | 0.0022001 | 0.0 | 0.01 Other | | 1.001 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 128 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 : 470910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470910 -198.17016 -198.17016 -13.034442 31.969501 -19.005301 -52.067525 -198.17016 0 471000 -198.17038 -198.17038 -0.50099813 1.0443051 -0.56402002 -1.9832794 -198.17038 0 471100 -198.1704 -198.1704 0.17168588 -0.018346788 0.072423768 0.46098065 -198.1704 0 471200 -198.17041 -198.17041 0.12282326 0.52970476 0.39236357 -0.55359855 -198.17041 0 471300 -198.17041 -198.17041 0.0010361401 -0.023365371 -0.14280451 0.1692783 -198.17041 0 471400 -198.17041 -198.17041 0.078286249 0.10595177 0.15441314 -0.025506162 -198.17041 0 471500 -198.17041 -198.17041 -0.070308009 -0.019744785 0.0090707101 -0.20024995 -198.17041 0 471600 -198.17041 -198.17041 0.017461289 0.068099751 0.033709306 -0.049425191 -198.17041 0 471700 -198.17041 -198.17041 0.00060662541 0.0059756793 -0.0029168018 -0.0012390013 -198.17041 0 471800 -198.17041 -198.17041 -0.00098677391 -0.00098131084 -0.0011799916 -0.00079901928 -198.17041 0 471863 -198.17041 -198.17041 9.5202636e-05 0.00035365997 0.00019953775 -0.00026758982 -198.17041 0 Loop time of 16.7002 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170162335 -198.170411106 -198.170411106 Force two-norm initial, final = 0.207298 1.56547e-06 Force max component initial, final = 0.16709 1.13463e-06 Final line search alpha, max atom move = 1 1.13463e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 87.33 Neigh | 0.95351 | 0.95351 | 0.95351 | 0.0 | 5.71 Comm | 0.27771 | 0.27771 | 0.27771 | 0.0 | 1.66 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.01 Other | | 0.8831 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471863 -198.17083 -198.17083 -0.13736793 14.67136 -12.730532 -2.3529311 -198.17083 0 471900 -198.17084 -198.17084 0.00030936665 -0.32325695 0.1735365 0.15064855 -198.17084 0 472000 -198.17084 -198.17084 0.015755708 -0.28626632 0.062060017 0.27147343 -198.17084 0 472100 -198.17084 -198.17084 -0.0013793984 -0.023003452 0.0010163967 0.01784886 -198.17084 0 472200 -198.17084 -198.17084 -0.0058138925 -0.03203761 -0.027805493 0.042401426 -198.17084 0 472300 -198.17084 -198.17084 0.0010515527 -0.004144828 0.0049606017 0.0023388845 -198.17084 0 472400 -198.17084 -198.17084 4.2302998e-06 7.1833085e-06 -1.8468397e-06 7.3544304e-06 -198.17084 0 472500 -198.17084 -198.17084 5.1973456e-07 5.2178828e-07 3.8970171e-07 6.477137e-07 -198.17084 0 472600 -198.17084 -198.17084 1.8150039e-09 -6.6261276e-08 5.9491892e-08 1.2214395e-08 -198.17084 0 472659 -198.17084 -198.17084 -1.6742674e-08 -1.7433577e-08 -1.8458301e-08 -1.4336144e-08 -198.17084 0 Loop time of 13.081 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170825837 -198.170840345 -198.170840345 Force two-norm initial, final = 0.0632236 9.81275e-11 Force max component initial, final = 0.0470772 5.92322e-11 Final line search alpha, max atom move = 1 5.92322e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.262 | 12.262 | 12.262 | 0.0 | 93.74 Neigh | 0.02535 | 0.02535 | 0.02535 | 0.0 | 0.19 Comm | 0.18391 | 0.18391 | 0.18391 | 0.0 | 1.41 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.022016 | 0.022016 | 0.022016 | 0.0 | 0.17 Other | | 0.5871 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 472659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472659 -198.15422 -198.15422 13.292929 1.2280388 -3.7302025 42.380949 -198.15422 0 472700 -198.15438 -198.15438 -2.7111444 -5.1829823 -5.744135 2.7936841 -198.15438 0 472800 -198.15439 -198.15439 -0.28141899 -1.6707057 -0.29025472 1.1167034 -198.15439 0 472900 -198.1544 -198.1544 -0.7655552 -0.41908449 -0.95506518 -0.92251594 -198.1544 0 473000 -198.1544 -198.1544 0.2500842 0.28307914 0.069073682 0.39809978 -198.1544 0 473100 -198.1544 -198.1544 0.26900867 0.37634637 0.12481033 0.30586929 -198.1544 0 473200 -198.1544 -198.1544 0.016015916 -0.0020967678 0.046351563 0.0037929542 -198.1544 0 473300 -198.1544 -198.1544 0.079740352 0.035325328 0.091466436 0.11242929 -198.1544 0 473400 -198.1544 -198.1544 0.0020934838 -0.00075456416 0.0084672242 -0.0014322085 -198.1544 0 473500 -198.1544 -198.1544 -8.8434444e-08 1.0205449e-06 -1.2701656e-06 -1.5682616e-08 -198.1544 0 473600 -198.1544 -198.1544 4.7567799e-08 -7.8758868e-07 1.0828383e-06 -1.5254619e-07 -198.1544 0 473700 -198.1544 -198.1544 7.8851593e-10 1.5635416e-09 -1.1273216e-10 9.1473835e-10 -198.1544 0 473800 -198.1544 -198.1544 -5.2823229e-10 -4.3137578e-10 2.1011421e-10 -1.3634353e-09 -198.1544 0 473825 -198.1544 -198.1544 -4.9973206e-10 -1.4386119e-09 1.1297142e-09 -1.1902984e-09 -198.1544 0 Loop time of 19.4045 on 1 procs for 1166 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154223252 -198.154396775 -198.154396775 Force two-norm initial, final = 0.139363 7.52908e-12 Force max component initial, final = 0.135991 4.61667e-12 Final line search alpha, max atom move = 1 4.61667e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.721 | 17.721 | 17.721 | 0.0 | 91.32 Neigh | 0.24323 | 0.24323 | 0.24323 | 0.0 | 1.25 Comm | 0.33117 | 0.33117 | 0.33117 | 0.0 | 1.71 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0023663 | 0.0023663 | 0.0023663 | 0.0 | 0.01 Other | | 1.106 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 473825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473825 -198.122 -198.122 20.099444 -19.982907 1.7442979 78.536941 -198.122 0 473900 -198.12252 -198.12252 -0.66535051 -1.4797914 -1.5301138 1.0138537 -198.12252 0 474000 -198.12255 -198.12255 -0.12593446 -0.2972065 -0.18058407 0.099987206 -198.12255 0 474100 -198.12255 -198.12255 -0.082495985 0.20319972 -0.18771703 -0.26297065 -198.12255 0 474200 -198.12255 -198.12255 0.075893958 0.039397867 0.18977326 -0.0014892528 -198.12255 0 474300 -198.12255 -198.12255 -0.031735694 -0.061314583 0.049735815 -0.083628315 -198.12255 0 474400 -198.12255 -198.12255 0.00014475015 0.00017202538 0.00019907198 6.3153098e-05 -198.12255 0 474406 -198.12255 -198.12255 0.00029719574 0.0014856745 -0.00036916066 -0.00022492658 -198.12255 0 Loop time of 10.3333 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12200156 -198.122553494 -198.122553494 Force two-norm initial, final = 0.265117 5.05403e-06 Force max component initial, final = 0.252029 4.76879e-06 Final line search alpha, max atom move = 1 4.76879e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6544 | 8.6544 | 8.6544 | 0.0 | 83.75 Neigh | 0.7903 | 0.7903 | 0.7903 | 0.0 | 7.65 Comm | 0.22792 | 0.22792 | 0.22792 | 0.0 | 2.21 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.01 Other | | 0.6592 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 160 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 : 474406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474406 -198.07695 -198.07695 19.896417 -46.508017 3.3017188 102.89555 -198.07695 0 474500 -198.07791 -198.07791 -10.246964 -7.0043013 -9.7966812 -13.93991 -198.07791 0 474600 -198.07794 -198.07794 0.21009035 -0.2388387 0.56560962 0.30350014 -198.07794 0 474700 -198.07794 -198.07794 0.014703898 -0.15537755 -0.042718827 0.24220807 -198.07794 0 474800 -198.07794 -198.07794 -0.088380205 -0.1598142 0.2519817 -0.35730812 -198.07794 0 474900 -198.07794 -198.07794 -0.039180458 -0.26126982 0.076525595 0.06720285 -198.07794 0 475000 -198.07794 -198.07794 0.097275072 0.10553331 0.10507642 0.08121548 -198.07794 0 475100 -198.07794 -198.07794 -0.0059723795 0.026794135 -0.020287806 -0.024423468 -198.07794 0 475200 -198.07794 -198.07794 0.00022722418 -0.00020097623 0.0005116236 0.00037102518 -198.07794 0 475300 -198.07794 -198.07794 2.5241196e-06 -2.0873048e-05 2.4539589e-05 3.9058179e-06 -198.07794 0 475400 -198.07794 -198.07794 1.6266607e-06 1.1078986e-06 1.9705684e-06 1.8015151e-06 -198.07794 0 475500 -198.07794 -198.07794 -9.7824486e-10 2.1234522e-08 2.7462485e-08 -5.1631742e-08 -198.07794 0 475600 -198.07794 -198.07794 -8.8789661e-10 3.0104999e-10 -1.4310875e-09 -1.5336524e-09 -198.07794 0 475700 -198.07794 -198.07794 7.4140438e-10 3.9538638e-10 1.0773435e-09 7.514833e-10 -198.07794 0 475730 -198.07794 -198.07794 -9.0027703e-11 -2.554068e-10 -5.8321426e-11 4.3645118e-11 -198.07794 0 Loop time of 22.0815 on 1 procs for 1324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.076949602 -198.077944695 -198.077944695 Force two-norm initial, final = 0.369341 1.05684e-12 Force max component initial, final = 0.330239 8.20007e-13 Final line search alpha, max atom move = 1 8.20007e-13 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.798 | 19.798 | 19.798 | 0.0 | 89.66 Neigh | 0.5987 | 0.5987 | 0.5987 | 0.0 | 2.71 Comm | 0.45758 | 0.45758 | 0.45758 | 0.0 | 2.07 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0027192 | 0.0027192 | 0.0027192 | 0.0 | 0.01 Other | | 1.224 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475730 -198.02257 -198.02257 24.474253 -59.82986 7.5120452 125.74057 -198.02257 0 475800 -198.02395 -198.02395 -1.9429464 -5.472268 -2.9989735 2.6424022 -198.02395 0 475900 -198.024 -198.024 2.7320592 2.7080086 1.9022158 3.5859533 -198.024 0 476000 -198.024 -198.024 0.033722586 0.017006017 -0.10268421 0.18684596 -198.024 0 476100 -198.024 -198.024 -0.0074448897 0.0025746829 -0.024906778 -2.5737874e-06 -198.024 0 476184 -198.024 -198.024 0.00032699174 -0.0027124398 0.0021569536 0.0015364614 -198.024 0 Loop time of 8.16828 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.022569133 -198.02400196 -198.02400196 Force two-norm initial, final = 0.455614 1.22225e-05 Force max component initial, final = 0.403611 8.71039e-06 Final line search alpha, max atom move = 1 8.71039e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9456 | 6.9456 | 6.9456 | 0.0 | 85.03 Neigh | 0.69993 | 0.69993 | 0.69993 | 0.0 | 8.57 Comm | 0.19664 | 0.19664 | 0.19664 | 0.0 | 2.41 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.01 Other | | 0.325 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476184 -197.96328 -197.96328 21.131424 -77.124475 3.1073327 137.41141 -197.96328 0 476200 -197.96464 -197.96464 3.2486043 3.3872295 -0.78344287 7.1420263 -197.96464 0 476300 -197.96494 -197.96494 -0.21816525 -0.23652443 -2.7455561 2.3275847 -197.96494 0 476400 -197.96495 -197.96495 0.056584818 0.072147612 0.076228109 0.021378732 -197.96495 0 476500 -197.96495 -197.96495 0.02128131 -0.0071793704 0.046360352 0.024662949 -197.96495 0 476600 -197.96495 -197.96495 -0.0079371232 -0.0055487753 0.014113292 -0.032375887 -197.96495 0 476700 -197.96495 -197.96495 -8.5843858e-05 0.00030229593 -0.00033242094 -0.00022740656 -197.96495 0 476800 -197.96495 -197.96495 -2.6472606e-05 0.00019424635 -0.00025303839 -2.062577e-05 -197.96495 0 476845 -197.96495 -197.96495 9.2864285e-07 -3.6519586e-06 4.0934659e-06 2.3444213e-06 -197.96495 0 Loop time of 11.3955 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.963275845 -197.96494897 -197.96494897 Force two-norm initial, final = 0.514227 2.01862e-08 Force max component initial, final = 0.441146 1.31426e-08 Final line search alpha, max atom move = 1 1.31426e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8571 | 9.8571 | 9.8571 | 0.0 | 86.50 Neigh | 0.57613 | 0.57613 | 0.57613 | 0.0 | 5.06 Comm | 0.24126 | 0.24126 | 0.24126 | 0.0 | 2.12 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.7194 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 476845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476845 -197.90425 -197.90425 30.097534 -73.930566 25.979161 138.24401 -197.90425 0 476900 -197.90595 -197.90595 -9.1851963 -12.361581 -5.7411293 -9.4528787 -197.90595 0 477000 -197.90605 -197.90605 6.4613929 5.7650957 10.520366 3.0987168 -197.90605 0 477100 -197.90608 -197.90608 1.8052132 1.0274077 0.59269203 3.7955399 -197.90608 0 477200 -197.90608 -197.90608 -0.36151992 -0.30138752 -0.33654123 -0.446631 -197.90608 0 477300 -197.90608 -197.90608 -0.025683898 0.010311715 0.096159122 -0.18352253 -197.90608 0 477400 -197.90608 -197.90608 -0.2155261 -0.25018118 -0.2113477 -0.18504942 -197.90608 0 477500 -197.90608 -197.90608 0.077816117 0.052155579 0.074715289 0.10657748 -197.90608 0 477600 -197.90608 -197.90608 0.0062029218 -0.023681659 0.012027617 0.030262808 -197.90608 0 477700 -197.90608 -197.90608 -0.0014319758 0.022166772 -0.013442805 -0.013019894 -197.90608 0 477800 -197.90608 -197.90608 9.1905272e-05 -0.020696901 -0.0011906564 0.022163273 -197.90608 0 477900 -197.90608 -197.90608 0.00085262671 0.0014467909 0.019522874 -0.018411784 -197.90608 0 478000 -197.90608 -197.90608 -2.4925007e-06 -2.2565192e-06 -5.2460071e-06 2.502431e-08 -197.90608 0 478100 -197.90608 -197.90608 6.8428441e-09 -2.2340668e-08 -7.3949913e-08 1.1681911e-07 -197.90608 0 478141 -197.90608 -197.90608 -6.9747291e-09 1.8181984e-07 6.8064966e-08 -2.7080899e-07 -197.90608 0 Loop time of 22.5955 on 1 procs for 1296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.904248523 -197.906081206 -197.906081206 Force two-norm initial, final = 0.518947 1.07543e-09 Force max component initial, final = 0.443893 8.69424e-10 Final line search alpha, max atom move = 1 8.69424e-10 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.733 | 19.733 | 19.733 | 0.0 | 87.33 Neigh | 1.2059 | 1.2059 | 1.2059 | 0.0 | 5.34 Comm | 0.43092 | 0.43092 | 0.43092 | 0.0 | 1.91 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0027745 | 0.0027745 | 0.0027745 | 0.0 | 0.01 Other | | 1.223 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 256 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478141 -197.84969 -197.84969 24.985549 -75.426386 15.263071 135.11996 -197.84969 0 478200 -197.85138 -197.85138 1.9935003 0.10490443 -0.41853278 6.2941293 -197.85138 0 478300 -197.85148 -197.85148 -7.5856083 -6.6872275 -6.6671847 -9.4024128 -197.85148 0 478400 -197.85151 -197.85151 -0.68562669 0.006332385 0.031181295 -2.0943938 -197.85151 0 478500 -197.85151 -197.85151 -0.00092101706 -0.010737664 -0.14537417 0.15334879 -197.85151 0 478600 -197.85151 -197.85151 0.16210402 0.13314552 0.13231274 0.2208538 -197.85151 0 478700 -197.85151 -197.85151 0.17182691 0.1163518 0.10906489 0.29006402 -197.85151 0 478800 -197.85151 -197.85151 0.026722888 0.051775283 0.034255989 -0.0058626068 -197.85151 0 478900 -197.85151 -197.85151 0.10877602 0.084568557 0.14718024 0.09457925 -197.85151 0 479000 -197.85151 -197.85151 -0.036738635 0.016972053 -0.055779747 -0.071408212 -197.85151 0 479100 -197.85151 -197.85151 0.0012830542 0.0069229414 0.0015802004 -0.0046539791 -197.85151 0 479200 -197.85151 -197.85151 0.00044699295 -0.00646996 0.012582305 -0.0047713665 -197.85151 0 479300 -197.85151 -197.85151 5.137199e-05 0.0012766321 -0.00032783566 -0.00079468049 -197.85151 0 479344 -197.85151 -197.85151 6.2753804e-06 2.2977949e-05 1.5250838e-05 -1.9402646e-05 -197.85151 0 Loop time of 21.6723 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849688368 -197.851511792 -197.851511792 Force two-norm initial, final = 0.507302 1.55191e-07 Force max component initial, final = 0.433985 7.38433e-08 Final line search alpha, max atom move = 1 7.38433e-08 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.097 | 18.097 | 18.097 | 0.0 | 83.50 Neigh | 1.9292 | 1.9292 | 1.9292 | 0.0 | 8.90 Comm | 0.50728 | 0.50728 | 0.50728 | 0.0 | 2.34 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.11 Other | | 1.115 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 368 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479344 -197.80221 -197.80221 21.722692 -65.006807 10.297166 119.87772 -197.80221 0 479400 -197.80335 -197.80335 -8.4054515 -27.660627 0.75641773 1.6878546 -197.80335 0 479500 -197.8034 -197.8034 -0.10557995 -0.40259974 -0.37489685 0.46075673 -197.8034 0 479600 -197.80341 -197.80341 0.0011275283 0.35348674 0.32451328 -0.67461744 -197.80341 0 479700 -197.80341 -197.80341 -0.0575993 -0.19335803 0.069390352 -0.04883022 -197.80341 0 479800 -197.80341 -197.80341 0.083361603 0.11523671 0.089803638 0.045044461 -197.80341 0 479900 -197.80341 -197.80341 0.039612271 0.062974381 0.068422111 -0.012559678 -197.80341 0 480000 -197.80341 -197.80341 0.036780155 0.065006851 0.060476751 -0.015143136 -197.80341 0 480100 -197.80341 -197.80341 -0.0056283731 -0.0065476654 0.001760639 -0.012098093 -197.80341 0 480200 -197.80341 -197.80341 0.0014469134 -0.0042615331 0.0036780543 0.0049242191 -197.80341 0 480300 -197.80341 -197.80341 -0.00062414245 -0.0030502763 -0.00770666 0.008884509 -197.80341 0 480400 -197.80341 -197.80341 -2.0105224e-08 -1.0972799e-06 -1.7249961e-06 2.7619603e-06 -197.80341 0 480500 -197.80341 -197.80341 -5.4675806e-08 -4.2553802e-08 -5.9682353e-08 -6.1791261e-08 -197.80341 0 480592 -197.80341 -197.80341 -3.7203279e-08 7.5463611e-08 -9.6451751e-08 -9.0621697e-08 -197.80341 0 Loop time of 21.1534 on 1 procs for 1248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.80220741 -197.803408744 -197.803408744 Force two-norm initial, final = 0.446458 4.95828e-10 Force max component initial, final = 0.385149 3.09906e-10 Final line search alpha, max atom move = 1 3.09906e-10 Iterations, force evaluations = 1248 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.947 | 18.947 | 18.947 | 0.0 | 89.57 Neigh | 0.64347 | 0.64347 | 0.64347 | 0.0 | 3.04 Comm | 0.42773 | 0.42773 | 0.42773 | 0.0 | 2.02 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.01 Other | | 1.132 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 128 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 : 480592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480592 -197.76181 -197.76181 27.599542 -50.26073 10.085102 122.97425 -197.76181 0 480600 -197.76245 -197.76245 -2.3848401 9.4269724 31.991304 -48.572797 -197.76245 0 480700 -197.76281 -197.76281 0.062844418 -1.0170563 -1.2248738 2.4304634 -197.76281 0 480800 -197.76282 -197.76282 -1.0549917 -1.5170617 -0.44596772 -1.2019458 -197.76282 0 480900 -197.76283 -197.76283 -0.042258165 -0.0072492733 0.016274917 -0.13580014 -197.76283 0 481000 -197.76283 -197.76283 -0.00049651351 0.0011648126 -0.0034199151 0.00076556194 -197.76283 0 481100 -197.76283 -197.76283 -5.3726509e-05 -5.899401e-05 -7.6722286e-05 -2.546323e-05 -197.76283 0 481200 -197.76283 -197.76283 -1.4402273e-05 -1.9161709e-05 -1.5232578e-05 -8.8125318e-06 -197.76283 0 481266 -197.76283 -197.76283 -3.5104692e-06 -3.8265122e-06 -3.5252081e-06 -3.1796872e-06 -197.76283 0 Loop time of 11.9268 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.76180772 -197.762825841 -197.762825841 Force two-norm initial, final = 0.433563 1.96175e-08 Force max component initial, final = 0.395162 1.23006e-08 Final line search alpha, max atom move = 1 1.23006e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.146 | 10.146 | 10.146 | 0.0 | 85.07 Neigh | 0.75252 | 0.75252 | 0.75252 | 0.0 | 6.31 Comm | 0.29889 | 0.29889 | 0.29889 | 0.0 | 2.51 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.7278 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 162 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481266 -197.73107 -197.73107 14.218562 -40.331769 5.2701856 77.717269 -197.73107 0 481300 -197.73152 -197.73152 -1.4346068 -1.0761287 -2.2441303 -0.98356132 -197.73152 0 481400 -197.73156 -197.73156 0.63165732 0.84944732 0.82065105 0.2248736 -197.73156 0 481500 -197.73156 -197.73156 0.00600612 -0.086807944 -0.065013513 0.16983982 -197.73156 0 481600 -197.73156 -197.73156 -0.038859879 -0.052047885 -0.08564955 0.021117797 -197.73156 0 481700 -197.73156 -197.73156 -0.046062637 -0.057846325 -0.041857819 -0.038483768 -197.73156 0 481800 -197.73156 -197.73156 0.0034787882 0.0068960115 0.11763047 -0.11409012 -197.73156 0 481900 -197.73156 -197.73156 -0.011796198 -0.010986129 0.014801346 -0.039203809 -197.73156 0 482000 -197.73156 -197.73156 -0.052839026 -0.10364484 0.005197187 -0.060069428 -197.73156 0 482100 -197.73156 -197.73156 -0.00086206158 -0.00070751167 -0.0013422716 -0.00053640146 -197.73156 0 482200 -197.73156 -197.73156 -4.7460785e-05 -4.1975623e-05 2.4891892e-05 -0.00012529863 -197.73156 0 482300 -197.73156 -197.73156 -1.7050771e-06 -4.4523495e-07 -7.6782858e-06 3.0082895e-06 -197.73156 0 482400 -197.73156 -197.73156 2.1585776e-09 -5.7176006e-08 -3.9359404e-08 1.0301114e-07 -197.73156 0 482406 -197.73156 -197.73156 5.4384566e-09 6.4554536e-09 3.9334202e-09 5.9264959e-09 -197.73156 0 Loop time of 19.2378 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.731065562 -197.731564792 -197.731564792 Force two-norm initial, final = 0.286538 3.6075e-11 Force max component initial, final = 0.249783 2.07528e-11 Final line search alpha, max atom move = 1 2.07528e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.29 | 17.29 | 17.29 | 0.0 | 89.87 Neigh | 0.55527 | 0.55527 | 0.55527 | 0.0 | 2.89 Comm | 0.40011 | 0.40011 | 0.40011 | 0.0 | 2.08 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.002635 | 0.002635 | 0.002635 | 0.0 | 0.01 Other | | 0.9895 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 482406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482406 -197.71077 -197.71077 12.233346 -30.653702 10.010357 57.343383 -197.71077 0 482500 -197.71101 -197.71101 0.22915717 0.11165258 0.37901835 0.19680059 -197.71101 0 482600 -197.71101 -197.71101 -0.090684647 -0.081860175 -0.052406066 -0.1377877 -197.71101 0 482700 -197.71101 -197.71101 -0.19093401 -0.20484401 -0.11672355 -0.25123446 -197.71101 0 482800 -197.71102 -197.71102 -0.022146193 -0.054688021 0.00080099582 -0.012551554 -197.71102 0 482900 -197.71102 -197.71102 -0.00055398868 0.0031660194 -0.0041603062 -0.00066767926 -197.71102 0 483000 -197.71102 -197.71102 0.00086517263 0.0011373163 0.0017405118 -0.00028231025 -197.71102 0 483100 -197.71102 -197.71102 0.00011949399 0.00031575882 -3.6870507e-05 7.9593658e-05 -197.71102 0 483200 -197.71102 -197.71102 -1.9089161e-09 -1.1503425e-09 2.1715446e-08 -2.6291852e-08 -197.71102 0 483201 -197.71102 -197.71102 8.3753191e-09 3.4194711e-08 -4.9048924e-08 3.9980171e-08 -197.71102 0 Loop time of 13.3566 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710767301 -197.711015158 -197.711015158 Force two-norm initial, final = 0.214314 2.75202e-10 Force max component initial, final = 0.184322 1.57666e-10 Final line search alpha, max atom move = 1 1.57666e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.089 | 12.089 | 12.089 | 0.0 | 90.51 Neigh | 0.28735 | 0.28735 | 0.28735 | 0.0 | 2.15 Comm | 0.23648 | 0.23648 | 0.23648 | 0.0 | 1.77 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.17 Other | | 0.7214 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 62 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 : 483201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483201 -197.70227 -197.70227 6.5123873 -7.832116 2.8577776 24.5115 -197.70227 0 483300 -197.70232 -197.70232 -0.21797757 -0.97769839 -0.89121083 1.2149765 -197.70232 0 483400 -197.70232 -197.70232 -0.07390017 -0.064979725 -0.077693111 -0.079027673 -197.70232 0 483500 -197.70232 -197.70232 -0.12205622 -0.060447642 -0.078557564 -0.22716347 -197.70232 0 483600 -197.70232 -197.70232 0.033141952 0.0097398777 0.15085802 -0.061172041 -197.70232 0 483700 -197.70232 -197.70232 -0.012016768 0.0010831012 -0.023486903 -0.013646503 -197.70232 0 483800 -197.70232 -197.70232 -0.14252312 -0.19791936 -0.10302334 -0.12662665 -197.70232 0 483900 -197.70232 -197.70232 4.7292288e-05 5.3218492e-05 4.8012144e-05 4.0646227e-05 -197.70232 0 483911 -197.70232 -197.70232 -3.9535534e-08 7.8563715e-06 -9.4524811e-06 1.477503e-06 -197.70232 0 Loop time of 11.7579 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.702269901 -197.702323717 -197.702323717 Force two-norm initial, final = 0.0849536 6.46105e-08 Force max component initial, final = 0.0787958 3.03874e-08 Final line search alpha, max atom move = 1 3.03874e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 90.59 Neigh | 0.17859 | 0.17859 | 0.17859 | 0.0 | 1.52 Comm | 0.19796 | 0.19796 | 0.19796 | 0.0 | 1.68 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.01 Other | | 0.7285 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 483911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483911 -197.70502 -197.70502 10.364683 2.3948196 5.5152756 23.183954 -197.70502 0 484000 -197.70503 -197.70503 0.45612376 1.361659 0.49908686 -0.49237461 -197.70503 0 484100 -197.70504 -197.70504 -0.10376842 -0.16587387 -0.19475088 0.049319503 -197.70504 0 484200 -197.70504 -197.70504 -0.15505805 -0.18340278 -0.13577859 -0.14599279 -197.70504 0 484300 -197.70504 -197.70504 -0.0093352645 -0.010780804 -0.00027663966 -0.01694835 -197.70504 0 484400 -197.70504 -197.70504 -0.037066175 -0.045703441 -0.064383417 -0.0011116667 -197.70504 0 484500 -197.70504 -197.70504 0.025267644 0.0094191165 0.03706559 0.029318226 -197.70504 0 484555 -197.70504 -197.70504 -0.00273836 -0.0042959442 0.0030110329 -0.0069301688 -197.70504 0 Loop time of 10.7168 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705017141 -197.705035729 -197.705035729 Force two-norm initial, final = 0.0772472 3.1134e-05 Force max component initial, final = 0.0745317 2.22792e-05 Final line search alpha, max atom move = 1 2.22792e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7016 | 9.7016 | 9.7016 | 0.0 | 90.53 Neigh | 0.16159 | 0.16159 | 0.16159 | 0.0 | 1.51 Comm | 0.19432 | 0.19432 | 0.19432 | 0.0 | 1.81 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.6575 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 484555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484555 -197.71895 -197.71895 -6.7934478 15.578641 -3.5567388 -32.402246 -197.71895 0 484600 -197.71903 -197.71903 1.8951197 3.1349989 2.7142779 -0.16391758 -197.71903 0 484700 -197.71903 -197.71903 -0.16792733 -0.16240432 -0.1321586 -0.20921907 -197.71903 0 484800 -197.71903 -197.71903 0.023868395 0.024170331 0.044027507 0.0034073466 -197.71903 0 484900 -197.71903 -197.71903 0.018028017 0.015875109 0.092336088 -0.054127146 -197.71903 0 485000 -197.71903 -197.71903 -0.00026186375 0.0010859935 -0.0022567521 0.0003851674 -197.71903 0 485095 -197.71903 -197.71903 -2.2754327e-06 -7.8259904e-07 -4.3965222e-06 -1.6471769e-06 -197.71903 0 Loop time of 9.33178 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 = -197.718947423 -197.719033828 -197.719033828 Force two-norm initial, final = 0.117989 2.81513e-08 Force max component initial, final = 0.104173 1.41345e-08 Final line search alpha, max atom move = 1 1.41345e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.292 | 8.292 | 8.292 | 0.0 | 88.86 Neigh | 0.38317 | 0.38317 | 0.38317 | 0.0 | 4.11 Comm | 0.24597 | 0.24597 | 0.24597 | 0.0 | 2.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.01 Other | | 0.4092 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 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 : 485095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485095 -197.74374 -197.74374 0.34224649 41.597695 -4.7528242 -35.818132 -197.74374 0 485100 -197.7439 -197.7439 4.5471865 1.5501157 -0.50377468 12.595219 -197.7439 0 485200 -197.74397 -197.74397 1.4203441 0.52157108 1.2644077 2.4750535 -197.74397 0 485300 -197.74397 -197.74397 1.0007586 1.3844806 1.2173809 0.40041429 -197.74397 0 485400 -197.74398 -197.74398 -0.017635302 -0.11981077 0.18434171 -0.11743684 -197.74398 0 485500 -197.74398 -197.74398 0.031845204 -0.013121788 0.042178187 0.066479212 -197.74398 0 485600 -197.74398 -197.74398 0.0041489716 0.02618095 -0.031468515 0.017734479 -197.74398 0 485700 -197.74398 -197.74398 0.00023279281 -0.0013350688 0.00051451098 0.0015189363 -197.74398 0 485771 -197.74398 -197.74398 -0.00015265359 -0.0015578679 0.00084205127 0.00025785586 -197.74398 0 Loop time of 11.371 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.743739716 -197.743976519 -197.743976519 Force two-norm initial, final = 0.180761 5.76394e-06 Force max component initial, final = 0.13373 5.00754e-06 Final line search alpha, max atom move = 1 5.00754e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.236 | 10.236 | 10.236 | 0.0 | 90.02 Neigh | 0.24321 | 0.24321 | 0.24321 | 0.0 | 2.14 Comm | 0.27111 | 0.27111 | 0.27111 | 0.0 | 2.38 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.16 Other | | 0.6021 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 Neighbor list builds = 53 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 : 485771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485771 -197.7778 -197.7778 -15.587606 41.883925 -6.6251632 -82.021579 -197.7778 0 485800 -197.77832 -197.77832 5.9995755 5.8948997 3.5424805 8.5613464 -197.77832 0 485900 -197.77836 -197.77836 2.911441 3.9213506 2.8702516 1.9427207 -197.77836 0 486000 -197.77836 -197.77836 0.07992237 0.17945985 0.33209995 -0.27179268 -197.77836 0 486100 -197.77836 -197.77836 0.10826329 0.09387075 0.0036715686 0.22724755 -197.77836 0 486200 -197.77836 -197.77836 0.00046682962 0.002630652 -0.0014824954 0.00025233233 -197.77836 0 486300 -197.77836 -197.77836 7.0733242e-07 -3.7002297e-06 -6.2301483e-06 1.2052375e-05 -197.77836 0 486400 -197.77836 -197.77836 -5.7916986e-08 5.6725045e-07 -1.0188468e-06 2.7784537e-07 -197.77836 0 486500 -197.77836 -197.77836 9.9772824e-09 3.8846606e-08 -1.1876745e-08 2.9619861e-09 -197.77836 0 486600 -197.77836 -197.77836 -1.4964407e-09 -3.0703739e-09 4.1520236e-11 -1.4604683e-09 -197.77836 0 486625 -197.77836 -197.77836 -3.7232674e-12 3.1223401e-10 9.7107789e-10 -1.2944817e-09 -197.77836 0 Loop time of 14.6165 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.777797227 -197.778363974 -197.778363974 Force two-norm initial, final = 0.301536 5.65251e-12 Force max component initial, final = 0.263682 4.16184e-12 Final line search alpha, max atom move = 1 4.16184e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.07 | 13.07 | 13.07 | 0.0 | 89.42 Neigh | 0.53973 | 0.53973 | 0.53973 | 0.0 | 3.69 Comm | 0.39406 | 0.39406 | 0.39406 | 0.0 | 2.70 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.15 Other | | 0.5895 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 Neighbor list builds = 112 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 : 486625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486625 -197.81988 -197.81988 -18.682456 53.315426 -7.8389914 -101.5238 -197.81988 0 486700 -197.82078 -197.82078 0.77357142 0.82431687 1.169919 0.32647839 -197.82078 0 486800 -197.8208 -197.8208 1.1037529 2.0879216 1.1462847 0.07705239 -197.8208 0 486900 -197.8208 -197.8208 0.051405804 0.020039882 0.040056342 0.094121188 -197.8208 0 487000 -197.8208 -197.8208 0.0037589599 -0.026333432 -0.012103183 0.049713494 -197.8208 0 487100 -197.8208 -197.8208 0.00098670687 0.00078369292 0.00065132194 0.0015251057 -197.8208 0 487200 -197.8208 -197.8208 2.3409672e-06 2.846848e-05 7.5741777e-06 -2.9019757e-05 -197.8208 0 487300 -197.8208 -197.8208 -2.5377998e-07 -3.1750269e-07 -3.0032921e-07 -1.4350803e-07 -197.8208 0 487341 -197.8208 -197.8208 8.1538345e-08 3.7803092e-08 5.8033298e-08 1.4877864e-07 -197.8208 0 Loop time of 12.3289 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81987666 -197.820799641 -197.820799641 Force two-norm initial, final = 0.375366 5.30601e-10 Force max component initial, final = 0.326338 4.78277e-10 Final line search alpha, max atom move = 1 4.78277e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 87.90 Neigh | 0.59999 | 0.59999 | 0.59999 | 0.0 | 4.87 Comm | 0.18356 | 0.18356 | 0.18356 | 0.0 | 1.49 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.038181 | 0.038181 | 0.038181 | 0.0 | 0.31 Other | | 0.6692 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 110 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 : 487341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487341 -197.86891 -197.86891 -27.45867 58.365424 -9.0004311 -131.741 -197.86891 0 487400 -197.87019 -197.87019 8.0326635 6.8626063 3.6171337 13.61825 -197.87019 0 487500 -197.87028 -197.87028 1.5216531 -0.2401344 -0.38311172 5.1882054 -197.87028 0 487600 -197.87029 -197.87029 1.0148058 -0.12734149 0.39783058 2.7739284 -197.87029 0 487700 -197.87029 -197.87029 0.061386745 -0.16406041 0.1975812 0.15063944 -197.87029 0 487800 -197.87029 -197.87029 0.024940662 -0.33345993 0.017752491 0.39052942 -197.87029 0 487900 -197.87029 -197.87029 -0.082220688 -0.18013968 -0.084575967 0.018053586 -197.87029 0 488000 -197.87029 -197.87029 0.09401183 0.10456185 0.095851707 0.081621931 -197.87029 0 488100 -197.87029 -197.87029 -0.017807839 0.062404987 -0.012094466 -0.10373404 -197.87029 0 488200 -197.87029 -197.87029 -0.00094060738 0.0025536399 -0.0025032418 -0.0028722202 -197.87029 0 488300 -197.87029 -197.87029 -1.1174078e-06 -1.7808113e-05 0.00010614254 -9.1686648e-05 -197.87029 0 488400 -197.87029 -197.87029 1.984642e-09 1.1918009e-07 6.0965252e-08 -1.7419142e-07 -197.87029 0 488500 -197.87029 -197.87029 3.6094058e-11 -1.8253629e-08 1.3997253e-08 4.3646584e-09 -197.87029 0 488551 -197.87029 -197.87029 1.6569716e-10 -8.4818247e-10 -2.189209e-10 1.5641949e-09 -197.87029 0 Loop time of 21.3632 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.868906353 -197.870294029 -197.870294029 Force two-norm initial, final = 0.470628 6.61423e-12 Force max component initial, final = 0.423391 5.02775e-12 Final line search alpha, max atom move = 1 5.02775e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 86.52 Neigh | 1.2938 | 1.2938 | 1.2938 | 0.0 | 6.06 Comm | 0.51433 | 0.51433 | 0.51433 | 0.0 | 2.41 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.023173 | 0.023173 | 0.023173 | 0.0 | 0.11 Other | | 1.048 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 277 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488551 -197.92338 -197.92338 -35.636488 58.963524 -16.328691 -149.5443 -197.92338 0 488600 -197.92501 -197.92501 -0.39338633 0.15189217 -2.9213211 1.5892699 -197.92501 0 488700 -197.92512 -197.92512 -2.1283467 -4.8894586 -0.32822314 -1.1673584 -197.92512 0 488800 -197.92513 -197.92513 0.71660627 1.6173917 0.87168299 -0.33925589 -197.92513 0 488900 -197.92513 -197.92513 -0.03068941 0.095286114 0.16037088 -0.34772523 -197.92513 0 489000 -197.92513 -197.92513 -0.10823389 -0.35434148 -0.045349356 0.074989156 -197.92513 0 489100 -197.92513 -197.92513 -0.079219156 -0.055284521 -0.15094326 -0.031429686 -197.92513 0 489200 -197.92513 -197.92513 -0.052506356 -0.094895411 -0.029219315 -0.033404341 -197.92513 0 489300 -197.92513 -197.92513 -0.0031002678 -0.0050459183 -0.00098568453 -0.0032692005 -197.92513 0 489400 -197.92513 -197.92513 -0.0040414665 -0.015007007 -0.0056828483 0.0085654555 -197.92513 0 489500 -197.92513 -197.92513 -0.00077807577 -0.0015488021 -0.0030369141 0.0022514888 -197.92513 0 489600 -197.92513 -197.92513 -0.00051406559 0.00033493082 -0.0017276351 -0.00014949245 -197.92513 0 489619 -197.92513 -197.92513 5.6478223e-06 3.4397917e-05 -5.6808525e-05 3.9354076e-05 -197.92513 0 Loop time of 18.354 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.923379417 -197.925130775 -197.925130775 Force two-norm initial, final = 0.526444 6.53578e-07 Force max component initial, final = 0.480501 1.82502e-07 Final line search alpha, max atom move = 1 1.82502e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.032 | 16.032 | 16.032 | 0.0 | 87.35 Neigh | 0.70832 | 0.70832 | 0.70832 | 0.0 | 3.86 Comm | 0.39223 | 0.39223 | 0.39223 | 0.0 | 2.14 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0024803 | 0.0024803 | 0.0024803 | 0.0 | 0.01 Other | | 1.219 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 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 : 489619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489619 -197.98086 -197.98086 -42.862262 49.553155 -20.910964 -157.22898 -197.98086 0 489700 -197.98285 -197.98285 -12.289403 -14.885982 -4.9782755 -17.003951 -197.98285 0 489800 -197.98294 -197.98294 -1.9299637 -4.7549024 -0.83646812 -0.19852065 -197.98294 0 489900 -197.98295 -197.98295 -1.8027142 1.8840311 -3.3840719 -3.9081017 -197.98295 0 490000 -197.98296 -197.98296 1.0147779 1.2878429 1.0610407 0.69545002 -197.98296 0 490100 -197.98296 -197.98296 0.37667332 0.48583595 0.078887157 0.56529685 -197.98296 0 490200 -197.98296 -197.98296 -0.0099420435 -0.0049336689 -0.015260492 -0.0096319698 -197.98296 0 490300 -197.98296 -197.98296 0.0029874937 0.0035428154 0.0023159264 0.0031037392 -197.98296 0 490400 -197.98296 -197.98296 0.00010816971 0.00014359988 6.1243034e-05 0.00011966621 -197.98296 0 490500 -197.98296 -197.98296 8.396474e-08 7.0444326e-08 8.8984957e-08 9.2464936e-08 -197.98296 0 490526 -197.98296 -197.98296 -2.7647847e-09 -6.2347592e-09 2.0346571e-09 -4.0942521e-09 -197.98296 0 Loop time of 16.0759 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.980859295 -197.982959256 -197.982959256 Force two-norm initial, final = 0.541501 3.0266e-11 Force max component initial, final = 0.505055 2.00153e-11 Final line search alpha, max atom move = 1 2.00153e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.018 | 14.018 | 14.018 | 0.0 | 87.20 Neigh | 0.9017 | 0.9017 | 0.9017 | 0.0 | 5.61 Comm | 0.31448 | 0.31448 | 0.31448 | 0.0 | 1.96 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.0020947 | 0.0020947 | 0.0020947 | 0.0 | 0.01 Other | | 0.8393 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23221 ave 23221 max 23221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23221 Ave neighs/atom = 200.181 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490526 -198.03805 -198.03805 -21.424797 68.840272 -4.7910515 -128.32361 -198.03805 0 490600 -198.03952 -198.03952 -5.2119073 -10.470107 -4.058158 -1.107457 -198.03952 0 490700 -198.03958 -198.03958 3.7168111 0.68077085 2.7931588 7.6765036 -198.03958 0 490800 -198.03959 -198.03959 0.035138217 0.11077203 0.048487999 -0.053845377 -198.03959 0 490900 -198.03959 -198.03959 -0.01559449 -0.098797588 0.07446899 -0.022454873 -198.03959 0 491000 -198.03959 -198.03959 -0.022041452 -0.014404291 -0.026194244 -0.02552582 -198.03959 0 491100 -198.03959 -198.03959 -0.0001099515 -0.00023361143 -0.00036175998 0.00026551691 -198.03959 0 491200 -198.03959 -198.03959 -1.0788655e-07 -4.9883931e-07 1.7361916e-06 -1.561012e-06 -198.03959 0 491300 -198.03959 -198.03959 -7.0122406e-10 -5.3782108e-08 5.5529573e-08 -3.8511372e-09 -198.03959 0 491396 -198.03959 -198.03959 -2.8069783e-10 -8.2611031e-10 8.4160106e-11 -1.0014328e-10 -198.03959 0 Loop time of 15.5868 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 = -198.03805333 -198.039594025 -198.039594025 Force two-norm initial, final = 0.475567 4.23481e-12 Force max component initial, final = 0.41206 2.6515e-12 Final line search alpha, max atom move = 1 2.6515e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 84.88 Neigh | 1.1954 | 1.1954 | 1.1954 | 0.0 | 7.67 Comm | 0.26983 | 0.26983 | 0.26983 | 0.0 | 1.73 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 0.01 Other | | 0.8896 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 238 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491396 -198.08906 -198.08906 -30.749239 51.616013 -7.2880418 -136.57569 -198.08906 0 491400 -198.0898 -198.0898 26.568764 104.32757 36.952868 -61.574145 -198.0898 0 491500 -198.09052 -198.09052 0.68523609 0.68753887 0.82867832 0.53949106 -198.09052 0 491600 -198.09053 -198.09053 -0.03210443 -0.066611275 -0.067890634 0.038188619 -198.09053 0 491700 -198.09053 -198.09053 -0.0039104746 -0.087371658 0.139302 -0.063661765 -198.09053 0 491800 -198.09053 -198.09053 -0.012440813 -0.031054898 -0.0037582935 -0.0025092467 -198.09053 0 491900 -198.09053 -198.09053 -0.0043170787 -0.018508792 -0.0085836057 0.014141162 -198.09053 0 492000 -198.09053 -198.09053 0.00035603823 0.00092712407 0.00081822907 -0.00067723846 -198.09053 0 492100 -198.09053 -198.09053 -1.9121276e-06 -8.1448581e-05 7.0210932e-05 5.5012667e-06 -198.09053 0 492159 -198.09053 -198.09053 1.8483374e-08 9.1999946e-09 2.6706876e-08 1.9543251e-08 -198.09053 0 Loop time of 13.1273 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.089063385 -198.090531272 -198.090531272 Force two-norm initial, final = 0.475932 8.04118e-10 Force max component initial, final = 0.438489 2.07227e-10 Final line search alpha, max atom move = 0.5 1.03613e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 89.36 Neigh | 0.42704 | 0.42704 | 0.42704 | 0.0 | 3.25 Comm | 0.22637 | 0.22637 | 0.22637 | 0.0 | 1.72 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 0.01 Other | | 0.7411 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 104 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 : 492159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492159 -198.13066 -198.13066 -17.40652 42.416763 -1.3883869 -93.247935 -198.13066 0 492200 -198.13146 -198.13146 3.7398605 13.343689 5.4589121 -7.5830198 -198.13146 0 492300 -198.13159 -198.13159 -2.2426409 -2.3186437 0.22577348 -4.6350525 -198.13159 0 492400 -198.13162 -198.13162 0.087121421 -0.77389998 -1.6392846 2.6745488 -198.13162 0 492500 -198.13164 -198.13164 2.336559 2.2973243 2.0807371 2.6316157 -198.13164 0 492600 -198.13164 -198.13164 0.024286189 -0.22516524 -0.27213571 0.57015951 -198.13164 0 492700 -198.13164 -198.13164 0.69660845 0.53054177 1.0468239 0.51245974 -198.13164 0 492800 -198.13164 -198.13164 0.004811194 -0.023901517 0.11844041 -0.080105316 -198.13164 0 492900 -198.13164 -198.13164 0.020479091 0.14444097 0.095445126 -0.17844882 -198.13164 0 493000 -198.13165 -198.13165 -0.016098121 -0.067156514 -0.047810406 0.066672557 -198.13165 0 493100 -198.13165 -198.13165 -0.047299079 -0.071706118 -0.069355902 -0.00083521615 -198.13165 0 493200 -198.13165 -198.13165 -0.043808662 -0.084800584 -0.064054348 0.017428947 -198.13165 0 493300 -198.13165 -198.13165 -0.041229724 -0.03946573 -0.088008739 0.0037852981 -198.13165 0 493400 -198.13165 -198.13165 -0.00025793571 -0.00027294399 -0.00012447195 -0.0003763912 -198.13165 0 493500 -198.13165 -198.13165 9.2171488e-06 1.8684889e-05 2.184308e-05 -1.2876523e-05 -198.13165 0 493513 -198.13165 -198.13165 5.3214975e-05 4.9528421e-05 5.4973384e-05 5.5143121e-05 -198.13165 0 Loop time of 24.5306 on 1 procs for 1354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.130661418 -198.131645135 -198.131645135 Force two-norm initial, final = 0.334826 2.99895e-07 Force max component initial, final = 0.299319 1.77034e-07 Final line search alpha, max atom move = 1 1.77034e-07 Iterations, force evaluations = 1354 2707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.594 | 20.594 | 20.594 | 0.0 | 83.95 Neigh | 1.8899 | 1.8899 | 1.8899 | 0.0 | 7.70 Comm | 0.65818 | 0.65818 | 0.65818 | 0.0 | 2.68 Output | 0.041133 | 0.041133 | 0.041133 | 0.0 | 0.17 Modify | 0.0031152 | 0.0031152 | 0.0031152 | 0.0 | 0.01 Other | | 1.344 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 424 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493513 -198.15901 -198.15901 -11.794071 24.834895 3.6308484 -63.847955 -198.15901 0 493600 -198.1594 -198.1594 0.11076437 -0.11154865 -0.0020579154 0.44589967 -198.1594 0 493700 -198.15941 -198.15941 0.040696866 -0.022681785 -0.017269939 0.16204232 -198.15941 0 493800 -198.15941 -198.15941 -0.0029920228 -0.16132035 -0.12539146 0.27773574 -198.15941 0 493900 -198.15941 -198.15941 0.016113469 0.0039003338 0.07545974 -0.031019666 -198.15941 0 494000 -198.15941 -198.15941 0.049097049 -0.059122292 0.042741637 0.1636718 -198.15941 0 494100 -198.15941 -198.15941 0.0063803743 0.0094874228 0.0076959242 0.0019577759 -198.15941 0 494200 -198.15941 -198.15941 0.00027946968 0.0025189863 -0.0013416644 -0.00033891288 -198.15941 0 494300 -198.15941 -198.15941 -7.1638964e-07 -2.3013771e-07 -2.2684938e-07 -1.6921818e-06 -198.15941 0 494400 -198.15941 -198.15941 -3.1489038e-07 -2.9581974e-07 -3.5653577e-07 -2.9231562e-07 -198.15941 0 494500 -198.15941 -198.15941 -6.0252567e-07 -5.9560286e-07 -7.9916971e-07 -4.1280445e-07 -198.15941 0 494530 -198.15941 -198.15941 -2.6015539e-07 -2.5709185e-07 -2.0746352e-07 -3.159108e-07 -198.15941 0 Loop time of 17.2756 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.159009875 -198.15940791 -198.15940791 Force two-norm initial, final = 0.224378 1.47886e-09 Force max component initial, final = 0.204912 1.01399e-09 Final line search alpha, max atom move = 1 1.01399e-09 Iterations, force evaluations = 1017 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.422 | 15.422 | 15.422 | 0.0 | 89.27 Neigh | 0.39749 | 0.39749 | 0.39749 | 0.0 | 2.30 Comm | 0.3982 | 0.3982 | 0.3982 | 0.0 | 2.30 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0022368 | 0.0022368 | 0.0022368 | 0.0 | 0.01 Other | | 1.056 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 494530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494530 -198.17125 -198.17125 0.95139185 11.956538 12.77053 -21.872892 -198.17125 0 494600 -198.17132 -198.17132 2.1325945 2.6295062 3.6091963 0.15908099 -198.17132 0 494700 -198.17133 -198.17133 -0.49713197 -0.65510729 -0.33522848 -0.50106015 -198.17133 0 494800 -198.17133 -198.17133 0.086337791 0.22498441 0.089973193 -0.055944227 -198.17133 0 494900 -198.17133 -198.17133 -0.20591004 -0.39001004 -0.87614786 0.64842777 -198.17133 0 495000 -198.17133 -198.17133 -0.028771897 -0.1470328 -0.024796746 0.085513859 -198.17133 0 495100 -198.17133 -198.17133 0.00030507799 0.0003926226 -0.00018366766 0.00070627903 -198.17133 0 495200 -198.17133 -198.17133 3.7132251e-07 -1.3000012e-05 3.0113825e-05 -1.5999845e-05 -198.17133 0 495261 -198.17133 -198.17133 -1.2952071e-07 -5.804891e-07 2.5620056e-07 -6.4273588e-08 -198.17133 0 Loop time of 12.3962 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171251512 -198.171328049 -198.171328049 Force two-norm initial, final = 0.091943 2.07852e-09 Force max component initial, final = 0.0701928 1.86278e-09 Final line search alpha, max atom move = 1 1.86278e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.84 Neigh | 0.38005 | 0.38005 | 0.38005 | 0.0 | 3.07 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 1.59 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.01 Other | | 0.6797 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 495261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495261 -198.16653 -198.16653 8.1180596 -9.8362278 18.202577 15.987829 -198.16653 0 495300 -198.16656 -198.16656 0.071740341 -0.83431573 -0.10549591 1.1550327 -198.16656 0 495400 -198.16656 -198.16656 0.032483531 0.035647626 0.018149043 0.043653922 -198.16656 0 495500 -198.16656 -198.16656 0.017711095 0.028151967 0.050180785 -0.025199465 -198.16656 0 495600 -198.16656 -198.16656 -0.00029060676 0.0012640356 0.0039633904 -0.0060992462 -198.16656 0 495700 -198.16656 -198.16656 4.5131905e-07 1.4322638e-05 -1.2716057e-05 -2.5262392e-07 -198.16656 0 495800 -198.16656 -198.16656 -2.1565997e-09 -4.0086667e-09 -3.7288436e-09 1.2677113e-09 -198.16656 0 495863 -198.16656 -198.16656 3.3645019e-09 4.6448991e-09 3.5882556e-09 1.8603511e-09 -198.16656 0 Loop time of 9.9342 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166531538 -198.166559104 -198.166559104 Force two-norm initial, final = 0.0845667 2.10839e-11 Force max component initial, final = 0.0584145 1.49078e-11 Final line search alpha, max atom move = 1 1.49078e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0371 | 9.0371 | 9.0371 | 0.0 | 90.97 Neigh | 0.096252 | 0.096252 | 0.096252 | 0.0 | 0.97 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 1.68 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.633 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 495863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495863 -198.14558 -198.14558 9.1935671 -38.046352 19.496004 46.131049 -198.14558 0 495900 -198.14579 -198.14579 -7.7968133 -3.982572 -6.7417718 -12.666096 -198.14579 0 496000 -198.14581 -198.14581 -0.33659275 -0.10784944 -0.30584379 -0.59608501 -198.14581 0 496100 -198.14581 -198.14581 -0.091087455 -0.083993049 -0.13251912 -0.0567502 -198.14581 0 496200 -198.14581 -198.14581 -0.039704735 -0.056882851 -0.074480223 0.012248867 -198.14581 0 496300 -198.14581 -198.14581 -0.00020307291 -8.7253438e-05 -0.00038927804 -0.00013268726 -198.14581 0 496353 -198.14581 -198.14581 8.0664428e-05 -0.0003744133 0.00089997254 -0.00028356595 -198.14581 0 Loop time of 8.2171 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145578944 -198.145808379 -198.145808379 Force two-norm initial, final = 0.204452 3.26466e-06 Force max component initial, final = 0.148048 2.88813e-06 Final line search alpha, max atom move = 1 2.88813e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3581 | 7.3581 | 7.3581 | 0.0 | 89.55 Neigh | 0.19405 | 0.19405 | 0.19405 | 0.0 | 2.36 Comm | 0.25165 | 0.25165 | 0.25165 | 0.0 | 3.06 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.4121 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 496353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496353 -198.11144 -198.11144 8.9978427 -62.265269 18.599426 70.659371 -198.11144 0 496400 -198.11195 -198.11195 -5.2021695 -4.8966244 -10.661903 -0.047980776 -198.11195 0 496500 -198.11197 -198.11197 -3.3908895 -3.4663668 -3.6983949 -3.0079067 -198.11197 0 496600 -198.11198 -198.11198 0.28468466 0.28451758 0.32683038 0.24270602 -198.11198 0 496700 -198.11198 -198.11198 0.1311955 0.01420076 0.010261185 0.36912454 -198.11198 0 496800 -198.11198 -198.11198 -0.00092701105 0.0029727276 -0.0036648201 -0.0020889406 -198.11198 0 496849 -198.11198 -198.11198 8.0682861e-05 -0.0004155078 0.00019654483 0.00046101156 -198.11198 0 Loop time of 9.0559 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.111436571 -198.111975611 -198.111975611 Force two-norm initial, final = 0.312405 2.10811e-06 Force max component initial, final = 0.22678 1.47939e-06 Final line search alpha, max atom move = 1 1.47939e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4453 | 7.4453 | 7.4453 | 0.0 | 82.21 Neigh | 0.86392 | 0.86392 | 0.86392 | 0.0 | 9.54 Comm | 0.20044 | 0.20044 | 0.20044 | 0.0 | 2.21 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.545 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496849 -198.06834 -198.06834 12.926152 -74.389849 19.735123 93.433183 -198.06834 0 496900 -198.0692 -198.0692 1.5154663 -0.75295808 0.93321846 4.3661385 -198.0692 0 497000 -198.06923 -198.06923 -0.55203514 -0.010993849 -0.67968904 -0.96542254 -198.06923 0 497100 -198.06923 -198.06923 -0.067801481 -0.12682522 -0.06661879 -0.0099604371 -198.06923 0 497200 -198.06923 -198.06923 -0.045770935 -0.036622253 -0.091836862 -0.0088536883 -198.06923 0 497300 -198.06923 -198.06923 -0.00010446131 0.00036523179 -0.0003480194 -0.00033059634 -198.06923 0 497400 -198.06923 -198.06923 2.1969585e-05 -7.2555927e-05 7.7039849e-05 6.1424833e-05 -198.06923 0 497500 -198.06923 -198.06923 -2.7738713e-06 -1.9084753e-06 -3.3301835e-07 -6.0801202e-06 -198.06923 0 497600 -198.06923 -198.06923 5.6747089e-09 -2.91065e-08 9.270608e-08 -4.6575454e-08 -198.06923 0 497673 -198.06923 -198.06923 -7.7714296e-09 -1.5828808e-08 -1.0774046e-09 -6.4080765e-09 -198.06923 0 Loop time of 14.2881 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.068341871 -198.069232156 -198.069232156 Force two-norm initial, final = 0.394212 5.57164e-11 Force max component initial, final = 0.29989 5.0826e-11 Final line search alpha, max atom move = 1 5.0826e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 88.38 Neigh | 0.60696 | 0.60696 | 0.60696 | 0.0 | 4.25 Comm | 0.27161 | 0.27161 | 0.27161 | 0.0 | 1.90 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.01 Other | | 0.7799 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497673 -198.03767 -198.03767 17.063885 1.2059255 -28.118232 78.10396 -198.03767 0 497700 -198.03812 -198.03812 -0.0037884703 -1.7462099 1.7536806 -0.018836127 -198.03812 0 497800 -198.03817 -198.03817 -1.6950777 -0.773812 -1.8758757 -2.4355454 -198.03817 0 497900 -198.03818 -198.03818 0.062921495 0.39410272 0.80035513 -1.0056934 -198.03818 0 498000 -198.03818 -198.03818 -0.49793129 -0.20384355 -0.23239887 -1.0575515 -198.03818 0 498100 -198.03818 -198.03818 -0.034946089 0.038611575 0.0047404158 -0.14819026 -198.03818 0 498200 -198.03818 -198.03818 -0.030501948 -0.026610912 -0.08528364 0.020388708 -198.03818 0 498300 -198.03818 -198.03818 0.013200945 0.020119613 -0.0019296506 0.021412873 -198.03818 0 498400 -198.03818 -198.03818 -0.0021578242 -0.0031609372 -0.0011645395 -0.0021479961 -198.03818 0 498497 -198.03818 -198.03818 -4.2110875e-07 -2.5089947e-06 -1.6983981e-06 2.9440665e-06 -198.03818 0 Loop time of 13.918 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.037674337 -198.038178917 -198.038178917 Force two-norm initial, final = 0.270936 4.02361e-08 Force max component initial, final = 0.250711 9.44938e-09 Final line search alpha, max atom move = 0.5 4.72469e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.632 | 12.632 | 12.632 | 0.0 | 90.76 Neigh | 0.29473 | 0.29473 | 0.29473 | 0.0 | 2.12 Comm | 0.22196 | 0.22196 | 0.22196 | 0.0 | 1.59 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.01 Other | | 0.7677 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 498497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498497 -197.98412 -197.98412 14.797454 -85.651021 16.978213 113.06517 -197.98412 0 498500 -197.98429 -197.98429 -14.187638 12.783555 -69.824661 14.478193 -197.98429 0 498600 -197.98542 -197.98542 -2.3379943 -4.0950693 0.014461289 -2.9333748 -197.98542 0 498700 -197.98544 -197.98544 -0.85536521 -0.79850616 -1.9394815 0.17189199 -197.98544 0 498800 -197.98545 -197.98545 -1.4923546 0.10203067 -1.1846405 -3.3944539 -197.98545 0 498900 -197.98545 -197.98545 -0.029532809 0.19895201 -0.10754098 -0.18000946 -197.98545 0 499000 -197.98545 -197.98545 0.0098954209 0.00010423737 0.013097078 0.016484948 -197.98545 0 499100 -197.98545 -197.98545 -0.0062652235 -0.0027127527 -0.012181567 -0.0039013508 -197.98545 0 499200 -197.98545 -197.98545 -0.0050911231 -0.00081690219 -0.009631382 -0.0048250851 -197.98545 0 499260 -197.98545 -197.98545 5.9554796e-05 0.00061265062 0.0005579925 -0.00099197874 -197.98545 0 Loop time of 13.3916 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.984121629 -197.985450971 -197.985450971 Force two-norm initial, final = 0.465892 4.30692e-06 Force max component initial, final = 0.362976 3.184e-06 Final line search alpha, max atom move = 1 3.184e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.683 | 11.683 | 11.683 | 0.0 | 87.24 Neigh | 0.76671 | 0.76671 | 0.76671 | 0.0 | 5.73 Comm | 0.28271 | 0.28271 | 0.28271 | 0.0 | 2.11 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.01 Other | | 0.6571 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499260 -197.93154 -197.93154 23.803688 -71.84831 21.361391 121.89798 -197.93154 0 499300 -197.93281 -197.93281 -1.0112775 -4.5104213 -1.1113204 2.5879093 -197.93281 0 499400 -197.93289 -197.93289 -0.3050815 -0.22709303 0.096058306 -0.78420978 -197.93289 0 499500 -197.93289 -197.93289 -0.45433995 -0.20677808 -0.030056358 -1.1261854 -197.93289 0 499600 -197.93289 -197.93289 0.041177811 -0.081863079 -0.15875233 0.36414885 -197.93289 0 499700 -197.93289 -197.93289 0.02141826 0.02398635 0.022528047 0.017740385 -197.93289 0 499800 -197.93289 -197.93289 0.019871064 -0.0051235834 0.025663561 0.039073214 -197.93289 0 499900 -197.93289 -197.93289 -0.0025206049 -0.022096056 -0.011520874 0.026055116 -197.93289 0 499938 -197.93289 -197.93289 -0.013252749 -0.0081513003 -0.017844883 -0.013762065 -197.93289 0 Loop time of 11.8198 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.93153712 -197.932892667 -197.932892667 Force two-norm initial, final = 0.467112 8.71508e-05 Force max component initial, final = 0.391389 5.72981e-05 Final line search alpha, max atom move = 1 5.72981e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.187 | 10.187 | 10.187 | 0.0 | 86.19 Neigh | 0.6593 | 0.6593 | 0.6593 | 0.0 | 5.58 Comm | 0.29614 | 0.29614 | 0.29614 | 0.0 | 2.51 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.042078 | 0.042078 | 0.042078 | 0.0 | 0.36 Other | | 0.6348 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 116 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 : 499938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499938 -197.88277 -197.88277 22.098128 -71.137971 17.797535 119.63482 -197.88277 0 500000 -197.88395 -197.88395 7.708042 4.0187534 12.34786 6.7575124 -197.88395 0 500100 -197.88399 -197.88399 0.38440651 0.52941479 0.48622434 0.13758041 -197.88399 0 500200 -197.88399 -197.88399 0.064732185 0.082581732 0.053975223 0.0576396 -197.88399 0 500300 -197.88399 -197.88399 -0.12216953 -0.090275987 -0.25697712 -0.019255488 -197.88399 0 500400 -197.88399 -197.88399 0.0033240881 0.0011959428 -0.0019451991 0.010721521 -197.88399 0 500500 -197.88399 -197.88399 0.019166673 0.02267007 0.019859271 0.014970679 -197.88399 0 500564 -197.88399 -197.88399 -0.0061208773 -0.0030058842 -0.0034753379 -0.01188141 -197.88399 0 Loop time of 11.0194 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 = -197.882770638 -197.883993594 -197.883993594 Force two-norm initial, final = 0.457498 5.4828e-05 Force max component initial, final = 0.384186 3.81493e-05 Final line search alpha, max atom move = 1 3.81493e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5355 | 9.5355 | 9.5355 | 0.0 | 86.53 Neigh | 0.68438 | 0.68438 | 0.68438 | 0.0 | 6.21 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 1.67 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.6142 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 132 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 : 500564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500564 -197.84016 -197.84016 34.497805 -47.773959 17.781303 133.48607 -197.84016 0 500600 -197.84125 -197.84125 10.373518 23.806857 0.37689317 6.9368048 -197.84125 0 500700 -197.84139 -197.84139 -1.4389025 -1.4754487 1.3802128 -4.2214715 -197.84139 0 500800 -197.84142 -197.84142 -1.255987 -2.3501266 -1.2215827 -0.19625154 -197.84142 0 500900 -197.84143 -197.84143 1.1573508 0.030019664 0.764754 2.6772786 -197.84143 0 501000 -197.84143 -197.84143 -0.19165566 -0.26514687 -0.5039452 0.1941251 -197.84143 0 501100 -197.84143 -197.84143 0.27194719 0.2729574 0.52451069 0.018373481 -197.84143 0 501200 -197.84143 -197.84143 0.1058284 0.11227294 0.05943488 0.14577738 -197.84143 0 501300 -197.84143 -197.84143 0.037582121 0.031951475 0.055201482 0.025593406 -197.84143 0 501400 -197.84143 -197.84143 0.0013772024 0.0013891019 0.0011839416 0.0015585638 -197.84143 0 501500 -197.84143 -197.84143 0.00098509321 0.0021150259 0.00079251893 4.7734816e-05 -197.84143 0 501600 -197.84143 -197.84143 1.3720211e-05 -0.00010920452 0.00011257328 3.7791871e-05 -197.84143 0 501700 -197.84143 -197.84143 2.1985501e-07 1.7679152e-07 2.5670887e-07 2.2606463e-07 -197.84143 0 501800 -197.84143 -197.84143 -1.7787185e-10 -3.968181e-10 1.9008057e-09 -2.0376032e-09 -197.84143 0 501900 -197.84143 -197.84143 -2.1564263e-10 2.7500857e-10 -6.0945013e-10 -3.1248635e-10 -197.84143 0 501944 -197.84143 -197.84143 3.8091583e-11 -1.3989461e-09 -3.2951615e-10 1.842737e-09 -197.84143 0 Loop time of 24.2311 on 1 procs for 1380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.840156463 -197.841430937 -197.841430937 Force two-norm initial, final = 0.464603 7.77345e-12 Force max component initial, final = 0.428735 5.91797e-12 Final line search alpha, max atom move = 1 5.91797e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 85.04 Neigh | 1.5796 | 1.5796 | 1.5796 | 0.0 | 6.52 Comm | 0.61415 | 0.61415 | 0.61415 | 0.0 | 2.53 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0028193 | 0.0028193 | 0.0028193 | 0.0 | 0.01 Other | | 1.427 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 318 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501944 -197.80574 -197.80574 25.121173 -44.549567 12.555194 107.35789 -197.80574 0 502000 -197.80653 -197.80653 -1.6190946 6.7509884 -3.2704884 -8.3377839 -197.80653 0 502100 -197.8066 -197.8066 -1.4327039 -1.4220221 -6.1441073 3.2680175 -197.8066 0 502200 -197.80662 -197.80662 0.16585095 0.060560067 0.23185906 0.20513373 -197.80662 0 502300 -197.80663 -197.80663 0.11920678 0.11004033 0.12550301 0.122077 -197.80663 0 502400 -197.80663 -197.80663 -0.41306018 -0.18414341 -0.8191419 -0.23589521 -197.80663 0 502500 -197.80663 -197.80663 0.0024135379 0.0048134763 0.0069056052 -0.0044784677 -197.80663 0 502600 -197.80663 -197.80663 -0.0029361132 -0.0041122181 -0.0012327727 -0.0034633488 -197.80663 0 502700 -197.80663 -197.80663 -3.1730867e-05 -0.0012324941 -0.00063973432 0.0017770359 -197.80663 0 502800 -197.80663 -197.80663 -9.907607e-08 -1.1333279e-07 -1.7887302e-07 -5.0223912e-09 -197.80663 0 502887 -197.80663 -197.80663 -1.1263634e-08 -1.7214904e-08 7.9150122e-09 -2.4491011e-08 -197.80663 0 Loop time of 16.4015 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.805739467 -197.806626605 -197.806626605 Force two-norm initial, final = 0.380085 9.96186e-11 Force max component initial, final = 0.344916 7.86766e-11 Final line search alpha, max atom move = 1 7.86766e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.375 | 14.375 | 14.375 | 0.0 | 87.65 Neigh | 0.80028 | 0.80028 | 0.80028 | 0.0 | 4.88 Comm | 0.31397 | 0.31397 | 0.31397 | 0.0 | 1.91 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.018948 | 0.018948 | 0.018948 | 0.0 | 0.12 Other | | 0.8924 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 190 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502887 -197.78147 -197.78147 8.1735429 -49.694538 14.03711 60.178057 -197.78147 0 502900 -197.78175 -197.78175 7.999895 3.5364409 12.344758 8.1184865 -197.78175 0 503000 -197.78181 -197.78181 -1.841938 0.56359274 0.55176278 -6.6411696 -197.78181 0 503100 -197.78182 -197.78182 -0.49630067 -0.48736514 -0.095891605 -0.90564528 -197.78182 0 503200 -197.78182 -197.78182 -0.049287395 0.036206653 -0.015520175 -0.16854866 -197.78182 0 503300 -197.78182 -197.78182 -0.01026559 -0.017258859 -0.0072016568 -0.0063362551 -197.78182 0 503400 -197.78182 -197.78182 -0.00031709899 -0.00033531718 -0.00035755408 -0.0002584257 -197.78182 0 503425 -197.78182 -197.78182 1.4216744e-05 1.0939641e-05 1.5403034e-05 1.6307556e-05 -197.78182 0 Loop time of 9.52385 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.781467861 -197.781821771 -197.781821771 Force two-norm initial, final = 0.257944 9.49798e-08 Force max component initial, final = 0.193383 5.24027e-08 Final line search alpha, max atom move = 1 5.24027e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0585 | 8.0585 | 8.0585 | 0.0 | 84.61 Neigh | 0.70904 | 0.70904 | 0.70904 | 0.0 | 7.44 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 2.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.01 Other | | 0.5512 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503425 -197.76839 -197.76839 5.5052624 -29.057374 10.816393 34.756768 -197.76839 0 503500 -197.7685 -197.7685 -0.22672143 -1.2923701 -1.300316 1.9125219 -197.7685 0 503600 -197.7685 -197.7685 -0.068127228 -0.15619379 0.001785277 -0.049973166 -197.7685 0 503700 -197.7685 -197.7685 -0.012143343 -0.017424037 -0.0086983129 -0.010307679 -197.7685 0 503800 -197.7685 -197.7685 -0.0064234257 -0.0063036631 -0.0060153657 -0.0069512482 -197.7685 0 503900 -197.7685 -197.7685 -5.1564366e-06 8.887797e-06 -1.7999615e-05 -6.3574918e-06 -197.7685 0 504000 -197.7685 -197.7685 1.0999252e-07 9.9688902e-08 1.0886724e-07 1.2142141e-07 -197.7685 0 504100 -197.7685 -197.7685 4.2249664e-11 5.0811656e-11 1.6246097e-09 -1.5486723e-09 -197.7685 0 504166 -197.7685 -197.7685 -1.3656812e-09 -1.4340656e-09 1.3283577e-09 -3.9913358e-09 -197.7685 0 Loop time of 12.2075 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.768393767 -197.768504038 -197.768504038 Force two-norm initial, final = 0.151569 1.4375e-11 Force max component initial, final = 0.111707 1.28275e-11 Final line search alpha, max atom move = 1 1.28275e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 91.72 Neigh | 0.16663 | 0.16663 | 0.16663 | 0.0 | 1.37 Comm | 0.19497 | 0.19497 | 0.19497 | 0.0 | 1.60 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.18 Other | | 0.6268 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 504166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504166 -197.76601 -197.76601 3.5877034 -0.024401884 1.3052454 9.4822668 -197.76601 0 504200 -197.76603 -197.76603 0.25839015 -0.13310674 0.94502092 -0.036743717 -197.76603 0 504300 -197.76603 -197.76603 0.024273382 0.028799286 0.0031469848 0.040873876 -197.76603 0 504400 -197.76603 -197.76603 -0.0056798539 -0.00054229861 -0.0097444733 -0.0067527899 -197.76603 0 504500 -197.76603 -197.76603 -1.2693154e-05 -7.3472778e-05 1.689542e-05 1.8497895e-05 -197.76603 0 504600 -197.76603 -197.76603 -2.8062351e-06 -3.6533295e-07 -5.4430581e-06 -2.6103141e-06 -197.76603 0 504700 -197.76603 -197.76603 -2.2120499e-09 2.6798915e-09 1.2205464e-09 -1.0536588e-08 -197.76603 0 504800 -197.76603 -197.76603 -3.662612e-09 3.1090342e-09 8.5662608e-09 -2.2663131e-08 -197.76603 0 504881 -197.76603 -197.76603 -2.289596e-10 -1.5969701e-10 -2.9556786e-10 -2.3161394e-10 -197.76603 0 Loop time of 11.6828 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.766013153 -197.766026584 -197.766026584 Force two-norm initial, final = 0.0319482 1.61338e-12 Force max component initial, final = 0.030477 9.50009e-13 Final line search alpha, max atom move = 1 9.50009e-13 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.734 | 10.734 | 10.734 | 0.0 | 91.88 Neigh | 0.046554 | 0.046554 | 0.046554 | 0.0 | 0.40 Comm | 0.37544 | 0.37544 | 0.37544 | 0.0 | 3.21 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.01 Other | | 0.5253 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 504881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504881 -197.77398 -197.77398 2.0725525 6.2916678 -3.1956742 3.121664 -197.77398 0 504900 -197.77399 -197.77399 2.1838572 0.78355393 2.1989197 3.5690979 -197.77399 0 505000 -197.774 -197.774 0.10722138 -0.10034015 0.16651378 0.2554905 -197.774 0 505100 -197.774 -197.774 -0.11374431 -0.091739686 -0.039330227 -0.21016302 -197.774 0 505200 -197.774 -197.774 0.20134138 0.17563641 0.24255038 0.18583736 -197.774 0 505300 -197.774 -197.774 0.25600799 0.38472362 0.041862978 0.34143738 -197.774 0 505400 -197.774 -197.774 0.0014326254 0.00036039132 0.0073121815 -0.0033746965 -197.774 0 505500 -197.774 -197.774 0.0043470274 0.00060126905 0.013616555 -0.0011767414 -197.774 0 505589 -197.774 -197.774 -0.00042987339 0.0003959667 -0.00071945002 -0.00096613684 -197.774 0 Loop time of 11.5667 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 = -197.773977504 -197.773997695 -197.773997695 Force two-norm initial, final = 0.0272347 5.7888e-06 Force max component initial, final = 0.0202226 3.10533e-06 Final line search alpha, max atom move = 1 3.10533e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 91.37 Neigh | 0.063715 | 0.063715 | 0.063715 | 0.0 | 0.55 Comm | 0.17144 | 0.17144 | 0.17144 | 0.0 | 1.48 Output | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.18 Modify | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.15 Other | | 0.7244 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 505589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505589 -197.79259 -197.79259 -2.7749925 33.466454 -6.5762642 -35.215167 -197.79259 0 505600 -197.7927 -197.7927 0.10374782 0.88232255 0.46058622 -1.0316653 -197.7927 0 505700 -197.79273 -197.79273 -0.78781665 -1.3257092 -2.2447505 1.2070097 -197.79273 0 505800 -197.79273 -197.79273 -0.10939297 0.036295223 -0.1226793 -0.24179484 -197.79273 0 505900 -197.79273 -197.79273 -0.27626537 -0.25942209 -0.28188844 -0.28748558 -197.79273 0 506000 -197.79273 -197.79273 -0.17548234 -0.088872315 -0.040999127 -0.39657559 -197.79273 0 506100 -197.79273 -197.79273 0.0034399267 0.032129163 -0.029857364 0.0080479814 -197.79273 0 506200 -197.79273 -197.79273 0.006524392 0.012013395 0.013285755 -0.0057259732 -197.79273 0 506299 -197.79273 -197.79273 -2.2353453e-06 -5.4576004e-06 -8.6226502e-06 7.3742146e-06 -197.79273 0 Loop time of 11.9846 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.792587829 -197.792731331 -197.792731331 Force two-norm initial, final = 0.16 1.52345e-06 Force max component initial, final = 0.113189 3.44292e-07 Final line search alpha, max atom move = 1 3.44292e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 89.80 Neigh | 0.24257 | 0.24257 | 0.24257 | 0.0 | 2.02 Comm | 0.20776 | 0.20776 | 0.20776 | 0.0 | 1.73 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.18 Other | | 0.75 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 506299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506299 -197.82103 -197.82103 -7.1140714 40.291286 -9.0345064 -52.598994 -197.82103 0 506300 -197.82106 -197.82106 6.0010175 8.6519337 -1.0483814 10.3995 -197.82106 0 506400 -197.82137 -197.82137 -0.77401423 0.73264811 -1.744234 -1.3104568 -197.82137 0 506500 -197.82137 -197.82137 -0.0079855802 0.56759449 0.38082885 -0.97238008 -197.82137 0 506600 -197.82137 -197.82137 0.15783403 0.054531251 0.22910357 0.18986727 -197.82137 0 506686 -197.82137 -197.82137 0.00017494059 0.0002246777 -0.00012320867 0.00042335274 -197.82137 0 Loop time of 6.55763 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.821028235 -197.821368238 -197.821368238 Force two-norm initial, final = 0.219037 8.06474e-06 Force max component initial, final = 0.16906 1.94656e-06 Final line search alpha, max atom move = 1 1.94656e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8843 | 5.8843 | 5.8843 | 0.0 | 89.73 Neigh | 0.18089 | 0.18089 | 0.18089 | 0.0 | 2.76 Comm | 0.18572 | 0.18572 | 0.18572 | 0.0 | 2.83 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.3058 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 506686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506686 -197.85752 -197.85752 -22.404138 41.790236 -15.415843 -93.586808 -197.85752 0 506700 -197.85808 -197.85808 -3.4143533 0.68958186 -9.434403 -1.4982388 -197.85808 0 506800 -197.85822 -197.85822 4.1555171 5.2784765 1.7603588 5.427716 -197.85822 0 506900 -197.85824 -197.85824 -0.14797311 -0.15738046 -0.1741867 -0.11235217 -197.85824 0 507000 -197.85824 -197.85824 -0.09794149 -0.14384773 -0.028152472 -0.12182427 -197.85824 0 507100 -197.85824 -197.85824 7.0640293e-05 0.0013768639 -0.0072254646 0.0060605216 -197.85824 0 507200 -197.85824 -197.85824 0.00063775656 0.0011235744 0.00026557949 0.00052411581 -197.85824 0 507300 -197.85824 -197.85824 0.00013901263 0.00030538378 6.7161131e-05 4.4492989e-05 -197.85824 0 507400 -197.85824 -197.85824 -6.7235337e-07 8.6880748e-07 8.6946376e-06 -1.1580505e-05 -197.85824 0 507500 -197.85824 -197.85824 -5.9014992e-09 -1.1020856e-08 -8.7024539e-09 2.0188125e-09 -197.85824 0 507578 -197.85824 -197.85824 -7.311694e-09 -4.0917843e-09 -5.5769034e-09 -1.2266394e-08 -197.85824 0 Loop time of 15.0084 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.857515792 -197.858236815 -197.858236815 Force two-norm initial, final = 0.338145 4.54134e-11 Force max component initial, final = 0.300781 3.94263e-11 Final line search alpha, max atom move = 1 3.94263e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.483 | 13.483 | 13.483 | 0.0 | 89.83 Neigh | 0.42594 | 0.42594 | 0.42594 | 0.0 | 2.84 Comm | 0.24792 | 0.24792 | 0.24792 | 0.0 | 1.65 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.01 Other | | 0.8498 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 507578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507578 -197.90106 -197.90106 -31.209199 48.429045 -17.989455 -124.06719 -197.90106 0 507600 -197.90202 -197.90202 5.889625 -3.6182059 9.8763898 11.410691 -197.90202 0 507700 -197.9022 -197.9022 2.3456317 0.41684319 7.902536 -1.2824841 -197.9022 0 507800 -197.90221 -197.90221 -1.2878617 -2.1974569 -1.3373761 -0.32875221 -197.90221 0 507900 -197.90222 -197.90222 0.51525637 0.96166993 0.48148768 0.10261151 -197.90222 0 508000 -197.90222 -197.90222 -0.0048511073 0.02313074 -0.011305307 -0.026378755 -197.90222 0 508100 -197.90222 -197.90222 -0.095709705 -0.074916719 -0.11823883 -0.093973568 -197.90222 0 508200 -197.90222 -197.90222 0.0057182769 0.0069613415 0.0065721985 0.0036212907 -197.90222 0 508300 -197.90222 -197.90222 6.7255094e-05 0.00037664393 -0.00069951315 0.0005246345 -197.90222 0 508400 -197.90222 -197.90222 2.9306751e-07 -6.8400689e-06 8.2627354e-06 -5.4346399e-07 -197.90222 0 508441 -197.90222 -197.90222 -2.8181463e-08 -1.2105411e-07 -1.0658467e-07 1.430944e-07 -197.90222 0 Loop time of 14.8941 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.90105635 -197.902215553 -197.902215553 Force two-norm initial, final = 0.437607 1.12347e-09 Force max component initial, final = 0.398678 4.59868e-10 Final line search alpha, max atom move = 1 4.59868e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.005 | 13.005 | 13.005 | 0.0 | 87.32 Neigh | 0.77813 | 0.77813 | 0.77813 | 0.0 | 5.22 Comm | 0.35225 | 0.35225 | 0.35225 | 0.0 | 2.37 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.01 Other | | 0.7562 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508441 -197.95027 -197.95027 -27.45714 67.009393 -27.733488 -121.64732 -197.95027 0 508500 -197.95143 -197.95143 -0.13089844 6.8262062 -5.557344 -1.6615576 -197.95143 0 508600 -197.95154 -197.95154 1.0903631 -1.0204564 3.8337569 0.45778887 -197.95154 0 508700 -197.95157 -197.95157 0.71894644 0.90701066 -0.036985096 1.2868138 -197.95157 0 508800 -197.95157 -197.95157 0.6205734 0.98276735 0.41538021 0.46357264 -197.95157 0 508900 -197.95158 -197.95158 -0.016353819 0.01347221 -0.065542379 0.0030087135 -197.95158 0 509000 -197.95158 -197.95158 -0.0020098531 -0.026729014 0.022326984 -0.001627529 -197.95158 0 509100 -197.95158 -197.95158 -0.012108358 -0.0062025853 -0.022147595 -0.007974894 -197.95158 0 509200 -197.95158 -197.95158 0.0043177102 0.048258807 -0.04530088 0.0099952033 -197.95158 0 509300 -197.95158 -197.95158 0.00010179698 -0.0010480887 -0.00015703864 0.0015105183 -197.95158 0 509390 -197.95158 -197.95158 -4.9151608e-07 -4.1924941e-06 -5.2353621e-07 3.2414821e-06 -197.95158 0 Loop time of 16.5044 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.950274099 -197.95157521 -197.95157521 Force two-norm initial, final = 0.461434 3.42945e-08 Force max component initial, final = 0.390809 1.34619e-08 Final line search alpha, max atom move = 1 1.34619e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.546 | 14.546 | 14.546 | 0.0 | 88.13 Neigh | 0.81313 | 0.81313 | 0.81313 | 0.0 | 4.93 Comm | 0.38028 | 0.38028 | 0.38028 | 0.0 | 2.30 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.01 Other | | 0.7627 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 197 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509390 -198.002 -198.002 -37.435853 51.718793 -20.880761 -143.14559 -198.002 0 509400 -198.00309 -198.00309 57.163672 94.454579 8.3958471 68.640591 -198.00309 0 509500 -198.00367 -198.00367 -2.5522137 -9.4530765 -5.1024504 6.8988858 -198.00367 0 509600 -198.00368 -198.00368 -0.5293586 -0.65431144 -1.6185874 0.68482307 -198.00368 0 509700 -198.00368 -198.00368 0.21415305 -0.11965205 0.25224672 0.50986449 -198.00368 0 509800 -198.00368 -198.00368 -9.9988278e-05 0.0087844213 0.0020610168 -0.011145403 -198.00368 0 509900 -198.00368 -198.00368 -0.00022268143 0.001717081 -0.0003308295 -0.0020542958 -198.00368 0 509926 -198.00368 -198.00368 -0.00028655055 -0.00039258781 0.00016702628 -0.00063409011 -198.00368 0 Loop time of 9.38031 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.001998336 -198.003681449 -198.003681449 Force two-norm initial, final = 0.500201 4.96083e-06 Force max component initial, final = 0.459768 2.0369e-06 Final line search alpha, max atom move = 1 2.0369e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1933 | 8.1933 | 8.1933 | 0.0 | 87.35 Neigh | 0.55102 | 0.55102 | 0.55102 | 0.0 | 5.87 Comm | 0.16561 | 0.16561 | 0.16561 | 0.0 | 1.77 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01 Other | | 0.4691 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23233 ave 23233 max 23233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23233 Ave neighs/atom = 200.284 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 : 509926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509926 -198.05326 -198.05326 -21.775822 71.023916 -19.480146 -116.87124 -198.05326 0 510000 -198.05453 -198.05453 -3.622335 5.8562712 -1.9722731 -14.751003 -198.05453 0 510100 -198.05464 -198.05464 -5.7442259 -5.7253116 -3.9189953 -7.5883707 -198.05464 0 510200 -198.05467 -198.05467 1.0666193 1.5504273 1.5087047 0.14072593 -198.05467 0 510300 -198.05468 -198.05468 -0.21481474 -0.18542745 -0.40350254 -0.055514212 -198.05468 0 510400 -198.05468 -198.05468 0.64765392 0.50480251 0.55077448 0.88738478 -198.05468 0 510500 -198.05468 -198.05468 0.11240564 0.17759569 0.11284494 0.046776295 -198.05468 0 510600 -198.05468 -198.05468 0.075822405 -0.025102356 0.095771401 0.15679817 -198.05468 0 510700 -198.05468 -198.05468 0.0002845219 0.07874851 0.013000061 -0.090895005 -198.05468 0 510800 -198.05468 -198.05468 0.0002383962 0.0029424405 -0.00086047866 -0.0013667732 -198.05468 0 510900 -198.05468 -198.05468 3.151565e-06 -6.1896907e-06 2.1717719e-06 1.3472614e-05 -198.05468 0 511000 -198.05468 -198.05468 -9.715203e-07 7.5394525e-07 1.3682551e-07 -3.8053317e-06 -198.05468 0 511100 -198.05468 -198.05468 1.0214699e-08 -3.4215113e-09 2.0992733e-08 1.3072874e-08 -198.05468 0 511200 -198.05468 -198.05468 9.6972869e-11 -4.4611027e-10 1.7637924e-09 -1.0267635e-09 -198.05468 0 511300 -198.05468 -198.05468 -7.2737062e-10 -1.989376e-09 5.3005253e-10 -7.2278834e-10 -198.05468 0 511308 -198.05468 -198.05468 9.4405538e-11 1.2836621e-10 4.3436794e-11 1.1141361e-10 -198.05468 0 Loop time of 24.8446 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053256014 -198.054679785 -198.054679785 Force two-norm initial, final = 0.450313 9.69272e-13 Force max component initial, final = 0.375261 4.11945e-13 Final line search alpha, max atom move = 1 4.11945e-13 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.764 | 20.764 | 20.764 | 0.0 | 83.58 Neigh | 2.1746 | 2.1746 | 2.1746 | 0.0 | 8.75 Comm | 0.58895 | 0.58895 | 0.58895 | 0.0 | 2.37 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.023181 | 0.023181 | 0.023181 | 0.0 | 0.09 Other | | 1.293 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 428 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511308 -198.09972 -198.09972 -16.703125 69.170134 -15.462673 -103.81684 -198.09972 0 511400 -198.10072 -198.10072 -5.0779482 -3.578083 -4.9107291 -6.7450326 -198.10072 0 511500 -198.10076 -198.10076 0.9404831 1.2960339 1.238173 0.28724232 -198.10076 0 511600 -198.10077 -198.10077 0.43716494 0.48662259 0.36801428 0.45685795 -198.10077 0 511700 -198.10077 -198.10077 -0.06588254 -0.15291516 -0.016025454 -0.028707005 -198.10077 0 511800 -198.10077 -198.10077 -0.014999552 -0.0036059181 -0.02526055 -0.016132186 -198.10077 0 511900 -198.10077 -198.10077 -0.0026640187 -0.00077697301 -0.0046169013 -0.0025981818 -198.10077 0 511925 -198.10077 -198.10077 0.0036589323 0.0065075112 0.0010744672 0.0033948184 -198.10077 0 Loop time of 11.9913 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.099721712 -198.100772592 -198.100772592 Force two-norm initial, final = 0.409508 2.39944e-05 Force max component initial, final = 0.333268 2.08811e-05 Final line search alpha, max atom move = 1 2.08811e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.24 | 9.24 | 9.24 | 0.0 | 77.06 Neigh | 1.7086 | 1.7086 | 1.7086 | 0.0 | 14.25 Comm | 0.27236 | 0.27236 | 0.27236 | 0.0 | 2.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.01 Other | | 0.7687 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 362 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511925 -198.13695 -198.13695 -24.828904 46.238627 -15.96997 -104.75537 -198.13695 0 512000 -198.13777 -198.13777 0.12466466 4.2396498 -0.13430445 -3.7313513 -198.13777 0 512100 -198.13778 -198.13778 0.10675039 -0.17956663 0.17780088 0.32201691 -198.13778 0 512200 -198.13778 -198.13778 0.01056518 -0.0081132608 0.037477238 0.002331563 -198.13778 0 512300 -198.13778 -198.13778 0.0020046396 0.05862913 -0.023248054 -0.029367158 -198.13778 0 512400 -198.13778 -198.13778 1.0781903e-05 -2.2040463e-05 -0.00020288711 0.00025727328 -198.13778 0 512500 -198.13778 -198.13778 2.0617628e-06 1.4122426e-06 2.5118902e-07 4.5218568e-06 -198.13778 0 512600 -198.13778 -198.13778 8.3591379e-08 1.9303492e-07 -9.8467489e-09 6.7585966e-08 -198.13778 0 512700 -198.13778 -198.13778 1.8260019e-08 4.4034453e-08 -9.0570195e-09 1.9802624e-08 -198.13778 0 512800 -198.13778 -198.13778 1.4903777e-09 9.5950341e-10 1.2895603e-09 2.2220694e-09 -198.13778 0 512900 -198.13778 -198.13778 2.350794e-10 -5.6029287e-10 1.94864e-09 -6.8310898e-10 -198.13778 0 513000 -198.13778 -198.13778 1.0157061e-09 1.3577231e-09 1.3648134e-09 3.2458181e-10 -198.13778 0 513042 -198.13778 -198.13778 3.5556052e-10 1.0215952e-09 -5.547706e-10 5.9985692e-10 -198.13778 0 Loop time of 18.7317 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136951016 -198.137784377 -198.137784377 Force two-norm initial, final = 0.375597 4.27326e-12 Force max component initial, final = 0.336241 3.27776e-12 Final line search alpha, max atom move = 1 3.27776e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.07 | 17.07 | 17.07 | 0.0 | 91.13 Neigh | 0.23128 | 0.23128 | 0.23128 | 0.0 | 1.23 Comm | 0.29886 | 0.29886 | 0.29886 | 0.0 | 1.60 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.01 Other | | 1.129 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 513042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513042 -198.16118 -198.16118 -19.122711 29.971635 -11.836355 -75.503412 -198.16118 0 513100 -198.16155 -198.16155 1.2864116 -0.29137617 3.0637513 1.0868596 -198.16155 0 513200 -198.16159 -198.16159 4.3222132 7.1086531 0.31839243 5.5395941 -198.16159 0 513300 -198.1616 -198.1616 0.051457882 0.11894139 -0.026167832 0.061600091 -198.1616 0 513400 -198.1616 -198.1616 0.0096758098 0.026089624 0.0085113506 -0.0055735451 -198.1616 0 513500 -198.1616 -198.1616 -0.0013325867 -0.0059536414 0.011547363 -0.0095914814 -198.1616 0 513564 -198.1616 -198.1616 -0.00018180209 -3.9105038e-05 -0.00047361086 -3.2690362e-05 -198.1616 0 Loop time of 9.21433 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161175034 -198.161598383 -198.161598383 Force two-norm initial, final = 0.266342 1.80637e-06 Force max component initial, final = 0.24231 1.51986e-06 Final line search alpha, max atom move = 1 1.51986e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9668 | 7.9668 | 7.9668 | 0.0 | 86.46 Neigh | 0.65086 | 0.65086 | 0.65086 | 0.0 | 7.06 Comm | 0.21454 | 0.21454 | 0.21454 | 0.0 | 2.33 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.01 Other | | 0.381 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 128 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513564 -198.1695 -198.1695 -3.3187157 14.286289 -4.7894252 -19.453011 -198.1695 0 513600 -198.16954 -198.16954 -1.5296818 -1.4254824 -1.1550183 -2.0085449 -198.16954 0 513700 -198.16955 -198.16955 0.12723514 0.11210505 0.18782588 0.081774486 -198.16955 0 513800 -198.16955 -198.16955 0.011040944 0.017175924 0.00067477971 0.015272129 -198.16955 0 513900 -198.16955 -198.16955 0.00053444691 7.3503178e-06 0.0004345965 0.0011613939 -198.16955 0 514000 -198.16955 -198.16955 -6.4971753e-06 3.8878526e-06 -1.7369584e-05 -6.0097943e-06 -198.16955 0 514018 -198.16955 -198.16955 -3.3519734e-06 -3.826258e-06 -3.7723542e-06 -2.457308e-06 -198.16955 0 Loop time of 7.58237 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169500695 -198.169547678 -198.169547678 Force two-norm initial, final = 0.08029 1.8987e-08 Force max component initial, final = 0.0624221 1.22768e-08 Final line search alpha, max atom move = 1 1.22768e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9462 | 6.9462 | 6.9462 | 0.0 | 91.61 Neigh | 0.11441 | 0.11441 | 0.11441 | 0.0 | 1.51 Comm | 0.17995 | 0.17995 | 0.17995 | 0.0 | 2.37 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.3407 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 514018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514018 -198.16069 -198.16069 9.9261114 0.67413249 4.1993229 24.904879 -198.16069 0 514100 -198.16076 -198.16076 0.098336462 -0.016917318 -0.80650244 1.1184291 -198.16076 0 514200 -198.16076 -198.16076 0.080078504 -0.37406129 0.36421837 0.25007842 -198.16076 0 514300 -198.16076 -198.16076 0.03789506 0.078236746 0.084055474 -0.048607041 -198.16076 0 514400 -198.16076 -198.16076 0.0066209657 -0.02027065 0.022811827 0.01732172 -198.16076 0 514500 -198.16076 -198.16076 0.0014714321 0.009580487 0.0046953448 -0.0098615355 -198.16076 0 514600 -198.16076 -198.16076 -0.00022415608 0.0034857479 -0.0047260083 0.00056779209 -198.16076 0 514700 -198.16076 -198.16076 -2.2149745e-05 -0.00046828534 -0.00025385 0.0006556861 -198.16076 0 514724 -198.16076 -198.16076 1.053191e-07 -3.9126366e-06 4.2771634e-06 -4.85694e-08 -198.16076 0 Loop time of 11.6482 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.160693213 -198.160762752 -198.160762752 Force two-norm initial, final = 0.0827931 2.05817e-07 Force max component initial, final = 0.0799146 4.85672e-08 Final line search alpha, max atom move = 0.5 2.42836e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 90.54 Neigh | 0.11978 | 0.11978 | 0.11978 | 0.0 | 1.03 Comm | 0.18023 | 0.18023 | 0.18023 | 0.0 | 1.55 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.19 Other | | 0.7797 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 514724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514724 -198.13576 -198.13576 16.886835 -20.582034 9.5087057 61.733835 -198.13576 0 514800 -198.13609 -198.13609 -0.36974633 -0.41870383 -0.23221575 -0.45831941 -198.13609 0 514900 -198.1361 -198.1361 -0.19221532 0.27479908 -0.64079284 -0.21065221 -198.1361 0 515000 -198.1361 -198.1361 0.16938945 0.014518584 0.32119469 0.17245509 -198.1361 0 515100 -198.1361 -198.1361 -0.38008064 -0.58830234 -0.32372273 -0.22821686 -198.1361 0 515200 -198.1361 -198.1361 -0.00016722671 -0.0037940267 0.0021406511 0.0011516955 -198.1361 0 515282 -198.1361 -198.1361 -8.0252454e-05 -0.00043929627 -0.00019349261 0.00039203152 -198.1361 0 Loop time of 9.40827 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135756364 -198.136099727 -198.136099727 Force two-norm initial, final = 0.214786 1.99128e-06 Force max component initial, final = 0.198103 1.41002e-06 Final line search alpha, max atom move = 1 1.41002e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3701 | 8.3701 | 8.3701 | 0.0 | 88.97 Neigh | 0.33796 | 0.33796 | 0.33796 | 0.0 | 3.59 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 1.16 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.01 Other | | 0.5896 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 515282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515282 -198.09697 -198.09697 17.126337 -47.027714 10.752412 87.654312 -198.09697 0 515300 -198.09758 -198.09758 -4.0189077 -6.1804694 -2.0368838 -3.8393699 -198.09758 0 515400 -198.09771 -198.09771 0.064237667 0.10939883 3.0281066 -2.9447924 -198.09771 0 515500 -198.09771 -198.09771 0.19903541 0.18376067 0.039906782 0.37343878 -198.09771 0 515600 -198.09771 -198.09771 -0.10845384 -0.12363117 -0.093432715 -0.10829762 -198.09771 0 515700 -198.09771 -198.09771 -0.00037762219 0.00052088792 0.0016703466 -0.0033241011 -198.09771 0 515800 -198.09771 -198.09771 -2.4508799e-06 -2.4802697e-06 -2.6385136e-06 -2.2338565e-06 -198.09771 0 515900 -198.09771 -198.09771 4.0913903e-09 3.5771419e-10 3.0494099e-09 8.8670469e-09 -198.09771 0 515927 -198.09771 -198.09771 1.4243256e-09 7.0472282e-11 1.7566729e-09 2.4458317e-09 -198.09771 0 Loop time of 11.2935 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.096972921 -198.097711135 -198.097711135 Force two-norm initial, final = 0.326689 1.26801e-11 Force max component initial, final = 0.281312 7.84839e-12 Final line search alpha, max atom move = 1 7.84839e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6125 | 9.6125 | 9.6125 | 0.0 | 85.12 Neigh | 0.68047 | 0.68047 | 0.68047 | 0.0 | 6.03 Comm | 0.22185 | 0.22185 | 0.22185 | 0.0 | 1.96 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.01 Other | | 0.7771 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 122 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515927 -198.04793 -198.04793 12.981656 -70.045617 3.871472 105.11911 -198.04793 0 516000 -198.0491 -198.0491 4.4313172 1.0788314 3.7281578 8.4869624 -198.0491 0 516100 -198.04914 -198.04914 -1.8844821 -2.5239594 -3.43646 0.30697312 -198.04914 0 516200 -198.04915 -198.04915 1.8736174 1.1019846 0.5345255 3.984342 -198.04915 0 516300 -198.04916 -198.04916 -0.076440457 -0.063187046 -0.18637607 0.020241745 -198.04916 0 516400 -198.04916 -198.04916 0.13304922 0.0666839 0.26357787 0.068885892 -198.04916 0 516500 -198.04916 -198.04916 -0.011848365 0.039472515 0.15367654 -0.22869415 -198.04916 0 516600 -198.04916 -198.04916 -0.013909226 -0.0092242454 -0.055384437 0.022881004 -198.04916 0 516700 -198.04916 -198.04916 0.002730482 -0.010104521 -0.0033832192 0.021679187 -198.04916 0 516800 -198.04916 -198.04916 0.0045146165 0.0076073025 0.0042950247 0.0016415222 -198.04916 0 516900 -198.04916 -198.04916 0.00076347106 0.0022703472 0.001570149 -0.001550083 -198.04916 0 517000 -198.04916 -198.04916 0.00012970249 9.3790135e-05 0.00019220158 0.00010311575 -198.04916 0 517100 -198.04916 -198.04916 -3.8796285e-08 -1.2665275e-07 3.1536679e-08 -2.1272785e-08 -198.04916 0 517200 -198.04916 -198.04916 3.2978375e-09 7.8169309e-09 -3.4406051e-09 5.5171868e-09 -198.04916 0 517258 -198.04916 -198.04916 -1.1793245e-09 5.8603901e-09 -3.6358223e-09 -5.7625413e-09 -198.04916 0 Loop time of 23.4294 on 1 procs for 1331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.047933484 -198.049159001 -198.049159001 Force two-norm initial, final = 0.412382 2.95393e-11 Force max component initial, final = 0.3374 1.88188e-11 Final line search alpha, max atom move = 1 1.88188e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.9 | 19.9 | 19.9 | 0.0 | 84.93 Neigh | 1.7525 | 1.7525 | 1.7525 | 0.0 | 7.48 Comm | 0.58692 | 0.58692 | 0.58692 | 0.0 | 2.51 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.09 Modify | 0.0027478 | 0.0027478 | 0.0027478 | 0.0 | 0.01 Other | | 1.167 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 325 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517258 -197.99388 -197.99388 27.487701 -73.339559 28.126064 127.6766 -197.99388 0 517300 -197.99526 -197.99526 1.3220202 -1.3099569 2.1140987 3.1619187 -197.99526 0 517400 -197.99535 -197.99535 0.074084292 1.5747929 0.68153463 -2.0340747 -197.99535 0 517500 -197.99535 -197.99535 0.01373811 -0.052020925 0.16513735 -0.071902092 -197.99535 0 517600 -197.99535 -197.99535 0.023453751 0.0050434068 0.036232025 0.029085822 -197.99535 0 517700 -197.99535 -197.99535 -1.2697658e-06 1.016542e-05 1.4028225e-05 -2.8002942e-05 -197.99535 0 517707 -197.99535 -197.99535 3.216389e-05 3.8971753e-05 3.0751111e-05 2.6768805e-05 -197.99535 0 Loop time of 8.00382 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.993876492 -197.995348706 -197.995348706 Force two-norm initial, final = 0.488784 3.69044e-07 Force max component initial, final = 0.40987 1.25172e-07 Final line search alpha, max atom move = 1 1.25172e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9219 | 6.9219 | 6.9219 | 0.0 | 86.48 Neigh | 0.6436 | 0.6436 | 0.6436 | 0.0 | 8.04 Comm | 0.17009 | 0.17009 | 0.17009 | 0.0 | 2.13 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.2671 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 517707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517707 -197.93894 -197.93894 18.928614 -75.708184 11.825642 120.66838 -197.93894 0 517800 -197.94031 -197.94031 3.3203492 4.1721086 4.199806 1.5891331 -197.94031 0 517900 -197.94033 -197.94033 0.76558399 3.0339049 0.21476412 -0.95191707 -197.94033 0 518000 -197.94033 -197.94033 -0.01579453 -0.11643277 0.082165186 -0.013116007 -197.94033 0 518100 -197.94033 -197.94033 0.010422333 0.0047749685 0.0061503004 0.020341731 -197.94033 0 518200 -197.94033 -197.94033 0.00069573872 0.0038079517 0.00033179842 -0.002052534 -197.94033 0 518300 -197.94033 -197.94033 -3.250996e-06 -0.00013440044 4.7911944e-05 7.6735504e-05 -197.94033 0 518400 -197.94033 -197.94033 -3.7583379e-05 -3.110333e-05 7.0435276e-05 -0.00015208208 -197.94033 0 518500 -197.94033 -197.94033 9.9695926e-07 8.0397071e-07 2.1120619e-08 2.1657865e-06 -197.94033 0 518600 -197.94033 -197.94033 2.9903852e-07 9.9344635e-07 4.477176e-07 -5.4404837e-07 -197.94033 0 518700 -197.94033 -197.94033 1.0428581e-07 5.7526635e-08 -1.156516e-07 3.709824e-07 -197.94033 0 518721 -197.94033 -197.94033 -2.0522195e-07 3.875324e-07 -2.6460394e-07 -7.3859431e-07 -197.94033 0 Loop time of 17.1153 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.938938752 -197.94033237 -197.94033237 Force two-norm initial, final = 0.467061 2.82669e-09 Force max component initial, final = 0.387443 2.37104e-09 Final line search alpha, max atom move = 1 2.37104e-09 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 88.29 Neigh | 0.47488 | 0.47488 | 0.47488 | 0.0 | 2.77 Comm | 0.51041 | 0.51041 | 0.51041 | 0.0 | 2.98 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.01 Other | | 1.016 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 518721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518721 -197.88662 -197.88662 23.6954 -72.777276 15.958918 127.90456 -197.88662 0 518800 -197.88798 -197.88798 -2.6256639 0.78751927 3.1957554 -11.860266 -197.88798 0 518900 -197.88802 -197.88802 0.63112197 1.4069025 -0.16256865 0.64903207 -197.88802 0 519000 -197.88802 -197.88802 -0.03338122 -0.18194942 -0.1874652 0.26927095 -197.88802 0 519100 -197.88802 -197.88802 -0.33927383 -0.44034039 -0.41780611 -0.159675 -197.88802 0 519200 -197.88802 -197.88802 0.095032599 -0.012111793 0.17525059 0.121959 -197.88802 0 519300 -197.88802 -197.88802 0.012703773 0.001785959 0.046739962 -0.010414603 -197.88802 0 519400 -197.88802 -197.88802 0.013364495 0.00082891787 0.019230197 0.020034371 -197.88802 0 519500 -197.88802 -197.88802 -7.6902948e-06 0.00018366499 -0.00022193779 1.5201919e-05 -197.88802 0 519600 -197.88802 -197.88802 -1.4763666e-05 -7.9626712e-06 -2.9903989e-05 -6.4243383e-06 -197.88802 0 519700 -197.88802 -197.88802 1.0884592e-08 -1.0142972e-10 3.951118e-08 -6.7559727e-09 -197.88802 0 519739 -197.88802 -197.88802 -7.7309297e-09 6.2170201e-11 -3.0378472e-08 7.1235128e-09 -197.88802 0 Loop time of 17.2691 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.886620488 -197.888022036 -197.888022036 Force two-norm initial, final = 0.482805 1.01855e-10 Force max component initial, final = 0.410733 9.75597e-11 Final line search alpha, max atom move = 1 9.75597e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 90.05 Neigh | 0.63414 | 0.63414 | 0.63414 | 0.0 | 3.67 Comm | 0.2599 | 0.2599 | 0.2599 | 0.0 | 1.50 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 0.01 Other | | 0.8215 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519739 -197.83998 -197.83998 36.297638 -51.6985 16.783612 143.8078 -197.83998 0 519800 -197.8414 -197.8414 6.5079645 2.3597068 8.668019 8.4961677 -197.8414 0 519900 -197.84148 -197.84148 1.1974647 1.618873 1.2879628 0.68555825 -197.84148 0 520000 -197.84149 -197.84149 -0.23873052 -0.44517254 -0.60828794 0.33726893 -197.84149 0 520100 -197.84149 -197.84149 -0.47437641 -0.71471602 -0.68754971 -0.020863508 -197.84149 0 520200 -197.84149 -197.84149 -0.12124396 -0.13623951 -0.16390141 -0.06359094 -197.84149 0 520300 -197.84149 -197.84149 0.0079317345 -0.001193044 -0.0064713832 0.031459631 -197.84149 0 520400 -197.84149 -197.84149 0.00034497889 0.00036622413 0.00035718456 0.00031152799 -197.84149 0 520445 -197.84149 -197.84149 -6.306978e-08 -1.258229e-05 -1.4190481e-06 1.3812129e-05 -197.84149 0 Loop time of 12.9247 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.839981644 -197.841494849 -197.841494849 Force two-norm initial, final = 0.500088 3.08741e-07 Force max component initial, final = 0.46189 6.21595e-08 Final line search alpha, max atom move = 0.5 3.10797e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 82.91 Neigh | 1.1138 | 1.1138 | 1.1138 | 0.0 | 8.62 Comm | 0.32686 | 0.32686 | 0.32686 | 0.0 | 2.53 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.01 Other | | 0.7661 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 254 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520445 -197.80113 -197.80113 21.07085 -53.512797 12.069103 104.65624 -197.80113 0 520500 -197.8021 -197.8021 -7.7623287 3.1976275 -5.5319398 -20.952674 -197.8021 0 520600 -197.80217 -197.80217 -2.05416 -3.0306132 -4.0117092 0.87984251 -197.80217 0 520700 -197.80218 -197.80218 0.62923587 -0.10607137 0.29160505 1.7021739 -197.80218 0 520800 -197.80218 -197.80218 0.040120662 0.069183599 0.0073433633 0.043835022 -197.80218 0 520900 -197.80218 -197.80218 0.017833744 0.025983086 -0.0032561121 0.030774258 -197.80218 0 521000 -197.80218 -197.80218 0.00012482623 0.00016898271 -0.00054592355 0.00075141953 -197.80218 0 521100 -197.80218 -197.80218 -5.4081045e-05 -4.1705389e-05 -5.3974972e-05 -6.6562775e-05 -197.80218 0 521200 -197.80218 -197.80218 8.6025389e-07 8.9156566e-07 8.7631894e-07 8.1287708e-07 -197.80218 0 521300 -197.80218 -197.80218 -3.2959289e-08 -1.0710433e-08 -6.1050044e-08 -2.7117391e-08 -197.80218 0 521400 -197.80218 -197.80218 -1.360805e-08 -1.845288e-08 -8.4064807e-09 -1.3964789e-08 -197.80218 0 521443 -197.80218 -197.80218 1.0012884e-09 1.2353369e-09 -5.4227346e-10 2.3108016e-09 -197.80218 0 Loop time of 17.5164 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.801131198 -197.802177802 -197.802177802 Force two-norm initial, final = 0.385004 9.21315e-12 Force max component initial, final = 0.336243 7.42341e-12 Final line search alpha, max atom move = 1 7.42341e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.187 | 15.187 | 15.187 | 0.0 | 86.70 Neigh | 0.93442 | 0.93442 | 0.93442 | 0.0 | 5.33 Comm | 0.37182 | 0.37182 | 0.37182 | 0.0 | 2.12 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0020344 | 0.0020344 | 0.0020344 | 0.0 | 0.01 Other | | 1.021 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 213 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521443 -197.77157 -197.77157 13.673421 -40.833353 7.640567 74.213049 -197.77157 0 521500 -197.77202 -197.77202 0.11102653 0.62113751 0.23845872 -0.52651665 -197.77202 0 521600 -197.77203 -197.77203 0.27821033 0.75393459 0.63292141 -0.55222502 -197.77203 0 521700 -197.77203 -197.77203 -0.020980231 -0.026492111 -0.032640252 -0.0038083301 -197.77203 0 521800 -197.77203 -197.77203 -0.00056900183 -0.00080926452 -7.646833e-05 -0.00082127264 -197.77203 0 521900 -197.77203 -197.77203 2.8115373e-05 2.0981391e-05 2.1863036e-05 4.1501693e-05 -197.77203 0 522000 -197.77203 -197.77203 2.6520531e-07 -1.4797658e-06 1.7554296e-06 5.1995209e-07 -197.77203 0 522100 -197.77203 -197.77203 -1.2800299e-07 -9.2187809e-08 -1.8154964e-07 -1.1027152e-07 -197.77203 0 522200 -197.77203 -197.77203 2.3334025e-09 -4.1218835e-09 3.5961571e-09 7.525934e-09 -197.77203 0 522300 -197.77203 -197.77203 2.6820418e-09 6.1776815e-09 5.4802665e-09 -3.6118226e-09 -197.77203 0 522350 -197.77203 -197.77203 -4.8674801e-10 -7.6577643e-10 5.8007473e-10 -1.2745423e-09 -197.77203 0 Loop time of 15.4233 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77157113 -197.772034583 -197.772034583 Force two-norm initial, final = 0.277693 5.39363e-12 Force max component initial, final = 0.238488 4.09549e-12 Final line search alpha, max atom move = 1 4.09549e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.742 | 13.742 | 13.742 | 0.0 | 89.10 Neigh | 0.39569 | 0.39569 | 0.39569 | 0.0 | 2.57 Comm | 0.43622 | 0.43622 | 0.43622 | 0.0 | 2.83 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.01 Other | | 0.8475 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522350 -197.75229 -197.75229 8.6351956 -39.221238 11.367693 53.759132 -197.75229 0 522400 -197.7525 -197.7525 1.4967308 -1.7218442 2.3116596 3.9003771 -197.7525 0 522500 -197.75251 -197.75251 -0.36352458 -0.80434542 -0.38365042 0.097422087 -197.75251 0 522600 -197.75251 -197.75251 -0.20211028 -0.39701744 -0.24693931 0.037625928 -197.75251 0 522700 -197.75251 -197.75251 -0.0063832543 0.013070846 -0.023915914 -0.0083046942 -197.75251 0 522800 -197.75251 -197.75251 -0.00051683705 -0.00036089801 -0.00062961415 -0.00055999899 -197.75251 0 522900 -197.75251 -197.75251 -2.5870535e-06 -0.00015780777 -8.4551059e-05 0.00023459767 -197.75251 0 523000 -197.75251 -197.75251 -5.2359731e-05 -0.00095567981 6.8833295e-05 0.00072976732 -197.75251 0 523100 -197.75251 -197.75251 -8.9064865e-08 5.2961284e-07 1.18984e-06 -1.9866475e-06 -197.75251 0 523165 -197.75251 -197.75251 -2.353607e-07 -1.5149237e-06 1.6291379e-07 6.4592784e-07 -197.75251 0 Loop time of 13.4417 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.752289792 -197.752514221 -197.752514221 Force two-norm initial, final = 0.219418 5.41631e-09 Force max component initial, final = 0.172776 4.86981e-09 Final line search alpha, max atom move = 1 4.86981e-09 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.325 | 12.325 | 12.325 | 0.0 | 91.69 Neigh | 0.18578 | 0.18578 | 0.18578 | 0.0 | 1.38 Comm | 0.24711 | 0.24711 | 0.24711 | 0.0 | 1.84 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.01 Other | | 0.682 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 523165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523165 -197.74459 -197.74459 15.061196 4.4064745 10.447507 30.329605 -197.74459 0 523200 -197.74465 -197.74465 5.7200078 3.4849163 7.4396501 6.2354571 -197.74465 0 523300 -197.74466 -197.74466 -0.052684317 -0.22426464 -0.8518967 0.91810839 -197.74466 0 523400 -197.74466 -197.74466 -0.01186819 -0.066709184 -0.2005572 0.23166181 -197.74466 0 523500 -197.74466 -197.74466 0.025334187 0.022770536 0.02649706 0.026734963 -197.74466 0 523600 -197.74466 -197.74466 -0.00039969414 -0.00037892565 -0.0015289163 0.00070875957 -197.74466 0 523700 -197.74466 -197.74466 -3.9768819e-05 -3.4047818e-05 -0.00018923584 0.0001039772 -197.74466 0 523759 -197.74466 -197.74466 2.6987317e-05 -6.687883e-05 -1.2098531e-05 0.00015993931 -197.74466 0 Loop time of 9.91075 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744586525 -197.744661232 -197.744661232 Force two-norm initial, final = 0.105662 6.44572e-07 Force max component initial, final = 0.0974828 5.14082e-07 Final line search alpha, max atom move = 1 5.14082e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0384 | 9.0384 | 9.0384 | 0.0 | 91.20 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 1.12 Comm | 0.094245 | 0.094245 | 0.094245 | 0.0 | 0.95 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.6656 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 523759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523759 -197.74747 -197.74747 7.3472619 5.8891001 -0.8315153 16.984201 -197.74747 0 523800 -197.74748 -197.74748 0.092626646 0.54957798 -0.16076169 -0.11093635 -197.74748 0 523900 -197.74749 -197.74749 -0.081908362 -0.059796652 -0.22445637 0.038527938 -197.74749 0 524000 -197.74749 -197.74749 0.074619367 0.29912167 0.10146898 -0.17673254 -197.74749 0 524100 -197.74749 -197.74749 0.0020061776 -0.036663977 0.0054628355 0.037219674 -197.74749 0 524200 -197.74749 -197.74749 0.032731291 -0.020544177 0.042017345 0.076720704 -197.74749 0 524300 -197.74749 -197.74749 -0.0025619746 -0.036641121 -0.00042267714 0.029377875 -197.74749 0 524400 -197.74749 -197.74749 -0.017908178 -0.025992363 -0.015768837 -0.011963334 -197.74749 0 524500 -197.74749 -197.74749 -0.01060385 -0.01658624 -0.0059973147 -0.0092279966 -197.74749 0 524600 -197.74749 -197.74749 -0.0016122857 -0.015479023 -0.0043311705 0.014973336 -197.74749 0 524700 -197.74749 -197.74749 -3.7745313e-06 -2.0334023e-05 -5.7301248e-06 1.4740554e-05 -197.74749 0 524800 -197.74749 -197.74749 2.3817054e-06 -1.6038191e-07 6.4744288e-08 7.2407538e-06 -197.74749 0 524900 -197.74749 -197.74749 -8.7530148e-09 -2.8757037e-08 1.2018389e-08 -9.5203966e-09 -197.74749 0 525000 -197.74749 -197.74749 -8.4056501e-09 1.3938672e-08 -2.3173774e-08 -1.5981848e-08 -197.74749 0 525057 -197.74749 -197.74749 -3.0358171e-10 2.0055552e-10 -1.0380953e-09 -7.3205396e-11 -197.74749 0 Loop time of 21.2548 on 1 procs for 1298 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.747473417 -197.747487417 -197.747487417 Force two-norm initial, final = 0.0580388 6.29144e-12 Force max component initial, final = 0.0545946 3.3371e-12 Final line search alpha, max atom move = 1 3.3371e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.644 | 19.644 | 19.644 | 0.0 | 92.42 Neigh | 0.058909 | 0.058909 | 0.058909 | 0.0 | 0.28 Comm | 0.36127 | 0.36127 | 0.36127 | 0.0 | 1.70 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0026298 | 0.0026298 | 0.0026298 | 0.0 | 0.01 Other | | 1.188 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525057 -197.76121 -197.76121 -9.6491167 9.0805658 -5.2266217 -32.801294 -197.76121 0 525100 -197.76129 -197.76129 1.8374758 0.92603292 3.8888862 0.69750832 -197.76129 0 525200 -197.7613 -197.7613 -0.042922595 -0.078718463 -0.047228484 -0.002820837 -197.7613 0 525300 -197.7613 -197.7613 -0.0017153703 0.040655138 -0.04443651 -0.0013647391 -197.7613 0 525400 -197.7613 -197.7613 0.019155933 0.014043158 0.0091980816 0.034226558 -197.7613 0 525500 -197.7613 -197.7613 0.00070373859 0.012683437 -0.017112908 0.0065406866 -197.7613 0 525594 -197.7613 -197.7613 0.00024878746 0.0012756211 -0.0014343833 0.00090512467 -197.7613 0 Loop time of 8.96689 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.761209914 -197.761299779 -197.761299779 Force two-norm initial, final = 0.112702 7.1184e-06 Force max component initial, final = 0.105442 4.61072e-06 Final line search alpha, max atom move = 1 4.61072e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1357 | 8.1357 | 8.1357 | 0.0 | 90.73 Neigh | 0.10788 | 0.10788 | 0.10788 | 0.0 | 1.20 Comm | 0.12735 | 0.12735 | 0.12735 | 0.0 | 1.42 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.5947 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 525594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525594 -197.78547 -197.78547 0.68198152 42.827506 -6.552257 -34.229305 -197.78547 0 525600 -197.78563 -197.78563 -0.55094026 -4.9229322 -1.2561443 4.5262557 -197.78563 0 525700 -197.7857 -197.7857 -0.18728825 0.025808078 0.46382453 -1.0514974 -197.7857 0 525800 -197.7857 -197.7857 0.19091588 0.093314164 -0.031901149 0.51133461 -197.7857 0 525900 -197.7857 -197.7857 0.053398932 0.026990075 0.088914326 0.044292396 -197.7857 0 526000 -197.7857 -197.7857 0.0040298936 0.0056409153 0.0013799229 0.0050688427 -197.7857 0 526100 -197.7857 -197.7857 0.0006550717 0.00034711839 0.00044146719 0.0011766295 -197.7857 0 526200 -197.7857 -197.7857 1.6101398e-05 1.4286807e-05 1.6619216e-05 1.7398172e-05 -197.7857 0 526300 -197.7857 -197.7857 8.6262232e-07 1.4148523e-06 8.0203948e-08 1.0928107e-06 -197.7857 0 526400 -197.7857 -197.7857 7.7625556e-10 2.8271673e-09 8.1074611e-10 -1.3091468e-09 -197.7857 0 526457 -197.7857 -197.7857 -3.6466191e-10 -8.0413766e-10 1.6147397e-12 -2.9146282e-10 -197.7857 0 Loop time of 14.2848 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.785471646 -197.78570011 -197.78570011 Force two-norm initial, final = 0.180951 6.51644e-12 Force max component initial, final = 0.137663 2.58439e-12 Final line search alpha, max atom move = 1 2.58439e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 91.32 Neigh | 0.1529 | 0.1529 | 0.1529 | 0.0 | 1.07 Comm | 0.19785 | 0.19785 | 0.19785 | 0.0 | 1.39 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.16 Other | | 0.8668 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 526457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526457 -197.81871 -197.81871 -15.147874 43.215581 -9.2443835 -79.414821 -197.81871 0 526500 -197.81919 -197.81919 -6.8185837 -6.9754252 -3.7747547 -9.7055713 -197.81919 0 526600 -197.81924 -197.81924 0.95973641 0.7342731 1.0147305 1.1302056 -197.81924 0 526700 -197.81925 -197.81925 -0.27661372 -0.35647328 -0.24974301 -0.22362488 -197.81925 0 526800 -197.81925 -197.81925 -0.011339872 -0.0016459451 0.13568444 -0.16805811 -197.81925 0 526900 -197.81925 -197.81925 5.6049641e-05 0.0013055056 0.0003694149 -0.0015067716 -197.81925 0 527000 -197.81925 -197.81925 0.000779016 0.00073086207 0.00058619309 0.0010199928 -197.81925 0 527100 -197.81925 -197.81925 4.8937552e-08 1.0462992e-05 -6.3079811e-06 -4.0081985e-06 -197.81925 0 527200 -197.81925 -197.81925 -3.2627807e-08 -2.696914e-08 -2.8281443e-08 -4.263284e-08 -197.81925 0 527300 -197.81925 -197.81925 5.5061452e-09 5.6437464e-09 5.1643563e-09 5.7103329e-09 -197.81925 0 527387 -197.81925 -197.81925 -9.3257477e-11 -1.8062928e-10 7.4590536e-11 -1.7373369e-10 -197.81925 0 Loop time of 16.2852 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.818705774 -197.819246218 -197.819246218 Force two-norm initial, final = 0.29665 1.26149e-12 Force max component initial, final = 0.255265 5.80445e-13 Final line search alpha, max atom move = 1 5.80445e-13 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 85.33 Neigh | 0.9536 | 0.9536 | 0.9536 | 0.0 | 5.86 Comm | 0.29385 | 0.29385 | 0.29385 | 0.0 | 1.80 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.01 Other | | 1.14 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 202 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527387 -197.85969 -197.85969 -24.227104 46.775565 -14.993743 -104.46313 -197.85969 0 527400 -197.8604 -197.8604 3.3148836 3.6567552 2.5564104 3.7314851 -197.8604 0 527500 -197.86059 -197.86059 -0.11744496 -1.4850165 -1.4252908 2.5579724 -197.86059 0 527600 -197.86059 -197.86059 0.54339922 0.43088953 0.88078426 0.31852386 -197.86059 0 527700 -197.86059 -197.86059 0.042860793 0.1098998 -0.32433761 0.34302019 -197.86059 0 527800 -197.86059 -197.86059 -0.0025871293 -0.002525838 -0.034327065 0.029091515 -197.86059 0 527900 -197.86059 -197.86059 0.00036032299 0.0014127876 0.00053427129 -0.00086608988 -197.86059 0 528000 -197.86059 -197.86059 -7.7122499e-06 -2.369215e-06 -8.0147777e-05 5.9380242e-05 -197.86059 0 528100 -197.86059 -197.86059 -6.3397805e-09 1.5520757e-07 8.9970162e-08 -2.6419707e-07 -197.86059 0 528200 -197.86059 -197.86059 6.8225977e-09 6.468676e-09 2.8974476e-09 1.1101669e-08 -197.86059 0 528300 -197.86059 -197.86059 -3.8694755e-10 6.984902e-10 -2.9577066e-09 1.0983737e-09 -197.86059 0 528362 -197.86059 -197.86059 5.9026257e-10 4.9174991e-09 -1.0630457e-09 -2.0836657e-09 -197.86059 0 Loop time of 16.3422 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.859685685 -197.86059237 -197.86059237 Force two-norm initial, final = 0.376711 1.76463e-11 Force max component initial, final = 0.335739 1.5799e-11 Final line search alpha, max atom move = 1 1.5799e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.742 | 14.742 | 14.742 | 0.0 | 90.21 Neigh | 0.31872 | 0.31872 | 0.31872 | 0.0 | 1.95 Comm | 0.27081 | 0.27081 | 0.27081 | 0.0 | 1.66 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.018279 | 0.018279 | 0.018279 | 0.0 | 0.11 Other | | 0.9924 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528362 -197.90718 -197.90718 -35.872624 50.087993 -16.947558 -140.75831 -197.90718 0 528400 -197.90845 -197.90845 2.7026078 23.958076 -16.335615 0.48536281 -197.90845 0 528500 -197.90857 -197.90857 2.5723746 1.810646 2.1764177 3.73006 -197.90857 0 528600 -197.90858 -197.90858 1.5159641 1.6438272 2.1016679 0.80239722 -197.90858 0 528700 -197.90858 -197.90858 0.69277748 0.81127936 0.88511424 0.38193883 -197.90858 0 528800 -197.90858 -197.90858 -0.025338901 -0.15284586 -0.18248785 0.25931701 -197.90858 0 528900 -197.90858 -197.90858 -6.0893023e-05 -0.00013176918 -0.00050923243 0.00045832253 -197.90858 0 528945 -197.90858 -197.90858 9.061815e-05 0.00037677784 0.00026633252 -0.00037125591 -197.90858 0 Loop time of 10.2964 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.907181152 -197.908578629 -197.908578629 Force two-norm initial, final = 0.489236 2.30751e-06 Force max component initial, final = 0.45231 1.21018e-06 Final line search alpha, max atom move = 1 1.21018e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8498 | 8.8498 | 8.8498 | 0.0 | 85.95 Neigh | 0.6692 | 0.6692 | 0.6692 | 0.0 | 6.50 Comm | 0.23527 | 0.23527 | 0.23527 | 0.0 | 2.28 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.21 Other | | 0.5204 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 152 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 : 528945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528945 -197.95919 -197.95919 -25.422298 62.025726 -15.91548 -122.37714 -197.95919 0 529000 -197.9606 -197.9606 -11.216064 -8.0964982 -9.4908502 -16.060843 -197.9606 0 529100 -197.96069 -197.96069 4.0799805 0.96033114 2.0359434 9.243667 -197.96069 0 529200 -197.96072 -197.96072 1.8595868 3.2498604 3.3341928 -1.0052928 -197.96072 0 529300 -197.96073 -197.96073 -0.77259027 -0.69115541 -1.5888811 -0.03773426 -197.96073 0 529400 -197.96074 -197.96074 -0.027902221 -0.049994308 0.057193995 -0.090906352 -197.96074 0 529500 -197.96074 -197.96074 0.018507515 0.02080572 0.019922391 0.014794433 -197.96074 0 529600 -197.96074 -197.96074 -0.0057658827 -0.0082384086 -0.00447268 -0.0045865594 -197.96074 0 529700 -197.96074 -197.96074 0.0002678894 0.00083149598 0.00073199296 -0.00075982074 -197.96074 0 529710 -197.96074 -197.96074 0.00030713815 0.00098833315 -0.00031300664 0.00024608795 -197.96074 0 Loop time of 14.8919 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 = -197.959185927 -197.960737827 -197.960737827 Force two-norm initial, final = 0.451006 3.52231e-06 Force max component initial, final = 0.393145 3.1734e-06 Final line search alpha, max atom move = 1 3.1734e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 77.48 Neigh | 2.2287 | 2.2287 | 2.2287 | 0.0 | 14.97 Comm | 0.4655 | 0.4655 | 0.4655 | 0.0 | 3.13 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.01 Other | | 0.658 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 464 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529710 -198.01301 -198.01301 -32.177137 60.25873 -23.741863 -133.04828 -198.01301 0 529800 -198.01459 -198.01459 -2.5020063 -2.9831701 -3.207944 -1.3149047 -198.01459 0 529900 -198.01465 -198.01465 -0.81000311 0.41417735 -2.0405389 -0.80364781 -198.01465 0 530000 -198.01466 -198.01466 0.13168158 0.08943897 -0.019212147 0.32481792 -198.01466 0 530100 -198.01466 -198.01466 0.20256503 0.077606715 0.27938387 0.2507045 -198.01466 0 530200 -198.01466 -198.01466 -0.10932601 -0.030082321 -0.063643291 -0.23425241 -198.01466 0 530300 -198.01466 -198.01466 0.0053615474 0.012543375 0.008806174 -0.0052649074 -198.01466 0 530400 -198.01466 -198.01466 8.3587323e-06 -4.3217894e-05 8.7720117e-05 -1.9426026e-05 -198.01466 0 530440 -198.01466 -198.01466 0.00060265594 0.00029534213 0.00020034606 0.0013122796 -198.01466 0 Loop time of 12.9112 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.013011884 -198.014660161 -198.014660161 Force two-norm initial, final = 0.482475 4.38101e-06 Force max component initial, final = 0.427308 4.21501e-06 Final line search alpha, max atom move = 1 4.21501e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 86.70 Neigh | 0.82736 | 0.82736 | 0.82736 | 0.0 | 6.41 Comm | 0.3311 | 0.3311 | 0.3311 | 0.0 | 2.56 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.01 Other | | 0.5566 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23237 ave 23237 max 23237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23237 Ave neighs/atom = 200.319 Neighbor list builds = 182 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530440 -198.06505 -198.06505 -19.182764 72.436279 -12.949079 -117.03549 -198.06505 0 530500 -198.06628 -198.06628 -5.379185 -4.0376917 -8.2551569 -3.8447063 -198.06628 0 530600 -198.06634 -198.06634 3.2773237 3.2515038 1.8461086 4.7343586 -198.06634 0 530700 -198.06635 -198.06635 0.011401434 -0.0077358363 -0.036013368 0.077953506 -198.06635 0 530800 -198.06635 -198.06635 -0.0049132609 -0.13890328 0.13530235 -0.011138853 -198.06635 0 530900 -198.06635 -198.06635 -0.017342841 -0.057654566 0.043244944 -0.0376189 -198.06635 0 531000 -198.06635 -198.06635 -0.00042813858 0.0020046 -0.0026935024 -0.00059551341 -198.06635 0 531043 -198.06635 -198.06635 6.7100253e-05 5.1930658e-05 5.6915301e-05 9.2454799e-05 -198.06635 0 Loop time of 10.8324 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.065048711 -198.066352926 -198.066352926 Force two-norm initial, final = 0.450654 5.78337e-07 Force max component initial, final = 0.375748 2.9689e-07 Final line search alpha, max atom move = 1 2.9689e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1202 | 9.1202 | 9.1202 | 0.0 | 84.19 Neigh | 0.92694 | 0.92694 | 0.92694 | 0.0 | 8.56 Comm | 0.23515 | 0.23515 | 0.23515 | 0.0 | 2.17 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.01 Other | | 0.5487 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 189 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531043 -198.11019 -198.11019 -28.221871 52.188691 -14.056941 -122.79736 -198.11019 0 531100 -198.11129 -198.11129 1.7016986 -3.7401494 -4.1125135 12.957759 -198.11129 0 531200 -198.11135 -198.11135 2.5478545 6.4289918 5.7975543 -4.5829827 -198.11135 0 531300 -198.11136 -198.11136 0.26829473 0.26369209 0.39583939 0.14535271 -198.11136 0 531400 -198.11136 -198.11136 -0.0082350166 -0.016483579 0.041368586 -0.049590057 -198.11136 0 531500 -198.11136 -198.11136 0.028010313 0.094492239 0.0050512975 -0.015512599 -198.11136 0 531600 -198.11136 -198.11136 0.066951681 0.12893268 0.083720907 -0.011798543 -198.11136 0 531700 -198.11136 -198.11136 0.06051873 -0.036557108 0.12158237 0.096530927 -198.11136 0 531800 -198.11136 -198.11136 0.0068774267 0.010592152 0.0044389283 0.0056011998 -198.11136 0 531900 -198.11136 -198.11136 4.8556487e-05 2.6430072e-05 5.1768373e-05 6.7471015e-05 -198.11136 0 532000 -198.11136 -198.11136 8.7750613e-08 -4.9957022e-08 1.9559701e-07 1.1761185e-07 -198.11136 0 532100 -198.11136 -198.11136 -5.1763887e-08 1.0891114e-07 -1.1835075e-07 -1.4585205e-07 -198.11136 0 532103 -198.11136 -198.11136 1.4585175e-09 1.0903802e-10 1.3985327e-08 -9.7188131e-09 -198.11136 0 Loop time of 18.6817 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.110188419 -198.111364605 -198.111364605 Force two-norm initial, final = 0.436337 8.07818e-11 Force max component initial, final = 0.394192 4.48904e-11 Final line search alpha, max atom move = 1 4.48904e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.01 | 16.01 | 16.01 | 0.0 | 85.70 Neigh | 1.2217 | 1.2217 | 1.2217 | 0.0 | 6.54 Comm | 0.5365 | 0.5365 | 0.5365 | 0.0 | 2.87 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 0.01 Other | | 0.9108 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 256 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532103 -198.14474 -198.14474 -14.446314 42.424431 -8.426299 -77.337073 -198.14474 0 532200 -198.14533 -198.14533 1.5112105 3.9497236 -1.9670675 2.5509754 -198.14533 0 532300 -198.14537 -198.14537 2.628507 3.7025774 1.5550222 2.6279214 -198.14537 0 532400 -198.14538 -198.14538 1.0674574 2.5076683 1.4119274 -0.71722345 -198.14538 0 532500 -198.14538 -198.14538 0.23762211 0.45951054 0.29356745 -0.040211667 -198.14538 0 532600 -198.14539 -198.14539 -0.009888846 -0.0026617527 -0.019481524 -0.0075232615 -198.14539 0 532700 -198.14539 -198.14539 -0.00040844844 -0.00074473479 -1.447374e-05 -0.00046613678 -198.14539 0 532800 -198.14539 -198.14539 -7.6345341e-05 0.00012605193 -0.00030781842 -4.7269528e-05 -198.14539 0 532900 -198.14539 -198.14539 0.00013557017 0.00015738029 0.00016001885 8.9311358e-05 -198.14539 0 533000 -198.14539 -198.14539 1.3878944e-05 1.6422548e-05 1.66896e-05 8.5246845e-06 -198.14539 0 533100 -198.14539 -198.14539 1.6409312e-05 1.9719641e-05 2.002789e-05 9.4804046e-06 -198.14539 0 533200 -198.14539 -198.14539 4.1499699e-06 3.1987756e-06 4.0779862e-06 5.1731478e-06 -198.14539 0 533300 -198.14539 -198.14539 -1.1090985e-09 -3.562816e-09 3.8656586e-09 -3.6301382e-09 -198.14539 0 533318 -198.14539 -198.14539 -1.5485365e-09 -6.5868771e-09 6.4227112e-09 -4.4814436e-09 -198.14539 0 Loop time of 20.9178 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14474061 -198.145385061 -198.145385061 Force two-norm initial, final = 0.289172 3.39579e-11 Force max component initial, final = 0.248213 2.11329e-11 Final line search alpha, max atom move = 1 2.11329e-11 Iterations, force evaluations = 1215 2429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.348 | 18.348 | 18.348 | 0.0 | 87.72 Neigh | 0.87168 | 0.87168 | 0.87168 | 0.0 | 4.17 Comm | 0.34828 | 0.34828 | 0.34828 | 0.0 | 1.66 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.11 Other | | 1.326 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533318 -198.165 -198.165 -8.4388448 24.36242 -3.6604169 -46.018538 -198.165 0 533400 -198.1652 -198.1652 0.1487544 0.6045698 2.3906564 -2.548963 -198.1652 0 533500 -198.16521 -198.16521 -0.22558529 0.09410686 -0.15671028 -0.61415247 -198.16521 0 533600 -198.16522 -198.16522 -0.16011466 -0.437278 -0.090082956 0.047016969 -198.16522 0 533700 -198.16522 -198.16522 0.014323648 -0.043133376 0.1271581 -0.041053783 -198.16522 0 533800 -198.16522 -198.16522 -0.0014128369 0.010957764 -0.0076691144 -0.0075271608 -198.16522 0 533869 -198.16522 -198.16522 -6.7182514e-05 0.00078416527 7.7016893e-06 -0.0009934145 -198.16522 0 Loop time of 9.67426 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165003105 -198.165215534 -198.165215534 Force two-norm initial, final = 0.170416 6.89735e-06 Force max component initial, final = 0.147674 3.18814e-06 Final line search alpha, max atom move = 1 3.18814e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3401 | 8.3401 | 8.3401 | 0.0 | 86.21 Neigh | 0.66709 | 0.66709 | 0.66709 | 0.0 | 6.90 Comm | 0.23977 | 0.23977 | 0.23977 | 0.0 | 2.48 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.22 Other | | 0.4057 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533869 -198.16854 -198.16854 4.6900451 11.43997 5.3600915 -2.7299266 -198.16854 0 533900 -198.16855 -198.16855 -0.13076449 0.080981832 -0.23190506 -0.24137023 -198.16855 0 534000 -198.16856 -198.16856 -0.34808615 -0.41388448 -0.47634298 -0.15403097 -198.16856 0 534100 -198.16856 -198.16856 -0.45191401 -0.53725197 -0.69960084 -0.11888921 -198.16856 0 534200 -198.16856 -198.16856 -0.21837236 0.11191039 -0.29356612 -0.47346137 -198.16856 0 534300 -198.16856 -198.16856 0.050205126 0.2345803 0.18115522 -0.26512014 -198.16856 0 534400 -198.16856 -198.16856 0.017939678 -0.016878993 0.1045526 -0.03385457 -198.16856 0 534500 -198.16856 -198.16856 0.014200379 0.018212249 -0.00071798819 0.025106876 -198.16856 0 534600 -198.16856 -198.16856 -0.01501908 -0.01847986 -0.009091673 -0.017485708 -198.16856 0 534700 -198.16856 -198.16856 -7.7303747e-06 -5.3158247e-06 -6.1314542e-06 -1.1743845e-05 -198.16856 0 534800 -198.16856 -198.16856 -1.9338015e-08 5.2593231e-08 -6.7898624e-08 -4.2708652e-08 -198.16856 0 534900 -198.16856 -198.16856 -1.270765e-09 -2.5558051e-09 5.1373831e-10 -1.7702283e-09 -198.16856 0 534968 -198.16856 -198.16856 2.2402144e-09 -1.4936865e-09 1.7725199e-09 6.4418098e-09 -198.16856 0 Loop time of 18.0289 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168535241 -198.168558722 -198.168558722 Force two-norm initial, final = 0.0425834 2.20308e-11 Force max component initial, final = 0.036709 2.06716e-11 Final line search alpha, max atom move = 1 2.06716e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.739 | 16.739 | 16.739 | 0.0 | 92.84 Neigh | 0.065272 | 0.065272 | 0.065272 | 0.0 | 0.36 Comm | 0.3343 | 0.3343 | 0.3343 | 0.0 | 1.85 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0022504 | 0.0022504 | 0.0022504 | 0.0 | 0.01 Other | | 0.8877 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 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 : 534968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534968 -198.15517 -198.15517 11.878511 -10.421914 10.788892 35.268554 -198.15517 0 535000 -198.15527 -198.15527 -1.0044045 -1.3498331 -2.6288264 0.96544609 -198.15527 0 535100 -198.15528 -198.15528 -0.055958199 -0.1278163 0.36761013 -0.40766843 -198.15528 0 535200 -198.15528 -198.15528 -0.012394201 -0.0024479815 -0.01257701 -0.022157611 -198.15528 0 535300 -198.15528 -198.15528 9.4670486e-05 8.3266492e-05 -7.6460235e-05 0.0002772052 -198.15528 0 535400 -198.15528 -198.15528 -7.2776685e-06 -6.9097407e-06 -7.5745543e-06 -7.3487106e-06 -198.15528 0 535434 -198.15528 -198.15528 -6.4897569e-09 -8.4921825e-09 -3.8310956e-08 2.7333868e-08 -198.15528 0 Loop time of 7.98467 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.15516666 -198.155278685 -198.155278685 Force two-norm initial, final = 0.125005 7.47579e-10 Force max component initial, final = 0.113174 1.84228e-10 Final line search alpha, max atom move = 1 1.84228e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0154 | 7.0154 | 7.0154 | 0.0 | 87.86 Neigh | 0.30672 | 0.30672 | 0.30672 | 0.0 | 3.84 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 1.84 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.5146 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 535434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535434 -198.12632 -198.12632 12.630719 -38.68419 12.204481 64.371867 -198.12632 0 535500 -198.12673 -198.12673 -4.1882694 -1.9998458 -4.62442 -5.9405425 -198.12673 0 535600 -198.12675 -198.12675 0.011227744 -0.17238813 0.12892887 0.077142498 -198.12675 0 535700 -198.12675 -198.12675 -0.013195033 0.057212751 0.011050633 -0.10784848 -198.12675 0 535800 -198.12675 -198.12675 -0.12262283 -0.38644373 0.064071034 -0.045495807 -198.12675 0 535900 -198.12675 -198.12675 0.0058294866 0.0083291835 0.04782038 -0.038661104 -198.12675 0 536000 -198.12675 -198.12675 0.053662175 0.074699971 0.03212285 0.054163704 -198.12675 0 536100 -198.12675 -198.12675 -0.00076110202 0.003104367 -0.0037660437 -0.0016216294 -198.12675 0 536200 -198.12675 -198.12675 -1.6420914e-05 0.00046502717 0.00056641583 -0.0010807057 -198.12675 0 536235 -198.12675 -198.12675 8.7405724e-07 9.6966048e-06 -1.1382169e-05 4.3077362e-06 -198.12675 0 Loop time of 13.3612 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.126322695 -198.126748033 -198.126748033 Force two-norm initial, final = 0.248242 5.50815e-08 Force max component initial, final = 0.206579 3.6527e-08 Final line search alpha, max atom move = 1 3.6527e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 90.08 Neigh | 0.32499 | 0.32499 | 0.32499 | 0.0 | 2.43 Comm | 0.28129 | 0.28129 | 0.28129 | 0.0 | 2.11 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0179 | 0.0179 | 0.0179 | 0.0 | 0.13 Other | | 0.7009 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 536235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536235 -198.08493 -198.08493 18.424885 -54.648489 16.253221 93.669924 -198.08493 0 536300 -198.08576 -198.08576 0.10314072 0.34035954 -2.0570923 2.0261549 -198.08576 0 536400 -198.0858 -198.0858 2.5635016 2.166972 4.0477497 1.4757832 -198.0858 0 536500 -198.0858 -198.0858 0.23836722 0.2383745 0.28523479 0.19149238 -198.0858 0 536600 -198.0858 -198.0858 0.28927423 0.19244605 0.19744211 0.47793455 -198.0858 0 536700 -198.0858 -198.0858 0.0041039303 -0.018208171 0.0011299617 0.02939 -198.0858 0 536800 -198.0858 -198.0858 0.0047096444 0.025353102 0.022944458 -0.034168627 -198.0858 0 536900 -198.0858 -198.0858 -0.022993924 -0.041587768 -0.058255565 0.030861563 -198.0858 0 537000 -198.0858 -198.0858 0.00020086991 0.0012724174 0.00066094988 -0.0013307576 -198.0858 0 537100 -198.0858 -198.0858 5.4352929e-05 0.00010034751 -0.00010652558 0.00016923686 -198.0858 0 537200 -198.0858 -198.0858 -1.5329492e-06 2.1320142e-05 5.5980226e-06 -3.1517012e-05 -198.0858 0 Loop time of 17.0357 on 1 procs for 965 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.084934642 -198.085804989 -198.085804989 Force two-norm initial, final = 0.357701 1.25175e-07 Force max component initial, final = 0.300637 1.01143e-07 Final line search alpha, max atom move = 1 1.01143e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.54 | 14.54 | 14.54 | 0.0 | 85.35 Neigh | 1.2218 | 1.2218 | 1.2218 | 0.0 | 7.17 Comm | 0.42399 | 0.42399 | 0.42399 | 0.0 | 2.49 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 0.8479 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 234 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537200 -198.0358 -198.0358 12.951628 -77.80249 9.8465563 106.81082 -198.0358 0 537300 -198.03689 -198.03689 3.7792962 5.0982083 5.593881 0.64579929 -198.03689 0 537400 -198.03692 -198.03692 0.21838934 -0.59742536 -0.7804981 2.0330915 -198.03692 0 537500 -198.03692 -198.03692 0.0065833552 0.064797891 0.068488591 -0.11353642 -198.03692 0 537600 -198.03692 -198.03692 -0.087522824 -0.076409968 -0.19411065 0.0079521431 -198.03692 0 537700 -198.03692 -198.03692 -0.05524456 -0.093675632 -0.10316563 0.031107576 -198.03692 0 537800 -198.03692 -198.03692 -0.039873809 -0.078754197 -0.075542351 0.034675121 -198.03692 0 537900 -198.03692 -198.03692 -0.036157369 -0.063779141 -0.066119921 0.021426956 -198.03692 0 538000 -198.03692 -198.03692 -0.05454761 -0.15026688 -0.042935732 0.029559785 -198.03692 0 538100 -198.03692 -198.03692 -0.00015773091 -0.00015287527 -0.00017482769 -0.00014548977 -198.03692 0 538200 -198.03692 -198.03692 -1.7511109e-06 6.3007878e-08 -3.1840356e-06 -2.132305e-06 -198.03692 0 538268 -198.03692 -198.03692 7.1551506e-08 -1.4426408e-07 -9.1454826e-08 4.5037342e-07 -198.03692 0 Loop time of 18.5786 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.035800773 -198.036918877 -198.036918877 Force two-norm initial, final = 0.431975 5.20095e-09 Force max component initial, final = 0.342867 1.44544e-09 Final line search alpha, max atom move = 0.5 7.22718e-10 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.115 | 16.115 | 16.115 | 0.0 | 86.74 Neigh | 1.1098 | 1.1098 | 1.1098 | 0.0 | 5.97 Comm | 0.30984 | 0.30984 | 0.30984 | 0.0 | 1.67 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.12 Other | | 1.021 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 203 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538268 -198.00629 -198.00629 4.4844714 2.5042191 -53.444869 64.394064 -198.00629 0 538300 -198.00667 -198.00667 -5.4916133 -11.605771 3.2405577 -8.1096263 -198.00667 0 538400 -198.00671 -198.00671 -2.5083041 -2.5817457 -2.0161233 -2.9270432 -198.00671 0 538500 -198.00671 -198.00671 0.3030798 0.14251467 0.071466479 0.69525825 -198.00671 0 538600 -198.00671 -198.00671 0.26318019 0.3274346 -0.15971424 0.62182022 -198.00671 0 538700 -198.00671 -198.00671 0.12167698 0.20757031 0.16171848 -0.0042578463 -198.00671 0 538800 -198.00671 -198.00671 -0.023416577 -0.0081190583 0.01358196 -0.075712633 -198.00671 0 538900 -198.00671 -198.00671 -0.03693172 -0.13605925 -0.0081927471 0.03345684 -198.00671 0 539000 -198.00671 -198.00671 0.08260431 0.088884461 0.076935577 0.081992892 -198.00671 0 539100 -198.00671 -198.00671 0.00061721506 0.00096560269 0.00071788971 0.00016815279 -198.00671 0 539200 -198.00671 -198.00671 0.0001433815 0.00020813955 0.00016544722 5.6557733e-05 -198.00671 0 539300 -198.00671 -198.00671 4.6811486e-05 6.0680818e-05 5.4522537e-05 2.5231104e-05 -198.00671 0 539400 -198.00671 -198.00671 1.2054417e-08 -8.1900412e-08 9.7770052e-08 2.0293611e-08 -198.00671 0 539500 -198.00671 -198.00671 -1.1278978e-09 -9.687073e-10 -2.2326414e-09 -1.8234468e-10 -198.00671 0 Loop time of 20.6504 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.006290165 -198.006714533 -198.006714533 Force two-norm initial, final = 0.272673 1.57526e-11 Force max component initial, final = 0.20673 7.16931e-12 Final line search alpha, max atom move = 1 7.16931e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 90.76 Neigh | 0.37322 | 0.37322 | 0.37322 | 0.0 | 1.81 Comm | 0.41492 | 0.41492 | 0.41492 | 0.0 | 2.01 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 0.01 Other | | 1.117 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 539500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539500 -197.94778 -197.94778 26.243798 -68.543321 15.563065 131.71165 -197.94778 0 539600 -197.94937 -197.94937 -3.337014 -1.3036572 -3.2274836 -5.4799013 -197.94937 0 539700 -197.9494 -197.9494 -1.8509213 -2.0153048 -1.527838 -2.0096212 -197.9494 0 539800 -197.9494 -197.9494 0.034578929 -0.020313047 0.04273578 0.081314055 -197.9494 0 539900 -197.9494 -197.9494 0.017538077 0.047751334 -0.039915771 0.044778667 -197.9494 0 540000 -197.9494 -197.9494 -0.038164877 -0.062324785 -0.014555951 -0.037613894 -197.9494 0 540100 -197.9494 -197.9494 0.00025951592 8.4564843e-05 -0.0038817151 0.004575698 -197.9494 0 540200 -197.9494 -197.9494 -0.0019841372 -0.0026607429 -0.00057717652 -0.002714492 -197.9494 0 540300 -197.9494 -197.9494 0.00079578181 0.0010375181 0.00059337571 0.00075645163 -197.9494 0 540400 -197.9494 -197.9494 6.0051645e-08 1.49039e-06 -1.4593833e-06 1.4914824e-07 -197.9494 0 540500 -197.9494 -197.9494 4.239521e-08 1.1490203e-08 1.0824144e-08 1.0487128e-07 -197.9494 0 540570 -197.9494 -197.9494 1.0921034e-09 8.2329045e-09 3.840387e-09 -8.7969812e-09 -197.9494 0 Loop time of 18.5711 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.947778093 -197.949401147 -197.949401147 Force two-norm initial, final = 0.487858 4.20988e-11 Force max component initial, final = 0.422878 2.82399e-11 Final line search alpha, max atom move = 1 2.82399e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.055 | 16.055 | 16.055 | 0.0 | 86.45 Neigh | 0.96919 | 0.96919 | 0.96919 | 0.0 | 5.22 Comm | 0.31708 | 0.31708 | 0.31708 | 0.0 | 1.71 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.042856 | 0.042856 | 0.042856 | 0.0 | 0.23 Other | | 1.187 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 201 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540570 -197.89232 -197.89232 22.255225 -71.20373 8.3525059 129.6169 -197.89232 0 540600 -197.89369 -197.89369 -2.8135644 -3.7614695 2.5859932 -7.265217 -197.89369 0 540700 -197.89385 -197.89385 7.4330273 10.545037 8.0647421 3.6893025 -197.89385 0 540800 -197.89387 -197.89387 -0.16345698 0.088630224 0.16301255 -0.74201372 -197.89387 0 540900 -197.89387 -197.89387 -0.0096537718 0.00039498506 -0.016120592 -0.013235709 -197.89387 0 541000 -197.89387 -197.89387 0.013262921 0.11818666 -0.020742048 -0.057655848 -197.89387 0 541100 -197.89387 -197.89387 0.012061669 0.13903602 0.11639985 -0.21925086 -197.89387 0 541200 -197.89387 -197.89387 -0.052227929 -0.10689225 -0.038966317 -0.010825217 -197.89387 0 541300 -197.89387 -197.89387 0.0026076235 0.1154019 -0.11899458 0.011415549 -197.89387 0 541400 -197.89387 -197.89387 0.015540659 0.0091313893 0.03127872 0.0062118692 -197.89387 0 541500 -197.89387 -197.89387 0.0041467214 0.002927874 0.008894065 0.00061822523 -197.89387 0 541600 -197.89387 -197.89387 0.0039377605 0.0028119363 0.0083817079 0.00061963723 -197.89387 0 541700 -197.89387 -197.89387 -0.00012564222 -0.001220611 0.000975408 -0.00013172369 -197.89387 0 541800 -197.89387 -197.89387 -1.912644e-06 -3.7138803e-06 1.1570897e-06 -3.1811414e-06 -197.89387 0 541900 -197.89387 -197.89387 2.3216606e-10 2.5455787e-09 3.4292841e-09 -5.2783646e-09 -197.89387 0 542000 -197.89387 -197.89387 1.0309257e-10 -1.7860111e-08 1.0951221e-08 7.2181675e-09 -197.89387 0 542064 -197.89387 -197.89387 -2.3362179e-10 -1.1516937e-09 -6.2701253e-10 1.0778409e-09 -197.89387 0 Loop time of 25.7827 on 1 procs for 1494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892322952 -197.893873408 -197.893873408 Force two-norm initial, final = 0.483901 5.58337e-12 Force max component initial, final = 0.416243 3.70033e-12 Final line search alpha, max atom move = 1 3.70033e-12 Iterations, force evaluations = 1494 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.605 | 22.605 | 22.605 | 0.0 | 87.68 Neigh | 1.136 | 1.136 | 1.136 | 0.0 | 4.41 Comm | 0.62664 | 0.62664 | 0.62664 | 0.0 | 2.43 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0031888 | 0.0031888 | 0.0031888 | 0.0 | 0.01 Other | | 1.411 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 244 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542064 -197.84177 -197.84177 32.081657 -65.702321 14.970313 146.97698 -197.84177 0 542100 -197.84316 -197.84316 -1.1675355 -1.0102026 4.1266485 -6.6190524 -197.84316 0 542200 -197.84336 -197.84336 9.8529377 10.30392 14.43921 4.815684 -197.84336 0 542300 -197.84339 -197.84339 0.15743983 -1.579843 -1.7942554 3.8464179 -197.84339 0 542400 -197.84339 -197.84339 0.019262109 0.40157718 0.50361476 -0.84740562 -197.84339 0 542500 -197.84339 -197.84339 0.0049596058 -0.0071751097 0.021136831 0.00091709607 -197.84339 0 542600 -197.84339 -197.84339 -0.00052747528 0.026713453 0.011914165 -0.040210043 -197.84339 0 542700 -197.84339 -197.84339 0.011953878 0.0042460234 0.023258986 0.0083566246 -197.84339 0 542800 -197.84339 -197.84339 -0.00047105729 -0.00087822052 -0.00071676207 0.00018181072 -197.84339 0 542900 -197.84339 -197.84339 -4.5251257e-05 -6.6141992e-05 -2.7845011e-05 -4.176677e-05 -197.84339 0 543000 -197.84339 -197.84339 -9.5965205e-06 -1.6261512e-05 7.5673149e-06 -2.0095364e-05 -197.84339 0 543100 -197.84339 -197.84339 -3.3863498e-07 -1.4318864e-07 1.2680591e-05 -1.3553308e-05 -197.84339 0 543200 -197.84339 -197.84339 -5.3620201e-07 1.5756295e-08 -6.7703513e-07 -9.4732718e-07 -197.84339 0 543300 -197.84339 -197.84339 -1.0421067e-09 -1.3688565e-09 -1.7672579e-09 9.7943461e-12 -197.84339 0 543400 -197.84339 -197.84339 2.676417e-10 1.5560993e-10 3.2339624e-10 3.2391894e-10 -197.84339 0 543432 -197.84339 -197.84339 -1.4470411e-10 6.2655686e-10 1.2770159e-11 -1.0734394e-09 -197.84339 0 Loop time of 23.6185 on 1 procs for 1368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.841767298 -197.843388422 -197.843388422 Force two-norm initial, final = 0.52615 4.53059e-12 Force max component initial, final = 0.472095 3.4474e-12 Final line search alpha, max atom move = 1 3.4474e-12 Iterations, force evaluations = 1368 2735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.96 | 20.96 | 20.96 | 0.0 | 88.74 Neigh | 1.0439 | 1.0439 | 1.0439 | 0.0 | 4.42 Comm | 0.55387 | 0.55387 | 0.55387 | 0.0 | 2.35 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0027404 | 0.0027404 | 0.0027404 | 0.0 | 0.01 Other | | 1.058 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 224 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543432 -197.79872 -197.79872 19.799358 -59.41086 10.400506 108.40843 -197.79872 0 543500 -197.7997 -197.7997 1.1658428 1.6138114 2.4716742 -0.58795724 -197.7997 0 543600 -197.79977 -197.79977 1.6625461 0.5185763 2.4995811 1.9694809 -197.79977 0 543700 -197.79977 -197.79977 -0.24919078 -1.0167867 0.058984377 0.21022992 -197.79977 0 543800 -197.79977 -197.79977 -0.24339106 -0.083784429 -0.015970588 -0.63041815 -197.79977 0 543900 -197.79977 -197.79977 -0.0027661363 -0.01387474 -0.0063758373 0.011952168 -197.79977 0 544000 -197.79977 -197.79977 -0.00074091606 -0.0041604002 0.00066013056 0.0012775214 -197.79977 0 544100 -197.79977 -197.79977 -4.8083359e-05 -0.00014176764 0.00018832366 -0.0001908061 -197.79977 0 544200 -197.79977 -197.79977 5.9920174e-07 5.6956793e-07 6.0116161e-07 6.2687567e-07 -197.79977 0 544300 -197.79977 -197.79977 -8.6368187e-09 -4.4271532e-09 -9.1048331e-09 -1.237847e-08 -197.79977 0 544376 -197.79977 -197.79977 -3.1185578e-10 -7.3872303e-12 -5.7883462e-10 -3.4934549e-10 -197.79977 0 Loop time of 16.191 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.798723146 -197.799773933 -197.799773933 Force two-norm initial, final = 0.40494 3.27245e-12 Force max component initial, final = 0.348309 1.85999e-12 Final line search alpha, max atom move = 1 1.85999e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.247 | 14.247 | 14.247 | 0.0 | 87.99 Neigh | 0.57596 | 0.57596 | 0.57596 | 0.0 | 3.56 Comm | 0.39921 | 0.39921 | 0.39921 | 0.0 | 2.47 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.14 Other | | 0.9466 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 544376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544376 -197.76379 -197.76379 16.111506 -46.38965 7.4333936 87.290776 -197.76379 0 544400 -197.76436 -197.76436 0.3134007 0.083235896 -1.2427581 2.0997244 -197.76436 0 544500 -197.76442 -197.76442 -0.12827868 -0.12687767 -0.15949613 -0.098462231 -197.76442 0 544600 -197.76442 -197.76442 -0.033626718 0.15032 -0.13086443 -0.12033572 -197.76442 0 544700 -197.76442 -197.76442 -0.038389918 0.019189093 -0.2294708 0.095111948 -197.76442 0 544800 -197.76442 -197.76442 -0.064504832 -0.11387004 -0.045268728 -0.034375723 -197.76442 0 544900 -197.76442 -197.76442 -0.058549809 -0.05085311 -0.00053504064 -0.12426128 -197.76442 0 545000 -197.76442 -197.76442 -0.014501407 -0.012676912 -0.014323915 -0.016503395 -197.76442 0 545100 -197.76442 -197.76442 -8.5562317e-05 0.00070026971 -0.00022807345 -0.00072888321 -197.76442 0 545200 -197.76442 -197.76442 9.5242028e-08 2.1284445e-06 -1.2434809e-06 -5.9923753e-07 -197.76442 0 545300 -197.76442 -197.76442 2.094881e-11 -3.1369652e-10 1.1357839e-09 -7.5924092e-10 -197.76442 0 545400 -197.76442 -197.76442 2.6573749e-09 4.1555031e-09 -7.981219e-10 4.6147433e-09 -197.76442 0 545438 -197.76442 -197.76442 -2.33003e-12 6.3000846e-11 3.2559764e-10 -3.9558858e-10 -197.76442 0 Loop time of 17.6472 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.763790569 -197.764424339 -197.764424339 Force two-norm initial, final = 0.323722 2.47421e-12 Force max component initial, final = 0.280517 1.27114e-12 Final line search alpha, max atom move = 1 1.27114e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 90.83 Neigh | 0.26522 | 0.26522 | 0.26522 | 0.0 | 1.50 Comm | 0.31929 | 0.31929 | 0.31929 | 0.0 | 1.81 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 1.032 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545438 -197.73864 -197.73864 8.5307539 -41.613079 5.112429 62.092912 -197.73864 0 545500 -197.73895 -197.73895 0.51911596 0.90892629 1.1967629 -0.54834131 -197.73895 0 545600 -197.73896 -197.73896 -0.32343002 -0.40265526 -0.48989389 -0.077740925 -197.73896 0 545700 -197.73896 -197.73896 0.037301 -0.21070064 -0.23604271 0.55864635 -197.73896 0 545800 -197.73896 -197.73896 0.00075200225 0.00093569354 0.00058727878 0.00073303443 -197.73896 0 545900 -197.73896 -197.73896 -5.4124527e-05 -5.8665232e-05 -4.9392233e-05 -5.4316117e-05 -197.73896 0 546000 -197.73896 -197.73896 -1.4482412e-05 -3.221385e-06 -6.3225453e-06 -3.3903305e-05 -197.73896 0 546034 -197.73896 -197.73896 4.2883964e-08 -6.3036458e-07 8.7995532e-07 -1.2093885e-07 -197.73896 0 Loop time of 10.084 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.73863585 -197.738963358 -197.738963358 Force two-norm initial, final = 0.244299 3.67264e-09 Force max component initial, final = 0.199566 2.82821e-09 Final line search alpha, max atom move = 1 2.82821e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9539 | 8.9539 | 8.9539 | 0.0 | 88.79 Neigh | 0.31022 | 0.31022 | 0.31022 | 0.0 | 3.08 Comm | 0.19041 | 0.19041 | 0.19041 | 0.0 | 1.89 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.6281 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 546034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546034 -197.72514 -197.72514 11.804777 -17.794347 10.812713 42.395965 -197.72514 0 546100 -197.72527 -197.72527 0.81920972 0.73966116 -0.17778577 1.8957538 -197.72527 0 546200 -197.72527 -197.72527 -0.035698 0.012895507 -0.096172358 -0.023817149 -197.72527 0 546300 -197.72527 -197.72527 -0.015905421 -0.055670063 -0.0074431217 0.015396923 -197.72527 0 546400 -197.72527 -197.72527 -0.00039739562 0.0021627042 0.0058025088 -0.0091573999 -197.72527 0 546500 -197.72527 -197.72527 -0.0080178048 -0.036942904 -0.020813654 0.033703143 -197.72527 0 546600 -197.72527 -197.72527 -0.0001056382 -0.00023130896 -5.2879345e-05 -3.2726284e-05 -197.72527 0 546700 -197.72527 -197.72527 -3.9154284e-07 -1.3767575e-05 -4.183985e-05 5.4432796e-05 -197.72527 0 546773 -197.72527 -197.72527 -2.5923562e-08 1.4892733e-08 -1.0991846e-07 1.7255038e-08 -197.72527 0 Loop time of 12.1341 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.725138403 -197.725270762 -197.725270762 Force two-norm initial, final = 0.153897 3.68855e-09 Force max component initial, final = 0.136269 1.22751e-09 Final line search alpha, max atom move = 0.5 6.13756e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 90.47 Neigh | 0.16387 | 0.16387 | 0.16387 | 0.0 | 1.35 Comm | 0.31326 | 0.31326 | 0.31326 | 0.0 | 2.58 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.6781 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 546773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546773 -197.72282 -197.72282 12.660572 6.7141426 7.9432275 23.324345 -197.72282 0 546800 -197.72284 -197.72284 -3.9135796 -3.5618435 -4.76623 -3.4126654 -197.72284 0 546900 -197.72285 -197.72285 -0.22279529 -0.4340471 0.0077264819 -0.24206525 -197.72285 0 547000 -197.72285 -197.72285 -0.023445523 -0.069444648 -0.033192067 0.032300146 -197.72285 0 547100 -197.72285 -197.72285 -0.022792129 -0.012420087 -0.0056482437 -0.050308056 -197.72285 0 547200 -197.72285 -197.72285 -0.0050564874 0.016632445 0.029970821 -0.061772727 -197.72285 0 547290 -197.72285 -197.72285 -0.0021944031 -0.0026828529 -0.002526417 -0.0013739395 -197.72285 0 Loop time of 8.58849 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.722815195 -197.722847163 -197.722847163 Force two-norm initial, final = 0.0827599 1.34694e-05 Force max component initial, final = 0.0749756 8.62453e-06 Final line search alpha, max atom move = 1 8.62453e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5998 | 7.5998 | 7.5998 | 0.0 | 88.49 Neigh | 0.11021 | 0.11021 | 0.11021 | 0.0 | 1.28 Comm | 0.18276 | 0.18276 | 0.18276 | 0.0 | 2.13 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.01 Other | | 0.6945 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 547290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547290 -197.7314 -197.7314 -1.2854378 4.6260745 -2.787857 -5.694531 -197.7314 0 547300 -197.73141 -197.73141 -0.064129494 3.1485419 0.37311707 -3.7140475 -197.73141 0 547400 -197.73142 -197.73142 -0.12048254 0.052364728 -0.10563259 -0.30817976 -197.73142 0 547500 -197.73142 -197.73142 0.13864321 0.25209575 0.08324982 0.08058405 -197.73142 0 547600 -197.73142 -197.73142 -0.042248592 -0.1666241 -0.016366688 0.056245014 -197.73142 0 547700 -197.73142 -197.73142 0.0063094833 -0.027981493 0.021212892 0.02569705 -197.73142 0 547800 -197.73142 -197.73142 0.0028601988 0.001178863 0.0065483302 0.00085340315 -197.73142 0 547900 -197.73142 -197.73142 7.6928268e-05 0.00012945553 0.00019617317 -9.4843895e-05 -197.73142 0 548000 -197.73142 -197.73142 8.4994362e-05 8.4786422e-05 8.655396e-05 8.3642703e-05 -197.73142 0 548100 -197.73142 -197.73142 -7.244975e-07 -7.0029706e-07 -7.6057358e-07 -7.1262184e-07 -197.73142 0 548200 -197.73142 -197.73142 3.3904653e-08 4.7858845e-08 2.5925824e-08 2.7929292e-08 -197.73142 0 548300 -197.73142 -197.73142 -1.1997534e-09 -1.2967967e-09 1.2598257e-09 -3.5622892e-09 -197.73142 0 548372 -197.73142 -197.73142 1.9254187e-09 1.6463474e-09 3.3805345e-09 7.493741e-10 -197.73142 0 Loop time of 17.8161 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.731395607 -197.731417367 -197.731417367 Force two-norm initial, final = 0.0278574 1.24581e-11 Force max component initial, final = 0.0183064 1.08676e-11 Final line search alpha, max atom move = 1 1.08676e-11 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.476 | 16.476 | 16.476 | 0.0 | 92.48 Neigh | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.73 Comm | 0.33006 | 0.33006 | 0.33006 | 0.0 | 1.85 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.038903 | 0.038903 | 0.038903 | 0.0 | 0.22 Other | | 0.8411 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 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 : 548372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548372 -197.75093 -197.75093 -3.2877649 32.857204 -5.1895062 -37.530992 -197.75093 0 548400 -197.75106 -197.75106 2.6018342 1.885946 5.0710466 0.84850997 -197.75106 0 548500 -197.75108 -197.75108 0.39018916 0.48459644 0.29745535 0.38851567 -197.75108 0 548600 -197.75109 -197.75109 -0.026196417 -0.16171286 -0.073645158 0.15676876 -197.75109 0 548700 -197.75109 -197.75109 -0.0086995621 0.023936795 0.24261525 -0.29265073 -197.75109 0 548800 -197.75109 -197.75109 0.088949364 0.27024026 0.11648122 -0.11987338 -197.75109 0 548900 -197.75109 -197.75109 -0.00085236751 -0.0007151866 0.00048626256 -0.0023281785 -197.75109 0 549000 -197.75109 -197.75109 -0.0014466782 -0.0017241543 -0.0010256022 -0.0015902782 -197.75109 0 549100 -197.75109 -197.75109 2.5308115e-05 2.615422e-05 2.403303e-05 2.5737096e-05 -197.75109 0 549197 -197.75109 -197.75109 -2.7276682e-08 -8.097738e-08 3.1213992e-10 -1.1648065e-09 -197.75109 0 Loop time of 14.0868 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.750931077 -197.751087533 -197.751087533 Force two-norm initial, final = 0.163821 2.63154e-10 Force max component initial, final = 0.120651 2.6028e-10 Final line search alpha, max atom move = 1 2.6028e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.536 | 12.536 | 12.536 | 0.0 | 88.99 Neigh | 0.40034 | 0.40034 | 0.40034 | 0.0 | 2.84 Comm | 0.29946 | 0.29946 | 0.29946 | 0.0 | 2.13 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.01 Other | | 0.849 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 110 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 : 549197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549197 -197.78053 -197.78053 -7.7000722 39.667788 -6.8504953 -55.91751 -197.78053 0 549200 -197.78057 -197.78057 5.1822371 -11.771375 36.243988 -8.9259023 -197.78057 0 549300 -197.78089 -197.78089 0.11337733 -0.99731688 0.1878667 1.1495822 -197.78089 0 549400 -197.78089 -197.78089 -0.62211935 -0.31549676 -0.79616992 -0.75469138 -197.78089 0 549500 -197.78089 -197.78089 -0.065101505 -0.14154017 -0.14166581 0.087901461 -197.78089 0 549600 -197.78089 -197.78089 -0.0018380487 0.0022706331 -0.014647824 0.0068630451 -197.78089 0 549700 -197.78089 -197.78089 -0.00015320413 0.00020678843 -0.00050126434 -0.00016513646 -197.78089 0 549800 -197.78089 -197.78089 8.6021434e-05 0.00014091519 0.00012275887 -5.6097594e-06 -197.78089 0 549900 -197.78089 -197.78089 -2.8715311e-06 -5.8641334e-06 1.8763928e-06 -4.6268525e-06 -197.78089 0 549997 -197.78089 -197.78089 -1.5370641e-09 1.7047074e-08 3.5920323e-09 -2.5250299e-08 -197.78089 0 Loop time of 13.4144 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.780525341 -197.780894319 -197.780894319 Force two-norm initial, final = 0.225834 1.05093e-10 Force max component initial, final = 0.179752 8.11752e-11 Final line search alpha, max atom move = 1 8.11752e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 89.44 Neigh | 0.27874 | 0.27874 | 0.27874 | 0.0 | 2.08 Comm | 0.32711 | 0.32711 | 0.32711 | 0.0 | 2.44 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 0.8082 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 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 : 549997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549997 -197.81843 -197.81843 -17.033982 48.862601 -8.7674377 -91.197109 -197.81843 0 550000 -197.81852 -197.81852 2.9574206 -28.299202 43.461884 -6.2904208 -197.81852 0 550100 -197.81913 -197.81913 7.5600076 8.4897742 7.0750184 7.1152302 -197.81913 0 550200 -197.81915 -197.81915 1.6376865 0.65083974 0.46893677 3.7932829 -197.81915 0 550300 -197.81915 -197.81915 -0.031429701 -0.25181421 -0.13722061 0.29474571 -197.81915 0 550400 -197.81915 -197.81915 0.0010510068 -0.0094270288 0.0068621198 0.0057179292 -197.81915 0 550500 -197.81915 -197.81915 -0.00040131772 -0.00096133663 -0.0076842718 0.0074416553 -197.81915 0 550600 -197.81915 -197.81915 -8.6594117e-05 -5.8288851e-05 -6.5045454e-05 -0.00013644805 -197.81915 0 550700 -197.81915 -197.81915 -5.3866709e-05 -0.00012263132 -7.3224251e-05 3.4255449e-05 -197.81915 0 550718 -197.81915 -197.81915 -1.3794938e-06 5.411044e-05 -5.6807293e-05 -1.4416293e-06 -197.81915 0 Loop time of 12.8662 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81843277 -197.819149235 -197.819149235 Force two-norm initial, final = 0.339009 2.52719e-07 Force max component initial, final = 0.293142 1.82589e-07 Final line search alpha, max atom move = 1 1.82589e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 84.67 Neigh | 0.96858 | 0.96858 | 0.96858 | 0.0 | 7.53 Comm | 0.2425 | 0.2425 | 0.2425 | 0.0 | 1.88 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.16 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.01 Other | | 0.739 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 206 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550718 -197.86367 -197.86367 -25.95416 50.919601 -13.989098 -114.79298 -197.86367 0 550800 -197.86476 -197.86476 -1.8898035 -4.7411927 -3.414301 2.4860833 -197.86476 0 550900 -197.86478 -197.86478 -1.3894925 -2.0711293 -2.6294637 0.53211548 -197.86478 0 551000 -197.86479 -197.86479 -0.29982577 -0.0068459768 0.06191058 -0.95454191 -197.86479 0 551100 -197.86479 -197.86479 0.026252538 -1.7382641 0.14140253 1.6756192 -197.86479 0 551200 -197.86479 -197.86479 -0.0028443093 0.05045288 0.047507842 -0.10649365 -197.86479 0 551300 -197.86479 -197.86479 -0.0062136868 -0.0053401484 0.0060954297 -0.019396342 -197.86479 0 551400 -197.86479 -197.86479 -0.0035378771 0.0023188602 -0.026077997 0.013145506 -197.86479 0 551500 -197.86479 -197.86479 -0.001262029 -0.0025240583 0.00047638414 -0.0017384127 -197.86479 0 551600 -197.86479 -197.86479 0.00011869561 0.00014865731 0.00024412254 -3.6693006e-05 -197.86479 0 551700 -197.86479 -197.86479 -9.2023252e-06 2.2290581e-05 6.6432037e-06 -5.654076e-05 -197.86479 0 551800 -197.86479 -197.86479 1.9403667e-06 -7.7054317e-07 3.8922401e-06 2.6994031e-06 -197.86479 0 551900 -197.86479 -197.86479 8.1053512e-08 1.2974751e-07 6.6112976e-08 4.7300048e-08 -197.86479 0 552000 -197.86479 -197.86479 -1.8574453e-10 -9.7642563e-10 -6.6459497e-10 1.083787e-09 -197.86479 0 552100 -197.86479 -197.86479 -1.2139712e-09 -2.597185e-09 9.6332407e-10 -2.0080527e-09 -197.86479 0 552167 -197.86479 -197.86479 -1.0732648e-09 -4.5707593e-10 -9.6679112e-10 -1.7959273e-09 -197.86479 0 Loop time of 24.5788 on 1 procs for 1449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863673536 -197.864792313 -197.864792313 Force two-norm initial, final = 0.41247 6.79831e-12 Force max component initial, final = 0.368939 5.77262e-12 Final line search alpha, max atom move = 1 5.77262e-12 Iterations, force evaluations = 1449 2897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 88.82 Neigh | 1.0129 | 1.0129 | 1.0129 | 0.0 | 4.12 Comm | 0.4618 | 0.4618 | 0.4618 | 0.0 | 1.88 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.035586 | 0.035586 | 0.035586 | 0.0 | 0.14 Other | | 1.237 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 191 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552167 -197.91503 -197.91503 -31.446666 56.099613 -15.091269 -135.34834 -197.91503 0 552200 -197.91623 -197.91623 0.49459134 -8.1107952 -2.3930122 11.987581 -197.91623 0 552300 -197.91646 -197.91646 1.6862663 4.4880479 5.9033449 -5.332594 -197.91646 0 552400 -197.9165 -197.9165 0.84124973 1.2409605 1.3905136 -0.10772491 -197.9165 0 552500 -197.9165 -197.9165 0.036095745 -0.19057728 -0.17840828 0.47727279 -197.9165 0 552600 -197.9165 -197.9165 0.027424926 0.042243723 0.11379337 -0.073762318 -197.9165 0 552700 -197.9165 -197.9165 0.0012897174 0.0016987031 0.0022011744 -3.0725323e-05 -197.9165 0 552800 -197.9165 -197.9165 0.00013454429 0.00019660728 0.00033518285 -0.00012815726 -197.9165 0 552900 -197.9165 -197.9165 -3.3435758e-10 -3.7389554e-09 -5.2774423e-08 5.5510306e-08 -197.9165 0 553000 -197.9165 -197.9165 1.9094277e-08 2.3536839e-08 1.1557388e-08 2.2188603e-08 -197.9165 0 553035 -197.9165 -197.9165 -2.7055638e-09 -2.0976671e-10 -4.2211952e-09 -3.6857294e-09 -197.9165 0 Loop time of 15.5651 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.915033546 -197.916496849 -197.916496849 Force two-norm initial, final = 0.480129 2.15704e-11 Force max component initial, final = 0.434904 1.35619e-11 Final line search alpha, max atom move = 1 1.35619e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.167 | 13.167 | 13.167 | 0.0 | 84.59 Neigh | 1.0933 | 1.0933 | 1.0933 | 0.0 | 7.02 Comm | 0.4446 | 0.4446 | 0.4446 | 0.0 | 2.86 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.25 Other | | 0.8216 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 245 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553035 -197.96961 -197.96961 -41.578941 56.844832 -17.068709 -164.51295 -197.96961 0 553100 -197.97145 -197.97145 -5.7292174 -3.1936907 -6.9247683 -7.0691933 -197.97145 0 553200 -197.97157 -197.97157 1.9092504 4.0605595 3.0745892 -1.4073975 -197.97157 0 553300 -197.97157 -197.97157 -0.073451516 -0.11758834 -0.27345067 0.17068446 -197.97157 0 553400 -197.97157 -197.97157 0.023431517 0.024117335 -0.047645042 0.093822259 -197.97157 0 553500 -197.97157 -197.97157 0.035839056 -0.026246524 0.031416879 0.10234681 -197.97157 0 553600 -197.97157 -197.97157 0.0028439759 -0.0039637568 0.010293049 0.0022026353 -197.97157 0 553700 -197.97157 -197.97157 0.00015577275 0.00017712233 4.6918027e-05 0.00024327791 -197.97157 0 553760 -197.97157 -197.97157 3.6550785e-07 1.7974945e-06 -3.6289775e-06 2.9280066e-06 -197.97157 0 Loop time of 12.8426 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.96961344 -197.971572407 -197.971572407 Force two-norm initial, final = 0.56871 1.36066e-07 Force max component initial, final = 0.528497 4.15555e-08 Final line search alpha, max atom move = 1 4.15555e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.189 | 11.189 | 11.189 | 0.0 | 87.12 Neigh | 0.79225 | 0.79225 | 0.79225 | 0.0 | 6.17 Comm | 0.28616 | 0.28616 | 0.28616 | 0.0 | 2.23 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.01 Other | | 0.5733 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23225 ave 23225 max 23225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23225 Ave neighs/atom = 200.216 Neighbor list builds = 174 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553760 -198.0255 -198.0255 -26.935797 73.561375 -13.702474 -140.66629 -198.0255 0 553800 -198.02706 -198.02706 -10.028041 -7.1434804 -25.255009 2.3143664 -198.02706 0 553900 -198.02721 -198.02721 0.66618187 0.82465297 0.9128719 0.26102074 -198.02721 0 554000 -198.02722 -198.02722 0.4858094 -0.16680657 0.61527465 1.0089601 -198.02722 0 554100 -198.02722 -198.02722 -0.17036351 0.19998809 -0.0078328377 -0.70324577 -198.02722 0 554200 -198.02722 -198.02722 -0.014808055 -0.0028867578 -0.10572455 0.064187143 -198.02722 0 554300 -198.02722 -198.02722 -0.0076858145 0.076008919 -0.036342323 -0.062724039 -198.02722 0 554400 -198.02722 -198.02722 -0.019413258 -0.041377721 -0.032581119 0.015719065 -198.02722 0 554500 -198.02722 -198.02722 -0.019709324 0.0017957482 -0.0071505919 -0.053773127 -198.02722 0 554600 -198.02722 -198.02722 0.00067094132 0.00021175722 0.0017324914 6.857535e-05 -198.02722 0 554700 -198.02722 -198.02722 5.5392104e-05 5.0302002e-05 5.4390983e-05 6.1483325e-05 -198.02722 0 554800 -198.02722 -198.02722 7.7392407e-09 1.2293683e-08 8.543392e-09 2.3806467e-09 -198.02722 0 554829 -198.02722 -198.02722 -3.4590238e-09 -5.363466e-09 -2.8153919e-09 -2.1982135e-09 -198.02722 0 Loop time of 18.2847 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.025503659 -198.027219263 -198.027219263 Force two-norm initial, final = 0.51875 4.73153e-11 Force max component initial, final = 0.451735 1.72149e-11 Final line search alpha, max atom move = 1 1.72149e-11 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 88.43 Neigh | 0.63223 | 0.63223 | 0.63223 | 0.0 | 3.46 Comm | 0.46018 | 0.46018 | 0.46018 | 0.0 | 2.52 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.11 Modify | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.01 Other | | 1 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 140 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 : 554829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554829 -198.07731 -198.07731 -22.0472 60.635708 -10.131039 -116.64627 -198.07731 0 554900 -198.07855 -198.07855 -9.1163252 -12.530791 -6.2319771 -8.5862069 -198.07855 0 555000 -198.07862 -198.07862 -1.0989149 -2.3261892 -2.0263296 1.055774 -198.07862 0 555100 -198.07866 -198.07866 0.046933851 0.24934944 0.26307058 -0.37161847 -198.07866 0 555200 -198.07866 -198.07866 -0.031808391 0.13571975 -0.026142415 -0.20500251 -198.07866 0 555300 -198.07866 -198.07866 0.08249199 0.061349495 -0.023908073 0.21003455 -198.07866 0 555400 -198.07866 -198.07866 -0.0016821468 0.0012383221 0.0095697813 -0.015854544 -198.07866 0 555500 -198.07866 -198.07866 -0.0034573025 0.00047913912 0.023103774 -0.03395482 -198.07866 0 555600 -198.07866 -198.07866 0.006233272 0.0036104068 0.0059251684 0.0091642408 -198.07866 0 555700 -198.07866 -198.07866 -0.0001504552 8.5206156e-05 -4.8326248e-05 -0.00048824551 -198.07866 0 555800 -198.07866 -198.07866 8.0724121e-08 -2.2497004e-06 -2.9725008e-06 5.4643736e-06 -198.07866 0 555900 -198.07866 -198.07866 -1.0025264e-06 -1.9179915e-06 -2.4644259e-06 1.3748383e-06 -198.07866 0 555960 -198.07866 -198.07866 -6.0263146e-09 1.0957006e-07 -2.09282e-07 8.1632991e-08 -198.07866 0 Loop time of 20.1613 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077307979 -198.078657776 -198.078657776 Force two-norm initial, final = 0.430491 8.14823e-10 Force max component initial, final = 0.374518 6.71869e-10 Final line search alpha, max atom move = 1 6.71869e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.048 | 17.048 | 17.048 | 0.0 | 84.56 Neigh | 1.3998 | 1.3998 | 1.3998 | 0.0 | 6.94 Comm | 0.5035 | 0.5035 | 0.5035 | 0.0 | 2.50 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.19 Other | | 1.17 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 298 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555960 -198.12087 -198.12087 -18.439028 49.480187 -6.8308366 -97.966433 -198.12087 0 556000 -198.12175 -198.12175 5.5053154 10.527649 2.1261134 3.8621837 -198.12175 0 556100 -198.12184 -198.12184 2.0077601 2.3874029 2.9050819 0.73079558 -198.12184 0 556200 -198.12186 -198.12186 -3.8769196 -2.6576196 -2.0666694 -6.9064696 -198.12186 0 556300 -198.12186 -198.12186 -0.065433953 -0.12892654 -0.093505211 0.026129894 -198.12186 0 556400 -198.12186 -198.12186 -0.27336835 -0.46819 -0.042866714 -0.30904834 -198.12186 0 556500 -198.12186 -198.12186 -0.010585201 0.077819144 -0.046032046 -0.063542703 -198.12186 0 556600 -198.12186 -198.12186 0.0038425611 -0.0093603691 -0.037462578 0.058350631 -198.12186 0 556700 -198.12186 -198.12186 -0.02676583 -0.05004345 0.046049478 -0.076303519 -198.12186 0 556800 -198.12186 -198.12186 -0.010966402 0.0072148094 -0.021468557 -0.018645459 -198.12186 0 556900 -198.12186 -198.12186 -0.00067223569 -0.019674276 0.0022217817 0.015435787 -198.12186 0 557000 -198.12186 -198.12186 0.0008506605 0.000153139 0.0022448695 0.00015397297 -198.12186 0 557100 -198.12186 -198.12186 -0.00092894901 -0.00039823755 -0.001295636 -0.0010929735 -198.12186 0 557200 -198.12186 -198.12186 0.00015167216 0.00021463041 6.4632135e-05 0.00017575394 -198.12186 0 557300 -198.12186 -198.12186 -0.00013346746 -5.5318807e-05 -0.00018294137 -0.0001621422 -198.12186 0 557400 -198.12186 -198.12186 1.083964e-07 -3.7300171e-07 9.9797596e-07 -2.9978504e-07 -198.12186 0 557406 -198.12186 -198.12186 -8.6411367e-05 -7.2116185e-05 -9.2563176e-05 -9.4554739e-05 -198.12186 0 Loop time of 25.1677 on 1 procs for 1446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12087045 -198.121861477 -198.121861477 Force two-norm initial, final = 0.359073 4.88143e-07 Force max component initial, final = 0.314476 3.03559e-07 Final line search alpha, max atom move = 1 3.03559e-07 Iterations, force evaluations = 1446 2891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.844 | 21.844 | 21.844 | 0.0 | 86.79 Neigh | 1.1841 | 1.1841 | 1.1841 | 0.0 | 4.70 Comm | 0.6029 | 0.6029 | 0.6029 | 0.0 | 2.40 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0032034 | 0.0032034 | 0.0032034 | 0.0 | 0.01 Other | | 1.533 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 266 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557406 -198.15216 -198.15216 -22.138111 29.347066 -4.1334219 -91.627977 -198.15216 0 557500 -198.15278 -198.15278 4.8723135 4.9389673 5.1211103 4.5568628 -198.15278 0 557600 -198.1528 -198.1528 0.32842715 0.71849485 0.45280896 -0.18602235 -198.1528 0 557700 -198.1528 -198.1528 0.25152382 0.048959713 0.17171531 0.53389642 -198.1528 0 557800 -198.1528 -198.1528 0.13398704 0.23458143 0.10131422 0.066065458 -198.1528 0 557900 -198.1528 -198.1528 -0.033924372 0.084079717 0.14543981 -0.33129264 -198.1528 0 558000 -198.1528 -198.1528 -0.0491 -0.023268594 -0.14302972 0.01899831 -198.1528 0 558100 -198.1528 -198.1528 -0.0099660069 0.022473055 0.0018889446 -0.054260021 -198.1528 0 558200 -198.1528 -198.1528 1.9133087e-05 2.4516862e-05 5.4774286e-05 -2.1891887e-05 -198.1528 0 558300 -198.1528 -198.1528 -1.1910952e-05 -1.5670217e-05 -6.5626695e-05 4.5564056e-05 -198.1528 0 558400 -198.1528 -198.1528 9.8631605e-07 2.6188621e-06 -3.3873553e-07 6.7882157e-07 -198.1528 0 558500 -198.1528 -198.1528 4.3896197e-09 -4.0344217e-12 1.2503127e-08 6.6976616e-10 -198.1528 0 558600 -198.1528 -198.1528 1.1679483e-10 1.6986163e-10 5.720678e-10 -3.9154493e-10 -198.1528 0 558700 -198.1528 -198.1528 -3.3115202e-11 -2.3709647e-10 2.1845991e-10 -8.0709043e-11 -198.1528 0 558716 -198.1528 -198.1528 2.9049476e-10 2.566988e-10 -9.8404642e-11 7.1319012e-10 -198.1528 0 Loop time of 22.0644 on 1 procs for 1310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.152164882 -198.152801095 -198.152801095 Force two-norm initial, final = 0.313031 3.00213e-12 Force max component initial, final = 0.294071 2.2892e-12 Final line search alpha, max atom move = 1 2.2892e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.754 | 19.754 | 19.754 | 0.0 | 89.53 Neigh | 0.52921 | 0.52921 | 0.52921 | 0.0 | 2.40 Comm | 0.52775 | 0.52775 | 0.52775 | 0.0 | 2.39 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.018988 | 0.018988 | 0.018988 | 0.0 | 0.09 Other | | 1.234 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 114 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 : 558716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558716 -198.16823 -198.16823 -0.53930516 21.996151 6.6709965 -30.285063 -198.16823 0 558800 -198.16835 -198.16835 -0.47851377 -0.83925174 -0.77525775 0.17896818 -198.16835 0 558900 -198.16836 -198.16836 0.90663737 1.1832868 0.60641695 0.93020837 -198.16836 0 559000 -198.16836 -198.16836 -0.45230372 -0.5616221 -0.24013543 -0.55515362 -198.16836 0 559100 -198.16836 -198.16836 -0.00078294308 -0.00330774 -0.0038187438 0.0047776545 -198.16836 0 559200 -198.16836 -198.16836 -3.7623167e-05 -7.0128924e-05 -0.00025698298 0.00021424241 -198.16836 0 559268 -198.16836 -198.16836 -0.00022600447 -1.0156397e-05 -6.9222145e-05 -0.00059863488 -198.16836 0 Loop time of 9.36265 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168234432 -198.16835867 -198.16835867 Force two-norm initial, final = 0.12447 2.00997e-06 Force max component initial, final = 0.0971831 1.92116e-06 Final line search alpha, max atom move = 1 1.92116e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.233 | 8.233 | 8.233 | 0.0 | 87.93 Neigh | 0.38475 | 0.38475 | 0.38475 | 0.0 | 4.11 Comm | 0.10627 | 0.10627 | 0.10627 | 0.0 | 1.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.01 Other | | 0.6374 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 559268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559268 -198.16724 -198.16724 12.626985 0.27782347 23.918502 13.68463 -198.16724 0 559300 -198.16726 -198.16726 -0.030258846 -0.92884235 -1.2576435 2.0957093 -198.16726 0 559400 -198.16726 -198.16726 0.21145929 0.36809079 0.4130465 -0.14675941 -198.16726 0 559500 -198.16726 -198.16726 0.33609359 0.25780025 0.46666179 0.28381874 -198.16726 0 559600 -198.16726 -198.16726 0.13539013 0.12027459 -0.02513743 0.31103324 -198.16726 0 559700 -198.16726 -198.16726 0.024960325 0.05907498 -0.020207681 0.036013675 -198.16726 0 559800 -198.16726 -198.16726 0.016791975 0.028546186 -0.0099899361 0.031819676 -198.16726 0 559900 -198.16726 -198.16726 0.0013430269 -6.2403293e-05 -0.0013194451 0.0054109292 -198.16726 0 560000 -198.16726 -198.16726 0.0045000725 0.023294246 -0.010763137 0.00096910812 -198.16726 0 560068 -198.16726 -198.16726 4.9080008e-05 4.7223229e-05 4.9734046e-05 5.028275e-05 -198.16726 0 Loop time of 13.0593 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167240908 -198.167264051 -198.167264051 Force two-norm initial, final = 0.088833 3.84894e-07 Force max component initial, final = 0.0767527 1.61361e-07 Final line search alpha, max atom move = 1 1.61361e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.942 | 11.942 | 11.942 | 0.0 | 91.45 Neigh | 0.027039 | 0.027039 | 0.027039 | 0.0 | 0.21 Comm | 0.31814 | 0.31814 | 0.31814 | 0.0 | 2.44 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.038388 | 0.038388 | 0.038388 | 0.0 | 0.29 Other | | 0.7333 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 560068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560068 -198.14982 -198.14982 13.605547 -29.129451 25.345387 44.600705 -198.14982 0 560100 -198.14999 -198.14999 -5.8261617 -8.1950752 -3.7813989 -5.502011 -198.14999 0 560200 -198.15001 -198.15001 -0.27051015 -0.38316018 -0.30493141 -0.12343884 -198.15001 0 560300 -198.15001 -198.15001 -0.010634043 -0.024080636 -0.011233604 0.0034121111 -198.15001 0 560400 -198.15001 -198.15001 0.0015395504 0.00050205953 0.0013672646 0.0027493271 -198.15001 0 560500 -198.15001 -198.15001 -0.00029390091 -0.00022102209 -0.00054713686 -0.00011354377 -198.15001 0 560600 -198.15001 -198.15001 1.7437748e-07 7.9811895e-07 2.4316927e-07 -5.1815578e-07 -198.15001 0 560671 -198.15001 -198.15001 1.3061598e-10 -4.9677967e-10 1.207349e-09 -3.1872137e-10 -198.15001 0 Loop time of 10.214 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.149821414 -198.150010247 -198.150010247 Force two-norm initial, final = 0.191445 1.236e-11 Force max component initial, final = 0.143131 3.87446e-12 Final line search alpha, max atom move = 1 3.87446e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0524 | 9.0524 | 9.0524 | 0.0 | 88.63 Neigh | 0.32404 | 0.32404 | 0.32404 | 0.0 | 3.17 Comm | 0.17829 | 0.17829 | 0.17829 | 0.0 | 1.75 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.6579 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 560671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560671 -198.11777 -198.11777 14.148748 -47.360222 18.091332 71.715133 -198.11777 0 560700 -198.11823 -198.11823 -1.2528655 -0.67226165 -0.43741163 -2.6489233 -198.11823 0 560800 -198.11828 -198.11828 -0.030274456 -0.065823201 -0.06276592 0.037765753 -198.11828 0 560900 -198.11828 -198.11828 0.44617045 0.59571633 0.47635117 0.26644383 -198.11828 0 561000 -198.11828 -198.11828 0.00077177459 0.0037268105 -5.038106e-05 -0.0013611056 -198.11828 0 561100 -198.11828 -198.11828 0.00024729165 -0.00011665628 -0.0022213453 0.0030798766 -198.11828 0 561127 -198.11828 -198.11828 -9.4527925e-06 -9.5124023e-06 -1.2863017e-05 -5.9829585e-06 -198.11828 0 Loop time of 7.67916 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.117773225 -198.118284653 -198.118284653 Force two-norm initial, final = 0.286173 9.23991e-08 Force max component initial, final = 0.230165 4.12823e-08 Final line search alpha, max atom move = 1 4.12823e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7504 | 6.7504 | 6.7504 | 0.0 | 87.90 Neigh | 0.29484 | 0.29484 | 0.29484 | 0.0 | 3.84 Comm | 0.22657 | 0.22657 | 0.22657 | 0.0 | 2.95 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.4063 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 561127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561127 -198.07514 -198.07514 9.8574219 -73.566646 12.715984 90.422928 -198.07514 0 561200 -198.07595 -198.07595 -0.68070521 4.2004064 1.8174303 -8.0599523 -198.07595 0 561300 -198.07597 -198.07597 -0.22964268 -0.29884778 -0.26089598 -0.12918429 -198.07597 0 561400 -198.07597 -198.07597 0.14233446 0.1944362 0.14778901 0.084778192 -198.07597 0 561500 -198.07597 -198.07597 0.0061635124 -0.03765799 0.020686309 0.035462218 -198.07597 0 561600 -198.07597 -198.07597 0.00011903308 0.00090524235 -0.00041188163 -0.00013626149 -198.07597 0 Loop time of 8.40685 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 = -198.075135867 -198.07597145 -198.07597145 Force two-norm initial, final = 0.381895 3.37107e-06 Force max component initial, final = 0.290234 2.9067e-06 Final line search alpha, max atom move = 1 2.9067e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2216 | 7.2216 | 7.2216 | 0.0 | 85.90 Neigh | 0.6156 | 0.6156 | 0.6156 | 0.0 | 7.32 Comm | 0.19115 | 0.19115 | 0.19115 | 0.0 | 2.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.01 Other | | 0.3774 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 118 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 : 561600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561600 -198.0262 -198.0262 18.768407 -72.855991 20.219508 108.9417 -198.0262 0 561700 -198.02733 -198.02733 -1.0006041 -2.7444632 0.55855829 -0.81590727 -198.02733 0 561800 -198.02735 -198.02735 0.99849572 2.1121437 0.52391568 0.35942777 -198.02735 0 561900 -198.02735 -198.02735 -0.34605396 -0.54767782 -0.48737187 -0.0031122072 -198.02735 0 562000 -198.02735 -198.02735 0.016589781 0.026078962 0.071851065 -0.048160683 -198.02735 0 562100 -198.02735 -198.02735 -0.0012146624 -0.0010882464 -0.001057193 -0.0014985478 -198.02735 0 562200 -198.02735 -198.02735 5.1990237e-06 -4.226186e-06 4.8642497e-06 1.4959007e-05 -198.02735 0 562300 -198.02735 -198.02735 7.6734378e-07 2.6746512e-06 1.9464769e-06 -2.3190968e-06 -198.02735 0 562400 -198.02735 -198.02735 1.8356137e-09 -3.2117728e-09 1.0108661e-08 -1.3900468e-09 -198.02735 0 562500 -198.02735 -198.02735 -3.702562e-09 -2.2255801e-10 -8.6877489e-09 -2.1973791e-09 -198.02735 0 562562 -198.02735 -198.02735 -1.1983987e-10 1.4927971e-09 -4.8097631e-11 -1.8042191e-09 -198.02735 0 Loop time of 16.2488 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.026200875 -198.02735171 -198.02735171 Force two-norm initial, final = 0.432505 7.99284e-12 Force max component initial, final = 0.349698 5.79046e-12 Final line search alpha, max atom move = 1 5.79046e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 88.62 Neigh | 0.6682 | 0.6682 | 0.6682 | 0.0 | 4.11 Comm | 0.23636 | 0.23636 | 0.23636 | 0.0 | 1.45 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.01 Other | | 0.9421 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 562562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562562 -197.97488 -197.97488 20.124877 -78.843239 22.985251 116.23262 -197.97488 0 562600 -197.97606 -197.97606 1.8542714 0.54692504 3.1280509 1.8878382 -197.97606 0 562700 -197.97614 -197.97614 0.066228212 0.5732141 -0.32992228 -0.044607184 -197.97614 0 562800 -197.97614 -197.97614 0.055912005 -0.49149825 0.46581319 0.19342107 -197.97614 0 562900 -197.97614 -197.97614 0.015616399 0.013974298 0.018105177 0.014769721 -197.97614 0 563000 -197.97614 -197.97614 -4.5954462e-05 0.00013270729 -0.00023004862 -4.0522064e-05 -197.97614 0 563023 -197.97614 -197.97614 -5.7220287e-06 -1.1634821e-05 -2.3990914e-06 -3.1321734e-06 -197.97614 0 Loop time of 8.07146 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.97487562 -197.976144706 -197.976144706 Force two-norm initial, final = 0.463993 1.29541e-07 Force max component initial, final = 0.37315 3.73693e-08 Final line search alpha, max atom move = 0.5 1.86846e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1115 | 7.1115 | 7.1115 | 0.0 | 88.11 Neigh | 0.39812 | 0.39812 | 0.39812 | 0.0 | 4.93 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 1.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.01 Other | | 0.4333 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 563023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563023 -197.92531 -197.92531 25.449029 -67.430068 23.02012 120.75703 -197.92531 0 563100 -197.92653 -197.92653 -0.02186373 1.8355153 0.58783817 -2.4889446 -197.92653 0 563200 -197.92657 -197.92657 0.064164418 0.041129673 1.9150566e-05 0.15134443 -197.92657 0 563300 -197.92657 -197.92657 -0.0085766012 0.021676639 0.082344928 -0.12975137 -197.92657 0 563400 -197.92657 -197.92657 -0.012047858 -0.0063228755 -0.025598834 -0.0042218631 -197.92657 0 563500 -197.92657 -197.92657 0.00040512102 0.0002844703 -2.653858e-05 0.00095743132 -197.92657 0 563600 -197.92657 -197.92657 -0.0029495802 -0.0047687758 -0.0010259571 -0.0030540076 -197.92657 0 563700 -197.92657 -197.92657 1.3341982e-05 -5.6196e-05 0.00025748259 -0.00016126065 -197.92657 0 563800 -197.92657 -197.92657 -1.6577598e-07 -1.9136943e-06 -4.5533591e-06 5.9697255e-06 -197.92657 0 563893 -197.92657 -197.92657 4.2395827e-09 1.2082656e-08 5.8559933e-09 -5.2199011e-09 -197.92657 0 Loop time of 15.3974 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 = -197.925308824 -197.926573248 -197.926573248 Force two-norm initial, final = 0.457263 5.77657e-11 Force max component initial, final = 0.387729 3.88124e-11 Final line search alpha, max atom move = 1 3.88124e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.317 | 13.317 | 13.317 | 0.0 | 86.49 Neigh | 0.90249 | 0.90249 | 0.90249 | 0.0 | 5.86 Comm | 0.32987 | 0.32987 | 0.32987 | 0.0 | 2.14 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.14 Other | | 0.8257 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 175 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563893 -197.88044 -197.88044 26.480426 -56.315077 19.274403 116.48195 -197.88044 0 563900 -197.88115 -197.88115 -0.89125217 -11.657295 4.127697 4.8558411 -197.88115 0 564000 -197.88155 -197.88155 0.74846525 0.52178469 -0.55311096 2.276722 -197.88155 0 564100 -197.88157 -197.88157 -0.71676132 -0.38243408 -0.74617194 -1.0216779 -197.88157 0 564200 -197.88157 -197.88157 0.41142215 0.60824812 0.43074932 0.19526901 -197.88157 0 564300 -197.88157 -197.88157 0.074253815 0.10767677 0.044996825 0.070087854 -197.88157 0 564400 -197.88157 -197.88157 -0.086558815 -0.078897796 -0.084703708 -0.096074942 -197.88157 0 564500 -197.88157 -197.88157 -0.006217641 -0.0072769342 -0.010245263 -0.0011307255 -197.88157 0 564600 -197.88157 -197.88157 -5.4927428e-05 -0.00010609527 -0.00012453492 6.5847902e-05 -197.88157 0 564700 -197.88157 -197.88157 1.1544012e-07 2.6093657e-07 2.6614361e-07 -1.8075982e-07 -197.88157 0 564800 -197.88157 -197.88157 -2.3322435e-07 1.0271776e-07 -1.4397493e-06 6.3735844e-07 -197.88157 0 564900 -197.88157 -197.88157 3.8014614e-07 4.9123536e-07 -2.5661894e-07 9.0582199e-07 -197.88157 0 565000 -197.88157 -197.88157 1.8244067e-09 9.3620091e-09 -8.0451732e-09 4.1563842e-09 -197.88157 0 565100 -197.88157 -197.88157 1.8631719e-09 1.8880955e-08 -3.593022e-09 -9.6984176e-09 -197.88157 0 565200 -197.88157 -197.88157 3.1449601e-10 2.1123226e-10 1.2062565e-09 -4.740007e-10 -197.88157 0 565238 -197.88157 -197.88157 1.8823334e-10 7.9210204e-11 2.5913058e-10 2.2635923e-10 -197.88157 0 Loop time of 22.5159 on 1 procs for 1345 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 = -197.880444422 -197.881574939 -197.881574939 Force two-norm initial, final = 0.426496 1.87587e-12 Force max component initial, final = 0.374069 8.32291e-13 Final line search alpha, max atom move = 1 8.32291e-13 Iterations, force evaluations = 1345 2689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 89.38 Neigh | 0.61852 | 0.61852 | 0.61852 | 0.0 | 2.75 Comm | 0.4775 | 0.4775 | 0.4775 | 0.0 | 2.12 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.01 Other | | 1.293 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 136 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 : 565238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565238 -197.84266 -197.84266 17.385657 -55.956641 15.032812 93.080801 -197.84266 0 565300 -197.84337 -197.84337 1.6151895 4.3658192 1.9583627 -1.4786132 -197.84337 0 565400 -197.84341 -197.84341 1.5494252 0.064885137 1.6838652 2.8995253 -197.84341 0 565500 -197.84342 -197.84342 -0.18231967 -0.16206262 0.38196509 -0.76686148 -197.84342 0 565600 -197.84342 -197.84342 -0.72458458 -0.40797902 -0.71950901 -1.0462657 -197.84342 0 565700 -197.84342 -197.84342 -0.017124158 -0.028169452 -0.027392548 0.0041895258 -197.84342 0 565800 -197.84342 -197.84342 -0.0027515883 -0.014646408 -0.013958096 0.020349739 -197.84342 0 565900 -197.84342 -197.84342 -0.0011612365 -0.0045905831 -0.0038895996 0.0049964732 -197.84342 0 566000 -197.84342 -197.84342 9.8030841e-05 -0.00029678596 -9.8915394e-05 0.00068979388 -197.84342 0 566100 -197.84342 -197.84342 1.1263441e-07 9.3316031e-08 1.243391e-07 1.2024811e-07 -197.84342 0 566200 -197.84342 -197.84342 -1.0908414e-08 -3.7011383e-09 -6.0983214e-09 -2.2925783e-08 -197.84342 0 566205 -197.84342 -197.84342 8.1176802e-09 -4.9368296e-10 1.443764e-08 1.0409084e-08 -197.84342 0 Loop time of 16.8694 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.842663802 -197.843420749 -197.843420749 Force two-norm initial, final = 0.357486 7.54708e-11 Force max component initial, final = 0.29899 4.63785e-11 Final line search alpha, max atom move = 1 4.63785e-11 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 85.62 Neigh | 1.0275 | 1.0275 | 1.0275 | 0.0 | 6.09 Comm | 0.34092 | 0.34092 | 0.34092 | 0.0 | 2.02 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 1.054 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566205 -197.81346 -197.81346 34.557131 -33.806668 22.856275 114.62179 -197.81346 0 566300 -197.81414 -197.81414 1.7898709 -1.6203091 3.1212287 3.8686931 -197.81414 0 566400 -197.81417 -197.81417 0.57518522 1.0181356 1.2529814 -0.54556134 -197.81417 0 566500 -197.81417 -197.81417 0.24306966 0.46144732 -0.19141655 0.45917819 -197.81417 0 566600 -197.81417 -197.81417 0.050180874 -0.079331967 0.031642867 0.19823172 -197.81417 0 566700 -197.81417 -197.81417 -0.010003529 0.019339558 0.25924361 -0.30859375 -197.81417 0 566800 -197.81417 -197.81417 -0.084567266 -0.10093027 -0.28847303 0.1357015 -197.81417 0 566900 -197.81417 -197.81417 -0.040977361 -0.04113649 -0.094744903 0.012949309 -197.81417 0 567000 -197.81417 -197.81417 -0.0092304987 -0.016220804 -0.022021594 0.010550902 -197.81417 0 567070 -197.81417 -197.81417 0.00025828012 0.0085074998 -0.003282714 -0.0044499454 -197.81417 0 Loop time of 14.9937 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.813456076 -197.814172988 -197.814172988 Force two-norm initial, final = 0.394322 3.2655e-05 Force max component initial, final = 0.368237 2.73421e-05 Final line search alpha, max atom move = 1 2.73421e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.19 | 13.19 | 13.19 | 0.0 | 87.97 Neigh | 0.78575 | 0.78575 | 0.78575 | 0.0 | 5.24 Comm | 0.26342 | 0.26342 | 0.26342 | 0.0 | 1.76 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.01 Other | | 0.7524 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 168 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567070 -197.79543 -197.79543 11.112697 -36.63565 10.010889 59.962852 -197.79543 0 567100 -197.79568 -197.79568 -0.29712925 -3.3891681 2.2492248 0.24855555 -197.79568 0 567200 -197.79571 -197.79571 -0.80727775 -1.0823169 -0.048201576 -1.2913148 -197.79571 0 567300 -197.79571 -197.79571 -0.20633971 0.37400793 0.56020997 -1.553237 -197.79571 0 567400 -197.79571 -197.79571 1.1571364 0.45808755 1.584423 1.4288986 -197.79571 0 567500 -197.79571 -197.79571 0.0049603483 -0.1969982 0.096533657 0.11534559 -197.79571 0 567600 -197.79571 -197.79571 -0.0027977487 0.0028895626 -0.0040823138 -0.0072004948 -197.79571 0 567700 -197.79571 -197.79571 0.00050797218 0.001333812 0.00039565766 -0.00020555309 -197.79571 0 567794 -197.79571 -197.79571 5.3054625e-07 3.4245448e-07 6.7459267e-07 5.7459161e-07 -197.79571 0 Loop time of 12.067 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.795429066 -197.795712569 -197.795712569 Force two-norm initial, final = 0.230416 4.89459e-08 Force max component initial, final = 0.192687 1.29224e-08 Final line search alpha, max atom move = 0.5 6.46122e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 91.28 Neigh | 0.21919 | 0.21919 | 0.21919 | 0.0 | 1.82 Comm | 0.21549 | 0.21549 | 0.21549 | 0.0 | 1.79 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 0.6156 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 567794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567794 -197.78855 -197.78855 5.5809144 -7.6422371 3.3280854 21.056895 -197.78855 0 567800 -197.78858 -197.78858 1.4169912 1.4331851 0.90678168 1.9110067 -197.78858 0 567900 -197.7886 -197.7886 -0.040379008 -0.1337502 0.18404046 -0.17142728 -197.7886 0 568000 -197.7886 -197.7886 0.28838074 0.6029444 0.21661636 0.045581466 -197.7886 0 568100 -197.7886 -197.7886 0.0057190623 0.041848813 0.0067918592 -0.031483485 -197.7886 0 568200 -197.7886 -197.7886 0.00017628904 0.00026868352 0.00016566244 9.4521151e-05 -197.7886 0 568300 -197.7886 -197.7886 5.3337989e-08 3.8574539e-08 4.9983833e-08 7.1455596e-08 -197.7886 0 568312 -197.7886 -197.7886 9.8375769e-09 -2.1979258e-08 -1.0322465e-08 6.1814453e-08 -197.7886 0 Loop time of 8.56769 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 = -197.788554023 -197.788598143 -197.788598143 Force two-norm initial, final = 0.0744007 2.16591e-10 Force max component initial, final = 0.0676729 1.98658e-10 Final line search alpha, max atom move = 1 1.98658e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.966 | 7.966 | 7.966 | 0.0 | 92.98 Neigh | 0.093924 | 0.093924 | 0.093924 | 0.0 | 1.10 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 1.47 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.3803 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 568312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568312 -197.79154 -197.79154 1.3013696 3.0472471 -1.1670713 2.0239329 -197.79154 0 568400 -197.79154 -197.79154 -0.080557353 -0.016164471 -0.13585098 -0.08965661 -197.79154 0 568500 -197.79154 -197.79154 -0.022622748 -0.0017468999 -0.075925948 0.0098046027 -197.79154 0 568600 -197.79154 -197.79154 -0.020391182 -0.017910914 0.0015676066 -0.04483024 -197.79154 0 568700 -197.79154 -197.79154 -0.0066954443 -0.012935301 -0.0048142511 -0.0023367802 -197.79154 0 568800 -197.79154 -197.79154 -1.1399913e-05 0.00019728239 -0.00013505345 -9.6428681e-05 -197.79154 0 568900 -197.79154 -197.79154 -1.1127027e-07 -1.2098668e-07 2.2624633e-08 -2.3544876e-07 -197.79154 0 569000 -197.79154 -197.79154 5.8718739e-09 1.3619697e-08 9.4513709e-09 -5.4554463e-09 -197.79154 0 569100 -197.79154 -197.79154 3.1806189e-09 1.0061607e-08 3.5923541e-09 -4.1121041e-09 -197.79154 0 569148 -197.79154 -197.79154 1.8223731e-09 4.2271745e-09 1.385506e-10 1.1013942e-09 -197.79154 0 Loop time of 13.6871 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.791536596 -197.791540666 -197.791540666 Force two-norm initial, final = 0.0137644 1.42653e-11 Force max component initial, final = 0.00979367 1.35859e-11 Final line search alpha, max atom move = 1 1.35859e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.767 | 12.767 | 12.767 | 0.0 | 93.28 Neigh | 0.0031607 | 0.0031607 | 0.0031607 | 0.0 | 0.02 Comm | 0.27556 | 0.27556 | 0.27556 | 0.0 | 2.01 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.15 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.01 Other | | 0.6186 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 569148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569148 -197.80503 -197.80503 -3.4311226 13.584491 -6.2597943 -17.618064 -197.80503 0 569200 -197.80509 -197.80509 0.23696195 0.17615481 0.20810732 0.32662372 -197.80509 0 569300 -197.80509 -197.80509 -0.067045594 -0.07349493 -0.00015044103 -0.12749141 -197.80509 0 569400 -197.80509 -197.80509 0.022064101 0.065864748 0.011322301 -0.010994745 -197.80509 0 569500 -197.80509 -197.80509 9.8756073e-05 -0.00012221539 -0.00082968692 0.0012481705 -197.80509 0 569578 -197.80509 -197.80509 -6.4124376e-08 2.0607245e-05 -8.6685925e-06 -1.2131026e-05 -197.80509 0 Loop time of 7.16017 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.805029557 -197.805092296 -197.805092296 Force two-norm initial, final = 0.0767148 1.74128e-07 Force max component initial, final = 0.0566238 6.62261e-08 Final line search alpha, max atom move = 0.5 3.3113e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5299 | 6.5299 | 6.5299 | 0.0 | 91.20 Neigh | 0.15767 | 0.15767 | 0.15767 | 0.0 | 2.20 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 2.04 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.3253 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 569578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569578 -197.82865 -197.82865 1.0585828 44.126554 -8.5227031 -32.428103 -197.82865 0 569600 -197.82883 -197.82883 -1.7735542 -2.077107 0.4318641 -3.6754197 -197.82883 0 569700 -197.82886 -197.82886 0.43553628 -0.18781316 -0.60538702 2.099809 -197.82886 0 569800 -197.82886 -197.82886 0.82745586 0.87683683 0.82516617 0.78036457 -197.82886 0 569900 -197.82886 -197.82886 -0.75872495 -0.68933223 -0.68618344 -0.90065917 -197.82886 0 570000 -197.82886 -197.82886 -0.29926634 -0.32100577 -0.25275579 -0.32403746 -197.82886 0 570100 -197.82886 -197.82886 0.0067585161 -0.010036368 -0.0031396493 0.033451565 -197.82886 0 570200 -197.82886 -197.82886 0.005414639 0.0028076236 0.0058816838 0.0075546097 -197.82886 0 570300 -197.82886 -197.82886 0.00052921207 0.00058170922 0.00058458363 0.00042134336 -197.82886 0 570370 -197.82886 -197.82886 -2.5058348e-09 6.3620413e-08 -6.2401188e-08 -8.7367288e-09 -197.82886 0 Loop time of 13.1068 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.828645476 -197.82886432 -197.82886432 Force two-norm initial, final = 0.181394 1.3497e-09 Force max component initial, final = 0.141817 2.98574e-10 Final line search alpha, max atom move = 1 2.98574e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 92.06 Neigh | 0.090822 | 0.090822 | 0.090822 | 0.0 | 0.69 Comm | 0.25864 | 0.25864 | 0.25864 | 0.0 | 1.97 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 0.6891 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 570370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570370 -197.86094 -197.86094 -14.657626 44.636066 -12.097738 -76.511205 -197.86094 0 570400 -197.86139 -197.86139 6.7974889 3.6116469 10.047458 6.7333619 -197.86139 0 570500 -197.86149 -197.86149 -0.031992114 5.7270334 -0.66119072 -5.161819 -197.86149 0 570600 -197.86149 -197.86149 -0.72620511 -0.56818415 -0.50714036 -1.1032908 -197.86149 0 570700 -197.86149 -197.86149 0.23428093 0.24022849 0.2551132 0.20750112 -197.86149 0 570800 -197.86149 -197.86149 -0.19346714 -0.24130934 -0.22423012 -0.11486198 -197.86149 0 570900 -197.86149 -197.86149 0.0077997776 0.010653935 0.012172264 0.00057313392 -197.86149 0 570906 -197.86149 -197.86149 0.0017382333 0.0015877132 0.0015253361 0.0021016506 -197.86149 0 Loop time of 9.3855 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.860935275 -197.861492489 -197.861492489 Force two-norm initial, final = 0.291637 1.30677e-05 Force max component initial, final = 0.245895 6.75463e-06 Final line search alpha, max atom move = 1 6.75463e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0852 | 8.0852 | 8.0852 | 0.0 | 86.15 Neigh | 0.53448 | 0.53448 | 0.53448 | 0.0 | 5.69 Comm | 0.23127 | 0.23127 | 0.23127 | 0.0 | 2.46 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.5332 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 570906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570906 -197.90089 -197.90089 -17.752804 56.223523 -15.336006 -94.145929 -197.90089 0 571000 -197.90173 -197.90173 2.2742618 8.0013597 -3.7207218 2.5421475 -197.90173 0 571100 -197.90174 -197.90174 -0.065206823 -0.041491611 -0.035530929 -0.11859793 -197.90174 0 571200 -197.90174 -197.90174 -0.1959553 -0.32665945 -0.29046441 0.02925797 -197.90174 0 571300 -197.90174 -197.90174 -0.0058959715 0.02183088 0.01502313 -0.054541925 -197.90174 0 571400 -197.90174 -197.90174 -0.067685073 -0.096106226 -0.10433543 -0.0026135587 -197.90174 0 571500 -197.90174 -197.90174 0.084171758 0.11270337 0.017395843 0.12241606 -197.90174 0 571600 -197.90174 -197.90174 0.00030569408 0.011607676 0.011791423 -0.022482017 -197.90174 0 571681 -197.90174 -197.90174 -0.00010832909 -0.0001026054 -0.00011062979 -0.00011175207 -197.90174 0 Loop time of 12.9937 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.900893173 -197.901741135 -197.901741135 Force two-norm initial, final = 0.361128 6.73144e-07 Force max component initial, final = 0.302515 3.5912e-07 Final line search alpha, max atom move = 1 3.5912e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 88.05 Neigh | 0.37667 | 0.37667 | 0.37667 | 0.0 | 2.90 Comm | 0.34675 | 0.34675 | 0.34675 | 0.0 | 2.67 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.01 Other | | 0.8276 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 571681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571681 -197.94694 -197.94694 -35.377034 51.45504 -21.623993 -135.96215 -197.94694 0 571700 -197.948 -197.948 0.39282028 -5.1109068 7.1550496 -0.86568195 -197.948 0 571800 -197.94824 -197.94824 -1.9971365 -4.2875475 5.878731 -7.5825931 -197.94824 0 571900 -197.94825 -197.94825 0.063290885 -0.49437771 0.53580108 0.14844929 -197.94825 0 572000 -197.94825 -197.94825 -0.062565452 -0.056008408 -0.088651483 -0.043036463 -197.94825 0 572100 -197.94825 -197.94825 5.8783368e-06 4.6732999e-05 -5.8898619e-06 -2.3208126e-05 -197.94825 0 572200 -197.94825 -197.94825 1.2944717e-07 8.9037838e-08 5.4186403e-07 -2.4256035e-07 -197.94825 0 572227 -197.94825 -197.94825 -1.9490261e-08 9.3724689e-12 5.1954835e-08 -1.1043499e-07 -197.94825 0 Loop time of 9.47817 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.946943902 -197.948248293 -197.948248293 Force two-norm initial, final = 0.477878 1.20601e-09 Force max component initial, final = 0.436806 3.54836e-10 Final line search alpha, max atom move = 0.5 1.77418e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3105 | 8.3105 | 8.3105 | 0.0 | 87.68 Neigh | 0.50627 | 0.50627 | 0.50627 | 0.0 | 5.34 Comm | 0.1976 | 0.1976 | 0.1976 | 0.0 | 2.08 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.01 Other | | 0.4625 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 96 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 : 572227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572227 -197.99647 -197.99647 -33.449696 58.19134 -21.517047 -137.02338 -197.99647 0 572300 -197.99786 -197.99786 -1.7688835 -2.0727874 -0.46443541 -2.7694276 -197.99786 0 572400 -197.99789 -197.99789 0.41949968 -0.002305581 1.8457781 -0.58497346 -197.99789 0 572500 -197.99789 -197.99789 -0.029805807 -0.0023543227 -0.022253514 -0.064809586 -197.99789 0 572600 -197.99789 -197.99789 0.0047389563 -0.0013270222 -0.0026140082 0.018157899 -197.99789 0 572700 -197.99789 -197.99789 0.017548732 -0.018971572 0.016077254 0.055540513 -197.99789 0 572800 -197.99789 -197.99789 0.0055079351 0.0026034941 0.0049862359 0.0089340755 -197.99789 0 572900 -197.99789 -197.99789 0.0038448772 0.00045384293 0.0014098787 0.0096709099 -197.99789 0 573000 -197.99789 -197.99789 -0.00036844643 0.00090071214 0.00059396582 -0.0026000173 -197.99789 0 573003 -197.99789 -197.99789 -9.6023513e-05 -0.00012811188 -0.00011682597 -4.3132689e-05 -197.99789 0 Loop time of 13.3407 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.996467503 -197.997894725 -197.997894725 Force two-norm initial, final = 0.489374 1.13749e-06 Force max component initial, final = 0.440108 4.11286e-07 Final line search alpha, max atom move = 0.5 2.05643e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 90.41 Neigh | 0.44291 | 0.44291 | 0.44291 | 0.0 | 3.32 Comm | 0.24299 | 0.24299 | 0.24299 | 0.0 | 1.82 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.01 Other | | 0.5918 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 114 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 : 573003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573003 -198.04643 -198.04643 -27.452812 70.189825 -24.043291 -128.50497 -198.04643 0 573100 -198.04781 -198.04781 -3.7733969 -6.2371602 2.1472419 -7.2302726 -198.04781 0 573200 -198.04784 -198.04784 -0.208279 0.10002121 0.054377692 -0.7792359 -198.04784 0 573300 -198.04784 -198.04784 -0.23646579 -0.29217857 -0.17296977 -0.24424902 -198.04784 0 573400 -198.04784 -198.04784 -0.038825484 -0.014960442 -0.064098278 -0.037417731 -198.04784 0 573500 -198.04784 -198.04784 0.049821402 0.076218566 0.0016649892 0.071580651 -198.04784 0 573528 -198.04784 -198.04784 0.020096522 0.010542811 0.019439986 0.030306768 -198.04784 0 Loop time of 9.18867 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.046427206 -198.047836993 -198.047836993 Force two-norm initial, final = 0.482749 0.000123622 Force max component initial, final = 0.412645 9.73355e-05 Final line search alpha, max atom move = 1 9.73355e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7693 | 7.7693 | 7.7693 | 0.0 | 84.55 Neigh | 0.62015 | 0.62015 | 0.62015 | 0.0 | 6.75 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 1.57 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.01 Other | | 0.6538 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23253 ave 23253 max 23253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23253 Ave neighs/atom = 200.457 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 : 573528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573528 -198.09257 -198.09257 -25.493434 68.593818 -26.053718 -119.0204 -198.09257 0 573600 -198.09375 -198.09375 0.79601406 -0.73135355 -1.5142625 4.6336583 -198.09375 0 573700 -198.0938 -198.0938 -2.2945512 -3.3908089 -3.1986737 -0.29417113 -198.0938 0 573800 -198.09381 -198.09381 -1.2636597 -0.2760475 -0.65043471 -2.864497 -198.09381 0 573900 -198.09381 -198.09381 -0.033564 0.053102633 -0.048213278 -0.10558135 -198.09381 0 574000 -198.09381 -198.09381 0.039542603 0.09237755 0.028449294 -0.0021990343 -198.09381 0 574100 -198.09381 -198.09381 -0.0026453747 -0.14067008 0.043616828 0.089117125 -198.09381 0 574200 -198.09381 -198.09381 -0.1173623 -0.1312848 -0.19308874 -0.027713372 -198.09381 0 574300 -198.09381 -198.09381 -0.0029016084 0.00026560384 -0.027837795 0.018867366 -198.09381 0 574400 -198.09381 -198.09381 -4.4830365e-06 7.4003949e-05 4.4768226e-05 -0.00013222129 -198.09381 0 574500 -198.09381 -198.09381 1.5045531e-05 -8.4517891e-06 7.7465389e-05 -2.3877006e-05 -198.09381 0 574600 -198.09381 -198.09381 -5.653025e-07 -4.4030582e-07 -7.0333166e-07 -5.5227001e-07 -198.09381 0 574700 -198.09381 -198.09381 -1.0384369e-09 -1.4316975e-09 -4.5764739e-10 -1.2259657e-09 -198.09381 0 574800 -198.09381 -198.09381 6.7505903e-10 -2.9761042e-10 4.4821888e-10 1.8745686e-09 -198.09381 0 574801 -198.09381 -198.09381 5.0916816e-10 1.0312247e-09 4.2705365e-10 6.9226108e-11 -198.09381 0 Loop time of 22.3591 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.092566645 -198.093811009 -198.093811009 Force two-norm initial, final = 0.454621 4.02347e-12 Force max component initial, final = 0.382109 3.30898e-12 Final line search alpha, max atom move = 1 3.30898e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 86.80 Neigh | 1.4414 | 1.4414 | 1.4414 | 0.0 | 6.45 Comm | 0.46013 | 0.46013 | 0.46013 | 0.0 | 2.06 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0025656 | 0.0025656 | 0.0025656 | 0.0 | 0.01 Other | | 1.048 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 292 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574801 -198.13138 -198.13138 -25.40109 55.184419 -23.445811 -107.94188 -198.13138 0 574900 -198.13226 -198.13226 5.9852306 7.2534133 5.3657344 5.336544 -198.13226 0 575000 -198.13228 -198.13228 0.57779067 0.58437146 0.61409411 0.53490642 -198.13228 0 575100 -198.13228 -198.13228 -0.049391714 0.11122462 0.098156443 -0.35755621 -198.13228 0 575200 -198.13228 -198.13228 -0.0089783684 -0.020445102 0.047472817 -0.05396282 -198.13228 0 575300 -198.13228 -198.13228 -0.0095125052 -0.012715908 -0.0093498424 -0.0064717656 -198.13228 0 575400 -198.13228 -198.13228 -0.00022338499 0.00048040522 0.00027153374 -0.0014220939 -198.13228 0 575408 -198.13228 -198.13228 -5.9323064e-05 4.2908147e-05 -0.0001795618 -4.1315541e-05 -198.13228 0 Loop time of 10.659 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.13138163 -198.132283217 -198.132283217 Force two-norm initial, final = 0.400899 8.35013e-07 Force max component initial, final = 0.346476 5.76345e-07 Final line search alpha, max atom move = 1 5.76345e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2637 | 9.2637 | 9.2637 | 0.0 | 86.91 Neigh | 0.61392 | 0.61392 | 0.61392 | 0.0 | 5.76 Comm | 0.25577 | 0.25577 | 0.25577 | 0.0 | 2.40 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.01 Other | | 0.5242 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 575408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575408 -198.15848 -198.15848 -11.342941 42.344318 -15.800066 -60.573075 -198.15848 0 575500 -198.15885 -198.15885 0.80506391 1.4612192 2.5834533 -1.6294807 -198.15885 0 575600 -198.15886 -198.15886 -0.24593939 -0.18180093 -0.13679123 -0.419226 -198.15886 0 575700 -198.15886 -198.15886 -0.19804802 -0.29104176 -0.13801343 -0.16508888 -198.15886 0 575800 -198.15886 -198.15886 0.0012063299 -0.011232234 0.014651365 0.00019985896 -198.15886 0 575900 -198.15886 -198.15886 -0.00011893229 0.0064749978 0.0052824022 -0.012114197 -198.15886 0 576000 -198.15886 -198.15886 0.025798436 0.021810573 0.026792985 0.02879175 -198.15886 0 576100 -198.15886 -198.15886 0.0014737323 0.0097784044 -0.014013546 0.0086563385 -198.15886 0 576129 -198.15886 -198.15886 0.0016827015 -0.0003558115 0.0033191166 0.0020847996 -198.15886 0 Loop time of 12.3666 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158484946 -198.158856708 -198.158856708 Force two-norm initial, final = 0.246011 1.81245e-05 Force max component initial, final = 0.194397 1.06523e-05 Final line search alpha, max atom move = 1 1.06523e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 86.45 Neigh | 0.65012 | 0.65012 | 0.65012 | 0.0 | 5.26 Comm | 0.30117 | 0.30117 | 0.30117 | 0.0 | 2.44 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.01 Other | | 0.7225 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 108 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 : 576129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576129 -198.17032 -198.17032 -13.972985 19.648026 -13.212343 -48.354639 -198.17032 0 576200 -198.17047 -198.17047 -3.4705744 -3.7003993 -2.1671352 -4.5441888 -198.17047 0 576300 -198.17048 -198.17048 0.96424499 0.6311539 1.1393953 1.1221858 -198.17048 0 576400 -198.17048 -198.17048 -0.51733991 -0.53637368 -0.44702695 -0.56861911 -198.17048 0 576500 -198.17048 -198.17048 -0.27721587 1.0658207 -2.071643 0.17417473 -198.17048 0 576600 -198.17048 -198.17048 0.067728101 0.11776549 -0.046038873 0.13145769 -198.17048 0 576700 -198.17048 -198.17048 0.026975734 0.13731977 -0.24113001 0.18473744 -198.17048 0 576800 -198.17048 -198.17048 -0.016365448 -0.0054698258 -0.035148639 -0.0084778776 -198.17048 0 576900 -198.17048 -198.17048 0.00087357806 -0.00073152274 -0.0019861549 0.0053384119 -198.17048 0 577000 -198.17048 -198.17048 -0.00092940763 -0.0007538101 -0.0026915231 0.00065711029 -198.17048 0 577100 -198.17048 -198.17048 -0.002615402 -0.0036043386 -0.0020341125 -0.0022077549 -198.17048 0 577200 -198.17048 -198.17048 -8.5455265e-05 -9.8832045e-05 -5.4670691e-05 -0.00010286306 -198.17048 0 577242 -198.17048 -198.17048 -9.5689913e-07 -1.3073258e-06 5.1612478e-07 -2.0794964e-06 -198.17048 0 Loop time of 18.6111 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.170315409 -198.170483411 -198.170483411 Force two-norm initial, final = 0.174123 8.42837e-08 Force max component initial, final = 0.155173 1.70362e-08 Final line search alpha, max atom move = 0.5 8.51809e-09 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.944 | 16.944 | 16.944 | 0.0 | 91.05 Neigh | 0.35426 | 0.35426 | 0.35426 | 0.0 | 1.90 Comm | 0.38729 | 0.38729 | 0.38729 | 0.0 | 2.08 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.0023084 | 0.0023084 | 0.0023084 | 0.0 | 0.01 Other | | 0.9223 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 577242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577242 -198.1652 -198.1652 8.422491 10.951434 -2.3268098 16.642849 -198.1652 0 577300 -198.16524 -198.16524 0.3821385 -0.016388745 1.2438021 -0.080997836 -198.16524 0 577400 -198.16524 -198.16524 -0.32689757 -0.43680429 -0.30872902 -0.23515939 -198.16524 0 577500 -198.16524 -198.16524 -0.45133728 -0.29731773 -0.063738619 -0.99295548 -198.16524 0 577600 -198.16524 -198.16524 -0.0094093829 -0.014008387 -0.010503097 -0.0037166653 -198.16524 0 577700 -198.16524 -198.16524 0.013925368 0.016664509 0.044425955 -0.019314358 -198.16524 0 577800 -198.16524 -198.16524 7.3862928e-05 0.00019255153 0.00031498728 -0.00028595002 -198.16524 0 577900 -198.16524 -198.16524 4.5006532e-06 5.8713601e-05 3.4946821e-06 -4.8706323e-05 -198.16524 0 577909 -198.16524 -198.16524 -1.5114339e-06 -9.221022e-06 -5.9976912e-06 1.0684411e-05 -198.16524 0 Loop time of 11.079 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165202703 -198.165244177 -198.165244177 Force two-norm initial, final = 0.065538 1.43624e-07 Force max component initial, final = 0.0534033 3.42843e-08 Final line search alpha, max atom move = 1 3.42843e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8835 | 9.8835 | 9.8835 | 0.0 | 89.21 Neigh | 0.053131 | 0.053131 | 0.053131 | 0.0 | 0.48 Comm | 0.27201 | 0.27201 | 0.27201 | 0.0 | 2.46 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.042087 | 0.042087 | 0.042087 | 0.0 | 0.38 Other | | 0.828 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 577909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577909 -198.1434 -198.1434 15.541497 -10.897859 3.1481695 54.374181 -198.1434 0 578000 -198.14366 -198.14366 -0.63201037 0.11309785 -0.02857597 -1.980553 -198.14366 0 578100 -198.14367 -198.14367 0.19700236 0.30039445 0.1263967 0.16421592 -198.14367 0 578200 -198.14367 -198.14367 0.011876663 -0.0076891656 -0.0081111511 0.051430307 -198.14367 0 578300 -198.14367 -198.14367 0.0044783094 -0.0043399275 0.015463409 0.0023114471 -198.14367 0 578361 -198.14367 -198.14367 -0.00012511511 -6.3952704e-05 -0.0010758027 0.00076441005 -198.14367 0 Loop time of 8.06178 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.143402817 -198.143666805 -198.143666805 Force two-norm initial, final = 0.181654 5.81511e-06 Force max component initial, final = 0.174484 3.45245e-06 Final line search alpha, max atom move = 1 3.45245e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7653 | 6.7653 | 6.7653 | 0.0 | 83.92 Neigh | 0.60435 | 0.60435 | 0.60435 | 0.0 | 7.50 Comm | 0.18682 | 0.18682 | 0.18682 | 0.0 | 2.32 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.01 Other | | 0.5043 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 126 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 : 578361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578361 -198.10708 -198.10708 15.892216 -39.135463 4.7439796 82.06813 -198.10708 0 578400 -198.10769 -198.10769 2.5504935 -2.0882812 1.8125561 7.9272055 -198.10769 0 578500 -198.10773 -198.10773 -0.31167876 -0.59165764 -0.42975517 0.086376539 -198.10773 0 578600 -198.10773 -198.10773 -0.05850602 -0.18537291 0.33131099 -0.32145614 -198.10773 0 578700 -198.10773 -198.10773 0.25450411 0.31607425 -0.073869001 0.52130708 -198.10773 0 578800 -198.10773 -198.10773 0.011817584 -0.051212041 0.072733393 0.013931401 -198.10773 0 578900 -198.10773 -198.10773 0.00012096506 0.0085428547 -0.008883734 0.00070377449 -198.10773 0 579000 -198.10773 -198.10773 -0.00039047075 -0.0017438277 0.00090544931 -0.00033303384 -198.10773 0 579100 -198.10773 -198.10773 0.00034074227 0.00023267337 0.00045161458 0.00033793887 -198.10773 0 579200 -198.10773 -198.10773 1.2686321e-07 1.668686e-07 6.4551876e-08 1.4916915e-07 -198.10773 0 579300 -198.10773 -198.10773 2.5407447e-10 1.5121679e-09 -8.2578981e-11 -6.6736553e-10 -198.10773 0 579378 -198.10773 -198.10773 -2.3015252e-11 1.910966e-10 -2.0849479e-10 -5.164756e-11 -198.10773 0 Loop time of 16.9508 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107078572 -198.107730436 -198.107730436 Force two-norm initial, final = 0.297639 1.55868e-12 Force max component initial, final = 0.263378 6.69143e-13 Final line search alpha, max atom move = 1 6.69143e-13 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 91.03 Neigh | 0.26896 | 0.26896 | 0.26896 | 0.0 | 1.59 Comm | 0.29733 | 0.29733 | 0.29733 | 0.0 | 1.75 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.13 Other | | 0.9316 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 579378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579378 -198.05913 -198.05913 21.376582 -54.769039 9.246826 109.65196 -198.05913 0 579400 -198.06012 -198.06012 -0.92372754 -1.7691511 0.6839543 -1.6859859 -198.06012 0 579500 -198.06025 -198.06025 0.556021 -0.13396903 0.67984362 1.1221884 -198.06025 0 579600 -198.06025 -198.06025 -0.35786082 -0.33456459 -0.33952653 -0.39949135 -198.06025 0 579700 -198.06025 -198.06025 -0.063836716 -0.095079683 0.0030260659 -0.09945653 -198.06025 0 579800 -198.06025 -198.06025 -0.0029648658 -0.0011276581 -0.0033636226 -0.0044033168 -198.06025 0 579900 -198.06025 -198.06025 -4.36467e-06 4.0368819e-05 1.0599508e-05 -6.4062336e-05 -198.06025 0 579965 -198.06025 -198.06025 9.4513132e-09 1.0181665e-07 1.1129963e-07 -1.8476235e-07 -198.06025 0 Loop time of 10.0428 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.059134355 -198.060251773 -198.060251773 Force two-norm initial, final = 0.401502 8.95684e-10 Force max component initial, final = 0.351938 5.92913e-10 Final line search alpha, max atom move = 1 5.92913e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0236 | 9.0236 | 9.0236 | 0.0 | 89.85 Neigh | 0.33802 | 0.33802 | 0.33802 | 0.0 | 3.37 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 1.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.571 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 579965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579965 -198.00385 -198.00385 16.042621 -74.638735 1.6931074 121.07349 -198.00385 0 580000 -198.00512 -198.00512 -3.4130604 -3.1518438 -10.471942 3.3846045 -198.00512 0 580100 -198.00527 -198.00527 -1.3455536 -2.9155349 -3.7628087 2.6416828 -198.00527 0 580200 -198.0053 -198.0053 3.2324669 2.6137134 2.7980297 4.2856574 -198.0053 0 580300 -198.00532 -198.00532 -0.15604798 0.13278545 0.23867143 -0.83960082 -198.00532 0 580400 -198.00532 -198.00532 0.16717889 -0.14079608 0.062653512 0.57967924 -198.00532 0 580500 -198.00532 -198.00532 0.051497891 0.10161676 0.043196521 0.0096803927 -198.00532 0 580600 -198.00532 -198.00532 -0.014905857 0.0090562768 -0.12691417 0.073140322 -198.00532 0 580700 -198.00532 -198.00532 -0.00028817042 0.0033182627 -0.0042322669 4.9493043e-05 -198.00532 0 580800 -198.00532 -198.00532 1.6230333e-07 3.8993011e-05 -1.3519397e-05 -2.4986704e-05 -198.00532 0 580888 -198.00532 -198.00532 8.9074514e-08 1.644605e-07 8.9900737e-08 1.2862303e-08 -198.00532 0 Loop time of 17.1894 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.003849474 -198.005318843 -198.005318843 Force two-norm initial, final = 0.464356 2.84685e-09 Force max component initial, final = 0.388652 5.82065e-10 Final line search alpha, max atom move = 1 5.82065e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 81.33 Neigh | 1.9284 | 1.9284 | 1.9284 | 0.0 | 11.22 Comm | 0.42007 | 0.42007 | 0.42007 | 0.0 | 2.44 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.13 Other | | 0.8377 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 393 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580888 -197.97637 -197.97637 9.549796 2.5646128 -37.508586 63.593361 -197.97637 0 580900 -197.97668 -197.97668 1.6616954 1.576275 2.0716037 1.3372073 -197.97668 0 581000 -197.97676 -197.97676 -0.13083486 4.0698591 -2.8743868 -1.5879768 -197.97676 0 581100 -197.97677 -197.97677 0.48433276 -0.1585054 -0.38411253 1.9956162 -197.97677 0 581200 -197.97678 -197.97678 0.032156594 0.036109047 0.043317177 0.017043559 -197.97678 0 581300 -197.97678 -197.97678 -0.071825178 -0.070757186 -0.030842378 -0.11387597 -197.97678 0 581400 -197.97678 -197.97678 0.0023695288 -0.0083639688 -0.024775896 0.040248452 -197.97678 0 581500 -197.97678 -197.97678 9.8013853e-06 -4.5663111e-05 6.5250304e-05 9.8169633e-06 -197.97678 0 581600 -197.97678 -197.97678 -0.00010687927 -0.00014129974 -0.00011378247 -6.555559e-05 -197.97678 0 581653 -197.97678 -197.97678 -1.7414466e-07 -2.3806523e-07 -1.1338032e-07 -1.7098844e-07 -197.97678 0 Loop time of 13.2093 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.976373278 -197.976775278 -197.976775278 Force two-norm initial, final = 0.241497 2.27999e-09 Force max component initial, final = 0.204176 7.64394e-10 Final line search alpha, max atom move = 0.5 3.82197e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 88.00 Neigh | 0.59852 | 0.59852 | 0.59852 | 0.0 | 4.53 Comm | 0.22706 | 0.22706 | 0.22706 | 0.0 | 1.72 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.17 Other | | 0.7377 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 581653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581653 -197.91325 -197.91325 28.543262 -66.259565 4.6913382 147.19801 -197.91325 0 581700 -197.91518 -197.91518 -0.8872346 3.4713217 3.0869895 -9.220015 -197.91518 0 581800 -197.91533 -197.91533 0.42285312 -0.13958838 0.86826564 0.5398821 -197.91533 0 581900 -197.91533 -197.91533 0.23756477 0.46424661 0.23992328 0.0085244217 -197.91533 0 582000 -197.91533 -197.91533 0.17359191 0.20886761 0.14658536 0.16532276 -197.91533 0 582100 -197.91533 -197.91533 -0.0061745614 -0.0063997517 -0.0096749582 -0.0024489744 -197.91533 0 582200 -197.91533 -197.91533 0.011221639 0.0024906872 0.011892877 0.019281353 -197.91533 0 582300 -197.91533 -197.91533 -0.00038058227 -0.00038680918 0.00055053307 -0.0013054707 -197.91533 0 582400 -197.91533 -197.91533 -7.2933058e-05 -0.00035120504 0.00020126474 -6.8858873e-05 -197.91533 0 582500 -197.91533 -197.91533 -1.3347298e-07 -1.9160254e-07 -8.9845971e-08 -1.1897043e-07 -197.91533 0 582600 -197.91533 -197.91533 -1.0876089e-09 -1.7088433e-09 -2.6959676e-09 1.1419841e-09 -197.91533 0 582610 -197.91533 -197.91533 -2.7114455e-09 -9.2588221e-09 -5.6732949e-10 1.691815e-09 -197.91533 0 Loop time of 16.2057 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 = -197.913251254 -197.91533471 -197.91533471 Force two-norm initial, final = 0.527626 3.03544e-11 Force max component initial, final = 0.472643 2.97473e-11 Final line search alpha, max atom move = 1 2.97473e-11 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 89.65 Neigh | 0.6556 | 0.6556 | 0.6556 | 0.0 | 4.05 Comm | 0.29023 | 0.29023 | 0.29023 | 0.0 | 1.79 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.01 Other | | 0.7286 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582610 -197.85526 -197.85526 29.835624 -73.062429 18.848646 143.72065 -197.85526 0 582700 -197.85694 -197.85694 -3.2862133 -4.7202703 -8.7987594 3.6603896 -197.85694 0 582800 -197.857 -197.857 0.87790879 3.1940764 1.9603136 -2.5206636 -197.857 0 582900 -197.85702 -197.85702 -1.5476184 -1.6388888 -1.8315622 -1.1724041 -197.85702 0 583000 -197.85703 -197.85703 0.1279947 -0.31639491 0.57917968 0.12119932 -197.85703 0 583100 -197.85703 -197.85703 0.51064503 0.28517084 0.79728992 0.44947435 -197.85703 0 583200 -197.85703 -197.85703 -0.22043525 -0.072782934 -0.31001542 -0.2785074 -197.85703 0 583300 -197.85703 -197.85703 0.0050996105 0.0088733475 0.00015047953 0.0062750044 -197.85703 0 583400 -197.85703 -197.85703 -2.4444993e-05 -0.00012374417 -0.00033796548 0.00038837466 -197.85703 0 583500 -197.85703 -197.85703 -9.6192088e-06 -5.0350729e-05 0.00011055555 -8.9062444e-05 -197.85703 0 583600 -197.85703 -197.85703 -9.846515e-09 5.0836113e-09 -1.1100638e-08 -2.3522518e-08 -197.85703 0 583700 -197.85703 -197.85703 3.5949932e-09 2.2809626e-09 3.4542285e-09 5.0497885e-09 -197.85703 0 583800 -197.85703 -197.85703 -5.8229521e-09 -2.7266619e-09 -3.603226e-09 -1.1138969e-08 -197.85703 0 583867 -197.85703 -197.85703 -1.6977059e-09 -4.7585286e-09 -4.4051449e-09 4.0705557e-09 -197.85703 0 Loop time of 22.7458 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.855262252 -197.857028503 -197.857028503 Force two-norm initial, final = 0.529871 2.63007e-11 Force max component initial, final = 0.461621 1.5292e-11 Final line search alpha, max atom move = 1 1.5292e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.825 | 18.825 | 18.825 | 0.0 | 82.76 Neigh | 2.0179 | 2.0179 | 2.0179 | 0.0 | 8.87 Comm | 0.47623 | 0.47623 | 0.47623 | 0.0 | 2.09 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.09 Modify | 0.022994 | 0.022994 | 0.022994 | 0.0 | 0.10 Other | | 1.383 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 428 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583867 -197.80321 -197.80321 29.86044 -69.215893 14.121126 144.67609 -197.80321 0 583900 -197.8046 -197.8046 1.2386441 -0.45792977 -22.453445 26.627306 -197.8046 0 584000 -197.80474 -197.80474 0.15234059 2.0165098 3.1494697 -4.7089577 -197.80474 0 584100 -197.80475 -197.80475 -1.0114969 -1.2115978 -1.0423987 -0.78049427 -197.80475 0 584200 -197.80475 -197.80475 -0.039235749 -0.14163485 -0.33915501 0.36308261 -197.80475 0 584242 -197.80475 -197.80475 -0.0048716201 -0.0044905999 -0.0011106939 -0.0090135666 -197.80475 0 Loop time of 6.95883 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.803214179 -197.804749323 -197.804749323 Force two-norm initial, final = 0.524585 6.40866e-05 Force max component initial, final = 0.464796 2.89533e-05 Final line search alpha, max atom move = 1 2.89533e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8044 | 5.8044 | 5.8044 | 0.0 | 83.41 Neigh | 0.74219 | 0.74219 | 0.74219 | 0.0 | 10.67 Comm | 0.15144 | 0.15144 | 0.15144 | 0.0 | 2.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.01 Other | | 0.2599 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 154 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584242 -197.75883 -197.75883 29.40474 -54.652115 8.8794594 133.98688 -197.75883 0 584300 -197.76001 -197.76001 -0.36371817 -0.99146149 -0.93653382 0.83684081 -197.76001 0 584400 -197.76005 -197.76005 -0.080376578 0.2271078 -0.048056966 -0.42018057 -197.76005 0 584500 -197.76005 -197.76005 0.011989955 -0.30158487 0.020977547 0.31657719 -197.76005 0 584600 -197.76005 -197.76005 -0.079946549 -0.11846351 -0.094508468 -0.026867668 -197.76005 0 584700 -197.76006 -197.76006 -0.017797991 -0.020372125 -0.064401226 0.031379378 -197.76006 0 584800 -197.76006 -197.76006 0.0050115892 0.04731762 -0.091620046 0.059337194 -197.76006 0 584900 -197.76006 -197.76006 0.023520011 0.023398256 0.015135433 0.032026345 -197.76006 0 585000 -197.76006 -197.76006 0.00071960408 -0.00037185454 -0.00032884754 0.0028595143 -197.76006 0 585100 -197.76006 -197.76006 -4.2806992e-05 -2.6544442e-05 -4.7459293e-05 -5.441724e-05 -197.76006 0 585200 -197.76006 -197.76006 3.7928012e-07 2.9250213e-07 4.7791087e-07 3.6742737e-07 -197.76006 0 585300 -197.76006 -197.76006 -2.9842364e-09 -1.8370843e-08 3.7402418e-08 -2.7984285e-08 -197.76006 0 585399 -197.76006 -197.76006 -2.0141804e-10 -8.8605233e-11 -2.1959419e-10 -2.9605469e-10 -197.76006 0 Loop time of 19.6934 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.758831724 -197.760055315 -197.760055315 Force two-norm initial, final = 0.471976 2.57703e-12 Force max component initial, final = 0.430547 9.51213e-13 Final line search alpha, max atom move = 1 9.51213e-13 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.543 | 17.543 | 17.543 | 0.0 | 89.08 Neigh | 0.57467 | 0.57467 | 0.57467 | 0.0 | 2.92 Comm | 0.46758 | 0.46758 | 0.46758 | 0.0 | 2.37 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022716 | 0.022716 | 0.022716 | 0.0 | 0.12 Other | | 1.085 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 128 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 : 585399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585399 -197.72326 -197.72326 16.510554 -45.223851 4.6840595 90.071454 -197.72326 0 585400 -197.72332 -197.72332 -11.708041 -17.262659 -4.6491727 -13.21229 -197.72332 0 585500 -197.72391 -197.72391 0.31504751 0.034990568 1.350518 -0.44036604 -197.72391 0 585600 -197.72392 -197.72392 0.060681507 -0.31233692 0.54033049 -0.045949052 -197.72392 0 585700 -197.72392 -197.72392 0.030074738 0.097198113 0.11921226 -0.12618615 -197.72392 0 585765 -197.72392 -197.72392 -0.013482081 -0.0022954554 -0.038189478 3.8690515e-05 -197.72392 0 Loop time of 6.45147 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.72325898 -197.723922417 -197.723922417 Force two-norm initial, final = 0.329627 0.000123474 Force max component initial, final = 0.289492 0.000122751 Final line search alpha, max atom move = 1 0.000122751 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4927 | 5.4927 | 5.4927 | 0.0 | 85.14 Neigh | 0.37735 | 0.37735 | 0.37735 | 0.0 | 5.85 Comm | 0.28537 | 0.28537 | 0.28537 | 0.0 | 4.42 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.2951 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 585765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585765 -197.69773 -197.69773 11.735514 -32.545638 3.2244478 64.527733 -197.69773 0 585800 -197.69806 -197.69806 -1.5596085 -1.339509 -0.9795021 -2.3598146 -197.69806 0 585900 -197.69807 -197.69807 -1.1122986 -1.2380707 -1.6931477 -0.40567738 -197.69807 0 586000 -197.69808 -197.69808 -0.036405666 -0.53504784 0.095639381 0.33019146 -197.69808 0 586100 -197.69808 -197.69808 0.10366748 0.16153552 0.0254199 0.12404701 -197.69808 0 586153 -197.69808 -197.69808 -0.002072782 -0.0035200166 -0.00085232818 -0.0018460011 -197.69808 0 Loop time of 6.74399 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.69773404 -197.698077045 -197.698077045 Force two-norm initial, final = 0.236402 2.04364e-05 Force max component initial, final = 0.207421 1.13171e-05 Final line search alpha, max atom move = 1 1.13171e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8697 | 5.8697 | 5.8697 | 0.0 | 87.04 Neigh | 0.36354 | 0.36354 | 0.36354 | 0.0 | 5.39 Comm | 0.18756 | 0.18756 | 0.18756 | 0.0 | 2.78 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.3222 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 586153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586153 -197.68386 -197.68386 9.0974581 -24.645101 9.5877101 42.349765 -197.68386 0 586200 -197.68398 -197.68398 0.69296704 -0.83459679 -0.17440206 3.0879 -197.68398 0 586300 -197.68399 -197.68399 0.43323928 0.52555309 0.39631119 0.37785355 -197.68399 0 586400 -197.68399 -197.68399 0.013263225 0.047441472 0.053677013 -0.06132881 -197.68399 0 586500 -197.68399 -197.68399 -0.0037652492 -0.00014632995 0.003291987 -0.014441405 -197.68399 0 586587 -197.68399 -197.68399 -0.0079171465 -0.01472839 -0.0058313056 -0.0031917435 -197.68399 0 Loop time of 7.31852 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.683860119 -197.683991655 -197.683991655 Force two-norm initial, final = 0.162444 5.20763e-05 Force max component initial, final = 0.136143 4.73553e-05 Final line search alpha, max atom move = 1 4.73553e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6453 | 6.6453 | 6.6453 | 0.0 | 90.80 Neigh | 0.18274 | 0.18274 | 0.18274 | 0.0 | 2.50 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 1.41 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.01 Other | | 0.3862 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 54 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 : 586587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586587 -197.68152 -197.68152 12.734612 7.4274554 7.6238512 23.152529 -197.68152 0 586600 -197.68155 -197.68155 6.4155102 -0.039919909 9.2512346 10.035216 -197.68155 0 586700 -197.68156 -197.68156 0.35285795 0.57061462 0.28848045 0.19947877 -197.68156 0 586800 -197.68156 -197.68156 -0.0083924645 -0.010017284 -0.010979966 -0.0041801431 -197.68156 0 586900 -197.68156 -197.68156 0.0076843834 0.0091353602 0.006597464 0.007320326 -197.68156 0 587000 -197.68156 -197.68156 -0.0036356385 -0.0016804859 0.0047298884 -0.013956318 -197.68156 0 587100 -197.68156 -197.68156 7.4130242e-05 0.00021350602 1.0567544e-05 -1.6828413e-06 -197.68156 0 587200 -197.68156 -197.68156 -0.00019461785 -0.00047120413 -4.179407e-05 -7.0855366e-05 -197.68156 0 587300 -197.68156 -197.68156 1.4067575e-09 -6.3550861e-06 6.551208e-06 -1.9190162e-07 -197.68156 0 587400 -197.68156 -197.68156 1.7024974e-09 7.3827281e-10 -4.0174827e-09 8.386702e-09 -197.68156 0 587500 -197.68156 -197.68156 -1.556751e-09 -3.3345152e-09 3.5149414e-09 -4.8506792e-09 -197.68156 0 587600 -197.68156 -197.68156 -2.8015783e-10 1.6026889e-10 -4.672816e-10 -5.3346077e-10 -197.68156 0 587655 -197.68156 -197.68156 -3.513382e-10 -1.1500922e-09 7.8637774e-10 -6.903001e-10 -197.68156 0 Loop time of 17.5208 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.681524216 -197.681555905 -197.681555905 Force two-norm initial, final = 0.0825873 5.19975e-12 Force max component initial, final = 0.0744343 3.69773e-12 Final line search alpha, max atom move = 1 3.69773e-12 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.982 | 15.982 | 15.982 | 0.0 | 91.22 Neigh | 0.13624 | 0.13624 | 0.13624 | 0.0 | 0.78 Comm | 0.33778 | 0.33778 | 0.33778 | 0.0 | 1.93 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.11 Other | | 1.046 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 587655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587655 -197.69068 -197.69068 -4.6218868 -2.9685037 -2.8948495 -8.0023073 -197.69068 0 587700 -197.69071 -197.69071 0.12713304 0.1805364 0.14025345 0.060609277 -197.69071 0 587800 -197.69071 -197.69071 -0.15393012 -0.13687368 -0.16555624 -0.15936044 -197.69071 0 587900 -197.69071 -197.69071 0.046711778 -0.0058597675 -0.027800326 0.17379543 -197.69071 0 588000 -197.69071 -197.69071 0.091554992 0.083901686 0.065351401 0.12541189 -197.69071 0 588100 -197.69071 -197.69071 0.0036969741 0.0099671478 5.6796941e-05 0.0010669776 -197.69071 0 588164 -197.69071 -197.69071 0.00020988144 0.00017491646 0.00035010537 0.00010462249 -197.69071 0 Loop time of 8.41669 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.690684758 -197.690711431 -197.690711431 Force two-norm initial, final = 0.0317457 1.48661e-06 Force max component initial, final = 0.0257292 1.12564e-06 Final line search alpha, max atom move = 1 1.12564e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7763 | 7.7763 | 7.7763 | 0.0 | 92.39 Neigh | 0.094947 | 0.094947 | 0.094947 | 0.0 | 1.13 Comm | 0.084126 | 0.084126 | 0.084126 | 0.0 | 1.00 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.4601 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 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 : 588164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588164 -197.71115 -197.71115 5.2282894 43.167651 -3.1793494 -24.303434 -197.71115 0 588200 -197.71129 -197.71129 7.1500675 7.9512128 7.9471887 5.5518009 -197.71129 0 588300 -197.7113 -197.7113 -0.59762842 -0.47349504 -0.90625176 -0.41313848 -197.7113 0 588400 -197.7113 -197.7113 0.37017172 0.23738449 0.24478421 0.62834647 -197.7113 0 588500 -197.7113 -197.7113 0.053405312 -0.33043636 0.26513943 0.22551287 -197.7113 0 588600 -197.7113 -197.7113 -0.012507146 -0.01430087 -0.009474611 -0.013745957 -197.7113 0 588700 -197.7113 -197.7113 -0.025403856 -0.065874221 -0.062449166 0.052111818 -197.7113 0 588800 -197.7113 -197.7113 0.00051276016 0.00045449723 0.00013037834 0.00095340493 -197.7113 0 588900 -197.7113 -197.7113 0.00069284523 0.00028687921 0.0016281046 0.00016355184 -197.7113 0 589000 -197.7113 -197.7113 -2.6121396e-09 2.2310357e-08 -2.5375091e-08 -4.7716849e-09 -197.7113 0 589021 -197.7113 -197.7113 3.5199069e-08 -7.8655418e-08 -1.0927797e-08 1.9518042e-07 -197.7113 0 Loop time of 14.2506 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.711145018 -197.711299748 -197.711299748 Force two-norm initial, final = 0.162155 7.6378e-10 Force max component initial, final = 0.138789 6.27578e-10 Final line search alpha, max atom move = 1 6.27578e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 90.72 Neigh | 0.1455 | 0.1455 | 0.1455 | 0.0 | 1.02 Comm | 0.22204 | 0.22204 | 0.22204 | 0.0 | 1.56 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.02213 | 0.02213 | 0.02213 | 0.0 | 0.16 Other | | 0.9319 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 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 : 589021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589021 -197.74172 -197.74172 -14.235324 35.739723 -4.893461 -73.552234 -197.74172 0 589100 -197.74215 -197.74215 -3.2918107 -2.6235428 -3.3694452 -3.8824443 -197.74215 0 589200 -197.74217 -197.74217 0.23420917 0.11355862 0.32158869 0.26748021 -197.74217 0 589300 -197.74217 -197.74217 0.079933963 0.072184558 -0.017563482 0.18518081 -197.74217 0 589400 -197.74217 -197.74217 0.0011405429 0.011556879 0.01673389 -0.024869141 -197.74217 0 589500 -197.74217 -197.74217 -0.0028274769 0.0054099214 -0.012532942 -0.0013594096 -197.74217 0 589600 -197.74217 -197.74217 -0.00032475358 -0.00023075097 -0.00036710257 -0.00037640722 -197.74217 0 589700 -197.74217 -197.74217 -1.8908917e-06 8.6914595e-07 -6.7183981e-06 1.7657714e-07 -197.74217 0 589800 -197.74217 -197.74217 -1.4091128e-09 -5.2724369e-10 -4.1000731e-09 3.9997858e-10 -197.74217 0 589896 -197.74217 -197.74217 5.7310834e-10 -7.9690731e-10 6.9957131e-10 1.816661e-09 -197.74217 0 Loop time of 15.2112 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.741720679 -197.742167665 -197.742167665 Force two-norm initial, final = 0.267589 9.33368e-12 Force max component initial, final = 0.236483 5.84128e-12 Final line search alpha, max atom move = 1 5.84128e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.397 | 13.397 | 13.397 | 0.0 | 88.08 Neigh | 0.70537 | 0.70537 | 0.70537 | 0.0 | 4.64 Comm | 0.36929 | 0.36929 | 0.36929 | 0.0 | 2.43 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.018145 | 0.018145 | 0.018145 | 0.0 | 0.12 Other | | 0.7207 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 Neighbor list builds = 145 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 : 589896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589896 -197.78107 -197.78107 -17.713918 48.036371 -5.9176092 -95.260515 -197.78107 0 589900 -197.78149 -197.78149 56.115651 101.1604 21.63052 45.556028 -197.78149 0 590000 -197.78182 -197.78182 -3.189198 -4.7021466 -3.5468065 -1.3186409 -197.78182 0 590100 -197.78184 -197.78184 -0.169278 0.023642631 -0.0096952135 -0.52178141 -197.78184 0 590200 -197.78184 -197.78184 0.14172939 0.10362849 0.17135365 0.15020604 -197.78184 0 590300 -197.78184 -197.78184 0.0073489334 0.00097999978 0.0052586609 0.015808139 -197.78184 0 590400 -197.78184 -197.78184 0.00079308993 0.0016458634 0.00064952994 8.387644e-05 -197.78184 0 590500 -197.78184 -197.78184 0.00010486703 0.00019572687 1.0883794e-05 0.00010799043 -197.78184 0 590600 -197.78184 -197.78184 1.0796416e-06 -1.3722564e-06 7.2026078e-06 -2.5914266e-06 -197.78184 0 590700 -197.78184 -197.78184 -6.2339225e-11 -3.3251817e-10 1.0205217e-10 4.3448321e-11 -197.78184 0 590800 -197.78184 -197.78184 2.0999658e-09 1.9541033e-09 5.6204708e-09 -1.2746766e-09 -197.78184 0 590820 -197.78184 -197.78184 -1.9513301e-10 -7.469941e-10 -2.5763346e-10 4.1922852e-10 -197.78184 0 Loop time of 16.1562 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.781074376 -197.781844339 -197.781844339 Force two-norm initial, final = 0.34902 3.05562e-12 Force max component initial, final = 0.306245 2.40071e-12 Final line search alpha, max atom move = 1 2.40071e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.858 | 13.858 | 13.858 | 0.0 | 85.78 Neigh | 1.1324 | 1.1324 | 1.1324 | 0.0 | 7.01 Comm | 0.44841 | 0.44841 | 0.44841 | 0.0 | 2.78 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.14 Other | | 0.6942 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 Neighbor list builds = 202 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590820 -197.82793 -197.82793 -26.640395 50.18518 -10.339842 -119.76652 -197.82793 0 590900 -197.82906 -197.82906 -0.45432744 0.73723923 4.3897921 -6.4900137 -197.82906 0 591000 -197.82911 -197.82911 -1.6588148 -1.8753088 -2.1258352 -0.97530045 -197.82911 0 591100 -197.82912 -197.82912 -0.091043627 -0.20600364 -0.34996323 0.28283599 -197.82912 0 591200 -197.82912 -197.82912 -0.023150805 -0.011836084 -0.098717051 0.041100718 -197.82912 0 591300 -197.82912 -197.82912 -0.051903901 -0.036611511 -0.10716307 -0.011937123 -197.82912 0 591400 -197.82912 -197.82912 -0.0098200292 0.010857613 -0.0296022 -0.010715501 -197.82912 0 591500 -197.82912 -197.82912 -0.0030987636 0.00079942781 -0.0082477956 -0.0018479231 -197.82912 0 591600 -197.82912 -197.82912 0.0035335133 0.0032515753 0.0030666865 0.004282278 -197.82912 0 591700 -197.82912 -197.82912 3.526386e-06 3.0930182e-06 1.5105828e-06 5.9755571e-06 -197.82912 0 591800 -197.82912 -197.82912 9.0521915e-07 3.4994896e-06 2.9341202e-06 -3.7179524e-06 -197.82912 0 591900 -197.82912 -197.82912 3.7493546e-09 5.4524717e-09 4.4231162e-09 1.372476e-09 -197.82912 0 591966 -197.82912 -197.82912 -2.0126261e-08 -1.4293071e-08 -2.8599824e-08 -1.7485888e-08 -197.82912 0 Loop time of 19.9135 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.827934537 -197.829123757 -197.829123757 Force two-norm initial, final = 0.425431 1.17796e-10 Force max component initial, final = 0.384973 9.19197e-11 Final line search alpha, max atom move = 1 9.19197e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.202 | 17.202 | 17.202 | 0.0 | 86.38 Neigh | 1.1595 | 1.1595 | 1.1595 | 0.0 | 5.82 Comm | 0.44556 | 0.44556 | 0.44556 | 0.0 | 2.24 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.11 Other | | 1.084 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 234 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591966 -197.88116 -197.88116 -38.198648 51.719945 -10.858072 -155.45782 -197.88116 0 592000 -197.88263 -197.88263 -6.9343729 -21.798316 -17.983407 18.978604 -197.88263 0 592100 -197.88295 -197.88295 5.1266397 6.7282456 4.62774 4.0239335 -197.88295 0 592200 -197.883 -197.883 -1.913203 -2.1423562 -3.2427151 -0.35453753 -197.883 0 592300 -197.88301 -197.88301 -0.42972979 0.99789533 0.28851812 -2.5756028 -197.88301 0 592400 -197.88302 -197.88302 0.25829143 -0.01328422 -0.11531672 0.90347523 -197.88302 0 592500 -197.88302 -197.88302 -0.195611 -0.33889929 -0.21154159 -0.036392134 -197.88302 0 592600 -197.88302 -197.88302 0.32387635 0.26042962 0.23377093 0.47742848 -197.88302 0 592700 -197.88302 -197.88302 0.063318231 -0.16455471 -0.3484821 0.70299151 -197.88302 0 592800 -197.88302 -197.88302 0.12354474 0.056561701 0.26543483 0.048637704 -197.88302 0 592900 -197.88302 -197.88302 -0.18405593 -0.4122602 -0.20611716 0.066209563 -197.88302 0 593000 -197.88302 -197.88302 -0.080501488 0.022461898 -0.080807256 -0.18315911 -197.88302 0 593100 -197.88302 -197.88302 0.039645814 0.028652206 0.051580174 0.038705064 -197.88302 0 593200 -197.88302 -197.88302 -0.012027385 -0.025898412 0.028462943 -0.038646687 -197.88302 0 593300 -197.88302 -197.88302 -0.0033706936 0.0001519689 0.0085182863 -0.018782336 -197.88302 0 593400 -197.88302 -197.88302 0.044490452 0.048085353 0.046028819 0.039357185 -197.88302 0 593500 -197.88302 -197.88302 -0.0011004087 -0.0011164139 -0.0012016026 -0.00098320971 -197.88302 0 593600 -197.88302 -197.88302 -1.8783608e-05 5.4753904e-05 2.6274049e-05 -0.00013737878 -197.88302 0 593635 -197.88302 -197.88302 -1.7244234e-07 7.6606845e-05 -5.65166e-05 -2.0607572e-05 -197.88302 0 Loop time of 29.2162 on 1 procs for 1669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.881158832 -197.883018166 -197.883018166 Force two-norm initial, final = 0.534682 3.15239e-07 Force max component initial, final = 0.499599 2.46057e-07 Final line search alpha, max atom move = 1 2.46057e-07 Iterations, force evaluations = 1669 3338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.088 | 25.088 | 25.088 | 0.0 | 85.87 Neigh | 1.7096 | 1.7096 | 1.7096 | 0.0 | 5.85 Comm | 0.64127 | 0.64127 | 0.64127 | 0.0 | 2.19 Output | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.00 Modify | 0.0848 | 0.0848 | 0.0848 | 0.0 | 0.29 Other | | 1.692 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 382 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593635 -197.93939 -197.93939 -37.074131 57.400783 -16.510593 -152.11258 -197.93939 0 593700 -197.94128 -197.94128 -10.724433 0.1495648 -13.714025 -18.608837 -197.94128 0 593800 -197.9414 -197.9414 -0.87381151 -2.9698098 -2.6100962 2.9584715 -197.9414 0 593900 -197.94143 -197.94143 -0.63556578 -1.3521192 0.98187558 -1.5364537 -197.94143 0 594000 -197.94143 -197.94143 -0.098301747 -0.029358787 0.074781491 -0.34032795 -197.94143 0 594100 -197.94143 -197.94143 0.12843867 0.40789886 -0.19705257 0.17446973 -197.94143 0 594200 -197.94143 -197.94143 0.045848278 0.10600348 0.051248501 -0.019707149 -197.94143 0 594300 -197.94143 -197.94143 0.0038742654 -0.0095959466 0.014017563 0.0072011797 -197.94143 0 594400 -197.94143 -197.94143 -0.0035455048 -0.0022104654 -0.0037522571 -0.0046737919 -197.94143 0 594500 -197.94143 -197.94143 -0.00059834097 -0.00049877259 -0.00054922215 -0.00074702818 -197.94143 0 594600 -197.94143 -197.94143 -1.0371289e-06 1.5250603e-05 5.0054059e-07 -1.886253e-05 -197.94143 0 594700 -197.94143 -197.94143 1.1655175e-09 1.5448145e-09 7.9852282e-09 -6.0334902e-09 -197.94143 0 594758 -197.94143 -197.94143 -2.1434575e-08 -2.2571934e-08 8.1781565e-08 -1.2351336e-07 -197.94143 0 Loop time of 20.0083 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.939393609 -197.94143393 -197.94143393 Force two-norm initial, final = 0.533062 4.86886e-10 Force max component initial, final = 0.488687 3.96864e-10 Final line search alpha, max atom move = 1 3.96864e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.075 | 17.075 | 17.075 | 0.0 | 85.34 Neigh | 1.4377 | 1.4377 | 1.4377 | 0.0 | 7.19 Comm | 0.43149 | 0.43149 | 0.43149 | 0.0 | 2.16 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.11 Other | | 1.041 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23349 ave 23349 max 23349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23349 Ave neighs/atom = 201.284 Neighbor list builds = 286 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594758 -197.99968 -197.99968 -25.991605 64.229473 -4.6072724 -137.59702 -197.99968 0 594800 -198.00121 -198.00121 -7.3911421 -5.5648311 -11.463776 -5.1448196 -198.00121 0 594900 -198.00138 -198.00138 0.85382719 1.2418477 2.7728893 -1.4532555 -198.00138 0 595000 -198.00141 -198.00141 -0.15820116 0.066327001 -0.10483217 -0.43609831 -198.00141 0 595100 -198.00141 -198.00141 -0.025480448 -0.087984515 -0.043434463 0.054977634 -198.00141 0 595200 -198.00141 -198.00141 -0.047355884 -0.1088974 0.070956023 -0.10412627 -198.00141 0 595300 -198.00141 -198.00141 0.00034575164 0.0016408061 -0.0023774597 0.0017739085 -198.00141 0 595400 -198.00141 -198.00141 0.0024439877 0.0034873124 0.0019074815 0.0019371693 -198.00141 0 595500 -198.00141 -198.00141 1.0135339e-05 -0.00013206504 -0.00024790573 0.00041037679 -198.00141 0 595561 -198.00141 -198.00141 5.6073615e-07 7.4934662e-07 3.4642624e-07 5.8643558e-07 -198.00141 0 Loop time of 14.6847 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999680969 -198.001413021 -198.001413021 Force two-norm initial, final = 0.496289 3.53613e-09 Force max component initial, final = 0.441904 2.40545e-09 Final line search alpha, max atom move = 1 2.40545e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.16 | 12.16 | 12.16 | 0.0 | 82.80 Neigh | 1.4118 | 1.4118 | 1.4118 | 0.0 | 9.61 Comm | 0.28883 | 0.28883 | 0.28883 | 0.0 | 1.97 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 0.8225 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 284 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595561 -198.0562 -198.0562 -24.137349 59.6331 -3.726511 -128.31864 -198.0562 0 595600 -198.05775 -198.05775 -0.46881165 6.4619522 -1.6796818 -6.1887054 -198.05775 0 595700 -198.05788 -198.05788 2.1002292 2.1231266 0.54295279 3.6346081 -198.05788 0 595800 -198.0579 -198.0579 0.6233719 0.6078151 1.7243892 -0.46208858 -198.0579 0 595900 -198.05791 -198.05791 0.31452674 0.22556044 0.51466992 0.20334986 -198.05791 0 596000 -198.05791 -198.05791 0.029273414 0.0557089 0.0074482441 0.024663098 -198.05791 0 596100 -198.05791 -198.05791 -0.018724039 -0.047533427 -0.0016872733 -0.0069514172 -198.05791 0 596200 -198.05791 -198.05791 -0.12598786 -0.18624343 -0.098262846 -0.093457305 -198.05791 0 596300 -198.05791 -198.05791 -0.022131866 -0.023543229 -0.02170251 -0.021149859 -198.05791 0 596332 -198.05791 -198.05791 0.00070016409 0.0045788637 -0.0041676679 0.0016892965 -198.05791 0 Loop time of 14.0728 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.056196322 -198.057907887 -198.057907887 Force two-norm initial, final = 0.462514 2.07884e-05 Force max component initial, final = 0.412027 1.46952e-05 Final line search alpha, max atom move = 1 1.46952e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.829 | 11.829 | 11.829 | 0.0 | 84.05 Neigh | 1.3186 | 1.3186 | 1.3186 | 0.0 | 9.37 Comm | 0.19235 | 0.19235 | 0.19235 | 0.0 | 1.37 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.7312 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 269 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596332 -198.10577 -198.10577 -20.911561 48.706316 0.10147892 -111.54248 -198.10577 0 596400 -198.10691 -198.10691 2.3996717 2.9467666 0.75216373 3.5000846 -198.10691 0 596500 -198.10696 -198.10696 0.62597885 0.62137593 0.69495547 0.56160515 -198.10696 0 596600 -198.10696 -198.10696 -0.15058173 0.0022402842 -0.074100943 -0.37988453 -198.10696 0 596700 -198.10696 -198.10696 1.4469676e-05 -0.00024696066 -0.00015301998 0.00044338967 -198.10696 0 596800 -198.10696 -198.10696 0.022005097 0.074081627 -0.03345074 0.025384404 -198.10696 0 596900 -198.10696 -198.10696 0.0034707687 -0.029673998 0.021367724 0.01871858 -198.10696 0 596958 -198.10696 -198.10696 0.0055890408 0.0093492618 0.0025248825 0.0048929781 -198.10696 0 Loop time of 10.883 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 = -198.105773377 -198.106962699 -198.106962699 Force two-norm initial, final = 0.397825 4.52327e-05 Force max component initial, final = 0.358078 3.00019e-05 Final line search alpha, max atom move = 1 3.00019e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5317 | 9.5317 | 9.5317 | 0.0 | 87.58 Neigh | 0.67608 | 0.67608 | 0.67608 | 0.0 | 6.21 Comm | 0.27329 | 0.27329 | 0.27329 | 0.0 | 2.51 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 0.4004 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 137 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 : 596958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596958 -198.14383 -198.14383 -25.023953 28.714289 3.2124134 -106.99856 -198.14383 0 597000 -198.14461 -198.14461 4.7944031 12.446017 5.677027 -3.7398351 -198.14461 0 597100 -198.1447 -198.1447 -1.8525118 -1.1073154 -4.8160475 0.36582762 -198.1447 0 597200 -198.14471 -198.14471 0.086970132 0.068525335 -0.056943718 0.24932878 -198.14471 0 597300 -198.14471 -198.14471 -0.49198209 -0.51046934 -0.76830127 -0.19717567 -198.14471 0 597400 -198.14471 -198.14471 0.029040955 0.050181724 0.022305218 0.014635924 -198.14471 0 597500 -198.14471 -198.14471 -0.00027828748 0.0032586787 -0.0087410715 0.0046475304 -198.14471 0 597600 -198.14471 -198.14471 -2.8995793e-05 4.7725485e-05 -7.8412113e-05 -5.630075e-05 -198.14471 0 597604 -198.14471 -198.14471 2.0352251e-06 -5.98245e-06 5.2663224e-06 6.8218029e-06 -198.14471 0 Loop time of 11.0502 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.143826844 -198.144712329 -198.144712329 Force two-norm initial, final = 0.360717 1.17944e-07 Force max component initial, final = 0.343441 2.90794e-08 Final line search alpha, max atom move = 1 2.90794e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7255 | 9.7255 | 9.7255 | 0.0 | 88.01 Neigh | 0.55397 | 0.55397 | 0.55397 | 0.0 | 5.01 Comm | 0.19868 | 0.19868 | 0.19868 | 0.0 | 1.80 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.20 Other | | 0.5501 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 597604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597604 -198.16755 -198.16755 -3.811784 21.359179 14.173811 -46.968342 -198.16755 0 597700 -198.16779 -198.16779 -3.0347387 0.73314552 -3.1304977 -6.7068641 -198.16779 0 597800 -198.1678 -198.1678 0.19359005 0.043844302 0.37248588 0.16443996 -198.1678 0 597900 -198.1678 -198.1678 0.027942457 -0.11833994 0.017922621 0.18424469 -198.1678 0 598000 -198.1678 -198.1678 -0.0012614053 -0.0022437265 -0.0060343698 0.0044938803 -198.1678 0 598100 -198.1678 -198.1678 -0.00012334579 -0.00026229263 -0.00064124747 0.00053350273 -198.1678 0 598123 -198.1678 -198.1678 -3.1951432e-07 -1.9955248e-06 6.8398088e-06 -5.8028269e-06 -198.1678 0 Loop time of 9.29607 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167548399 -198.167803002 -198.167803002 Force two-norm initial, final = 0.175336 4.14756e-08 Force max component initial, final = 0.150733 2.19495e-08 Final line search alpha, max atom move = 1 2.19495e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0479 | 8.0479 | 8.0479 | 0.0 | 86.57 Neigh | 0.53138 | 0.53138 | 0.53138 | 0.0 | 5.72 Comm | 0.25632 | 0.25632 | 0.25632 | 0.0 | 2.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.24 Other | | 0.4383 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 130 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 : 598123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598123 -198.17441 -198.17441 3.2034623 -0.29310061 19.765355 -9.8618671 -198.17441 0 598200 -198.17443 -198.17443 0.20961991 -0.13711327 0.58067545 0.18529755 -198.17443 0 598300 -198.17443 -198.17443 0.21812915 0.15564547 0.2591942 0.23954778 -198.17443 0 598400 -198.17443 -198.17443 0.14071774 0.063710396 0.039127287 0.31931553 -198.17443 0 598500 -198.17443 -198.17443 0.0032704048 -0.012625719 0.035982462 -0.013545529 -198.17443 0 598600 -198.17443 -198.17443 -0.0017483677 -0.0011354156 -0.0023803736 -0.0017293139 -198.17443 0 598700 -198.17443 -198.17443 -0.0001613079 -0.00013874718 0.00012340612 -0.00046858264 -198.17443 0 598800 -198.17443 -198.17443 -7.3963536e-08 -2.7476912e-07 4.7418359e-07 -4.2130508e-07 -198.17443 0 598900 -198.17443 -198.17443 2.3312108e-07 3.0333406e-07 1.3309965e-07 2.6292953e-07 -198.17443 0 599000 -198.17443 -198.17443 5.6380499e-10 -1.5147851e-09 4.0268422e-09 -8.206421e-10 -198.17443 0 599043 -198.17443 -198.17443 4.5441652e-10 -8.6557052e-10 8.6307645e-10 1.3657436e-09 -198.17443 0 Loop time of 15.0962 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174406666 -198.174428537 -198.174428537 Force two-norm initial, final = 0.0717884 6.56383e-12 Force max component initial, final = 0.0634302 4.38313e-12 Final line search alpha, max atom move = 1 4.38313e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 91.85 Neigh | 0.044962 | 0.044962 | 0.044962 | 0.0 | 0.30 Comm | 0.25137 | 0.25137 | 0.25137 | 0.0 | 1.67 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 0.9316 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 599043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599043 -198.16431 -198.16431 4.4555443 -29.505223 21.2948 21.577056 -198.16431 0 599100 -198.16438 -198.16438 -2.1560253 -5.2404913 -1.6542085 0.42662378 -198.16438 0 599200 -198.16438 -198.16438 0.055086958 2.1635382e-05 0.11420674 0.051032496 -198.16438 0 599300 -198.16438 -198.16438 -0.028327787 -0.21950577 0.033528696 0.10099371 -198.16438 0 599400 -198.16438 -198.16438 -0.00043357917 -0.0016621641 -0.0012180635 0.0015794901 -198.16438 0 599500 -198.16438 -198.16438 -0.00034728175 -0.0053430217 -0.0028813787 0.0071825552 -198.16438 0 599600 -198.16438 -198.16438 -3.4079696e-05 -1.0394671e-05 -3.8753109e-05 -5.3091309e-05 -198.16438 0 599612 -198.16438 -198.16438 6.3811875e-05 -6.6694625e-05 5.1450131e-05 0.00020668012 -198.16438 0 Loop time of 9.46175 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 = -198.164311782 -198.164379579 -198.164379579 Force two-norm initial, final = 0.136793 7.22332e-07 Force max component initial, final = 0.0946887 6.63258e-07 Final line search alpha, max atom move = 1 6.63258e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7327 | 8.7327 | 8.7327 | 0.0 | 92.29 Neigh | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.46 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 1.36 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.4612 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 599612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599612 -198.13926 -198.13926 4.932743 -55.808738 21.151261 49.455706 -198.13926 0 599700 -198.13955 -198.13955 -0.90766912 -0.72935198 -1.1032889 -0.89036648 -198.13955 0 599800 -198.13955 -198.13955 0.48718033 0.68454083 0.19738919 0.57961099 -198.13955 0 599900 -198.13955 -198.13955 0.034502308 -0.026055619 -0.019513607 0.14907615 -198.13955 0 600000 -198.13955 -198.13955 -0.023608681 -0.0053583554 0.10635545 -0.17182313 -198.13955 0 600100 -198.13955 -198.13955 -0.00011758566 -0.00020106292 -0.00018952351 3.7829446e-05 -198.13955 0 600200 -198.13955 -198.13955 -7.3989371e-06 2.6776047e-05 -2.4217711e-05 -2.4755147e-05 -198.13955 0 600287 -198.13955 -198.13955 4.0278756e-09 -1.7109263e-07 1.9997223e-07 -1.679597e-08 -198.13955 0 Loop time of 11.4214 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 = -198.139261514 -198.139553366 -198.139553366 Force two-norm initial, final = 0.251577 9.1588e-10 Force max component initial, final = 0.179108 6.41711e-10 Final line search alpha, max atom move = 1 6.41711e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.234 | 10.234 | 10.234 | 0.0 | 89.60 Neigh | 0.26903 | 0.26903 | 0.26903 | 0.0 | 2.36 Comm | 0.29169 | 0.29169 | 0.29169 | 0.0 | 2.55 Output | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.18 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.01 Other | | 0.6047 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 600287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600287 -198.10302 -198.10302 9.7366331 -70.46938 22.83896 76.84032 -198.10302 0 600300 -198.10355 -198.10355 -5.3191632 -4.7211002 0.7164191 -11.952808 -198.10355 0 600400 -198.10365 -198.10365 0.16650128 -0.011001156 0.48190065 0.028604341 -198.10365 0 600500 -198.10366 -198.10366 0.28916691 0.78886334 0.3674249 -0.28878751 -198.10366 0 600600 -198.10366 -198.10366 0.024782449 0.0471233 0.045792623 -0.018568575 -198.10366 0 600700 -198.10366 -198.10366 -0.0013129552 0.000492259 -0.0023639075 -0.0020672171 -198.10366 0 600787 -198.10366 -198.10366 -1.4091756e-05 -2.9104237e-05 -8.8652385e-06 -4.3057918e-06 -198.10366 0 Loop time of 8.67414 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103018686 -198.103656976 -198.103656976 Force two-norm initial, final = 0.347078 1.16925e-07 Force max component initial, final = 0.246613 9.34426e-08 Final line search alpha, max atom move = 1 9.34426e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5576 | 7.5576 | 7.5576 | 0.0 | 87.13 Neigh | 0.46156 | 0.46156 | 0.46156 | 0.0 | 5.32 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 1.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.5324 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 600787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600787 -198.05898 -198.05898 19.500424 -71.608408 27.948611 102.16107 -198.05898 0 600800 -198.05976 -198.05976 11.670848 -16.510216 31.201294 20.321467 -198.05976 0 600900 -198.05995 -198.05995 -2.6492009 -4.3791258 -6.5133029 2.9448259 -198.05995 0 601000 -198.05996 -198.05996 -0.4256337 0.70534913 -0.12015132 -1.8620989 -198.05996 0 601100 -198.05997 -198.05997 0.007811459 0.15463811 0.091116163 -0.2223199 -198.05997 0 601200 -198.05997 -198.05997 0.0087262469 0.024451357 0.0095423075 -0.0078149241 -198.05997 0 601300 -198.05997 -198.05997 0.003457265 0.0046367459 0.00034376518 0.0053912839 -198.05997 0 601369 -198.05997 -198.05997 -1.8951077e-05 -7.2857617e-05 -3.3020471e-05 4.9024855e-05 -198.05997 0 Loop time of 9.94179 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.058982987 -198.059965956 -198.059965956 Force two-norm initial, final = 0.416125 7.51638e-07 Force max component initial, final = 0.3279 2.3395e-07 Final line search alpha, max atom move = 1 2.3395e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8184 | 8.8184 | 8.8184 | 0.0 | 88.70 Neigh | 0.40745 | 0.40745 | 0.40745 | 0.0 | 4.10 Comm | 0.19396 | 0.19396 | 0.19396 | 0.0 | 1.95 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.01 Other | | 0.5206 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 601369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601369 -198.01152 -198.01152 15.321483 -86.691538 27.557161 105.09883 -198.01152 0 601400 -198.01254 -198.01254 -3.5374329 -4.4005376 -4.0265079 -2.1852531 -198.01254 0 601500 -198.01258 -198.01258 -2.4762196 -2.1945432 -4.027037 -1.2070786 -198.01258 0 601600 -198.0126 -198.0126 1.5793079 1.5781141 1.2115901 1.9482194 -198.0126 0 601700 -198.0126 -198.0126 0.94994989 0.75113476 0.45570589 1.643009 -198.0126 0 601800 -198.0126 -198.0126 -0.034125522 0.14741755 -0.18138817 -0.068405942 -198.0126 0 601900 -198.0126 -198.0126 0.10370051 0.11028459 -0.069993893 0.27081083 -198.0126 0 602000 -198.0126 -198.0126 0.0059922192 0.068386901 -0.07367321 0.023262967 -198.0126 0 602100 -198.0126 -198.0126 0.0087302862 -0.012265044 0.025132081 0.013323821 -198.0126 0 602200 -198.0126 -198.0126 -5.9201639e-06 -5.5496281e-06 -4.9540926e-06 -7.2567709e-06 -198.0126 0 602274 -198.0126 -198.0126 -6.8813653e-07 -2.2000452e-06 -2.3407523e-06 2.4763879e-06 -198.0126 0 Loop time of 16.38 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.011522815 -198.012601361 -198.012601361 Force two-norm initial, final = 0.452228 1.30877e-08 Force max component initial, final = 0.337372 7.94801e-09 Final line search alpha, max atom move = 1 7.94801e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 84.13 Neigh | 1.4249 | 1.4249 | 1.4249 | 0.0 | 8.70 Comm | 0.48608 | 0.48608 | 0.48608 | 0.0 | 2.97 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0018246 | 0.0018246 | 0.0018246 | 0.0 | 0.01 Other | | 0.6871 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 288 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602274 -197.96478 -197.96478 24.144488 -68.513751 28.484329 112.46289 -197.96478 0 602300 -197.9658 -197.9658 -6.9140023 -0.073639477 -21.354141 0.685773 -197.9658 0 602400 -197.9659 -197.9659 -0.071825084 -0.24485653 -0.099641177 0.12902246 -197.9659 0 602500 -197.96591 -197.96591 0.001807365 0.049874253 -0.016529079 -0.02792308 -197.96591 0 602600 -197.96591 -197.96591 0.099255294 0.09517905 0.094155874 0.10843096 -197.96591 0 602700 -197.96591 -197.96591 -0.0016750727 -0.0024234225 -0.00015202767 -0.0024497678 -197.96591 0 602798 -197.96591 -197.96591 5.6665265e-05 8.9425055e-05 3.1743051e-05 4.882769e-05 -197.96591 0 Loop time of 8.96418 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964784869 -197.965905964 -197.965905964 Force two-norm initial, final = 0.438984 3.43578e-07 Force max component initial, final = 0.361057 2.87221e-07 Final line search alpha, max atom move = 1 2.87221e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8884 | 7.8884 | 7.8884 | 0.0 | 88.00 Neigh | 0.33651 | 0.33651 | 0.33651 | 0.0 | 3.75 Comm | 0.24783 | 0.24783 | 0.24783 | 0.0 | 2.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.021463 | 0.021463 | 0.021463 | 0.0 | 0.24 Other | | 0.4698 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 76 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 : 602798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602798 -197.92209 -197.92209 19.43223 -67.879328 22.672328 103.50369 -197.92209 0 602800 -197.92219 -197.92219 9.8472818 15.860312 12.556762 1.1247715 -197.92219 0 602900 -197.92303 -197.92303 2.9660123 3.9724233 5.1942159 -0.2686022 -197.92303 0 603000 -197.92304 -197.92304 -0.76331815 -1.3966266 -1.097113 0.20378519 -197.92304 0 603100 -197.92304 -197.92304 -0.068890904 -0.0083620926 -0.033238119 -0.1650725 -197.92304 0 603200 -197.92305 -197.92305 0.17626119 0.22755936 0.29130458 0.0099196163 -197.92305 0 603300 -197.92305 -197.92305 -0.025596072 -0.014167127 -0.030308419 -0.03231267 -197.92305 0 603400 -197.92305 -197.92305 0.065983744 0.0550612 0.057238783 0.085651248 -197.92305 0 603500 -197.92305 -197.92305 -0.0018107547 -0.0020207344 -0.0022055907 -0.0012059392 -197.92305 0 603600 -197.92305 -197.92305 -1.2409913e-07 2.3683906e-06 2.7406704e-06 -5.4813583e-06 -197.92305 0 603635 -197.92305 -197.92305 6.8631429e-08 -2.1699798e-06 -1.2724605e-06 3.6483346e-06 -197.92305 0 Loop time of 14.7177 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.922085182 -197.923045427 -197.923045427 Force two-norm initial, final = 0.40981 2.50832e-08 Force max component initial, final = 0.332349 1.17134e-08 Final line search alpha, max atom move = 1 1.17134e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.519 | 12.519 | 12.519 | 0.0 | 85.06 Neigh | 1.0407 | 1.0407 | 1.0407 | 0.0 | 7.07 Comm | 0.38624 | 0.38624 | 0.38624 | 0.0 | 2.62 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.01 Other | | 0.7692 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 194 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603635 -197.88554 -197.88554 19.833826 -53.760913 9.3033698 103.95902 -197.88554 0 603700 -197.88631 -197.88631 -2.007448 -3.2767368 -1.6138061 -1.1318011 -197.88631 0 603800 -197.88634 -197.88634 0.66822761 -0.20331986 -0.39444052 2.6024432 -197.88634 0 603900 -197.88635 -197.88635 0.41783731 -0.65538975 -0.96265678 2.8715585 -197.88635 0 604000 -197.88636 -197.88636 -0.050891983 -0.0020961941 -0.39598103 0.24540127 -197.88636 0 604100 -197.88636 -197.88636 0.011204052 0.018392503 0.0080322513 0.0071874016 -197.88636 0 604200 -197.88636 -197.88636 7.2138957e-07 -2.6315934e-05 -1.7096588e-06 3.0189761e-05 -197.88636 0 604300 -197.88636 -197.88636 -2.5787654e-06 -2.8090811e-06 1.3724873e-06 -6.2997025e-06 -197.88636 0 604400 -197.88636 -197.88636 2.0958294e-07 1.2123345e-07 3.6305277e-07 1.444626e-07 -197.88636 0 604441 -197.88636 -197.88636 -7.4449558e-09 7.4197646e-09 5.7943267e-08 -8.7697899e-08 -197.88636 0 Loop time of 14.6482 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.885543712 -197.886356609 -197.886356609 Force two-norm initial, final = 0.381645 3.41321e-10 Force max component initial, final = 0.333869 2.81615e-10 Final line search alpha, max atom move = 1 2.81615e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 84.28 Neigh | 1.2504 | 1.2504 | 1.2504 | 0.0 | 8.54 Comm | 0.33641 | 0.33641 | 0.33641 | 0.0 | 2.30 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.15 Other | | 0.6938 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 252 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604441 -197.85761 -197.85761 12.892959 -38.724684 8.828968 68.574594 -197.85761 0 604500 -197.85802 -197.85802 -1.8803468 0.16873234 -1.4718188 -4.337954 -197.85802 0 604600 -197.85805 -197.85805 0.14103366 0.10267437 0.45648644 -0.13605984 -197.85805 0 604700 -197.85805 -197.85805 -0.20856537 -0.14185416 -0.039394676 -0.44444726 -197.85805 0 604800 -197.85805 -197.85805 -0.068135915 -0.018358503 -0.051651913 -0.13439733 -197.85805 0 604900 -197.85805 -197.85805 -0.007969116 -0.0024635594 -0.011154264 -0.010289525 -197.85805 0 605000 -197.85805 -197.85805 2.0942426e-05 -0.00015303458 0.00015673618 5.9125678e-05 -197.85805 0 605100 -197.85805 -197.85805 1.5895569e-06 1.8165651e-06 1.6773172e-06 1.2747885e-06 -197.85805 0 605200 -197.85805 -197.85805 -1.1587932e-06 -1.1933541e-06 -1.1538402e-06 -1.1291851e-06 -197.85805 0 605300 -197.85805 -197.85805 5.6354858e-09 1.1384247e-08 -2.7940984e-09 8.3163088e-09 -197.85805 0 605397 -197.85805 -197.85805 -8.3434351e-11 3.4984895e-10 2.7503139e-11 -6.2765514e-10 -197.85805 0 Loop time of 16.2259 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.857611469 -197.858052575 -197.858052575 Force two-norm initial, final = 0.258543 3.40105e-12 Force max component initial, final = 0.220269 2.01598e-12 Final line search alpha, max atom move = 1 2.01598e-12 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.669 | 14.669 | 14.669 | 0.0 | 90.40 Neigh | 0.46257 | 0.46257 | 0.46257 | 0.0 | 2.85 Comm | 0.2555 | 0.2555 | 0.2555 | 0.0 | 1.57 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 0.01 Other | | 0.8371 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 605397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605397 -197.84026 -197.84026 4.5524124 -31.427224 -6.052256 51.136717 -197.84026 0 605400 -197.84029 -197.84029 -0.27130741 10.693656 -22.743756 11.236177 -197.84029 0 605500 -197.8405 -197.8405 -1.3859998 -3.4851253 -0.64006304 -0.032810948 -197.8405 0 605600 -197.8405 -197.8405 -0.27828479 -0.44443592 -0.5602588 0.16984034 -197.8405 0 605700 -197.8405 -197.8405 -0.043070187 -0.43463081 0.65377363 -0.34835338 -197.8405 0 605783 -197.8405 -197.8405 -0.0014217091 0.013414889 -0.0042533322 -0.013426684 -197.8405 0 Loop time of 6.72862 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.840261811 -197.840502769 -197.840502769 Force two-norm initial, final = 0.19619 7.10948e-05 Force max component initial, final = 0.164281 4.31312e-05 Final line search alpha, max atom move = 1 4.31312e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9033 | 5.9033 | 5.9033 | 0.0 | 87.73 Neigh | 0.363 | 0.363 | 0.363 | 0.0 | 5.39 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 1.58 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.3553 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 605783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605783 -197.83377 -197.83377 2.3701755 -7.985851 -5.618049 20.714426 -197.83377 0 605800 -197.83381 -197.83381 -4.0917948 -4.8236159 -1.8939651 -5.5578034 -197.83381 0 605900 -197.83381 -197.83381 -0.0083928776 0.010461085 0.0085498333 -0.044189551 -197.83381 0 606000 -197.83381 -197.83381 0.0035247616 0.02900999 0.013256607 -0.031692313 -197.83381 0 606100 -197.83381 -197.83381 0.00034178182 -0.034843476 0.0043814076 0.031487414 -197.83381 0 606200 -197.83381 -197.83381 -0.047424617 -0.043506501 -0.016212458 -0.082554891 -197.83381 0 606300 -197.83381 -197.83381 -5.4050325e-05 -3.1368594e-05 -5.2586315e-05 -7.8196066e-05 -197.83381 0 606305 -197.83381 -197.83381 7.2230754e-07 -9.1677504e-06 2.1181953e-05 -9.8472803e-06 -197.83381 0 Loop time of 8.66383 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.833774607 -197.833810911 -197.833810911 Force two-norm initial, final = 0.0748073 1.15007e-07 Force max component initial, final = 0.0665521 6.80569e-08 Final line search alpha, max atom move = 1 6.80569e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9598 | 7.9598 | 7.9598 | 0.0 | 91.87 Neigh | 0.08176 | 0.08176 | 0.08176 | 0.0 | 0.94 Comm | 0.19069 | 0.19069 | 0.19069 | 0.0 | 2.20 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.4303 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 606305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606305 -197.83693 -197.83693 7.2716562 2.2335454 3.3342557 16.247167 -197.83693 0 606400 -197.83694 -197.83694 0.12248436 0.11607198 0.17673738 0.074643733 -197.83694 0 606500 -197.83694 -197.83694 -0.0010232908 -0.0063249488 0.0054033317 -0.0021482553 -197.83694 0 606600 -197.83694 -197.83694 0.00031920112 0.0065645884 -0.0053739941 -0.00023299085 -197.83694 0 606700 -197.83694 -197.83694 -0.00013006511 -0.0001276764 -0.00012590222 -0.00013661671 -197.83694 0 606800 -197.83694 -197.83694 1.7721901e-08 3.5785574e-08 3.7159993e-08 -1.9779865e-08 -197.83694 0 606900 -197.83694 -197.83694 -7.3848743e-10 4.7099081e-10 -2.1889689e-09 -4.9748424e-10 -197.83694 0 607000 -197.83694 -197.83694 -6.649704e-09 -5.3773538e-10 -1.5163657e-08 -4.2477193e-09 -197.83694 0 607045 -197.83694 -197.83694 -6.8064079e-09 -9.3644543e-09 -5.025089e-09 -6.0296803e-09 -197.83694 0 Loop time of 12.172 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.836926146 -197.836935752 -197.836935752 Force two-norm initial, final = 0.0539777 3.99127e-11 Force max component initial, final = 0.0522006 3.00884e-11 Final line search alpha, max atom move = 1 3.00884e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 93.17 Neigh | 0.036668 | 0.036668 | 0.036668 | 0.0 | 0.30 Comm | 0.19018 | 0.19018 | 0.19018 | 0.0 | 1.56 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 0.6029 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 607045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607045 -197.8502 -197.8502 5.7967304 16.82998 -4.3041792 4.8643907 -197.8502 0 607100 -197.85025 -197.85025 -0.063009348 -0.099906927 0.35584226 -0.44496337 -197.85025 0 607200 -197.85025 -197.85025 -0.156361 -0.24533783 -0.15989977 -0.063845394 -197.85025 0 607300 -197.85025 -197.85025 -0.0044394331 -0.017071638 -0.00079437045 0.0045477095 -197.85025 0 607400 -197.85025 -197.85025 0.0045112172 0.0052110855 0.003713603 0.0046089632 -197.85025 0 607471 -197.85025 -197.85025 5.8516029e-07 9.6006245e-07 7.8878565e-08 7.1653985e-07 -197.85025 0 Loop time of 7.00838 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.850201897 -197.850245558 -197.850245558 Force two-norm initial, final = 0.06066 2.76409e-08 Force max component initial, final = 0.0540755 7.31216e-09 Final line search alpha, max atom move = 0.5 3.65608e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4454 | 6.4454 | 6.4454 | 0.0 | 91.97 Neigh | 0.027033 | 0.027033 | 0.027033 | 0.0 | 0.39 Comm | 0.09612 | 0.09612 | 0.09612 | 0.0 | 1.37 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.01 Other | | 0.4389 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 607471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607471 -197.87329 -197.87329 -4.6855739 42.251681 -11.098632 -45.209771 -197.87329 0 607500 -197.87349 -197.87349 -1.4090858 -2.6818271 -2.3743925 0.82896206 -197.87349 0 607600 -197.87352 -197.87352 1.0727711 0.36322528 0.14789215 2.7071959 -197.87352 0 607700 -197.87352 -197.87352 0.0081234978 -0.059681197 0.061116647 0.022935044 -197.87352 0 607800 -197.87352 -197.87352 0.075549401 0.090429144 0.084968188 0.05125087 -197.87352 0 607900 -197.87352 -197.87352 0.0036359645 -0.012282868 -0.0028082938 0.025999055 -197.87352 0 608000 -197.87352 -197.87352 0.0013616226 -0.0029978184 -0.0078268682 0.014909554 -197.87352 0 608100 -197.87352 -197.87352 0.00054210422 -0.0061629832 -0.0031902569 0.010979553 -197.87352 0 608200 -197.87352 -197.87352 -0.014731072 -0.020309592 -0.014233366 -0.0096502589 -197.87352 0 608300 -197.87352 -197.87352 -2.1707242e-05 -0.0001923726 0.0002543391 -0.00012708822 -197.87352 0 608400 -197.87352 -197.87352 1.4329273e-05 5.5822438e-06 2.209005e-05 1.5315526e-05 -197.87352 0 608500 -197.87352 -197.87352 -2.6221734e-06 -3.428418e-06 -1.3591921e-06 -3.0789101e-06 -197.87352 0 608600 -197.87352 -197.87352 -3.3929676e-09 1.0980341e-09 -6.006963e-09 -5.269974e-09 -197.87352 0 608700 -197.87352 -197.87352 -3.4096193e-09 1.1458618e-08 -9.7109604e-09 -1.1976516e-08 -197.87352 0 608715 -197.87352 -197.87352 1.0828158e-09 1.9648883e-09 2.4637335e-09 -1.1801745e-09 -197.87352 0 Loop time of 20.8918 on 1 procs for 1244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.873290514 -197.873520497 -197.873520497 Force two-norm initial, final = 0.204963 1.95703e-11 Force max component initial, final = 0.145265 7.91655e-12 Final line search alpha, max atom move = 1 7.91655e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.792 | 18.792 | 18.792 | 0.0 | 89.95 Neigh | 0.55187 | 0.55187 | 0.55187 | 0.0 | 2.64 Comm | 0.38512 | 0.38512 | 0.38512 | 0.0 | 1.84 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 0.01 Other | | 1.16 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 116 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 : 608715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608715 -197.90498 -197.90498 -14.41083 41.551543 -18.762324 -66.021708 -197.90498 0 608800 -197.90544 -197.90544 -3.4315164 -4.5446954 -4.5220182 -1.2278356 -197.90544 0 608900 -197.90546 -197.90546 -2.1050567 -1.7377608 -1.242833 -3.3345763 -197.90546 0 609000 -197.90546 -197.90546 0.12885723 -0.053795158 -0.3977391 0.83810595 -197.90546 0 609100 -197.90546 -197.90546 0.03942912 -0.18845689 0.16126986 0.14547438 -197.90546 0 609200 -197.90546 -197.90546 0.0087500632 0.0050145696 0.010513997 0.010721623 -197.90546 0 609300 -197.90546 -197.90546 0.00011948384 0.00013606438 0.00062011768 -0.00039773054 -197.90546 0 609400 -197.90546 -197.90546 5.1928448e-06 4.2875628e-06 6.0591854e-06 5.2317861e-06 -197.90546 0 609500 -197.90546 -197.90546 1.8278036e-09 -1.3752162e-07 7.9900494e-08 6.3104534e-08 -197.90546 0 609535 -197.90546 -197.90546 9.9211094e-09 -7.3327879e-09 3.7212933e-08 -1.1681688e-10 -197.90546 0 Loop time of 14.3554 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 = -197.904983044 -197.905464588 -197.905464588 Force two-norm initial, final = 0.262273 1.2378e-10 Force max component initial, final = 0.212128 1.19564e-10 Final line search alpha, max atom move = 1 1.19564e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.34 | 12.34 | 12.34 | 0.0 | 85.96 Neigh | 0.86121 | 0.86121 | 0.86121 | 0.0 | 6.00 Comm | 0.37259 | 0.37259 | 0.37259 | 0.0 | 2.60 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.034367 | 0.034367 | 0.034367 | 0.0 | 0.24 Other | | 0.7471 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 176 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609535 -197.94361 -197.94361 -29.280363 46.119919 -23.011786 -110.94922 -197.94361 0 609600 -197.9445 -197.9445 -0.078606331 -2.148547 0.98030452 0.93242351 -197.9445 0 609700 -197.94454 -197.94454 -0.0015157649 0.23094875 -0.55695984 0.3214638 -197.94454 0 609800 -197.94454 -197.94454 -0.084196225 -0.05830298 -0.023304801 -0.17098089 -197.94454 0 609900 -197.94454 -197.94454 0.0099825985 0.032900277 -0.012620182 0.0096677004 -197.94454 0 610000 -197.94454 -197.94454 0.0011291653 -0.0053597465 5.3137556e-05 0.0086941049 -197.94454 0 610100 -197.94454 -197.94454 0.00021935392 6.3206766e-05 0.0006556863 -6.0831299e-05 -197.94454 0 610200 -197.94454 -197.94454 1.2241178e-06 3.1073725e-06 7.5486162e-06 -6.9836353e-06 -197.94454 0 610220 -197.94454 -197.94454 5.2479597e-06 6.922986e-06 2.9299301e-06 5.8909629e-06 -197.94454 0 Loop time of 11.8353 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.943605587 -197.944540583 -197.944540583 Force two-norm initial, final = 0.397912 3.10263e-08 Force max component initial, final = 0.356443 2.22323e-08 Final line search alpha, max atom move = 1 2.22323e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 89.38 Neigh | 0.48065 | 0.48065 | 0.48065 | 0.0 | 4.06 Comm | 0.21792 | 0.21792 | 0.21792 | 0.0 | 1.84 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.01 Other | | 0.5569 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 114 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 : 610220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610220 -197.98778 -197.98778 -19.370466 66.859357 -22.869182 -102.10157 -197.98778 0 610300 -197.98869 -197.98869 2.1403965 0.65371121 0.040984496 5.7264938 -197.98869 0 610400 -197.98873 -197.98873 -0.99094801 -1.4115474 -1.4090719 -0.15222468 -197.98873 0 610500 -197.98873 -197.98873 0.24655664 0.25835946 -0.011154719 0.49246518 -197.98873 0 610600 -197.98873 -197.98873 -0.008539177 -0.054458729 -0.12051568 0.14935688 -197.98873 0 610700 -197.98873 -197.98873 -0.0044488637 -0.00094983892 0.0028672401 -0.015263992 -197.98873 0 610800 -197.98873 -197.98873 2.8183503e-05 -8.5299285e-05 4.3680948e-05 0.00012616885 -197.98873 0 610900 -197.98873 -197.98873 -1.1329896e-05 -4.5347519e-06 -1.1488519e-05 -1.7966418e-05 -197.98873 0 611000 -197.98873 -197.98873 -3.2732867e-07 -9.6922133e-07 -1.2578862e-06 1.2451215e-06 -197.98873 0 611100 -197.98873 -197.98873 3.8500483e-10 -5.8735196e-09 1.1653934e-08 -4.6253995e-09 -197.98873 0 611131 -197.98873 -197.98873 4.0240275e-10 -1.9492431e-09 1.5572258e-09 1.5992256e-09 -197.98873 0 Loop time of 15.9306 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.987775205 -197.988732321 -197.988732321 Force two-norm initial, final = 0.40445 1.36835e-11 Force max component initial, final = 0.327946 6.25834e-12 Final line search alpha, max atom move = 1 6.25834e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.803 | 13.803 | 13.803 | 0.0 | 86.64 Neigh | 0.98206 | 0.98206 | 0.98206 | 0.0 | 6.16 Comm | 0.31345 | 0.31345 | 0.31345 | 0.0 | 1.97 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.01 Other | | 0.8302 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 204 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611131 -198.03428 -198.03428 -35.385982 52.783893 -28.833868 -130.10797 -198.03428 0 611200 -198.03554 -198.03554 -0.17396077 0.37011614 -1.4095752 0.51757675 -198.03554 0 611300 -198.03556 -198.03556 0.64456974 0.85475919 0.77265836 0.30629167 -198.03556 0 611400 -198.03556 -198.03556 -0.1406625 -0.045920261 0.078155497 -0.45422274 -198.03556 0 611500 -198.03556 -198.03556 0.0051065634 -0.61358853 -0.07427949 0.70318771 -198.03556 0 611600 -198.03556 -198.03556 0.00095975431 0.0057649203 -0.00044615006 -0.0024395073 -198.03556 0 611637 -198.03556 -198.03556 -0.0036788835 -0.0034623303 -0.0078017081 0.00022738803 -198.03556 0 Loop time of 8.7073 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034281287 -198.035562647 -198.035562647 Force two-norm initial, final = 0.466156 2.96679e-05 Force max component initial, final = 0.417843 2.50525e-05 Final line search alpha, max atom move = 1 2.50525e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7579 | 7.7579 | 7.7579 | 0.0 | 89.10 Neigh | 0.40345 | 0.40345 | 0.40345 | 0.0 | 4.63 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 2.14 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.25 Other | | 0.3375 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 611637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611637 -198.08 -198.08 -19.572653 71.74779 -26.6388 -103.82695 -198.08 0 611700 -198.08099 -198.08099 8.8821556 10.025586 9.5322729 7.0886076 -198.08099 0 611800 -198.08105 -198.08105 -0.29977087 -1.2513994 -1.7272259 2.0793126 -198.08105 0 611900 -198.08105 -198.08105 -0.51936775 -0.88149065 -1.0891084 0.41249577 -198.08105 0 612000 -198.08106 -198.08106 0.18213668 0.12991189 0.21776605 0.1987321 -198.08106 0 612100 -198.08106 -198.08106 -0.20880174 -0.1790814 -0.15662611 -0.2906977 -198.08106 0 612200 -198.08106 -198.08106 0.020690778 0.045855048 0.021025368 -0.0048080804 -198.08106 0 612300 -198.08106 -198.08106 0.012621964 0.013741748 0.022492959 0.0016311862 -198.08106 0 612400 -198.08106 -198.08106 0.0059121924 0.0010299352 0.0078704551 0.0088361868 -198.08106 0 612500 -198.08106 -198.08106 -1.3855344e-05 -1.3164577e-05 -1.4888403e-05 -1.3513052e-05 -198.08106 0 612600 -198.08106 -198.08106 1.0276456e-07 6.222909e-08 1.4252526e-07 1.0353931e-07 -198.08106 0 612620 -198.08106 -198.08106 -4.1935776e-10 9.7098846e-11 -1.2740103e-09 -8.1161843e-11 -198.08106 0 Loop time of 16.9601 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08000361 -198.081055895 -198.081055895 Force two-norm initial, final = 0.419876 2.05335e-11 Force max component initial, final = 0.333362 5.04072e-12 Final line search alpha, max atom move = 1 5.04072e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.913 | 14.913 | 14.913 | 0.0 | 87.93 Neigh | 0.87352 | 0.87352 | 0.87352 | 0.0 | 5.15 Comm | 0.33057 | 0.33057 | 0.33057 | 0.0 | 1.95 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.13 Other | | 0.8203 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 Neighbor list builds = 173 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612620 -198.12037 -198.12037 -20.043745 67.258998 -28.429361 -98.960873 -198.12037 0 612700 -198.12121 -198.12121 2.9143808 2.6639496 2.5453516 3.5338412 -198.12121 0 612800 -198.12126 -198.12126 -4.5252666 -4.4382607 -4.6172817 -4.5202574 -198.12126 0 612900 -198.12126 -198.12126 -0.13214838 -0.22959182 -0.20999708 0.043143763 -198.12126 0 613000 -198.12126 -198.12126 0.09458153 0.037295599 0.10485143 0.14159756 -198.12126 0 613100 -198.12126 -198.12126 0.078117599 0.001569893 0.00050498734 0.23227792 -198.12126 0 613200 -198.12126 -198.12126 0.069293875 0.019615955 0.0029052908 0.18536038 -198.12126 0 613300 -198.12126 -198.12126 0.068069075 0.015643427 0.020791279 0.16777252 -198.12126 0 613400 -198.12126 -198.12126 -0.040697907 0.032025464 -0.12972629 -0.024392892 -198.12126 0 613500 -198.12126 -198.12126 -0.012735764 -0.039028243 0.0083281669 -0.0075072169 -198.12126 0 613600 -198.12126 -198.12126 -5.0981858e-05 -8.5794119e-05 -2.9581902e-05 -3.7569554e-05 -198.12126 0 613700 -198.12126 -198.12126 2.3340332e-09 -1.2221337e-06 1.4604307e-06 -2.3129485e-07 -198.12126 0 613800 -198.12126 -198.12126 -1.0073473e-09 1.4595051e-09 -7.739437e-09 3.25789e-09 -198.12126 0 613834 -198.12126 -198.12126 3.0824554e-09 3.4935415e-09 6.5408152e-10 5.0997432e-09 -198.12126 0 Loop time of 21.2828 on 1 procs for 1214 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.120373263 -198.121263779 -198.121263779 Force two-norm initial, final = 0.399612 2.06441e-11 Force max component initial, final = 0.317683 1.63736e-11 Final line search alpha, max atom move = 1 1.63736e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.283 | 18.283 | 18.283 | 0.0 | 85.91 Neigh | 1.2927 | 1.2927 | 1.2927 | 0.0 | 6.07 Comm | 0.54898 | 0.54898 | 0.54898 | 0.0 | 2.58 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.055438 | 0.055438 | 0.055438 | 0.0 | 0.26 Other | | 1.102 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 270 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613834 -198.15184 -198.15184 -19.143604 64.42342 -30.357572 -91.496659 -198.15184 0 613900 -198.15258 -198.15258 1.1560023 1.7051827 1.2984772 0.46434689 -198.15258 0 614000 -198.15261 -198.15261 0.082774299 0.15683697 0.099488515 -0.0080025896 -198.15261 0 614100 -198.15261 -198.15261 0.0022345931 0.082984211 -0.19081206 0.11453163 -198.15261 0 614200 -198.15261 -198.15261 -0.00082763192 -0.0068617088 -0.019793599 0.024172412 -198.15261 0 614292 -198.15261 -198.15261 0.0003405505 0.00028126305 0.00067801161 6.2376823e-05 -198.15261 0 Loop time of 8.14912 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.151835666 -198.152612462 -198.152612462 Force two-norm initial, final = 0.375452 2.47849e-06 Force max component initial, final = 0.293682 2.17621e-06 Final line search alpha, max atom move = 1 2.17621e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.055 | 7.055 | 7.055 | 0.0 | 86.57 Neigh | 0.5274 | 0.5274 | 0.5274 | 0.0 | 6.47 Comm | 0.23905 | 0.23905 | 0.23905 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.01 Other | | 0.3266 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 Neighbor list builds = 112 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 : 614292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614292 -198.17142 -198.17142 -8.1605307 42.266137 -23.324168 -43.423561 -198.17142 0 614300 -198.17155 -198.17155 -1.4249521 -3.8223418 -1.8565729 1.4040583 -198.17155 0 614400 -198.17162 -198.17162 -2.5447258 -2.852515 -0.31167001 -4.4699922 -198.17162 0 614500 -198.17162 -198.17162 -0.021422351 -0.025047489 -0.08908235 0.049862785 -198.17162 0 614600 -198.17162 -198.17162 -0.043659743 -0.11121674 -0.074292498 0.054530012 -198.17162 0 614700 -198.17162 -198.17162 -0.00029551958 0.00079720652 0.00078172059 -0.0024654858 -198.17162 0 614800 -198.17162 -198.17162 -0.0009250327 -0.0013369285 -0.00043990543 -0.00099826412 -198.17162 0 614900 -198.17162 -198.17162 -7.0379506e-06 -4.4439342e-05 6.455361e-05 -4.122812e-05 -198.17162 0 615000 -198.17162 -198.17162 -4.3015209e-08 5.4660544e-06 -3.6303369e-06 -1.9647631e-06 -198.17162 0 615046 -198.17162 -198.17162 -4.9586255e-08 -1.7820592e-08 7.2249997e-08 -2.0318817e-07 -198.17162 0 Loop time of 12.6542 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171415647 -198.171620373 -198.171620373 Force two-norm initial, final = 0.210478 7.38595e-10 Force max component initial, final = 0.139351 6.52106e-10 Final line search alpha, max atom move = 1 6.52106e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 89.35 Neigh | 0.32414 | 0.32414 | 0.32414 | 0.0 | 2.56 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 1.53 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.01 Other | | 0.8277 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 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 : 615046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615046 -198.17485 -198.17485 -10.419953 19.194646 -20.93487 -29.519637 -198.17485 0 615100 -198.17492 -198.17492 -0.85021018 -1.3972633 -1.2083988 0.055031592 -198.17492 0 615200 -198.17493 -198.17493 -0.14340425 -1.1087556 -1.0553283 1.7338711 -198.17493 0 615300 -198.17493 -198.17493 0.032976562 -0.10300864 -0.048354398 0.25029272 -198.17493 0 615400 -198.17493 -198.17493 0.0029074122 -0.00051683365 0.0080270713 0.0012119989 -198.17493 0 615500 -198.17493 -198.17493 -0.15351573 -0.12513903 -0.15300059 -0.18240756 -198.17493 0 615600 -198.17493 -198.17493 0.00014113722 6.0312264e-06 0.00070972582 -0.00029234538 -198.17493 0 615700 -198.17493 -198.17493 7.9500197e-05 0.00028765528 -0.00012386218 7.4707498e-05 -198.17493 0 615800 -198.17493 -198.17493 -2.5687875e-06 1.0209227e-05 -1.2726795e-05 -5.1887954e-06 -198.17493 0 615900 -198.17493 -198.17493 1.7461697e-07 4.3696403e-07 -7.345878e-08 1.6034565e-07 -198.17493 0 616000 -198.17493 -198.17493 3.8424449e-08 -7.134941e-09 1.0158192e-07 2.082637e-08 -198.17493 0 616100 -198.17493 -198.17493 3.3007882e-09 -4.6839672e-09 7.701328e-09 6.8850038e-09 -198.17493 0 616141 -198.17493 -198.17493 -2.9066433e-10 3.7385295e-10 -5.3848519e-10 -7.0736075e-10 -198.17493 0 Loop time of 18.3144 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174854109 -198.174931743 -198.174931743 Force two-norm initial, final = 0.131965 6.0209e-12 Force max component initial, final = 0.094727 2.26993e-12 Final line search alpha, max atom move = 1 2.26993e-12 Iterations, force evaluations = 1095 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.711 | 16.711 | 16.711 | 0.0 | 91.25 Neigh | 0.26938 | 0.26938 | 0.26938 | 0.0 | 1.47 Comm | 0.26457 | 0.26457 | 0.26457 | 0.0 | 1.44 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.11 Modify | 0.022612 | 0.022612 | 0.022612 | 0.0 | 0.12 Other | | 1.026 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 616141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616141 -198.16117 -198.16117 6.0268715 1.912649 -13.41228 29.580246 -198.16117 0 616200 -198.16126 -198.16126 1.5690298 1.2241354 1.5768142 1.9061397 -198.16126 0 616300 -198.16127 -198.16127 -0.19773139 -0.16506356 -0.44159263 0.013462014 -198.16127 0 616400 -198.16127 -198.16127 -0.15324935 -0.35201778 -0.19303117 0.085300886 -198.16127 0 616500 -198.16127 -198.16127 -0.30255289 -0.47670371 -0.083741731 -0.34721321 -198.16127 0 616600 -198.16127 -198.16127 -0.0023154616 -0.0022629432 -0.0025683262 -0.0021151154 -198.16127 0 616700 -198.16127 -198.16127 -0.00013681987 -6.8197692e-05 -0.00022544128 -0.00011682063 -198.16127 0 616800 -198.16127 -198.16127 -3.7698057e-06 -2.0205717e-06 -1.2896667e-05 3.6078218e-06 -198.16127 0 616900 -198.16127 -198.16127 -3.8533968e-08 -4.0860621e-07 3.1597318e-07 -2.2968871e-08 -198.16127 0 617000 -198.16127 -198.16127 -6.1107114e-10 3.0545188e-09 -7.4451748e-10 -4.1432148e-09 -198.16127 0 617028 -198.16127 -198.16127 -1.8301616e-10 -4.6763528e-10 4.7015493e-10 -5.5156813e-10 -198.16127 0 Loop time of 14.8104 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161167447 -198.161266982 -198.161266982 Force two-norm initial, final = 0.106725 4.255e-12 Force max component initial, final = 0.0949154 1.76976e-12 Final line search alpha, max atom move = 1 1.76976e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.512 | 13.512 | 13.512 | 0.0 | 91.23 Neigh | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.85 Comm | 0.28001 | 0.28001 | 0.28001 | 0.0 | 1.89 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.01 Other | | 0.8907 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 617028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617028 -198.13118 -198.13118 19.083279 -11.475478 -4.4121802 73.137494 -198.13118 0 617100 -198.13166 -198.13166 -4.5966122 -5.1795713 -2.7978508 -5.8124143 -198.13166 0 617200 -198.13167 -198.13167 -0.52227633 -0.77854685 -0.53080705 -0.25747508 -198.13167 0 617300 -198.13167 -198.13167 0.3369998 0.58852036 0.48754415 -0.065065102 -198.13167 0 617400 -198.13168 -198.13168 -0.03448786 -0.13895582 -0.083549124 0.11904137 -198.13168 0 617500 -198.13168 -198.13168 -0.00018817198 -0.00036214535 -0.00011287911 -8.9491471e-05 -198.13168 0 617600 -198.13168 -198.13168 -3.5138603e-05 -2.6029231e-05 -8.0424395e-06 -7.1344137e-05 -198.13168 0 617700 -198.13168 -198.13168 -1.3635346e-06 -4.1489924e-06 -9.4004598e-07 9.9843441e-07 -198.13168 0 617800 -198.13168 -198.13168 3.583533e-07 1.2096378e-07 5.8522965e-07 3.6886646e-07 -198.13168 0 617809 -198.13168 -198.13168 -1.8197686e-08 7.4594454e-08 -1.2584165e-07 -3.34586e-09 -198.13168 0 Loop time of 13.216 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131184849 -198.131675444 -198.131675444 Force two-norm initial, final = 0.242779 4.89147e-10 Force max component initial, final = 0.234689 4.03858e-10 Final line search alpha, max atom move = 1 4.03858e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.822 | 11.822 | 11.822 | 0.0 | 89.45 Neigh | 0.41976 | 0.41976 | 0.41976 | 0.0 | 3.18 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 1.83 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 0.7307 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 94 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 : 617809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617809 -198.08758 -198.08758 25.186831 -31.08289 0.95760612 105.68578 -198.08758 0 617900 -198.08855 -198.08855 0.15935963 -2.3121666 1.7143416 1.0759039 -198.08855 0 618000 -198.08857 -198.08857 -0.067056884 -0.25624637 0.24072911 -0.1856534 -198.08857 0 618100 -198.08857 -198.08857 -0.063008931 -0.16082581 -0.074534005 0.046333027 -198.08857 0 618200 -198.08857 -198.08857 -0.010767884 -0.033189638 0.067233834 -0.066347847 -198.08857 0 618300 -198.08857 -198.08857 0.0010842498 -5.9873033e-05 0.0027185846 0.0005940378 -198.08857 0 618400 -198.08857 -198.08857 1.9121568e-05 -6.7328554e-06 3.4035113e-05 3.0062447e-05 -198.08857 0 618500 -198.08857 -198.08857 -2.4184785e-05 -1.4530446e-05 -6.1999131e-05 3.9752236e-06 -198.08857 0 618530 -198.08857 -198.08857 2.2735529e-05 3.7698403e-06 3.3781647e-06 6.1058583e-05 -198.08857 0 Loop time of 12.3864 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087581044 -198.088572336 -198.088572336 Force two-norm initial, final = 0.360291 1.9692e-07 Force max component initial, final = 0.339172 1.95926e-07 Final line search alpha, max atom move = 1 1.95926e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 88.67 Neigh | 0.41884 | 0.41884 | 0.41884 | 0.0 | 3.38 Comm | 0.26448 | 0.26448 | 0.26448 | 0.0 | 2.14 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.7188 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 114 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 : 618530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618530 -198.03369 -198.03369 24.104726 -54.76695 2.3824438 124.69869 -198.03369 0 618600 -198.03506 -198.03506 2.8183018 14.459978 2.3359891 -8.3410621 -198.03506 0 618700 -198.03511 -198.03511 -0.40615242 -0.53928336 -0.68626137 0.0070874668 -198.03511 0 618800 -198.03511 -198.03511 -0.13292434 -0.21430103 -0.18224348 -0.0022284974 -198.03511 0 618900 -198.03511 -198.03511 -0.21112856 -0.038186946 -0.15909683 -0.43610189 -198.03511 0 619000 -198.03511 -198.03511 -0.0005356693 -0.017067286 -0.0056540852 0.021114364 -198.03511 0 619100 -198.03511 -198.03511 -0.00029360936 -0.0002102653 6.7470598e-05 -0.00073803339 -198.03511 0 619167 -198.03511 -198.03511 9.2752577e-06 -1.068133e-05 1.1801864e-05 2.6705239e-05 -198.03511 0 Loop time of 11.1779 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.033692646 -198.035109774 -198.035109774 Force two-norm initial, final = 0.445334 1.01704e-07 Force max component initial, final = 0.400254 8.57019e-08 Final line search alpha, max atom move = 1 8.57019e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7635 | 9.7635 | 9.7635 | 0.0 | 87.35 Neigh | 0.66136 | 0.66136 | 0.66136 | 0.0 | 5.92 Comm | 0.21797 | 0.21797 | 0.21797 | 0.0 | 1.95 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.01 Other | | 0.5336 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619167 -197.9735 -197.9735 27.436174 -64.807723 6.1638103 140.95243 -197.9735 0 619200 -197.97512 -197.97512 -0.062792542 -0.71961988 -0.23451262 0.76575488 -197.97512 0 619300 -197.97524 -197.97524 0.96690732 -0.023957896 -1.7302302 4.6549101 -197.97524 0 619400 -197.97526 -197.97526 2.5921485 1.1154529 1.5041997 5.156793 -197.97526 0 619500 -197.97527 -197.97527 -0.17187231 -0.22838456 -0.12176418 -0.16546819 -197.97527 0 619600 -197.97527 -197.97527 0.0078940803 -0.032944209 0.019192136 0.037434314 -197.97527 0 619700 -197.97527 -197.97527 -0.013440816 -0.033720968 0.015320778 -0.021922258 -197.97527 0 619800 -197.97527 -197.97527 0.004336655 -0.0042322025 0.014746205 0.0024959624 -197.97527 0 619900 -197.97527 -197.97527 0.0027455516 0.0023423177 0.0030117495 0.0028825876 -197.97527 0 619971 -197.97527 -197.97527 8.8738944e-09 -2.2432855e-06 2.5985823e-06 -3.2867508e-07 -197.97527 0 Loop time of 14.4984 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.973501348 -197.975266552 -197.975266552 Force two-norm initial, final = 0.507303 2.23485e-08 Force max component initial, final = 0.452498 8.34312e-09 Final line search alpha, max atom move = 0.5 4.17156e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 85.75 Neigh | 0.89465 | 0.89465 | 0.89465 | 0.0 | 6.17 Comm | 0.31838 | 0.31838 | 0.31838 | 0.0 | 2.20 Output | 0.016538 | 0.016538 | 0.016538 | 0.0 | 0.11 Modify | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.15 Other | | 0.8145 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 238 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619971 -197.948 -197.948 26.847382 -1.6889209 -18.94133 101.1724 -197.948 0 620000 -197.94847 -197.94847 0.78869569 -2.2542439 2.3634375 2.2568935 -197.94847 0 620100 -197.94856 -197.94856 -3.0417898 -5.4079805 -4.4634306 0.7460418 -197.94856 0 620200 -197.94857 -197.94857 -0.064047636 -0.04289947 0.0048305435 -0.15407398 -197.94857 0 620300 -197.94857 -197.94857 0.33354885 0.57643026 0.46707575 -0.042859471 -197.94857 0 620400 -197.94857 -197.94857 -0.069388818 -0.016804311 -0.068482798 -0.12287935 -197.94857 0 620500 -197.94857 -197.94857 -0.0052962417 -4.6055228e-06 -0.0076798444 -0.0082042751 -197.94857 0 620600 -197.94857 -197.94857 -0.0086092686 -0.020318195 -0.0015721398 -0.0039374705 -197.94857 0 620700 -197.94857 -197.94857 -0.00025678934 0.0020999428 0.0026250152 -0.005495326 -197.94857 0 620780 -197.94857 -197.94857 -8.2870133e-05 -4.927683e-05 -0.00010695627 -9.2377297e-05 -197.94857 0 Loop time of 14.0406 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.948000819 -197.948570557 -197.948570557 Force two-norm initial, final = 0.333904 4.9247e-07 Force max component initial, final = 0.324859 3.43522e-07 Final line search alpha, max atom move = 1 3.43522e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 86.85 Neigh | 0.75042 | 0.75042 | 0.75042 | 0.0 | 5.34 Comm | 0.29943 | 0.29943 | 0.29943 | 0.0 | 2.13 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 0.7941 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 133 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 : 620780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620780 -197.88187 -197.88187 30.011107 -66.898173 1.1431815 155.78831 -197.88187 0 620800 -197.88367 -197.88367 10.574007 43.13123 7.899412 -19.30862 -197.88367 0 620900 -197.88388 -197.88388 0.042720481 1.9279767 2.4238218 -4.223637 -197.88388 0 621000 -197.8839 -197.8839 0.070567232 1.1346172 -1.7235901 0.80067456 -197.8839 0 621100 -197.88391 -197.88391 -0.1452415 -0.44148229 -0.15869693 0.16445471 -197.88391 0 621200 -197.88391 -197.88391 -0.1775762 -0.079606215 -0.41350523 -0.039617171 -197.88391 0 621300 -197.88391 -197.88391 0.004123713 0.045313084 0.0084085077 -0.041350452 -197.88391 0 621400 -197.88391 -197.88391 0.0025072992 0.0023697853 0.0031315941 0.0020205182 -197.88391 0 621467 -197.88391 -197.88391 0.00034705174 -0.0022150232 0.00080276293 0.0024534155 -197.88391 0 Loop time of 12.1878 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.881868886 -197.88390912 -197.88390912 Force two-norm initial, final = 0.55415 1.90644e-05 Force max component initial, final = 0.500326 7.87783e-06 Final line search alpha, max atom move = 1 7.87783e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 85.34 Neigh | 0.8699 | 0.8699 | 0.8699 | 0.0 | 7.14 Comm | 0.29955 | 0.29955 | 0.29955 | 0.0 | 2.46 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.31 Other | | 0.5788 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 621467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621467 -197.82082 -197.82082 37.414057 -69.063163 9.4755172 171.82982 -197.82082 0 621500 -197.82275 -197.82275 3.2751092 2.9967418 1.5287467 5.2998391 -197.82275 0 621600 -197.82287 -197.82287 -4.6333139 -5.0065922 -2.9062857 -5.9870638 -197.82287 0 621700 -197.8229 -197.8229 -0.21382601 -0.6050213 -0.36233269 0.32587595 -197.8229 0 621800 -197.82291 -197.82291 0.17955327 0.16680188 0.35184508 0.020012847 -197.82291 0 621900 -197.82291 -197.82291 0.25943559 -0.015303333 0.4406238 0.35298631 -197.82291 0 622000 -197.82291 -197.82291 0.024514027 -0.086509726 0.19097985 -0.030928041 -197.82291 0 622100 -197.82291 -197.82291 0.027309512 0.07685664 0.043701874 -0.038629976 -197.82291 0 622200 -197.82291 -197.82291 0.030199005 0.086941406 0.12932995 -0.12567434 -197.82291 0 622300 -197.82291 -197.82291 0.025225175 0.019234292 -0.0054277119 0.061868946 -197.82291 0 622400 -197.82291 -197.82291 0.00031091758 0.00055498264 -1.0232709e-05 0.0003880028 -197.82291 0 622500 -197.82291 -197.82291 2.9787714e-05 2.2801278e-05 1.0234811e-05 5.6327053e-05 -197.82291 0 622600 -197.82291 -197.82291 2.1532861e-08 4.3892148e-08 4.1971547e-08 -2.1265111e-08 -197.82291 0 622700 -197.82291 -197.82291 -6.662242e-09 -7.7446187e-09 -2.5001387e-08 1.2759279e-08 -197.82291 0 622800 -197.82291 -197.82291 -4.9638677e-12 8.7397358e-10 -8.2582209e-10 -6.3043093e-11 -197.82291 0 622877 -197.82291 -197.82291 -1.2768255e-11 4.0990424e-10 2.4131523e-10 -6.8952423e-10 -197.82291 0 Loop time of 24.3599 on 1 procs for 1410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.820819639 -197.822906972 -197.822906972 Force two-norm initial, final = 0.604021 2.77537e-12 Force max component initial, final = 0.551961 2.21455e-12 Final line search alpha, max atom move = 1 2.21455e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.144 | 21.144 | 21.144 | 0.0 | 86.80 Neigh | 1.2211 | 1.2211 | 1.2211 | 0.0 | 5.01 Comm | 0.59913 | 0.59913 | 0.59913 | 0.0 | 2.46 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.0028481 | 0.0028481 | 0.0028481 | 0.0 | 0.01 Other | | 1.393 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 268 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622877 -197.76689 -197.76689 25.055727 -66.546737 4.3398511 137.37407 -197.76689 0 622900 -197.76826 -197.76826 14.534915 13.497547 11.887278 18.219919 -197.76826 0 623000 -197.76845 -197.76845 5.8073139 4.568022 6.5177365 6.3361832 -197.76845 0 623100 -197.76849 -197.76849 0.92241762 2.7378315 3.0342197 -3.0047983 -197.76849 0 623200 -197.76852 -197.76852 -1.5869969 -0.36814098 -0.6886417 -3.7042079 -197.76852 0 623300 -197.76852 -197.76852 0.69878004 0.65860479 1.1904645 0.24727081 -197.76852 0 623400 -197.76853 -197.76853 -0.24539118 -0.2343254 -0.062246151 -0.439602 -197.76853 0 623500 -197.76853 -197.76853 0.046104257 0.0079386023 0.044569398 0.085804771 -197.76853 0 623600 -197.76853 -197.76853 0.17243256 0.18451915 0.18158495 0.15119358 -197.76853 0 623700 -197.76853 -197.76853 -2.0591825e-05 -0.00011423685 -6.5389588e-05 0.00011785096 -197.76853 0 623800 -197.76853 -197.76853 -4.8987058e-06 2.5161523e-05 1.482326e-05 -5.46809e-05 -197.76853 0 623900 -197.76853 -197.76853 3.5582962e-08 3.4112241e-08 5.1537942e-08 2.1098701e-08 -197.76853 0 624000 -197.76853 -197.76853 -9.2847394e-09 -3.6336462e-08 5.5564668e-08 -4.7082424e-08 -197.76853 0 624040 -197.76853 -197.76853 9.1169267e-10 2.3666653e-09 1.3552839e-09 -9.8687124e-10 -197.76853 0 Loop time of 21.2109 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.766892126 -197.768527439 -197.768527439 Force two-norm initial, final = 0.498586 1.68166e-11 Force max component initial, final = 0.441396 7.60821e-12 Final line search alpha, max atom move = 1 7.60821e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.391 | 17.391 | 17.391 | 0.0 | 81.99 Neigh | 2.0837 | 2.0837 | 2.0837 | 0.0 | 9.82 Comm | 0.47592 | 0.47592 | 0.47592 | 0.0 | 2.24 Output | 0.016829 | 0.016829 | 0.016829 | 0.0 | 0.08 Modify | 0.022652 | 0.022652 | 0.022652 | 0.0 | 0.11 Other | | 1.221 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 434 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624040 -197.7213 -197.7213 15.094866 -60.324076 -3.5104188 109.11909 -197.7213 0 624100 -197.72234 -197.72234 4.3996578 7.6366841 5.8624928 -0.30020339 -197.72234 0 624200 -197.72237 -197.72237 0.26755521 0.37724845 1.5098991 -1.0844819 -197.72237 0 624300 -197.72237 -197.72237 0.068108187 0.19765481 0.23818115 -0.2315114 -197.72237 0 624400 -197.72237 -197.72237 -0.0047053156 -0.00071856453 0.0072445739 -0.020641956 -197.72237 0 624500 -197.72237 -197.72237 -0.0010770001 0.0043756794 0.0020892649 -0.0096959444 -197.72237 0 624600 -197.72237 -197.72237 0.00012361788 0.0028448268 0.0045313188 -0.0070052919 -197.72237 0 624700 -197.72237 -197.72237 7.344267e-07 -3.8949025e-06 -1.3519602e-06 7.4501428e-06 -197.72237 0 624800 -197.72237 -197.72237 6.5424958e-10 3.8646912e-10 -5.7091223e-10 2.1471918e-09 -197.72237 0 624858 -197.72237 -197.72237 4.0196247e-09 7.770122e-09 -4.2210601e-09 8.5098121e-09 -197.72237 0 Loop time of 13.9638 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.721304056 -197.722373171 -197.722373171 Force two-norm initial, final = 0.407782 4.20172e-11 Force max component initial, final = 0.350702 2.73468e-11 Final line search alpha, max atom move = 1 2.73468e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 87.72 Neigh | 0.57572 | 0.57572 | 0.57572 | 0.0 | 4.12 Comm | 0.25237 | 0.25237 | 0.25237 | 0.0 | 1.81 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.01 Other | | 0.8854 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 94 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 : 624858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624858 -197.6849 -197.6849 16.849879 -44.155586 2.2079842 92.497238 -197.6849 0 624900 -197.68554 -197.68554 3.1104624 -0.072987046 6.5166489 2.8877252 -197.68554 0 625000 -197.68558 -197.68558 -1.6795707 -2.0106394 -0.27093914 -2.7571335 -197.68558 0 625100 -197.68559 -197.68559 -0.91351026 -0.56567817 -0.47727182 -1.6975808 -197.68559 0 625200 -197.68559 -197.68559 -0.28201415 -0.33725299 -0.24658461 -0.26220484 -197.68559 0 625300 -197.68559 -197.68559 -0.0029642072 0.0035622152 0.040881898 -0.053336734 -197.68559 0 625400 -197.68559 -197.68559 -0.00028433206 -0.0014577355 0.0013185313 -0.00071379199 -197.68559 0 625408 -197.68559 -197.68559 -1.3186156e-05 -4.8512743e-05 -0.00010037668 0.00010933096 -197.68559 0 Loop time of 10.2223 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.684900276 -197.685589428 -197.685589428 Force two-norm initial, final = 0.335045 7.87556e-07 Force max component initial, final = 0.297329 3.51408e-07 Final line search alpha, max atom move = 1 3.51408e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5872 | 8.5872 | 8.5872 | 0.0 | 84.00 Neigh | 0.99479 | 0.99479 | 0.99479 | 0.0 | 9.73 Comm | 0.1622 | 0.1622 | 0.1622 | 0.0 | 1.59 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.01 Other | | 0.4768 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625408 -197.65911 -197.65911 11.895713 -31.671567 1.5373303 65.821376 -197.65911 0 625500 -197.65944 -197.65944 0.067513376 0.34012454 0.83958266 -0.97716707 -197.65944 0 625600 -197.65946 -197.65946 1.2079675 1.4561079 1.3735724 0.79422223 -197.65946 0 625700 -197.65946 -197.65946 0.17196459 0.17122469 0.16217207 0.18249701 -197.65946 0 625800 -197.65947 -197.65947 0.10368777 -0.066783696 0.26043267 0.11741432 -197.65947 0 625900 -197.65947 -197.65947 0.00017609536 -0.00088640259 0.00089805013 0.00051663855 -197.65947 0 625962 -197.65947 -197.65947 0.00017925987 1.1022539e-05 0.00034354802 0.00018320906 -197.65947 0 Loop time of 9.68778 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.659113376 -197.659465113 -197.659465113 Force two-norm initial, final = 0.238828 1.57217e-06 Force max component initial, final = 0.211608 1.10453e-06 Final line search alpha, max atom move = 1 1.10453e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4823 | 8.4823 | 8.4823 | 0.0 | 87.56 Neigh | 0.52112 | 0.52112 | 0.52112 | 0.0 | 5.38 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 1.80 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.509 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 625962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625962 -197.64495 -197.64495 3.3273139 -28.203984 1.9380069 36.247918 -197.64495 0 626000 -197.64505 -197.64505 -0.66631737 -2.1205622 1.6297919 -1.5081818 -197.64505 0 626100 -197.64506 -197.64506 0.04129752 0.13590203 -0.06704797 0.055038496 -197.64506 0 626200 -197.64506 -197.64506 0.13941201 0.31481693 -0.084118594 0.18753769 -197.64506 0 626300 -197.64506 -197.64506 -0.027419411 -0.0068918845 -0.040239111 -0.035127236 -197.64506 0 626400 -197.64506 -197.64506 -0.0047777099 0.0052831476 0.00065795007 -0.020274227 -197.64506 0 626500 -197.64506 -197.64506 0.00021996518 -0.00086141039 0.0004030211 0.0011182848 -197.64506 0 626600 -197.64506 -197.64506 1.4634484e-05 8.2657357e-07 4.117935e-05 1.8975293e-06 -197.64506 0 626700 -197.64506 -197.64506 1.231379e-08 6.8725818e-07 -5.1433313e-07 -1.3598369e-07 -197.64506 0 626775 -197.64506 -197.64506 3.8102174e-08 1.4043126e-08 -1.0104516e-09 1.0127385e-07 -197.64506 0 Loop time of 13.4689 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 = -197.644945487 -197.645057991 -197.645057991 Force two-norm initial, final = 0.149776 3.30981e-10 Force max component initial, final = 0.116544 3.25596e-10 Final line search alpha, max atom move = 1 3.25596e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.159 | 12.159 | 12.159 | 0.0 | 90.27 Neigh | 0.14031 | 0.14031 | 0.14031 | 0.0 | 1.04 Comm | 0.30094 | 0.30094 | 0.30094 | 0.0 | 2.23 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.15 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.01 Other | | 0.8465 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 626775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626775 -197.64266 -197.64266 18.78955 11.38276 7.4012501 37.584639 -197.64266 0 626800 -197.6427 -197.6427 -4.9492596 -3.1842504 -4.6878385 -6.9756899 -197.6427 0 626900 -197.64272 -197.64272 -0.0045055291 -1.6643077 0.22219479 1.4285963 -197.64272 0 627000 -197.64272 -197.64272 -0.16701937 0.78039625 -0.78959481 -0.49185954 -197.64272 0 627100 -197.64272 -197.64272 -0.045498412 -0.14653277 -0.030579058 0.040616596 -197.64272 0 627200 -197.64272 -197.64272 0.012041755 -0.013489901 0.028161196 0.02145397 -197.64272 0 627289 -197.64272 -197.64272 -0.00015339909 -0.00026417427 -0.00012782316 -6.8199849e-05 -197.64272 0 Loop time of 8.71172 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.642661688 -197.642719423 -197.642719423 Force two-norm initial, final = 0.128903 1.01059e-06 Force max component initial, final = 0.120846 8.49474e-07 Final line search alpha, max atom move = 1 8.49474e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6968 | 7.6968 | 7.6968 | 0.0 | 88.35 Neigh | 0.3102 | 0.3102 | 0.3102 | 0.0 | 3.56 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 2.41 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.4938 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 627289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627289 -197.65234 -197.65234 -1.8711125 6.3590871 4.2947261 -16.267151 -197.65234 0 627300 -197.65237 -197.65237 1.5152727 1.1390752 1.8228297 1.583913 -197.65237 0 627400 -197.65237 -197.65237 -0.40547204 -0.85402124 -0.46157345 0.099178558 -197.65237 0 627500 -197.65237 -197.65237 -0.85838872 -0.73117678 -1.1922108 -0.65177854 -197.65237 0 627600 -197.65238 -197.65238 0.10623309 0.15634416 0.1012517 0.061103425 -197.65238 0 627700 -197.65238 -197.65238 0.13012829 0.092303876 0.13890286 0.15917813 -197.65238 0 627800 -197.65238 -197.65238 0.0010586822 0.001715129 0.0010280052 0.00043291232 -197.65238 0 627900 -197.65238 -197.65238 0.00303635 0.0033682648 0.0013455588 0.0043952263 -197.65238 0 628000 -197.65238 -197.65238 2.5096159e-05 2.3801995e-05 2.6639393e-05 2.4847089e-05 -197.65238 0 628100 -197.65238 -197.65238 2.7271081e-08 -5.7611625e-10 5.0022024e-08 3.2367336e-08 -197.65238 0 628200 -197.65238 -197.65238 5.510827e-09 -3.1406736e-10 2.935814e-08 -1.2511592e-08 -197.65238 0 628252 -197.65238 -197.65238 5.3413066e-09 7.2066845e-09 6.145594e-09 2.6716413e-09 -197.65238 0 Loop time of 15.8899 on 1 procs for 963 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652337076 -197.65237558 -197.65237558 Force two-norm initial, final = 0.0595724 4.23701e-11 Force max component initial, final = 0.05231 2.31737e-11 Final line search alpha, max atom move = 1 2.31737e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.512 | 14.512 | 14.512 | 0.0 | 91.33 Neigh | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.73 Comm | 0.24246 | 0.24246 | 0.24246 | 0.0 | 1.53 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 1.018 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 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 : 628252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628252 -197.67363 -197.67363 1.7502607 34.756776 -2.0943755 -27.411618 -197.67363 0 628300 -197.67379 -197.67379 0.19245084 -0.0092449806 -1.2668769 1.8534744 -197.67379 0 628400 -197.6738 -197.6738 -1.5386819 -1.0926124 -2.2897578 -1.2336754 -197.6738 0 628500 -197.6738 -197.6738 0.2171307 0.00060249838 0.22599729 0.42479231 -197.6738 0 628600 -197.6738 -197.6738 0.030945941 -0.0042864697 0.028611508 0.068512784 -197.6738 0 628700 -197.6738 -197.6738 -0.00067722822 -0.0036501224 0.0022251479 -0.00060671011 -197.6738 0 628800 -197.6738 -197.6738 -6.8897948e-05 -8.7305162e-05 -6.707723e-05 -5.2311451e-05 -197.6738 0 628900 -197.6738 -197.6738 -1.2149664e-05 -1.8752045e-06 -3.0267805e-05 -4.3059831e-06 -197.6738 0 629000 -197.6738 -197.6738 4.7103773e-09 1.3126922e-08 -3.7442379e-09 4.7484478e-09 -197.6738 0 629008 -197.6738 -197.6738 4.1266856e-08 5.7325239e-07 4.7512044e-07 -9.2457226e-07 -197.6738 0 Loop time of 12.5571 on 1 procs for 756 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 = -197.673632729 -197.673803445 -197.673803445 Force two-norm initial, final = 0.145735 3.91226e-09 Force max component initial, final = 0.111765 2.97326e-09 Final line search alpha, max atom move = 1 2.97326e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 91.09 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 1.89 Comm | 0.20514 | 0.20514 | 0.20514 | 0.0 | 1.63 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.17 Other | | 0.6539 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 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 : 629008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629008 -197.70516 -197.70516 -14.70939 35.271996 -2.9776312 -76.422536 -197.70516 0 629100 -197.70563 -197.70563 2.5923531 3.3643148 0.73445647 3.678288 -197.70563 0 629200 -197.70564 -197.70564 0.086392622 -0.10157842 0.17673768 0.18401861 -197.70564 0 629300 -197.70564 -197.70564 -0.1178727 -0.20570165 -0.053931107 -0.093985357 -197.70564 0 629400 -197.70564 -197.70564 -0.03500842 -0.03164957 -0.04925525 -0.02412044 -197.70564 0 629500 -197.70564 -197.70564 -0.0061790829 -0.010608463 -0.0036658383 -0.0042629474 -197.70564 0 629600 -197.70564 -197.70564 -9.7029128e-05 -8.1415832e-05 -8.2236826e-05 -0.00012743473 -197.70564 0 629602 -197.70564 -197.70564 -2.5624088e-06 -1.2753322e-05 -2.0000222e-05 2.5066318e-05 -197.70564 0 Loop time of 10.0807 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705163852 -197.705640158 -197.705640158 Force two-norm initial, final = 0.275196 1.32162e-07 Force max component initial, final = 0.245745 8.06091e-08 Final line search alpha, max atom move = 1 8.06091e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9707 | 8.9707 | 8.9707 | 0.0 | 88.99 Neigh | 0.40058 | 0.40058 | 0.40058 | 0.0 | 3.97 Comm | 0.22257 | 0.22257 | 0.22257 | 0.0 | 2.21 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.01 Other | | 0.4854 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 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 : 629602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629602 -197.74581 -197.74581 -18.349435 47.297195 -3.2853888 -99.060113 -197.74581 0 629700 -197.7466 -197.7466 3.7089109 -3.6493945 2.4463409 12.329786 -197.7466 0 629800 -197.74663 -197.74663 2.4783626 0.39677844 2.4640085 4.574301 -197.74663 0 629900 -197.74663 -197.74663 0.39747175 0.079041928 0.55587582 0.55749749 -197.74663 0 630000 -197.74663 -197.74663 0.001224509 0.013399026 0.00047274123 -0.010198241 -197.74663 0 630100 -197.74663 -197.74663 -0.020922097 -0.0051857343 -0.045401147 -0.012179411 -197.74663 0 630200 -197.74663 -197.74663 -8.1187069e-05 -0.00017568802 -6.7904191e-05 3.1004305e-08 -197.74663 0 630300 -197.74663 -197.74663 -2.2049402e-05 -7.9966166e-06 8.224039e-05 -0.00014039198 -197.74663 0 630400 -197.74663 -197.74663 -3.1862605e-08 -8.4078179e-09 1.7817703e-07 -2.6535703e-07 -197.74663 0 630500 -197.74663 -197.74663 -2.9442515e-09 -1.0985356e-08 8.3674784e-09 -6.2148769e-09 -197.74663 0 630528 -197.74663 -197.74663 -1.2760751e-08 -2.4063724e-08 -3.5670563e-09 -1.0651473e-08 -197.74663 0 Loop time of 16.1039 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.745811618 -197.746633079 -197.746633079 Force two-norm initial, final = 0.358854 8.54725e-11 Force max component initial, final = 0.318501 7.73466e-11 Final line search alpha, max atom move = 1 7.73466e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 85.17 Neigh | 0.93723 | 0.93723 | 0.93723 | 0.0 | 5.82 Comm | 0.4119 | 0.4119 | 0.4119 | 0.0 | 2.56 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 0.01 Other | | 1.037 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 Neighbor list builds = 204 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630528 -197.79425 -197.79425 -21.325111 56.977121 -3.1200356 -117.83242 -197.79425 0 630600 -197.79537 -197.79537 -9.7500188 -4.5103935 -7.800669 -16.938994 -197.79537 0 630700 -197.79544 -197.79544 -1.0839816 -1.5756532 -1.1599256 -0.51636609 -197.79544 0 630800 -197.79545 -197.79545 0.015867981 0.021601688 -0.1287071 0.15470935 -197.79545 0 630900 -197.79545 -197.79545 -0.0027394655 0.03940032 0.0092212755 -0.056839992 -197.79545 0 631000 -197.79545 -197.79545 0.013142496 0.038369258 0.010323135 -0.0092649057 -197.79545 0 631043 -197.79545 -197.79545 -0.0014103459 -0.0014112933 -0.0024389033 -0.00038084107 -197.79545 0 Loop time of 9.62123 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.794251248 -197.795445598 -197.795445598 Force two-norm initial, final = 0.427846 1.61007e-05 Force max component initial, final = 0.378803 7.83974e-06 Final line search alpha, max atom move = 1 7.83974e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.773 | 7.773 | 7.773 | 0.0 | 80.79 Neigh | 1.2089 | 1.2089 | 1.2089 | 0.0 | 12.57 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 1.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.4534 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 230 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631043 -197.84937 -197.84937 -45.091859 49.570404 -15.772166 -169.07381 -197.84937 0 631100 -197.85128 -197.85128 -4.3359587 -0.015388303 -2.6768285 -10.315659 -197.85128 0 631200 -197.85148 -197.85148 -5.3463074 -5.8279895 -6.368043 -3.8428896 -197.85148 0 631300 -197.85152 -197.85152 -1.4570823 -0.27885276 -0.50434304 -3.588051 -197.85152 0 631400 -197.85153 -197.85153 1.5237346 2.9167933 1.3677519 0.28665859 -197.85153 0 631500 -197.85153 -197.85153 0.47408768 0.085795498 0.45824373 0.8782238 -197.85153 0 631600 -197.85154 -197.85154 -0.010296894 0.027388238 0.11914241 -0.17742133 -197.85154 0 631700 -197.85154 -197.85154 -0.048354599 -0.029840067 -0.031788257 -0.083435471 -197.85154 0 631800 -197.85154 -197.85154 -0.027235466 -0.035535367 -0.030662691 -0.015508338 -197.85154 0 631900 -197.85154 -197.85154 -0.031811465 -0.059817891 0.037808498 -0.073425002 -197.85154 0 631928 -197.85154 -197.85154 -0.0033158311 -0.0026489027 0.0010200496 -0.0083186401 -197.85154 0 Loop time of 16.8311 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849374567 -197.851535204 -197.851535204 Force two-norm initial, final = 0.576019 3.10529e-05 Force max component initial, final = 0.54344 2.6741e-05 Final line search alpha, max atom move = 1 2.6741e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 78.76 Neigh | 2.2071 | 2.2071 | 2.2071 | 0.0 | 13.11 Comm | 0.54086 | 0.54086 | 0.54086 | 0.0 | 3.21 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.13 Other | | 0.8042 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 449 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631928 -197.91091 -197.91091 -35.587745 64.757434 -7.9261914 -163.59448 -197.91091 0 632000 -197.91308 -197.91308 2.000289 2.3649646 -0.30830152 3.9442037 -197.91308 0 632100 -197.91316 -197.91316 1.0772976 0.079963632 -0.9508121 4.1027412 -197.91316 0 632200 -197.91317 -197.91317 -0.05738967 -0.023959286 -0.3737229 0.22551318 -197.91317 0 632300 -197.91318 -197.91318 0.50624288 0.21582044 0.64952006 0.65338814 -197.91318 0 632400 -197.91318 -197.91318 0.026723215 0.18844406 0.085953862 -0.19422828 -197.91318 0 632500 -197.91318 -197.91318 0.12041786 -0.020125688 0.05065604 0.33072323 -197.91318 0 632600 -197.91318 -197.91318 0.0065779861 -0.010929569 0.0048479704 0.025815557 -197.91318 0 632700 -197.91318 -197.91318 -0.00053517463 -0.00016158021 -0.00027921467 -0.001164729 -197.91318 0 632800 -197.91318 -197.91318 -1.1577979e-05 1.0564375e-05 2.8938685e-06 -4.8192181e-05 -197.91318 0 632900 -197.91318 -197.91318 -2.36293e-06 -3.0852218e-07 -1.0835939e-06 -5.6966739e-06 -197.91318 0 633000 -197.91318 -197.91318 2.388384e-09 -1.6773306e-09 1.1005105e-09 7.7419722e-09 -197.91318 0 633100 -197.91318 -197.91318 -1.2656814e-09 -1.194879e-09 -9.7533836e-10 -1.6268269e-09 -197.91318 0 633136 -197.91318 -197.91318 -2.1133702e-10 4.5595495e-10 2.6526608e-10 -1.3552321e-09 -197.91318 0 Loop time of 20.8427 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.910914993 -197.913178569 -197.913178569 Force two-norm initial, final = 0.574036 5.04298e-12 Force max component initial, final = 0.52564 4.35523e-12 Final line search alpha, max atom move = 1 4.35523e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 87.81 Neigh | 0.95389 | 0.95389 | 0.95389 | 0.0 | 4.58 Comm | 0.52008 | 0.52008 | 0.52008 | 0.0 | 2.50 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0024185 | 0.0024185 | 0.0024185 | 0.0 | 0.01 Other | | 1.064 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23205 ave 23205 max 23205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23205 Ave neighs/atom = 200.043 Neighbor list builds = 208 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633136 -197.97488 -197.97488 -33.60194 52.487688 -4.9174435 -148.37606 -197.97488 0 633200 -197.9768 -197.9768 2.5993379 7.1736576 1.8560098 -1.2316538 -197.9768 0 633300 -197.97686 -197.97686 -0.05437348 -0.46913756 0.46811267 -0.16209554 -197.97686 0 633400 -197.97686 -197.97686 0.069074994 0.1709579 0.17499896 -0.13873188 -197.97686 0 633500 -197.97686 -197.97686 -0.027579745 -0.025377603 -0.048329468 -0.0090321632 -197.97686 0 633600 -197.97686 -197.97686 -0.00056809537 -0.0025793601 -0.0020274763 0.0029025503 -197.97686 0 633700 -197.97686 -197.97686 -1.6629453e-05 -7.2652511e-05 -1.6407147e-06 2.4404867e-05 -197.97686 0 633723 -197.97686 -197.97686 4.2873196e-06 3.0600552e-06 3.4082505e-06 6.3936533e-06 -197.97686 0 Loop time of 10.0148 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.974878908 -197.976864553 -197.976864553 Force two-norm initial, final = 0.515125 2.95578e-08 Force max component initial, final = 0.476582 2.05396e-08 Final line search alpha, max atom move = 1 2.05396e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8393 | 8.8393 | 8.8393 | 0.0 | 88.26 Neigh | 0.37296 | 0.37296 | 0.37296 | 0.0 | 3.72 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 2.76 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.22 Other | | 0.5046 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 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 : 633723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633723 -198.03604 -198.03604 -32.155954 55.974242 1.1572743 -153.59938 -198.03604 0 633800 -198.03801 -198.03801 -0.32906056 0.80698143 1.1970421 -2.9912052 -198.03801 0 633900 -198.03808 -198.03808 -0.56697765 -0.26508679 -1.620721 0.18487487 -198.03808 0 634000 -198.03808 -198.03808 -0.2816067 0.15534814 -0.45470326 -0.54546496 -198.03808 0 634100 -198.03808 -198.03808 0.19958257 -0.072108518 -0.17691547 0.8477717 -198.03808 0 634200 -198.03808 -198.03808 -0.03436192 -0.062139084 -0.023159713 -0.017786963 -198.03808 0 634300 -198.03808 -198.03808 -0.0060438413 0.0037037367 -0.0048793282 -0.016955932 -198.03808 0 634400 -198.03808 -198.03808 -0.00016406326 -0.0010596361 0.00037636044 0.0001910859 -198.03808 0 634446 -198.03808 -198.03808 -1.4804359e-08 -4.2519904e-07 4.8140756e-07 -1.006216e-07 -198.03808 0 Loop time of 12.3918 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.036043906 -198.038081806 -198.038081806 Force two-norm initial, final = 0.533413 1.06284e-07 Force max component initial, final = 0.493241 2.42822e-08 Final line search alpha, max atom move = 0.5 1.21411e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 88.09 Neigh | 0.58109 | 0.58109 | 0.58109 | 0.0 | 4.69 Comm | 0.1995 | 0.1995 | 0.1995 | 0.0 | 1.61 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.01 Other | | 0.6935 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 634446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634446 -198.09123 -198.09123 -23.237662 47.978302 6.6447038 -124.33599 -198.09123 0 634500 -198.09262 -198.09262 1.3748465 3.6409012 0.73480266 -0.25116426 -198.09262 0 634600 -198.09273 -198.09273 -3.0037873 -1.2368072 -3.2366654 -4.5378893 -198.09273 0 634700 -198.09275 -198.09275 0.44815635 1.2472713 1.9164451 -1.8192474 -198.09275 0 634800 -198.09275 -198.09275 -0.68085739 -0.77115411 -0.57448913 -0.69692894 -198.09275 0 634900 -198.09275 -198.09275 0.041566386 0.0099821247 0.014462964 0.10025407 -198.09275 0 635000 -198.09275 -198.09275 -0.020189941 -0.018989615 -0.020360737 -0.021219471 -198.09275 0 635100 -198.09275 -198.09275 0.0030991649 -0.00055645092 0.0044941354 0.0053598103 -198.09275 0 635200 -198.09275 -198.09275 3.8637718e-05 -2.0178187e-05 -2.2517939e-05 0.00015860928 -198.09275 0 635300 -198.09275 -198.09275 -3.4290622e-07 -1.4058766e-07 -3.764174e-07 -5.117136e-07 -198.09275 0 635400 -198.09275 -198.09275 -6.760039e-08 2.0209113e-07 -6.9933277e-07 2.9444047e-07 -198.09275 0 635492 -198.09275 -198.09275 -9.934219e-09 -1.9333368e-08 -7.5286532e-09 -2.9406354e-09 -198.09275 0 Loop time of 18.2158 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.091233948 -198.092751207 -198.092751207 Force two-norm initial, final = 0.436409 6.8108e-11 Force max component initial, final = 0.399172 6.20404e-11 Final line search alpha, max atom move = 1 6.20404e-11 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.558 | 15.558 | 15.558 | 0.0 | 85.41 Neigh | 1.0186 | 1.0186 | 1.0186 | 0.0 | 5.59 Comm | 0.56549 | 0.56549 | 0.56549 | 0.0 | 3.10 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.01 Other | | 1.071 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22992 ave 22992 max 22992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22992 Ave neighs/atom = 198.207 Neighbor list builds = 225 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635492 -198.13615 -198.13615 -12.845677 40.334096 15.785512 -94.656638 -198.13615 0 635500 -198.13675 -198.13675 2.6135114 9.0085018 6.5745355 -7.7425029 -198.13675 0 635600 -198.13706 -198.13706 0.8312422 3.948627 6.0373105 -7.4922109 -198.13706 0 635700 -198.13707 -198.13707 -0.33975058 -0.53027075 -0.59642973 0.10744874 -198.13707 0 635800 -198.13707 -198.13707 0.086529204 0.1699303 0.14877345 -0.059116138 -198.13707 0 635900 -198.13707 -198.13707 -0.001663767 0.00035932353 8.2932378e-06 -0.0053589179 -198.13707 0 636000 -198.13707 -198.13707 3.4231051e-06 1.8390837e-06 8.3831963e-06 4.7035295e-08 -198.13707 0 636062 -198.13707 -198.13707 3.4770477e-08 2.2919811e-06 -2.1611696e-06 -2.6500073e-08 -198.13707 0 Loop time of 10.0979 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136151607 -198.137072163 -198.137072163 Force two-norm initial, final = 0.340737 1.19095e-08 Force max component initial, final = 0.303822 7.35457e-09 Final line search alpha, max atom move = 1 7.35457e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4599 | 8.4599 | 8.4599 | 0.0 | 83.78 Neigh | 0.67922 | 0.67922 | 0.67922 | 0.0 | 6.73 Comm | 0.31976 | 0.31976 | 0.31976 | 0.0 | 3.17 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.01 Other | | 0.6376 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 636062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636062 -198.1669 -198.1669 -6.872687 20.739983 21.501695 -62.859739 -198.1669 0 636100 -198.16729 -198.16729 -0.20237411 -3.4798081 1.5213394 1.3513463 -198.16729 0 636200 -198.16731 -198.16731 1.1885801 1.4572263 2.0382312 0.070282872 -198.16731 0 636300 -198.16732 -198.16732 -0.090105566 -0.17485437 -0.32248074 0.22701841 -198.16732 0 636400 -198.16732 -198.16732 -0.064813069 -0.18450448 -0.076657354 0.066722622 -198.16732 0 636500 -198.16732 -198.16732 -0.042102489 -0.079881885 0.085348812 -0.13177439 -198.16732 0 636600 -198.16732 -198.16732 -0.014730397 -0.021259605 -0.032147895 0.0092163102 -198.16732 0 636700 -198.16732 -198.16732 -0.055840695 -0.086512799 -0.088283071 0.0072737847 -198.16732 0 636800 -198.16732 -198.16732 -0.016263713 -0.012067187 0.009870168 -0.046594121 -198.16732 0 636900 -198.16732 -198.16732 0.0012928665 0.0060686759 0.015005088 -0.017195165 -198.16732 0 637000 -198.16732 -198.16732 -0.025021242 -0.038585286 0.011170065 -0.047648506 -198.16732 0 637100 -198.16732 -198.16732 0.00092183362 -0.00056955945 0.001273994 0.0020610663 -198.16732 0 637103 -198.16732 -198.16732 -6.7296455e-05 -0.0044379337 0.0021645594 0.002071485 -198.16732 0 Loop time of 17.6311 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166899631 -198.167317076 -198.167317076 Force two-norm initial, final = 0.227985 1.74404e-05 Force max component initial, final = 0.201745 1.42412e-05 Final line search alpha, max atom move = 1 1.42412e-05 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 89.53 Neigh | 0.45783 | 0.45783 | 0.45783 | 0.0 | 2.60 Comm | 0.41907 | 0.41907 | 0.41907 | 0.0 | 2.38 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.01 Other | | 0.9657 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 637103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637103 -198.18129 -198.18129 -6.040695 -8.7764819 23.385908 -32.731511 -198.18129 0 637200 -198.18141 -198.18141 0.043817389 0.022267246 -0.20713807 0.31632299 -198.18141 0 637300 -198.18141 -198.18141 0.099099883 0.1256384 0.096566156 0.075095088 -198.18141 0 637400 -198.18141 -198.18141 0.25580705 0.4368378 0.12608667 0.20449668 -198.18141 0 637500 -198.18141 -198.18141 -0.0036540234 -0.0050903969 -0.0051472982 -0.00072437523 -198.18141 0 637549 -198.18141 -198.18141 -1.646176e-05 -9.8409155e-05 4.0409001e-05 8.6148728e-06 -198.18141 0 Loop time of 7.42488 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.181291999 -198.18140652 -198.18140652 Force two-norm initial, final = 0.134108 3.97648e-06 Force max component initial, final = 0.105045 1.23711e-06 Final line search alpha, max atom move = 0.5 6.18555e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7206 | 6.7206 | 6.7206 | 0.0 | 90.51 Neigh | 0.14021 | 0.14021 | 0.14021 | 0.0 | 1.89 Comm | 0.18345 | 0.18345 | 0.18345 | 0.0 | 2.47 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Other | | 0.3796 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 637549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637549 -198.17865 -198.17865 -1.7569083 -33.05008 28.19945 -0.42009408 -198.17865 0 637600 -198.17867 -198.17867 -0.048761914 -0.12684318 -0.021460025 0.0020174648 -198.17867 0 637700 -198.17867 -198.17867 -0.40796634 -0.45520869 -0.43315764 -0.33553271 -198.17867 0 637800 -198.17867 -198.17867 -0.0038155028 0.061905279 -0.017437837 -0.055913951 -198.17867 0 637900 -198.17867 -198.17867 -0.00014330587 -0.00064764918 0.0015766711 -0.0013589395 -198.17867 0 638000 -198.17867 -198.17867 0.00035373404 0.0005034991 0.00072675764 -0.00016905462 -198.17867 0 638100 -198.17867 -198.17867 1.5107776e-05 2.4205587e-05 4.5893758e-05 -2.4776018e-05 -198.17867 0 638200 -198.17867 -198.17867 7.8056329e-07 9.7901049e-07 1.0842306e-06 2.7844878e-07 -198.17867 0 638300 -198.17867 -198.17867 -2.5832241e-09 -4.2530885e-08 2.9618069e-08 5.1631439e-09 -198.17867 0 638400 -198.17867 -198.17867 2.7142423e-09 5.2296342e-09 9.709954e-10 1.9420972e-09 -198.17867 0 638500 -198.17867 -198.17867 -1.4433192e-10 -5.0357724e-10 5.1605067e-10 -4.454692e-10 -198.17867 0 638510 -198.17867 -198.17867 -1.6356586e-09 -2.1381396e-09 -1.3118604e-09 -1.4569758e-09 -198.17867 0 Loop time of 15.7009 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178645714 -198.178667377 -198.178667377 Force two-norm initial, final = 0.139634 9.35342e-12 Force max component initial, final = 0.106063 6.86257e-12 Final line search alpha, max atom move = 1 6.86257e-12 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.531 | 14.531 | 14.531 | 0.0 | 92.55 Neigh | 0.021174 | 0.021174 | 0.021174 | 0.0 | 0.13 Comm | 0.37146 | 0.37146 | 0.37146 | 0.0 | 2.37 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.01 Other | | 0.7751 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 638510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638510 -198.16093 -198.16093 -1.4922371 -62.134364 24.840295 32.817358 -198.16093 0 638600 -198.16109 -198.16109 0.32460509 1.2855754 1.1056588 -1.4174189 -198.16109 0 638700 -198.1611 -198.1611 -0.072979304 -0.029765132 -0.022137208 -0.16703557 -198.1611 0 638800 -198.1611 -198.1611 -0.16353807 -0.43238625 -0.37306936 0.3148414 -198.1611 0 638900 -198.1611 -198.1611 0.032453273 0.050179301 0.025670097 0.021510421 -198.1611 0 639000 -198.1611 -198.1611 0.00010276915 0.00011086224 0.00013642928 6.1015919e-05 -198.1611 0 639071 -198.1611 -198.1611 2.6969521e-06 1.313043e-06 2.8784193e-06 3.8993941e-06 -198.1611 0 Loop time of 9.55512 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.160927988 -198.161098701 -198.161098701 Force two-norm initial, final = 0.240678 3.53342e-08 Force max component initial, final = 0.199397 1.25122e-08 Final line search alpha, max atom move = 1 1.25122e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4428 | 8.4428 | 8.4428 | 0.0 | 88.36 Neigh | 0.31179 | 0.31179 | 0.31179 | 0.0 | 3.26 Comm | 0.19203 | 0.19203 | 0.19203 | 0.0 | 2.01 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.01 Other | | 0.6072 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 639071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639071 -198.13093 -198.13093 6.8438843 -64.662245 22.746742 62.447157 -198.13093 0 639100 -198.13134 -198.13134 0.078279417 0.35211322 1.2439231 -1.3611981 -198.13134 0 639200 -198.13137 -198.13137 1.728545 2.2886091 2.0558363 0.84118952 -198.13137 0 639300 -198.13137 -198.13137 0.065330331 0.12225733 0.23329117 -0.15955751 -198.13137 0 639400 -198.13137 -198.13137 -0.003448033 -0.016816491 -0.026067398 0.03253979 -198.13137 0 639500 -198.13137 -198.13137 -0.0031173916 -0.001504443 -0.0017422411 -0.0061054907 -198.13137 0 639600 -198.13137 -198.13137 -2.1828963e-05 0.00022622158 -0.00022359479 -6.8113679e-05 -198.13137 0 639700 -198.13137 -198.13137 7.8024104e-07 1.5286879e-06 5.0032517e-06 -4.1912165e-06 -198.13137 0 639777 -198.13137 -198.13137 1.5284647e-09 1.9698778e-07 -1.4351099e-07 -4.8891392e-08 -198.13137 0 Loop time of 12.1111 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.130933799 -198.131371461 -198.131371461 Force two-norm initial, final = 0.301129 4.27743e-09 Force max component initial, final = 0.207508 1.06109e-09 Final line search alpha, max atom move = 0.5 5.30547e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 87.37 Neigh | 0.52463 | 0.52463 | 0.52463 | 0.0 | 4.33 Comm | 0.27133 | 0.27133 | 0.27133 | 0.0 | 2.24 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.01 Other | | 0.7318 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 102 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 : 639777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639777 -198.09192 -198.09192 11.124589 -73.601938 23.522626 83.453079 -198.09192 0 639800 -198.09256 -198.09256 2.5071151 6.5936139 11.333759 -10.406028 -198.09256 0 639900 -198.09264 -198.09264 -1.0717603 0.22855168 0.39678457 -3.8406172 -198.09264 0 640000 -198.09264 -198.09264 0.01201943 -0.074579403 -0.079923508 0.1905612 -198.09264 0 640100 -198.09264 -198.09264 -0.11694853 -0.058070959 -0.060853653 -0.23192097 -198.09264 0 640200 -198.09264 -198.09264 -0.053440061 -0.074394156 -0.040018786 -0.04590724 -198.09264 0 640300 -198.09264 -198.09264 -0.052825662 -0.057082441 -0.031328765 -0.07006578 -198.09264 0 640400 -198.09264 -198.09264 -0.014164445 0.0066249428 -0.039834848 -0.0092834304 -198.09264 0 640500 -198.09264 -198.09264 -4.7886322e-05 -8.1398114e-05 0.0001434679 -0.00020572875 -198.09264 0 640600 -198.09264 -198.09264 -6.3030251e-06 -0.00021111983 -0.00025789498 0.00045010573 -198.09264 0 640673 -198.09264 -198.09264 -2.8736346e-06 -4.8148744e-06 -1.1380688e-06 -2.6679604e-06 -198.09264 0 Loop time of 15.2952 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.091915721 -198.092643342 -198.092643342 Force two-norm initial, final = 0.369883 2.49555e-08 Force max component initial, final = 0.267822 1.54581e-08 Final line search alpha, max atom move = 1 1.54581e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.446 | 13.446 | 13.446 | 0.0 | 87.91 Neigh | 0.53348 | 0.53348 | 0.53348 | 0.0 | 3.49 Comm | 0.31028 | 0.31028 | 0.31028 | 0.0 | 2.03 Output | 0.016592 | 0.016592 | 0.016592 | 0.0 | 0.11 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.01 Other | | 0.9871 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 640673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640673 -198.04857 -198.04857 13.252739 -88.355211 33.508062 94.605365 -198.04857 0 640700 -198.04937 -198.04937 -11.29774 -2.5917642 -10.733494 -20.567962 -198.04937 0 640800 -198.04947 -198.04947 -4.9381603 -4.3009006 -7.1656773 -3.3479029 -198.04947 0 640900 -198.04948 -198.04948 -0.031849499 -0.10345167 -0.026405594 0.034308765 -198.04948 0 641000 -198.04948 -198.04948 0.051748403 0.25152166 0.33980682 -0.43608326 -198.04948 0 641100 -198.04948 -198.04948 0.0033738856 0.0098062956 -0.0049032321 0.0052185932 -198.04948 0 641129 -198.04948 -198.04948 5.2623342e-05 0.0019133876 0.00058071433 -0.0023362319 -198.04948 0 Loop time of 8.31058 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048570152 -198.04947755 -198.04947755 Force two-norm initial, final = 0.434354 1.17915e-05 Force max component initial, final = 0.303636 7.49681e-06 Final line search alpha, max atom move = 1 7.49681e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8314 | 6.8314 | 6.8314 | 0.0 | 82.20 Neigh | 0.81586 | 0.81586 | 0.81586 | 0.0 | 9.82 Comm | 0.20471 | 0.20471 | 0.20471 | 0.0 | 2.46 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.017264 | 0.017264 | 0.017264 | 0.0 | 0.21 Other | | 0.4411 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 153 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641129 -198.00493 -198.00493 19.600395 -73.798864 34.238045 98.362003 -198.00493 0 641200 -198.00583 -198.00583 -6.0991978 -5.3333721 -8.0233078 -4.9409135 -198.00583 0 641300 -198.00586 -198.00586 -2.6565728 -2.6252244 -2.221983 -3.1225111 -198.00586 0 641400 -198.00587 -198.00587 -0.32783825 -0.63923457 -0.7956213 0.45134112 -198.00587 0 641500 -198.00587 -198.00587 -0.30773015 -0.36520028 -0.32642129 -0.23156888 -198.00587 0 641600 -198.00587 -198.00587 0.00035946273 0.0017268569 0.0037194189 -0.0043678876 -198.00587 0 641700 -198.00587 -198.00587 0.00069257549 -0.0025316239 0.0023771672 0.0022321832 -198.00587 0 641800 -198.00587 -198.00587 -3.2966906e-05 -0.00059032184 -8.8267974e-05 0.0005796891 -198.00587 0 641900 -198.00587 -198.00587 -5.1978783e-05 -7.0302112e-05 -3.2918665e-05 -5.2715573e-05 -198.00587 0 642000 -198.00587 -198.00587 -3.7958427e-07 -7.9917203e-07 2.8587658e-07 -6.2545737e-07 -198.00587 0 642100 -198.00587 -198.00587 5.1772874e-07 4.4510726e-07 -3.0606482e-07 1.4141438e-06 -198.00587 0 642200 -198.00587 -198.00587 1.0384971e-08 1.2416037e-08 1.1618259e-08 7.1206167e-09 -198.00587 0 642300 -198.00587 -198.00587 9.3759432e-09 2.2034307e-08 -2.2873871e-09 8.3809099e-09 -198.00587 0 642390 -198.00587 -198.00587 -1.6829605e-09 -2.3365836e-09 -3.2311184e-09 5.1882056e-10 -198.00587 0 Loop time of 21.8881 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.004932921 -198.005867668 -198.005867668 Force two-norm initial, final = 0.415493 1.29992e-11 Force max component initial, final = 0.315722 1.03709e-11 Final line search alpha, max atom move = 1 1.03709e-11 Iterations, force evaluations = 1261 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.009 | 19.009 | 19.009 | 0.0 | 86.85 Neigh | 1.1806 | 1.1806 | 1.1806 | 0.0 | 5.39 Comm | 0.41021 | 0.41021 | 0.41021 | 0.0 | 1.87 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.043331 | 0.043331 | 0.043331 | 0.0 | 0.20 Other | | 1.244 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 234 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642390 -197.96454 -197.96454 24.265194 -58.718901 28.182901 103.33158 -197.96454 0 642400 -197.9652 -197.9652 -4.6266987 4.0975615 -2.2049297 -15.772728 -197.9652 0 642500 -197.9654 -197.9654 2.9800583 2.3120805 3.8433518 2.7847427 -197.9654 0 642600 -197.96542 -197.96542 -1.7712502 -1.170838 -1.1557184 -2.9871942 -197.96542 0 642700 -197.96543 -197.96543 -0.30276044 -0.096504488 -0.10484721 -0.70692962 -197.96543 0 642800 -197.96543 -197.96543 -0.049775883 -0.084508883 -0.017883726 -0.046935039 -197.96543 0 642900 -197.96543 -197.96543 -0.015764732 -0.025274508 -0.010379799 -0.011639889 -197.96543 0 643000 -197.96543 -197.96543 -0.00077478442 -0.00045135907 -0.0013175859 -0.00055540825 -197.96543 0 643100 -197.96543 -197.96543 2.3203728e-08 3.7363502e-06 -1.4885408e-07 -3.5178849e-06 -197.96543 0 643200 -197.96543 -197.96543 1.4189259e-08 6.5999095e-09 1.3239991e-08 2.2727875e-08 -197.96543 0 643300 -197.96543 -197.96543 6.8276135e-10 2.1332521e-09 -1.02041e-09 9.3544196e-10 -197.96543 0 643314 -197.96543 -197.96543 2.2651108e-09 3.0559032e-10 4.721186e-09 1.768556e-09 -197.96543 0 Loop time of 16.526 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964537069 -197.965426033 -197.965426033 Force two-norm initial, final = 0.397551 1.7288e-11 Force max component initial, final = 0.331718 1.51567e-11 Final line search alpha, max atom move = 1 1.51567e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.822 | 13.822 | 13.822 | 0.0 | 83.64 Neigh | 1.3723 | 1.3723 | 1.3723 | 0.0 | 8.30 Comm | 0.37832 | 0.37832 | 0.37832 | 0.0 | 2.29 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.11 Other | | 0.9346 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 255 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643314 -197.92962 -197.92962 28.099683 -43.677027 30.898625 97.077451 -197.92962 0 643400 -197.9303 -197.9303 -2.72599 -2.2838101 -1.9547409 -3.9394191 -197.9303 0 643500 -197.93034 -197.93034 1.0717459 1.154145 2.1143549 -0.053262154 -197.93034 0 643600 -197.93034 -197.93034 -0.021922298 0.24822449 0.23708036 -0.55107174 -197.93034 0 643700 -197.93034 -197.93034 0.010942574 -0.18391681 -0.017016337 0.23376087 -197.93034 0 643800 -197.93034 -197.93034 -0.023175317 0.029686146 -0.017052031 -0.082160066 -197.93034 0 643900 -197.93034 -197.93034 -0.073471867 -0.020701183 -0.10286323 -0.096851191 -197.93034 0 644000 -197.93034 -197.93034 -0.00014615232 -0.00012772329 -0.00038094187 7.0208209e-05 -197.93034 0 644100 -197.93034 -197.93034 -3.1287372e-06 8.0463628e-07 -7.207447e-06 -2.9834008e-06 -197.93034 0 644200 -197.93034 -197.93034 -7.3378722e-09 -4.4357045e-08 4.4097344e-08 -2.1753916e-08 -197.93034 0 644300 -197.93034 -197.93034 -4.4813313e-10 4.1476072e-10 4.1605352e-11 -1.8007655e-09 -197.93034 0 644328 -197.93034 -197.93034 -2.4698668e-10 -4.2686668e-10 4.2234116e-11 -3.5632748e-10 -197.93034 0 Loop time of 17.0569 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.929619365 -197.930343536 -197.930343536 Force two-norm initial, final = 0.360542 3.05312e-12 Force max component initial, final = 0.311691 1.37108e-12 Final line search alpha, max atom move = 1 1.37108e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.314 | 15.314 | 15.314 | 0.0 | 89.78 Neigh | 0.4038 | 0.4038 | 0.4038 | 0.0 | 2.37 Comm | 0.47457 | 0.47457 | 0.47457 | 0.0 | 2.78 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.042734 | 0.042734 | 0.042734 | 0.0 | 0.25 Other | | 0.8212 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 644328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644328 -197.90304 -197.90304 18.179743 -40.772755 16.166739 79.145247 -197.90304 0 644400 -197.90349 -197.90349 1.6459415 1.32442 3.671682 -0.058277434 -197.90349 0 644500 -197.90351 -197.90351 0.45541342 0.40628099 0.83980602 0.12015327 -197.90351 0 644600 -197.90351 -197.90351 0.076432387 0.14156737 0.23334495 -0.14561516 -197.90351 0 644700 -197.90351 -197.90351 0.031067248 0.023947827 0.017990739 0.051263177 -197.90351 0 644800 -197.90351 -197.90351 -0.00079735312 7.4796766e-05 -0.0011423821 -0.0013244741 -197.90351 0 644900 -197.90351 -197.90351 -0.00055704081 -8.7707822e-05 -0.0030746154 0.0014912008 -197.90351 0 644954 -197.90351 -197.90351 -0.00010842155 -0.00014132076 -6.3010363e-05 -0.00012093351 -197.90351 0 Loop time of 10.7283 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 = -197.903036688 -197.903508993 -197.903508993 Force two-norm initial, final = 0.293996 6.35697e-07 Force max component initial, final = 0.254168 4.53977e-07 Final line search alpha, max atom move = 1 4.53977e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4046 | 9.4046 | 9.4046 | 0.0 | 87.66 Neigh | 0.44649 | 0.44649 | 0.44649 | 0.0 | 4.16 Comm | 0.23402 | 0.23402 | 0.23402 | 0.0 | 2.18 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.6417 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644954 -197.88662 -197.88662 13.156111 -34.364704 11.035734 62.797301 -197.88662 0 645000 -197.88683 -197.88683 -2.1503144 -3.9202884 0.756988 -3.2876427 -197.88683 0 645100 -197.88686 -197.88686 -0.12456034 0.37858075 0.16881613 -0.9210779 -197.88686 0 645200 -197.88687 -197.88687 -0.036808116 -0.033191382 0.028692287 -0.10592525 -197.88687 0 645300 -197.88687 -197.88687 -0.01324315 -0.070633086 0.046608946 -0.015705309 -197.88687 0 645400 -197.88687 -197.88687 -0.031535812 -0.056669908 -0.021399741 -0.016537788 -197.88687 0 645500 -197.88687 -197.88687 -0.0011319504 -0.0039215158 0.0032251513 -0.0026994867 -197.88687 0 645600 -197.88687 -197.88687 -1.9756692e-05 -5.1698267e-05 -1.8154781e-05 1.0582972e-05 -197.88687 0 645700 -197.88687 -197.88687 -5.6321827e-07 -3.4852424e-06 2.3052161e-06 -5.0962858e-07 -197.88687 0 645758 -197.88687 -197.88687 9.1406648e-10 1.050996e-09 5.3298583e-11 1.6379048e-09 -197.88687 0 Loop time of 13.7959 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.88662441 -197.88687221 -197.88687221 Force two-norm initial, final = 0.234556 2.03128e-11 Force max component initial, final = 0.2017 5.26043e-12 Final line search alpha, max atom move = 1 5.26043e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 87.54 Neigh | 0.65999 | 0.65999 | 0.65999 | 0.0 | 4.78 Comm | 0.29406 | 0.29406 | 0.29406 | 0.0 | 2.13 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.16 Other | | 0.743 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645758 -197.8807 -197.8807 5.1158451 -7.902141 4.6101135 18.639563 -197.8807 0 645800 -197.88073 -197.88073 -0.35528362 -4.0983887 -0.18691727 3.2194551 -197.88073 0 645900 -197.88073 -197.88073 0.0018942066 0.0037159016 -0.025027619 0.026994337 -197.88073 0 646000 -197.88073 -197.88073 0.0077377093 -0.020738024 0.042953208 0.00099794436 -197.88073 0 646100 -197.88073 -197.88073 0.00090486593 0.0014271961 6.312106e-06 0.0012810896 -197.88073 0 646200 -197.88073 -197.88073 4.5223939e-05 3.221153e-05 2.7429194e-05 7.6031094e-05 -197.88073 0 646211 -197.88073 -197.88073 9.2737123e-05 0.00012089047 5.6096951e-05 0.00010122395 -197.88073 0 Loop time of 7.47268 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.880698143 -197.880733679 -197.880733679 Force two-norm initial, final = 0.0680995 5.38689e-07 Force max component initial, final = 0.0598744 3.88351e-07 Final line search alpha, max atom move = 1 3.88351e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.807 | 6.807 | 6.807 | 0.0 | 91.09 Neigh | 0.095447 | 0.095447 | 0.095447 | 0.0 | 1.28 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 1.37 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.01 Other | | 0.4668 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646211 -197.88387 -197.88387 -1.7191688 2.3738179 -2.0188104 -5.5125138 -197.88387 0 646300 -197.88388 -197.88388 -0.24715602 0.36573169 -0.43994536 -0.6672544 -197.88388 0 646400 -197.88388 -197.88388 0.013066288 0.0343583 0.028612921 -0.023772358 -197.88388 0 646500 -197.88388 -197.88388 -0.0031080844 0.00066369518 0.0036007053 -0.013588654 -197.88388 0 646598 -197.88388 -197.88388 0.00019748941 0.00090596607 -0.00051837944 0.0002048816 -197.88388 0 Loop time of 6.35416 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883872996 -197.8838794 -197.8838794 Force two-norm initial, final = 0.0211397 3.42394e-06 Force max component initial, final = 0.017708 2.91021e-06 Final line search alpha, max atom move = 1 2.91021e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8957 | 5.8957 | 5.8957 | 0.0 | 92.78 Neigh | 0.025292 | 0.025292 | 0.025292 | 0.0 | 0.40 Comm | 0.060947 | 0.060947 | 0.060947 | 0.0 | 0.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.017082 | 0.017082 | 0.017082 | 0.0 | 0.27 Other | | 0.3551 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 646598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646598 -197.89655 -197.89655 0.23376348 17.878536 -8.991224 -8.1860216 -197.89655 0 646600 -197.89655 -197.89655 1.6342278 0.35443618 8.7759495 -4.2277022 -197.89655 0 646700 -197.8966 -197.8966 -0.22746301 -0.29858447 -0.18506989 -0.19873467 -197.8966 0 646800 -197.8966 -197.8966 -0.3226248 -0.28488098 -0.26675733 -0.41623608 -197.8966 0 646900 -197.89661 -197.89661 -0.16407503 -0.23647456 -0.3336033 0.077852757 -197.89661 0 647000 -197.89661 -197.89661 -0.0018517045 0.0086964344 -0.012422686 -0.0018288614 -197.89661 0 647100 -197.89661 -197.89661 -0.0021900626 -0.0017973965 -0.0021872253 -0.0025855661 -197.89661 0 647200 -197.89661 -197.89661 -4.6257082e-06 1.021732e-06 8.3100839e-05 -9.7999695e-05 -197.89661 0 647298 -197.89661 -197.89661 -6.3993789e-08 -2.2094293e-09 -1.4780837e-07 -4.1963573e-08 -197.89661 0 Loop time of 11.5678 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.896550037 -197.896605496 -197.896605496 Force two-norm initial, final = 0.0719202 2.83331e-09 Force max component initial, final = 0.0574312 6.15604e-10 Final line search alpha, max atom move = 1 6.15604e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 93.37 Neigh | 0.0097542 | 0.0097542 | 0.0097542 | 0.0 | 0.08 Comm | 0.25708 | 0.25708 | 0.25708 | 0.0 | 2.22 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.4988 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 647298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647298 -197.91882 -197.91882 -4.1288335 42.21696 -11.832297 -42.771164 -197.91882 0 647300 -197.91885 -197.91885 -6.9764358 -10.818341 -3.487423 -6.6235437 -197.91885 0 647400 -197.91904 -197.91904 2.2408029 4.7020386 2.333124 -0.31275383 -197.91904 0 647500 -197.91905 -197.91905 -0.64795188 -1.0423483 -1.3025676 0.40106026 -197.91905 0 647600 -197.91905 -197.91905 0.11577176 0.10812032 0.11921464 0.11998032 -197.91905 0 647700 -197.91905 -197.91905 0.17728654 0.40870654 0.1796804 -0.056527332 -197.91905 0 647800 -197.91905 -197.91905 -0.0075422456 0.013555533 -0.031526667 -0.004655603 -197.91905 0 647900 -197.91905 -197.91905 -8.1101855e-05 -0.00012253745 -7.7714127e-05 -4.3053986e-05 -197.91905 0 648000 -197.91905 -197.91905 -3.8475108e-06 1.0234299e-06 -2.36714e-06 -1.0198822e-05 -197.91905 0 648097 -197.91905 -197.91905 2.7547754e-06 4.3148519e-06 4.954357e-06 -1.0048826e-06 -197.91905 0 Loop time of 13.8613 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.918819413 -197.919050125 -197.919050125 Force two-norm initial, final = 0.199628 2.24056e-08 Force max component initial, final = 0.137393 1.59145e-08 Final line search alpha, max atom move = 1 1.59145e-08 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 87.41 Neigh | 0.81406 | 0.81406 | 0.81406 | 0.0 | 5.87 Comm | 0.28705 | 0.28705 | 0.28705 | 0.0 | 2.07 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 0.642 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 136 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648097 -197.94954 -197.94954 4.2464476 53.832779 -13.78635 -27.307086 -197.94954 0 648100 -197.94958 -197.94958 -16.592098 -16.282587 7.5847066 -41.078412 -197.94958 0 648200 -197.94987 -197.94987 0.59499343 1.5168569 -0.11880469 0.38692804 -197.94987 0 648300 -197.94988 -197.94988 -0.9468402 -0.72869901 -0.85969121 -1.2521304 -197.94988 0 648400 -197.94988 -197.94988 -0.061741732 -0.23784709 0.031467274 0.021154616 -197.94988 0 648500 -197.94988 -197.94988 0.0011235791 -0.00050139692 0.0023588302 0.001513304 -197.94988 0 648538 -197.94988 -197.94988 0.0017061944 0.0083657843 -0.0022420868 -0.0010051142 -197.94988 0 Loop time of 7.36942 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.949537513 -197.949878271 -197.949878271 Force two-norm initial, final = 0.203659 2.80809e-05 Force max component initial, final = 0.17291 2.6865e-05 Final line search alpha, max atom move = 1 2.6865e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7528 | 6.7528 | 6.7528 | 0.0 | 91.63 Neigh | 0.1653 | 0.1653 | 0.1653 | 0.0 | 2.24 Comm | 0.12676 | 0.12676 | 0.12676 | 0.0 | 1.72 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.01 Other | | 0.3235 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648538 -197.98681 -197.98681 -25.764423 46.290333 -24.01165 -99.571951 -197.98681 0 648600 -197.98758 -197.98758 1.1335637 -2.1814384 2.3414637 3.2406656 -197.98758 0 648700 -197.98762 -197.98762 2.7610695 2.9051053 0.32191013 5.056193 -197.98762 0 648800 -197.98763 -197.98763 0.68684628 1.1045022 0.96011853 -0.0040818686 -197.98763 0 648900 -197.98763 -197.98763 0.54548644 0.11887436 0.93426657 0.5833184 -197.98763 0 649000 -197.98763 -197.98763 -0.0055249355 -0.0038564781 0.030373705 -0.043092034 -197.98763 0 649100 -197.98763 -197.98763 0.021292589 0.022487261 0.01970572 0.021684785 -197.98763 0 649200 -197.98763 -197.98763 0.002466712 0.00035483945 -0.0018721979 0.0089174946 -197.98763 0 649300 -197.98763 -197.98763 1.0390643e-07 -2.650095e-05 2.6508425e-05 3.0424357e-07 -197.98763 0 649333 -197.98763 -197.98763 -1.4148038e-08 -2.1544415e-09 -2.1479269e-08 -1.8810402e-08 -197.98763 0 Loop time of 14.3155 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.986811624 -197.987633341 -197.987633341 Force two-norm initial, final = 0.365633 1.31692e-10 Force max component initial, final = 0.319815 6.89817e-11 Final line search alpha, max atom move = 1 6.89817e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.007 | 12.007 | 12.007 | 0.0 | 83.88 Neigh | 1.1803 | 1.1803 | 1.1803 | 0.0 | 8.24 Comm | 0.43996 | 0.43996 | 0.43996 | 0.0 | 3.07 Output | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.14 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.01 Other | | 0.6656 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649333 -198.02856 -198.02856 -21.244324 59.07411 -26.450672 -96.356409 -198.02856 0 649400 -198.02941 -198.02941 0.23530549 2.0725768 -2.9352744 1.5686141 -198.02941 0 649500 -198.02947 -198.02947 -1.8727814 -3.1800998 -2.2464878 -0.19175662 -198.02947 0 649600 -198.02949 -198.02949 0.25139799 0.24271141 0.30662668 0.20485589 -198.02949 0 649700 -198.02949 -198.02949 -0.072829028 -0.41828411 0.2785881 -0.078791075 -198.02949 0 649800 -198.02949 -198.02949 0.20367407 0.28067948 0.23421028 0.096132446 -198.02949 0 649900 -198.02949 -198.02949 -0.20306075 -0.22146555 -0.25353992 -0.13417677 -198.02949 0 650000 -198.02949 -198.02949 -0.063529779 -0.20686894 -0.048188542 0.064468147 -198.02949 0 650100 -198.02949 -198.02949 0.016201322 0.015702687 0.015535933 0.017365346 -198.02949 0 650200 -198.02949 -198.02949 7.7482618e-07 -4.740272e-06 6.6589305e-06 4.0581996e-07 -198.02949 0 650300 -198.02949 -198.02949 1.996902e-06 -3.5692634e-07 4.3008756e-06 2.0467567e-06 -198.02949 0 650348 -198.02949 -198.02949 1.1735221e-08 5.6478368e-10 4.475814e-09 3.0165064e-08 -198.02949 0 Loop time of 17.9754 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.028556931 -198.02948977 -198.02948977 Force two-norm initial, final = 0.378219 3.61211e-10 Force max component initial, final = 0.309421 9.68779e-11 Final line search alpha, max atom move = 1 9.68779e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 85.70 Neigh | 1.2695 | 1.2695 | 1.2695 | 0.0 | 7.06 Comm | 0.5174 | 0.5174 | 0.5174 | 0.0 | 2.88 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.01 Other | | 0.7821 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 250 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650348 -198.0722 -198.0722 -15.978772 67.393281 -29.721035 -85.608563 -198.0722 0 650400 -198.07303 -198.07303 -0.34741239 2.3234688 -7.4544365 4.0887306 -198.07303 0 650500 -198.07306 -198.07306 0.53785526 0.89445755 0.44267795 0.27643028 -198.07306 0 650600 -198.07306 -198.07306 0.052449539 0.096970603 0.18880672 -0.1284287 -198.07306 0 650700 -198.07306 -198.07306 0.010930381 -1.0171692 1.2233293 -0.17336893 -198.07306 0 650800 -198.07306 -198.07306 0.0044376545 0.0095592569 0.014551173 -0.010797467 -198.07306 0 650900 -198.07306 -198.07306 -0.0077361904 -0.0060396358 0.0095042532 -0.026673189 -198.07306 0 651000 -198.07306 -198.07306 -3.135624e-05 -3.6648858e-05 -3.8117672e-05 -1.930219e-05 -198.07306 0 651095 -198.07306 -198.07306 4.5007505e-08 3.2290928e-08 3.934642e-08 6.3385168e-08 -198.07306 0 Loop time of 12.9051 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.072203057 -198.073062168 -198.073062168 Force two-norm initial, final = 0.368325 1.33218e-08 Force max component initial, final = 0.274852 3.45261e-09 Final line search alpha, max atom move = 1 3.45261e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 87.64 Neigh | 0.71354 | 0.71354 | 0.71354 | 0.0 | 5.53 Comm | 0.29281 | 0.29281 | 0.29281 | 0.0 | 2.27 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.01 Other | | 0.5875 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 136 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 : 651095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651095 -198.11315 -198.11315 -14.525647 73.654608 -31.476399 -85.755151 -198.11315 0 651100 -198.11366 -198.11366 -35.617501 -11.443323 -79.464473 -15.944707 -198.11366 0 651200 -198.114 -198.114 -0.42810512 -0.44286623 -0.26839054 -0.5730586 -198.114 0 651300 -198.114 -198.114 0.012066365 -0.011221777 0.0077879611 0.039632911 -198.114 0 651400 -198.114 -198.114 -0.057267171 -0.057265023 -0.040758218 -0.073778271 -198.114 0 651497 -198.114 -198.114 2.5931869e-05 0.00094574883 0.0011107236 -0.0019786768 -198.114 0 Loop time of 7.06638 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113153391 -198.114004174 -198.114004174 Force two-norm initial, final = 0.38183 8.40356e-06 Force max component initial, final = 0.275291 6.35289e-06 Final line search alpha, max atom move = 1 6.35289e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1283 | 6.1283 | 6.1283 | 0.0 | 86.72 Neigh | 0.44274 | 0.44274 | 0.44274 | 0.0 | 6.27 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 1.70 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.01 Other | | 0.3741 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23277 ave 23277 max 23277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23277 Ave neighs/atom = 200.664 Neighbor list builds = 88 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 : 651497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651497 -198.14769 -198.14769 -5.3942176 69.394175 -28.496694 -57.080134 -198.14769 0 651500 -198.14777 -198.14777 15.017231 11.77154 42.022078 -8.7419232 -198.14777 0 651600 -198.1483 -198.1483 -1.0458453 -3.3311802 -1.0773509 1.2709952 -198.1483 0 651700 -198.14833 -198.14833 0.0018907517 -0.00079636798 0.11165096 -0.10518234 -198.14833 0 651800 -198.14833 -198.14833 0.030772905 0.13947576 0.09917918 -0.14633623 -198.14833 0 651900 -198.14833 -198.14833 0.032372239 0.70769119 -0.25120443 -0.35937005 -198.14833 0 652000 -198.14833 -198.14833 0.071387392 0.18244893 0.046525587 -0.014812339 -198.14833 0 652100 -198.14833 -198.14833 0.019783585 0.064162358 -0.0046298067 -0.00018179668 -198.14833 0 652200 -198.14833 -198.14833 0.03831742 0.067235139 0.018145962 0.02957116 -198.14833 0 652300 -198.14833 -198.14833 5.1904976e-05 -0.00037311135 -0.0006572701 0.0011860964 -198.14833 0 652400 -198.14833 -198.14833 6.6678841e-06 -2.4974266e-06 5.9374628e-06 1.6563616e-05 -198.14833 0 652500 -198.14833 -198.14833 1.0990716e-09 -8.4678903e-09 1.2040326e-08 -2.7522142e-10 -198.14833 0 652600 -198.14833 -198.14833 2.1016531e-09 4.768967e-09 2.1985125e-10 1.316141e-09 -198.14833 0 652630 -198.14833 -198.14833 1.6157266e-09 -3.6600663e-10 8.7165064e-10 4.3415357e-09 -198.14833 0 Loop time of 19.8536 on 1 procs for 1133 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 = -198.147690587 -198.148332915 -198.148332915 Force two-norm initial, final = 0.306927 1.45025e-11 Force max component initial, final = 0.222742 1.39374e-11 Final line search alpha, max atom move = 1 1.39374e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.444 | 17.444 | 17.444 | 0.0 | 87.87 Neigh | 1.044 | 1.044 | 1.044 | 0.0 | 5.26 Comm | 0.28354 | 0.28354 | 0.28354 | 0.0 | 1.43 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.11 Other | | 1.058 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652630 -198.17202 -198.17202 2.1310292 64.148474 -24.129534 -33.625853 -198.17202 0 652700 -198.17229 -198.17229 1.7900703 2.4857306 2.2867715 0.59770891 -198.17229 0 652800 -198.1723 -198.1723 -0.34763423 -0.2113625 -0.40424117 -0.42729902 -198.1723 0 652900 -198.1723 -198.1723 0.26630733 0.30086356 0.36678946 0.13126898 -198.1723 0 653000 -198.1723 -198.1723 0.096088215 0.1250404 0.0059806655 0.15724358 -198.1723 0 653100 -198.1723 -198.1723 -0.0087424741 0.040216455 0.0096963779 -0.076140255 -198.1723 0 653200 -198.1723 -198.1723 -0.019858615 -0.0060638056 -0.0042504035 -0.049261635 -198.1723 0 653300 -198.1723 -198.1723 -0.018733483 -0.0024865381 -0.00159337 -0.052120541 -198.1723 0 653400 -198.1723 -198.1723 -0.00013640065 -0.00035262949 0.00026640183 -0.0003229743 -198.1723 0 653488 -198.1723 -198.1723 -5.7040995e-06 0.0004220213 -0.00042965467 -9.4789298e-06 -198.1723 0 Loop time of 14.379 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.172024599 -198.172299705 -198.172299705 Force two-norm initial, final = 0.247638 3.61728e-06 Force max component initial, final = 0.205873 1.37909e-06 Final line search alpha, max atom move = 0.5 6.89545e-07 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.949 | 12.949 | 12.949 | 0.0 | 90.05 Neigh | 0.32172 | 0.32172 | 0.32172 | 0.0 | 2.24 Comm | 0.30899 | 0.30899 | 0.30899 | 0.0 | 2.15 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.01 Other | | 0.7973 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 653488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653488 -198.18324 -198.18324 -19.765196 38.751804 -43.317944 -54.729446 -198.18324 0 653500 -198.18335 -198.18335 -0.054709316 -10.990567 1.2237812 9.6026574 -198.18335 0 653600 -198.18341 -198.18341 2.6794562 3.0866496 3.2197784 1.7319406 -198.18341 0 653700 -198.18342 -198.18342 -0.013769932 0.25513259 -0.15357169 -0.1428707 -198.18342 0 653800 -198.18342 -198.18342 -0.034959815 0.027120081 -0.041215186 -0.090784339 -198.18342 0 653900 -198.18342 -198.18342 -7.8310634e-05 -0.0010837016 0.0029248468 -0.0020760771 -198.18342 0 653965 -198.18342 -198.18342 -7.6767274e-07 1.9584605e-05 -3.2773426e-05 1.0885803e-05 -198.18342 0 Loop time of 8.20934 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18323938 -198.183416923 -198.183416923 Force two-norm initial, final = 0.257001 5.30688e-07 Force max component initial, final = 0.17564 1.15332e-07 Final line search alpha, max atom move = 1 1.15332e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2828 | 7.2828 | 7.2828 | 0.0 | 88.71 Neigh | 0.29824 | 0.29824 | 0.29824 | 0.0 | 3.63 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 2.00 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.01 Other | | 0.4632 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23312 ave 23312 max 23312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23312 Ave neighs/atom = 200.966 Neighbor list builds = 71 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 : 653965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653965 -198.17845 -198.17845 -6.8848218 18.741105 -28.570635 -10.824935 -198.17845 0 654000 -198.17849 -198.17849 0.77282011 1.488383 1.180323 -0.35024569 -198.17849 0 654100 -198.1785 -198.1785 -0.019574613 -0.12778506 -0.14045986 0.20952108 -198.1785 0 654200 -198.1785 -198.1785 -0.058771858 0.81375244 -0.15532923 -0.83473879 -198.1785 0 654300 -198.17851 -198.17851 -0.14164455 -0.08666274 -0.13278325 -0.20548767 -198.17851 0 654400 -198.17851 -198.17851 -0.4247525 -0.69539274 -0.29573694 -0.28312783 -198.17851 0 654500 -198.17851 -198.17851 -0.009295721 -0.014858769 -0.05641327 0.043384876 -198.17851 0 654600 -198.17851 -198.17851 0.0020335547 0.051391806 -0.026624331 -0.01866681 -198.17851 0 654700 -198.17851 -198.17851 -0.0037596847 -0.0079179853 -0.0081868238 0.0048257548 -198.17851 0 654800 -198.17851 -198.17851 -0.00040660411 -0.0028725607 -0.0073960381 0.0090487865 -198.17851 0 654866 -198.17851 -198.17851 -0.00010157 -8.3198207e-05 -0.00013152651 -8.9985278e-05 -198.17851 0 Loop time of 15.1027 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178451283 -198.178506273 -198.178506273 Force two-norm initial, final = 0.115558 9.42324e-07 Force max component initial, final = 0.0916787 4.22079e-07 Final line search alpha, max atom move = 1 4.22079e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.554 | 13.554 | 13.554 | 0.0 | 89.74 Neigh | 0.41178 | 0.41178 | 0.41178 | 0.0 | 2.73 Comm | 0.33186 | 0.33186 | 0.33186 | 0.0 | 2.20 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.018152 | 0.018152 | 0.018152 | 0.0 | 0.12 Other | | 0.787 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 654866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654866 -198.15652 -198.15652 9.5194291 1.1780272 -20.870574 48.250834 -198.15652 0 654900 -198.15674 -198.15674 1.4477228 0.3635067 -0.054975824 4.0346375 -198.15674 0 655000 -198.15676 -198.15676 -0.42637158 -0.63122116 -0.67484687 0.026953311 -198.15676 0 655100 -198.15676 -198.15676 0.4702802 0.20626062 0.62203327 0.58254672 -198.15676 0 655200 -198.15676 -198.15676 0.067782652 0.089207722 0.018650484 0.095489751 -198.15676 0 655300 -198.15676 -198.15676 0.00029050499 -0.0029707292 0.0044923518 -0.00065010766 -198.15676 0 655400 -198.15676 -198.15676 8.7165084e-08 1.0704117e-07 8.710882e-08 6.7345261e-08 -198.15676 0 655500 -198.15676 -198.15676 3.1089414e-09 4.0800453e-09 -2.5090374e-09 7.7558162e-09 -198.15676 0 655552 -198.15676 -198.15676 2.3765929e-09 5.4851046e-09 2.3101271e-09 -6.6545286e-10 -198.15676 0 Loop time of 11.5877 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.156522545 -198.156763343 -198.156763343 Force two-norm initial, final = 0.172228 2.08369e-11 Force max component initial, final = 0.154823 1.76013e-11 Final line search alpha, max atom move = 1 1.76013e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 89.09 Neigh | 0.36063 | 0.36063 | 0.36063 | 0.0 | 3.11 Comm | 0.2968 | 0.2968 | 0.2968 | 0.0 | 2.56 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.6057 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 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 : 655552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655552 -198.11872 -198.11872 22.542501 -11.936604 -11.661169 91.225277 -198.11872 0 655600 -198.11943 -198.11943 -8.7320583 11.683847 -19.913204 -17.966818 -198.11943 0 655700 -198.11946 -198.11946 1.1757109 3.0662733 -0.58957194 1.0504313 -198.11946 0 655800 -198.11947 -198.11947 0.21654478 0.080590222 1.3142269 -0.74518273 -198.11947 0 655900 -198.11947 -198.11947 0.10359923 0.051383787 0.089673815 0.16974008 -198.11947 0 656000 -198.11947 -198.11947 0.033875764 0.16508087 -0.069690278 0.0062366955 -198.11947 0 656100 -198.11947 -198.11947 0.02171414 0.015075144 0.0097540371 0.040313237 -198.11947 0 656200 -198.11947 -198.11947 -0.0035626519 -0.0031423939 -0.0044868558 -0.0030587061 -198.11947 0 656300 -198.11947 -198.11947 4.3318325e-05 0.00015170439 0.00021418888 -0.0002359383 -198.11947 0 656374 -198.11947 -198.11947 -1.4777447e-08 -1.3884242e-08 -4.0969809e-09 -2.6351118e-08 -198.11947 0 Loop time of 13.9194 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.118718005 -198.119473025 -198.119473025 Force two-norm initial, final = 0.303611 6.951e-10 Force max component initial, final = 0.292733 1.53209e-10 Final line search alpha, max atom move = 0.5 7.66047e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 89.01 Neigh | 0.43403 | 0.43403 | 0.43403 | 0.0 | 3.12 Comm | 0.30088 | 0.30088 | 0.30088 | 0.0 | 2.16 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 0.7934 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 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 : 656374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656374 -198.06828 -198.06828 28.303915 -31.280483 -5.9550503 122.14728 -198.06828 0 656400 -198.06944 -198.06944 0.42507041 4.689876 1.3912946 -4.8059594 -198.06944 0 656500 -198.06958 -198.06958 2.7035031 3.6815512 4.5542569 -0.12529873 -198.06958 0 656600 -198.06959 -198.06959 -0.12404667 -0.15199814 -0.20647871 -0.01366315 -198.06959 0 656700 -198.06959 -198.06959 -0.0040643407 0.0096722194 -0.0036276436 -0.018237598 -198.06959 0 656800 -198.06959 -198.06959 0.0013253955 0.0034868512 0.00094007444 -0.00045073923 -198.06959 0 656852 -198.06959 -198.06959 0.00050969101 0.00065033324 0.00063248416 0.00024625564 -198.06959 0 Loop time of 8.76555 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.068275472 -198.069588239 -198.069588239 Force two-norm initial, final = 0.413014 4.20035e-06 Force max component initial, final = 0.392015 2.0879e-06 Final line search alpha, max atom move = 1 2.0879e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3528 | 7.3528 | 7.3528 | 0.0 | 83.88 Neigh | 0.83348 | 0.83348 | 0.83348 | 0.0 | 9.51 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.58 Output | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.23 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.4193 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 182 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656852 -198.00887 -198.00887 26.656365 -54.772478 -4.0744926 138.81607 -198.00887 0 656900 -198.01062 -198.01062 -5.1624798 -3.8266812 -1.9696097 -9.6911484 -198.01062 0 657000 -198.0108 -198.0108 0.075689825 -0.051981253 -0.62328323 0.90233395 -198.0108 0 657100 -198.01081 -198.01081 -0.17432 -0.36399153 -0.8163501 0.65738163 -198.01081 0 657200 -198.01081 -198.01081 -0.037604201 -0.046803296 -0.049842134 -0.016167172 -198.01081 0 657300 -198.01081 -198.01081 0.0070410764 0.010001833 0.011839879 -0.00071848228 -198.01081 0 657370 -198.01081 -198.01081 -0.001013521 -0.000244014 -0.00012870812 -0.0026678409 -198.01081 0 Loop time of 9.35811 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 = -198.008865628 -198.010809962 -198.010809962 Force two-norm initial, final = 0.488329 1.20171e-05 Force max component initial, final = 0.445593 8.56191e-06 Final line search alpha, max atom move = 1 8.56191e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7834 | 7.7834 | 7.7834 | 0.0 | 83.17 Neigh | 0.7925 | 0.7925 | 0.7925 | 0.0 | 8.47 Comm | 0.17647 | 0.17647 | 0.17647 | 0.0 | 1.89 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.037743 | 0.037743 | 0.037743 | 0.0 | 0.40 Other | | 0.5679 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23392 ave 23392 max 23392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23392 Ave neighs/atom = 201.655 Neighbor list builds = 172 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657370 -197.94498 -197.94498 29.345636 -63.945378 0.20231468 151.77997 -197.94498 0 657400 -197.94682 -197.94682 3.236406 7.0977669 -1.3998734 4.0113245 -197.94682 0 657500 -197.94698 -197.94698 7.906907 9.1449153 8.4697243 6.1060814 -197.94698 0 657600 -197.94699 -197.94699 0.14648095 0.25020808 0.19792957 -0.0086948009 -197.94699 0 657700 -197.947 -197.947 -0.027593371 -0.005627337 0.029098664 -0.10625144 -197.947 0 657800 -197.947 -197.947 -0.024272344 -0.0074123881 -0.0444476 -0.020957045 -197.947 0 657900 -197.947 -197.947 -0.0060462912 -0.0038809471 -0.011620807 -0.0026371195 -197.947 0 658000 -197.947 -197.947 -2.7681051e-05 -4.4610811e-05 -9.1832578e-05 5.3400235e-05 -197.947 0 658076 -197.947 -197.947 -2.0689806e-08 1.9567498e-07 -2.5685123e-07 -8.9317149e-10 -197.947 0 Loop time of 12.5745 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.944982859 -197.946995272 -197.946995272 Force two-norm initial, final = 0.538466 2.0528e-08 Force max component initial, final = 0.487348 4.65517e-09 Final line search alpha, max atom move = 0.5 2.32758e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 86.11 Neigh | 0.8246 | 0.8246 | 0.8246 | 0.0 | 6.56 Comm | 0.34619 | 0.34619 | 0.34619 | 0.0 | 2.75 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 0.5742 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658076 -197.92168 -197.92168 10.943603 -1.6536599 -26.707431 61.191899 -197.92168 0 658100 -197.92196 -197.92196 2.1972033 4.3261775 2.9126323 -0.64719993 -197.92196 0 658200 -197.922 -197.922 -1.1656973 -0.61001879 -1.4921323 -1.3949408 -197.922 0 658300 -197.922 -197.922 0.021008329 -0.011627694 0.018346916 0.056305766 -197.922 0 658400 -197.922 -197.922 -0.00045805734 -0.010682038 -0.013728642 0.023036508 -197.922 0 658500 -197.922 -197.922 0.0017538935 0.0001406403 -0.012867273 0.017988313 -197.922 0 658600 -197.922 -197.922 2.3333383e-05 -0.00020401189 0.00021026104 6.3750994e-05 -197.922 0 658700 -197.922 -197.922 5.5476008e-06 5.4815675e-06 3.7067753e-06 7.4544596e-06 -197.922 0 658800 -197.922 -197.922 -7.9138565e-09 -8.1780796e-09 -6.841121e-09 -8.7223689e-09 -197.922 0 658869 -197.922 -197.922 1.5404542e-09 1.9583964e-10 2.2565451e-09 2.1689779e-09 -197.922 0 Loop time of 13.3903 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.921679598 -197.922004223 -197.922004223 Force two-norm initial, final = 0.218338 1.73063e-11 Force max component initial, final = 0.196523 7.2483e-12 Final line search alpha, max atom move = 1 7.2483e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.106 | 12.106 | 12.106 | 0.0 | 90.41 Neigh | 0.35691 | 0.35691 | 0.35691 | 0.0 | 2.67 Comm | 0.19917 | 0.19917 | 0.19917 | 0.0 | 1.49 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.16 Other | | 0.7063 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 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 : 658869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658869 -197.85218 -197.85218 40.464803 -51.877056 1.6501438 171.62132 -197.85218 0 658900 -197.85434 -197.85434 0.58308253 -1.1848846 0.91781222 2.0163199 -197.85434 0 659000 -197.8546 -197.8546 -2.9393203 -3.2685636 -3.1519319 -2.3974654 -197.8546 0 659100 -197.85461 -197.85461 -0.16856152 -0.18557054 -0.10035732 -0.21975669 -197.85461 0 659200 -197.85461 -197.85461 0.08250629 0.034988167 0.066517247 0.14601346 -197.85461 0 659300 -197.85461 -197.85461 -0.21346087 -0.24560124 -0.12919469 -0.26558669 -197.85461 0 659400 -197.85461 -197.85461 -0.011888225 -0.0036716778 -0.019692019 -0.012300977 -197.85461 0 659500 -197.85461 -197.85461 0.00042144217 -0.0016940271 0.00049785751 0.0024604961 -197.85461 0 659600 -197.85461 -197.85461 -4.6423637e-07 0.00014451995 -0.00014161529 -4.2973737e-06 -197.85461 0 659639 -197.85461 -197.85461 -1.0708111e-07 3.041568e-06 3.4718839e-06 -6.8346952e-06 -197.85461 0 Loop time of 13.3052 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.852183332 -197.854611463 -197.854611463 Force two-norm initial, final = 0.586267 9.08569e-08 Force max component initial, final = 0.551221 2.38598e-08 Final line search alpha, max atom move = 0.5 1.19299e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.515 | 11.515 | 11.515 | 0.0 | 86.55 Neigh | 0.83144 | 0.83144 | 0.83144 | 0.0 | 6.25 Comm | 0.29606 | 0.29606 | 0.29606 | 0.0 | 2.23 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.01 Other | | 0.6606 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659639 -197.7894 -197.7894 23.417303 -77.468234 -6.0126782 153.73282 -197.7894 0 659700 -197.79125 -197.79125 1.5855537 -14.703003 2.5465933 16.913071 -197.79125 0 659800 -197.79134 -197.79134 1.0712154 0.79014471 -0.71764282 3.1411444 -197.79134 0 659900 -197.79135 -197.79135 0.34790127 0.40031302 0.24658846 0.39680232 -197.79135 0 660000 -197.79135 -197.79135 0.0091770605 0.40573022 -0.083648039 -0.294551 -197.79135 0 660100 -197.79135 -197.79135 -0.013146735 -0.057303619 -0.021891937 0.039755352 -197.79135 0 660200 -197.79135 -197.79135 -0.043663102 -0.069541423 -0.061206811 -0.00024107261 -197.79135 0 660300 -197.79135 -197.79135 0.041764918 0.044857384 0.036757169 0.043680201 -197.79135 0 660400 -197.79135 -197.79135 -0.020061929 -0.0085858349 -0.011092342 -0.040507611 -197.79135 0 660500 -197.79135 -197.79135 -0.0015479742 -0.003447406 -0.0039995628 0.002803046 -197.79135 0 660600 -197.79135 -197.79135 -0.0014237194 -0.0022541703 0.0049855984 -0.0070025864 -197.79135 0 660700 -197.79135 -197.79135 -0.019526747 -0.015388864 -0.023482856 -0.019708521 -197.79135 0 660800 -197.79135 -197.79135 5.4110709e-07 6.6462538e-07 4.1949196e-07 5.3920392e-07 -197.79135 0 660880 -197.79135 -197.79135 4.7583362e-08 5.2346285e-08 4.5948381e-08 4.4455419e-08 -197.79135 0 Loop time of 21.5767 on 1 procs for 1241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.789398891 -197.7913502 -197.7913502 Force two-norm initial, final = 0.56257 2.98388e-10 Force max component initial, final = 0.493932 1.68262e-10 Final line search alpha, max atom move = 1 1.68262e-10 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.81 | 18.81 | 18.81 | 0.0 | 87.18 Neigh | 1.1649 | 1.1649 | 1.1649 | 0.0 | 5.40 Comm | 0.35109 | 0.35109 | 0.35109 | 0.0 | 1.63 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018833 | 0.018833 | 0.018833 | 0.0 | 0.09 Other | | 1.232 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 260 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660880 -197.73364 -197.73364 34.98904 -66.298929 14.131088 157.13496 -197.73364 0 660900 -197.73508 -197.73508 4.5303206 1.6160489 8.8897052 3.0852078 -197.73508 0 661000 -197.73539 -197.73539 -6.5249566 -8.0182131 -7.936942 -3.6197147 -197.73539 0 661100 -197.73541 -197.73541 -0.78119906 0.58503419 -0.32354174 -2.6050896 -197.73541 0 661200 -197.73542 -197.73542 0.82487356 0.51236544 -0.087338696 2.0495939 -197.73542 0 661300 -197.73542 -197.73542 0.78808622 0.95925424 0.57558314 0.82942128 -197.73542 0 661400 -197.73542 -197.73542 -0.20692289 -0.27450586 0.11469913 -0.46096195 -197.73542 0 661500 -197.73542 -197.73542 0.037439156 0.066511214 0.10336912 -0.057562868 -197.73542 0 661600 -197.73542 -197.73542 -0.26131469 -0.31583223 -0.19734081 -0.27077103 -197.73542 0 661700 -197.73542 -197.73542 -0.0054930586 -0.006397069 -0.0039045793 -0.0061775273 -197.73542 0 661800 -197.73542 -197.73542 -0.0014590569 -0.001542251 -0.0016214669 -0.0012134528 -197.73542 0 661900 -197.73542 -197.73542 -1.6568862e-05 -1.6564357e-05 -4.176846e-05 8.6262311e-06 -197.73542 0 662000 -197.73542 -197.73542 -3.8562425e-06 -3.5132369e-06 -4.3752119e-06 -3.6802787e-06 -197.73542 0 662100 -197.73542 -197.73542 5.8745599e-09 7.8107254e-09 8.4464237e-10 8.9683118e-09 -197.73542 0 662146 -197.73542 -197.73542 5.5965087e-09 9.5162771e-09 -6.6844306e-11 7.3400933e-09 -197.73542 0 Loop time of 22.0015 on 1 procs for 1266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.733640285 -197.735419098 -197.735419098 Force two-norm initial, final = 0.557821 4.16521e-11 Force max component initial, final = 0.504953 3.0596e-11 Final line search alpha, max atom move = 1 3.0596e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 86.02 Neigh | 1.3245 | 1.3245 | 1.3245 | 0.0 | 6.02 Comm | 0.56946 | 0.56946 | 0.56946 | 0.0 | 2.59 Output | 0.016777 | 0.016777 | 0.016777 | 0.0 | 0.08 Modify | 0.0026248 | 0.0026248 | 0.0026248 | 0.0 | 0.01 Other | | 1.163 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 276 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662146 -197.68671 -197.68671 9.9933688 -69.999562 -6.2119711 106.19164 -197.68671 0 662200 -197.68766 -197.68766 12.698326 20.870551 8.4162297 8.808197 -197.68766 0 662300 -197.68772 -197.68772 -0.08564382 -0.55333232 -0.43330098 0.72970184 -197.68772 0 662400 -197.68772 -197.68772 -0.031689598 0.3516346 0.46631449 -0.91301789 -197.68772 0 662500 -197.68773 -197.68773 -0.1078356 -0.14957174 -0.19104578 0.017110722 -197.68773 0 662600 -197.68773 -197.68773 0.00061877841 0.0030972604 -0.0028050707 0.0015641455 -197.68773 0 662657 -197.68773 -197.68773 -0.00047894404 -0.00099972995 -0.0014382118 0.0010011096 -197.68773 0 Loop time of 9.10447 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.686713671 -197.687725199 -197.687725199 Force two-norm initial, final = 0.416225 8.22165e-06 Force max component initial, final = 0.341346 4.6232e-06 Final line search alpha, max atom move = 1 4.6232e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.712 | 7.712 | 7.712 | 0.0 | 84.71 Neigh | 0.70199 | 0.70199 | 0.70199 | 0.0 | 7.71 Comm | 0.23455 | 0.23455 | 0.23455 | 0.0 | 2.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.4547 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 146 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662657 -197.64916 -197.64916 17.551699 -46.546053 3.9218696 95.279279 -197.64916 0 662700 -197.64987 -197.64987 1.735969 0.86768432 2.150086 2.1901368 -197.64987 0 662800 -197.6499 -197.6499 1.145618 0.87766334 2.0163666 0.54282395 -197.6499 0 662900 -197.64991 -197.64991 -0.17700305 -0.21172787 -0.34634401 0.027062744 -197.64991 0 663000 -197.64991 -197.64991 0.11501252 0.041917636 0.11194988 0.19117004 -197.64991 0 663100 -197.64991 -197.64991 0.00038041964 0.015882726 -0.0085137822 -0.0062276852 -197.64991 0 663200 -197.64991 -197.64991 -0.00060766617 -0.00087872075 0.00026461903 -0.0012088968 -197.64991 0 663300 -197.64991 -197.64991 -6.9453552e-06 -3.5956643e-06 -1.0462647e-05 -6.7777539e-06 -197.64991 0 663399 -197.64991 -197.64991 1.2760644e-07 -5.2442243e-07 8.4704193e-07 6.0199809e-08 -197.64991 0 Loop time of 12.5347 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.649161243 -197.649906121 -197.649906121 Force two-norm initial, final = 0.346656 3.25963e-09 Force max component initial, final = 0.306298 2.72326e-09 Final line search alpha, max atom move = 1 2.72326e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 88.15 Neigh | 0.54059 | 0.54059 | 0.54059 | 0.0 | 4.31 Comm | 0.2953 | 0.2953 | 0.2953 | 0.0 | 2.36 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.01 Other | | 0.6479 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 663399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663399 -197.62315 -197.62315 12.068337 -34.08577 3.324439 66.966341 -197.62315 0 663400 -197.62318 -197.62318 -8.5140099 -12.605198 -3.0816943 -9.8551374 -197.62318 0 663500 -197.62351 -197.62351 -0.6312414 -0.59221329 -0.99456336 -0.30694756 -197.62351 0 663600 -197.62351 -197.62351 0.053840954 0.10656162 0.044180152 0.010781087 -197.62351 0 663700 -197.62351 -197.62351 0.029719333 0.030398352 0.010517832 0.048241813 -197.62351 0 663800 -197.62351 -197.62351 -0.0025106212 -0.0013525921 -0.0018476537 -0.0043316176 -197.62351 0 663900 -197.62351 -197.62351 3.7624376e-06 0.00036027118 -0.00052325608 0.00017427221 -197.62351 0 663912 -197.62351 -197.62351 4.2543831e-06 0.00015140874 -0.00017829331 3.9647714e-05 -197.62351 0 Loop time of 8.60456 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623147877 -197.623508439 -197.623508439 Force two-norm initial, final = 0.245773 8.30332e-07 Force max component initial, final = 0.215317 5.73294e-07 Final line search alpha, max atom move = 1 5.73294e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6045 | 7.6045 | 7.6045 | 0.0 | 88.38 Neigh | 0.33332 | 0.33332 | 0.33332 | 0.0 | 3.87 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 1.43 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.01 Other | | 0.5427 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 663912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663912 -197.60886 -197.60886 3.4512401 -27.215981 1.0045228 36.565179 -197.60886 0 664000 -197.60898 -197.60898 -0.26386595 -0.39166804 1.1431037 -1.5430335 -197.60898 0 664100 -197.60898 -197.60898 0.04447012 0.042239173 -0.15000671 0.2411779 -197.60898 0 664200 -197.60898 -197.60898 0.056929731 0.035373641 0.14416322 -0.008747672 -197.60898 0 664300 -197.60898 -197.60898 0.029826012 0.077719307 0.022874119 -0.011115391 -197.60898 0 664400 -197.60898 -197.60898 -0.0010210571 -0.046587175 0.024747188 0.018776815 -197.60898 0 664483 -197.60898 -197.60898 6.7962732e-05 0.0010434896 -9.7277883e-05 -0.00074232351 -197.60898 0 Loop time of 9.30619 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.608864723 -197.608977471 -197.608977471 Force two-norm initial, final = 0.14862 1.19107e-05 Force max component initial, final = 0.117579 3.35587e-06 Final line search alpha, max atom move = 1 3.35587e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6661 | 8.6661 | 8.6661 | 0.0 | 93.12 Neigh | 0.13543 | 0.13543 | 0.13543 | 0.0 | 1.46 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 1.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.01 Other | | 0.3722 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 664483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664483 -197.60665 -197.60665 18.813761 12.043725 7.1888581 37.2087 -197.60665 0 664500 -197.60669 -197.60669 0.46958055 0.63410192 -0.52350846 1.2981482 -197.60669 0 664600 -197.60671 -197.60671 0.26168579 0.21526421 -0.088865363 0.65865852 -197.60671 0 664700 -197.60671 -197.60671 -0.56180947 -0.58788684 -0.79888643 -0.29865515 -197.60671 0 664800 -197.60671 -197.60671 -0.1323826 0.058792784 -0.39034835 -0.065592222 -197.60671 0 664900 -197.60671 -197.60671 0.078814521 0.060447651 0.11509966 0.060896249 -197.60671 0 665000 -197.60671 -197.60671 0.056322699 0.17191819 0.019413151 -0.022363241 -197.60671 0 665100 -197.60671 -197.60671 0.02404796 0.11494919 0.00011588234 -0.042921196 -197.60671 0 665200 -197.60671 -197.60671 9.5539114e-05 0.0004699714 0.00021921773 -0.00040257178 -197.60671 0 665300 -197.60671 -197.60671 6.9425852e-05 8.3564543e-05 3.8762723e-05 8.5950289e-05 -197.60671 0 665400 -197.60671 -197.60671 1.0928872e-06 -5.8261141e-06 1.00022e-05 -8.9742382e-07 -197.60671 0 665445 -197.60671 -197.60671 -7.597813e-09 -1.405148e-08 -1.2172731e-09 -7.5246861e-09 -197.60671 0 Loop time of 15.8127 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.606653517 -197.606709638 -197.606709638 Force two-norm initial, final = 0.12827 1.41022e-09 Force max component initial, final = 0.119653 3.13546e-10 Final line search alpha, max atom move = 1 3.13546e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.422 | 14.422 | 14.422 | 0.0 | 91.21 Neigh | 0.18239 | 0.18239 | 0.18239 | 0.0 | 1.15 Comm | 0.25033 | 0.25033 | 0.25033 | 0.0 | 1.58 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 0.01 Other | | 0.9553 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 665445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665445 -197.61669 -197.61669 -2.0290423 6.328563 4.8575667 -17.273257 -197.61669 0 665500 -197.61673 -197.61673 -0.050692985 -1.4808015 -0.14071838 1.4694409 -197.61673 0 665600 -197.61673 -197.61673 -0.70728017 -1.2395453 -0.94316874 0.060873507 -197.61673 0 665700 -197.61673 -197.61673 -0.12068275 0.068243905 -0.28150981 -0.14878233 -197.61673 0 665800 -197.61673 -197.61673 -0.088547138 -0.087576485 -0.090673023 -0.087391904 -197.61673 0 665900 -197.61673 -197.61673 -0.0025848947 -0.00026848977 -0.00175556 -0.0057306344 -197.61673 0 666000 -197.61673 -197.61673 -5.5211882e-05 0.00029617939 -0.0012189987 0.00075718364 -197.61673 0 666100 -197.61673 -197.61673 -3.0941603e-06 -8.9633982e-06 -9.6627353e-07 6.4719095e-07 -197.61673 0 666200 -197.61673 -197.61673 -3.6464148e-08 2.0348132e-08 8.6318995e-08 -2.1605957e-07 -197.61673 0 666300 -197.61673 -197.61673 -1.0017513e-09 -9.4380103e-09 -2.1147436e-08 2.7580192e-08 -197.61673 0 666386 -197.61673 -197.61673 2.616326e-10 5.56987e-10 -3.764712e-10 6.0438201e-10 -197.61673 0 Loop time of 15.1986 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.616692746 -197.616734912 -197.616734912 Force two-norm initial, final = 0.0630008 3.10273e-12 Force max component initial, final = 0.0555528 1.9438e-12 Final line search alpha, max atom move = 1 1.9438e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 90.65 Neigh | 0.074542 | 0.074542 | 0.074542 | 0.0 | 0.49 Comm | 0.34092 | 0.34092 | 0.34092 | 0.0 | 2.24 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022266 | 0.022266 | 0.022266 | 0.0 | 0.15 Other | | 0.9828 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 666386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666386 -197.63876 -197.63876 1.3161651 34.4594 -1.0053376 -29.505567 -197.63876 0 666400 -197.63891 -197.63891 -1.6614426 0.73143958 -3.1341509 -2.5816166 -197.63891 0 666500 -197.63894 -197.63894 0.24649645 0.33447374 0.10035415 0.30466145 -197.63894 0 666600 -197.63894 -197.63894 0.35493592 0.20307904 0.47420435 0.38752437 -197.63894 0 666700 -197.63894 -197.63894 0.21309845 0.050231097 0.32963617 0.25942809 -197.63894 0 666800 -197.63894 -197.63894 -0.12614252 0.037604606 -0.029686263 -0.38634591 -197.63894 0 666900 -197.63894 -197.63894 -0.053783161 0.03600888 0.09417717 -0.29153553 -197.63894 0 667000 -197.63894 -197.63894 0.017102517 0.029514044 0.023998066 -0.0022045579 -197.63894 0 667036 -197.63894 -197.63894 -0.013837174 -0.01437308 -0.019598966 -0.0075394756 -197.63894 0 Loop time of 10.7342 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.638762975 -197.638944921 -197.638944921 Force two-norm initial, final = 0.149325 9.5914e-05 Force max component initial, final = 0.110823 6.30336e-05 Final line search alpha, max atom move = 1 6.30336e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6434 | 9.6434 | 9.6434 | 0.0 | 89.84 Neigh | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.56 Comm | 0.26648 | 0.26648 | 0.26648 | 0.0 | 2.48 Output | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.15 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.01 Other | | 0.6389 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 667036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667036 -197.67117 -197.67117 -15.164892 34.853611 -1.2462083 -79.102079 -197.67117 0 667100 -197.67164 -197.67164 0.78070567 -0.82371214 -0.49413888 3.659968 -197.67164 0 667200 -197.67167 -197.67167 1.0008858 2.460634 1.1522484 -0.61022479 -197.67167 0 667300 -197.67168 -197.67168 0.12018378 0.000684076 0.064085733 0.29578154 -197.67168 0 667400 -197.67168 -197.67168 -0.17689489 -0.2792834 -0.057635659 -0.19376562 -197.67168 0 667500 -197.67168 -197.67168 -0.0075632472 -0.0029477418 -0.010517268 -0.0092247317 -197.67168 0 667600 -197.67168 -197.67168 -0.0025450391 -0.0021304527 -0.0020089424 -0.0034957221 -197.67168 0 667700 -197.67168 -197.67168 -0.0065818143 -0.0031993481 -0.0042965346 -0.01224956 -197.67168 0 667736 -197.67168 -197.67168 0.002925514 3.4998812e-05 0.0064076677 0.0023338756 -197.67168 0 Loop time of 12.5502 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.671172743 -197.671676363 -197.671676363 Force two-norm initial, final = 0.282547 2.3113e-05 Force max component initial, final = 0.254394 2.06056e-05 Final line search alpha, max atom move = 1 2.06056e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 83.72 Neigh | 1.0838 | 1.0838 | 1.0838 | 0.0 | 8.64 Comm | 0.38362 | 0.38362 | 0.38362 | 0.0 | 3.06 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.01 Other | | 0.5741 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 Neighbor list builds = 232 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667736 -197.713 -197.713 -18.933118 46.64562 -0.8798939 -102.56508 -197.713 0 667800 -197.71383 -197.71383 1.3127709 1.9137478 2.0083732 0.016191704 -197.71383 0 667900 -197.71387 -197.71387 0.21405914 0.40173432 0.33117616 -0.090733055 -197.71387 0 668000 -197.71387 -197.71387 0.41656984 0.13718146 0.27121173 0.84131634 -197.71387 0 668100 -197.71387 -197.71387 -0.00091313339 0.0043826696 -0.015496504 0.008374434 -197.71387 0 668200 -197.71387 -197.71387 -0.0073664647 -0.003659733 -0.0060852213 -0.01235444 -197.71387 0 668272 -197.71387 -197.71387 3.7661952e-05 3.0046558e-05 3.8198822e-05 4.4740477e-05 -197.71387 0 Loop time of 9.60228 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.713003499 -197.71387382 -197.71387382 Force two-norm initial, final = 0.368293 2.43844e-07 Force max component initial, final = 0.329811 1.43883e-07 Final line search alpha, max atom move = 1 1.43883e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0363 | 8.0363 | 8.0363 | 0.0 | 83.69 Neigh | 0.68063 | 0.68063 | 0.68063 | 0.0 | 7.09 Comm | 0.26992 | 0.26992 | 0.26992 | 0.0 | 2.81 Output | 0.02054 | 0.02054 | 0.02054 | 0.0 | 0.21 Modify | 0.041932 | 0.041932 | 0.041932 | 0.0 | 0.44 Other | | 0.5529 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 170 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668272 -197.76305 -197.76305 -25.133486 53.378447 -5.5707911 -123.20811 -197.76305 0 668300 -197.7642 -197.7642 2.5555755 -3.3618514 6.9800437 4.048534 -197.7642 0 668400 -197.76439 -197.76439 -2.4993393 -2.0627371 -2.6413324 -2.7939485 -197.76439 0 668500 -197.76441 -197.76441 -0.31681266 0.052601204 -0.19390603 -0.80913316 -197.76441 0 668600 -197.76441 -197.76441 0.043229638 0.07932533 -0.0038548979 0.054218481 -197.76441 0 668700 -197.76441 -197.76441 -5.3305361e-05 -0.011019548 0.017118994 -0.0062593617 -197.76441 0 668800 -197.76441 -197.76441 -0.0012380862 -0.0024078919 0.00016173777 -0.0014681045 -197.76441 0 668900 -197.76441 -197.76441 -1.080781e-05 -1.5960988e-05 -5.1693179e-06 -1.1293125e-05 -197.76441 0 669000 -197.76441 -197.76441 -6.9331322e-08 -6.24544e-08 -7.9611423e-08 -6.5928143e-08 -197.76441 0 669100 -197.76441 -197.76441 2.2496877e-08 3.5453172e-08 5.2717823e-09 2.6765677e-08 -197.76441 0 669200 -197.76441 -197.76441 -1.2079784e-10 -2.6764795e-09 3.7438839e-11 2.2766472e-09 -197.76441 0 669294 -197.76441 -197.76441 -1.4250892e-10 -1.0862911e-09 7.7920957e-10 -1.2044523e-10 -197.76441 0 Loop time of 17.8512 on 1 procs for 1022 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.763052224 -197.764414352 -197.764414352 Force two-norm initial, final = 0.439441 4.39657e-12 Force max component initial, final = 0.396131 3.49106e-12 Final line search alpha, max atom move = 1 3.49106e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.447 | 15.447 | 15.447 | 0.0 | 86.53 Neigh | 1.0839 | 1.0839 | 1.0839 | 0.0 | 6.07 Comm | 0.40457 | 0.40457 | 0.40457 | 0.0 | 2.27 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.13 Other | | 0.8927 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 238 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669294 -197.82061 -197.82061 -34.179099 56.595524 -6.9058074 -152.22701 -197.82061 0 669300 -197.82183 -197.82183 0.57349371 22.372641 -14.9949 -5.6572596 -197.82183 0 669400 -197.82265 -197.82265 -5.0762788 -3.3516946 -1.6710863 -10.206056 -197.82265 0 669500 -197.82272 -197.82272 -2.161773 -1.8206207 -0.76561803 -3.8990802 -197.82272 0 669600 -197.82272 -197.82272 0.083572427 -0.088351359 0.043889389 0.29517925 -197.82272 0 669700 -197.82273 -197.82273 0.13330066 0.12906164 0.086601973 0.18423837 -197.82273 0 669800 -197.82273 -197.82273 0.15471206 0.27326355 0.30447209 -0.11359946 -197.82273 0 669900 -197.82273 -197.82273 0.0055804524 -0.024193961 0.019569985 0.021365333 -197.82273 0 670000 -197.82273 -197.82273 0.054882059 0.12811598 0.038681876 -0.0021516795 -197.82273 0 670100 -197.82273 -197.82273 9.7104617e-05 -0.002502744 -0.0075192377 0.010313296 -197.82273 0 670200 -197.82273 -197.82273 0.0019052288 0.00077821689 -0.0001445229 0.0050819923 -197.82273 0 670300 -197.82273 -197.82273 0.0030351265 0.0042922107 -0.001742174 0.0065553427 -197.82273 0 670400 -197.82273 -197.82273 -0.00049663571 -0.0010546459 -0.0011886507 0.00075338944 -197.82273 0 670464 -197.82273 -197.82273 3.7505109e-07 3.7166324e-07 3.1085122e-07 4.426388e-07 -197.82273 0 Loop time of 20.3925 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.820610307 -197.822725458 -197.822725458 Force two-norm initial, final = 0.530493 8.23022e-09 Force max component initial, final = 0.489317 1.71707e-09 Final line search alpha, max atom move = 0.5 8.58533e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.506 | 17.506 | 17.506 | 0.0 | 85.84 Neigh | 1.4049 | 1.4049 | 1.4049 | 0.0 | 6.89 Comm | 0.40506 | 0.40506 | 0.40506 | 0.0 | 1.99 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0023406 | 0.0023406 | 0.0023406 | 0.0 | 0.01 Other | | 1.074 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 264 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670464 -197.88484 -197.88484 -33.885491 62.319135 -0.34784999 -163.62776 -197.88484 0 670500 -197.88676 -197.88676 -4.0793911 7.2819912 -10.942828 -8.5773365 -197.88676 0 670600 -197.88696 -197.88696 8.7625595 7.1865141 7.8227741 11.27839 -197.88696 0 670700 -197.887 -197.887 0.65601808 0.030903872 0.072666705 1.8644837 -197.887 0 670800 -197.887 -197.887 -0.12638829 -0.45015023 -0.46191197 0.53289734 -197.887 0 670900 -197.887 -197.887 0.11856525 -0.22370516 0.26760801 0.31179291 -197.887 0 671000 -197.887 -197.887 0.041849344 0.081185577 -0.017875726 0.062238181 -197.887 0 671100 -197.887 -197.887 0.0061116134 0.0082747134 0.00099512724 0.0090649997 -197.887 0 671135 -197.887 -197.887 -0.005061991 -0.0056169282 -0.00033190195 -0.0092371428 -197.887 0 Loop time of 12.4049 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.884842181 -197.88700207 -197.88700207 Force two-norm initial, final = 0.571294 5.51916e-05 Force max component initial, final = 0.525779 2.96867e-05 Final line search alpha, max atom move = 0.5 1.48434e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 81.45 Neigh | 1.469 | 1.469 | 1.469 | 0.0 | 11.84 Comm | 0.33868 | 0.33868 | 0.33868 | 0.0 | 2.73 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.01 Other | | 0.4919 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23309 ave 23309 max 23309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23309 Ave neighs/atom = 200.94 Neighbor list builds = 312 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671135 -197.95143 -197.95143 -43.839931 46.675033 -0.31514777 -177.87968 -197.95143 0 671200 -197.95366 -197.95366 2.6803373 -0.952586 1.9078372 7.0857607 -197.95366 0 671300 -197.95385 -197.95385 -0.5623761 0.047473599 -2.0703809 0.335779 -197.95385 0 671400 -197.95387 -197.95387 -0.03718671 -0.10144802 -0.29956092 0.28944881 -197.95387 0 671500 -197.95387 -197.95387 0.090610432 0.056876014 0.085603514 0.12935177 -197.95387 0 671600 -197.95387 -197.95387 -0.3599183 -0.2780953 -0.29969819 -0.5019614 -197.95387 0 671700 -197.95387 -197.95387 0.054196733 0.036844719 0.055334292 0.070411189 -197.95387 0 671800 -197.95387 -197.95387 -0.0092502575 -0.0091304716 -0.012175529 -0.0064447717 -197.95387 0 671900 -197.95387 -197.95387 0.014547772 0.014548232 0.018792107 0.010302978 -197.95387 0 672000 -197.95387 -197.95387 3.2975978e-06 -6.981051e-07 1.3551429e-05 -2.9605301e-06 -197.95387 0 672048 -197.95387 -197.95387 1.1826765e-06 -1.1936064e-05 2.0099951e-05 -4.6158574e-06 -197.95387 0 Loop time of 17.1952 on 1 procs for 913 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 = -197.951427646 -197.953873651 -197.953873651 Force two-norm initial, final = 0.599921 7.68537e-08 Force max component initial, final = 0.571429 6.4554e-08 Final line search alpha, max atom move = 1 6.4554e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.935 | 14.935 | 14.935 | 0.0 | 86.86 Neigh | 0.84137 | 0.84137 | 0.84137 | 0.0 | 4.89 Comm | 0.56073 | 0.56073 | 0.56073 | 0.0 | 3.26 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.13 Other | | 0.8356 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 154 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 : 672048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672048 -198.01712 -198.01712 -37.034854 53.745506 6.2148882 -171.06496 -198.01712 0 672100 -198.01923 -198.01923 -5.2008563 -4.3047486 -11.683802 0.3859815 -198.01923 0 672200 -198.01942 -198.01942 0.22847417 0.075402833 -0.62077971 1.2307994 -198.01942 0 672300 -198.01944 -198.01944 -0.019336329 0.020290991 0.023585423 -0.1018854 -198.01944 0 672400 -198.01944 -198.01944 -0.3865805 -0.26749667 -0.13220739 -0.76003745 -198.01944 0 672500 -198.01944 -198.01944 -0.032599313 -0.064386115 0.014634353 -0.048046177 -198.01944 0 672600 -198.01944 -198.01944 -0.001043194 0.0015539995 -0.0063529822 0.0016694006 -198.01944 0 672700 -198.01944 -198.01944 0.0010598083 -0.0019708323 -0.00022664566 0.005376903 -198.01944 0 672715 -198.01944 -198.01944 0.00044820045 -0.00025094261 0.00451754 -0.002921996 -198.01944 0 Loop time of 12.4261 on 1 procs for 667 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 = -198.017116194 -198.019436344 -198.019436344 Force two-norm initial, final = 0.584974 1.74457e-05 Force max component initial, final = 0.549367 1.45047e-05 Final line search alpha, max atom move = 1 1.45047e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 85.79 Neigh | 0.8196 | 0.8196 | 0.8196 | 0.0 | 6.60 Comm | 0.26037 | 0.26037 | 0.26037 | 0.0 | 2.10 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.01 Other | | 0.6844 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 205 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672715 -198.07745 -198.07745 -25.387974 47.31229 12.717754 -136.19397 -198.07745 0 672800 -198.0793 -198.0793 2.0896606 4.3907185 2.8950789 -1.0168156 -198.0793 0 672900 -198.07936 -198.07936 0.77772733 0.75509538 0.46517566 1.1129109 -198.07936 0 673000 -198.07937 -198.07937 0.011375796 0.053606629 -0.08704279 0.067563549 -198.07937 0 673100 -198.07937 -198.07937 -0.53637186 -0.48772563 -0.29312195 -0.82826802 -198.07937 0 673200 -198.07937 -198.07937 -0.027641758 -0.019795558 -0.039966265 -0.02316345 -198.07937 0 673256 -198.07937 -198.07937 -0.0017545357 -0.0016928555 -0.002744157 -0.00082659474 -198.07937 0 Loop time of 9.95517 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077454255 -198.079368829 -198.079368829 Force two-norm initial, final = 0.473539 1.34425e-05 Force max component initial, final = 0.437267 8.80849e-06 Final line search alpha, max atom move = 1 8.80849e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1521 | 8.1521 | 8.1521 | 0.0 | 81.89 Neigh | 0.9832 | 0.9832 | 0.9832 | 0.0 | 9.88 Comm | 0.1753 | 0.1753 | 0.1753 | 0.0 | 1.76 Output | 0.020522 | 0.020522 | 0.020522 | 0.0 | 0.21 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.623 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 220 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673256 -198.12872 -198.12872 -15.517953 39.568886 22.306621 -108.42936 -198.12872 0 673300 -198.12979 -198.12979 10.208875 7.9071234 12.164766 10.554737 -198.12979 0 673400 -198.12988 -198.12988 4.4152568 4.3030296 -0.86672222 9.809463 -198.12988 0 673500 -198.12991 -198.12991 0.01718405 -0.077569405 -0.19496548 0.32408703 -198.12991 0 673600 -198.12991 -198.12991 -0.16980471 -0.12832359 -0.47413812 0.093047581 -198.12991 0 673700 -198.12991 -198.12991 -0.0032646362 -0.031707547 0.016828127 0.0050855123 -198.12991 0 673800 -198.12991 -198.12991 0.004558953 0.0034057215 0.0049547427 0.0053163949 -198.12991 0 673864 -198.12991 -198.12991 -0.00011463661 0.0003456826 0.00036762809 -0.0010572205 -198.12991 0 Loop time of 11.3793 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.128720772 -198.129910349 -198.129910349 Force two-norm initial, final = 0.384909 7.81405e-06 Force max component initial, final = 0.348043 3.39427e-06 Final line search alpha, max atom move = 1 3.39427e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2666 | 9.2666 | 9.2666 | 0.0 | 81.43 Neigh | 1.3646 | 1.3646 | 1.3646 | 0.0 | 11.99 Comm | 0.268 | 0.268 | 0.268 | 0.0 | 2.36 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.4787 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 276 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673864 -198.16637 -198.16637 -9.7944802 20.137874 28.410546 -77.93186 -198.16637 0 673900 -198.16695 -198.16695 -7.1598852 -11.334475 -9.4703041 -0.67487587 -198.16695 0 674000 -198.167 -198.167 0.55996843 1.2706076 -0.29464464 0.70394236 -198.167 0 674100 -198.167 -198.167 0.022455108 -0.00058742983 0.034313418 0.033639337 -198.167 0 674200 -198.167 -198.167 0.078344152 -0.045176169 0.18333776 0.096870862 -198.167 0 674300 -198.167 -198.167 -0.00037663866 -0.0012648519 -0.00071717216 0.00085210811 -198.167 0 674352 -198.167 -198.167 -3.3415685e-05 0.00017459485 0.00010119801 -0.00037603991 -198.167 0 Loop time of 8.40163 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 = -198.166368366 -198.166998685 -198.166998685 Force two-norm initial, final = 0.279573 2.14552e-06 Force max component initial, final = 0.250123 1.20711e-06 Final line search alpha, max atom move = 1 1.20711e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.286 | 7.286 | 7.286 | 0.0 | 86.72 Neigh | 0.46317 | 0.46317 | 0.46317 | 0.0 | 5.51 Comm | 0.20083 | 0.20083 | 0.20083 | 0.0 | 2.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.4505 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 674352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674352 -198.18787 -198.18787 -12.008334 -12.438507 30.261468 -53.847962 -198.18787 0 674400 -198.18812 -198.18812 -3.5384671 -1.326161 0.76446309 -10.053703 -198.18812 0 674500 -198.18816 -198.18816 0.074566519 0.10409133 -0.46460724 0.58421546 -198.18816 0 674600 -198.18816 -198.18816 -0.15172397 -0.46309339 -0.12992551 0.13784698 -198.18816 0 674700 -198.18816 -198.18816 0.17451152 0.38435437 0.23857377 -0.099393565 -198.18816 0 674800 -198.18816 -198.18816 0.01658206 0.044055403 0.0049345459 0.0007562319 -198.18816 0 674900 -198.18816 -198.18816 -0.00048306784 0.0053027466 -0.014338889 0.007586939 -198.18816 0 675000 -198.18816 -198.18816 -0.0012309339 0.0096654248 -0.0055314334 -0.0078267929 -198.18816 0 675100 -198.18816 -198.18816 0.00095632409 0.0027638633 0.0021820998 -0.0020769908 -198.18816 0 675200 -198.18816 -198.18816 1.4032828e-05 -0.00020749544 0.00012767807 0.00012191586 -198.18816 0 675300 -198.18816 -198.18816 5.0588072e-08 4.2754439e-08 7.7388155e-07 -6.6487177e-07 -198.18816 0 675327 -198.18816 -198.18816 -1.9858848e-06 -4.7441266e-07 -3.3773789e-06 -2.1058627e-06 -198.18816 0 Loop time of 16.7805 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187870065 -198.188160401 -198.188160401 Force two-norm initial, final = 0.205005 1.28946e-08 Force max component initial, final = 0.172814 1.08368e-08 Final line search alpha, max atom move = 1 1.08368e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 86.61 Neigh | 0.84823 | 0.84823 | 0.84823 | 0.0 | 5.05 Comm | 0.31214 | 0.31214 | 0.31214 | 0.0 | 1.86 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.01 Other | | 1.083 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 176 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675327 -198.19299 -198.19299 -2.2276678 -33.508438 37.994961 -11.169526 -198.19299 0 675400 -198.19304 -198.19304 -0.83424482 -1.2192929 -1.3631252 0.079683691 -198.19304 0 675500 -198.19305 -198.19305 -0.57705598 -0.11023353 -0.5098078 -1.1111266 -198.19305 0 675600 -198.19305 -198.19305 0.51554172 0.076046376 0.43114311 1.0394357 -198.19305 0 675700 -198.19305 -198.19305 0.17107797 0.63380118 0.58973818 -0.71030546 -198.19305 0 675800 -198.19305 -198.19305 -0.029975372 -0.044380862 -0.02534829 -0.020196964 -198.19305 0 675900 -198.19305 -198.19305 0.072277284 0.050640032 0.084114292 0.082077527 -198.19305 0 676000 -198.19305 -198.19305 -0.027879477 -0.030983693 -0.023343971 -0.029310767 -198.19305 0 676100 -198.19305 -198.19305 -0.0004379595 -0.00025665125 -0.00058226965 -0.00047495759 -198.19305 0 676135 -198.19305 -198.19305 1.7611673e-07 -3.3310926e-06 -2.1080809e-06 5.9675237e-06 -198.19305 0 Loop time of 13.5032 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192992398 -198.19304891 -198.19304891 Force two-norm initial, final = 0.166728 5.94855e-08 Force max component initial, final = 0.121923 1.91488e-08 Final line search alpha, max atom move = 1 1.91488e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 91.30 Neigh | 0.28003 | 0.28003 | 0.28003 | 0.0 | 2.07 Comm | 0.21051 | 0.21051 | 0.21051 | 0.0 | 1.56 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.16 Other | | 0.6625 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676135 -198.18269 -198.18269 1.0788706 -55.146098 35.025596 23.357113 -198.18269 0 676200 -198.18278 -198.18278 0.11450669 -0.65558564 0.035787666 0.96331805 -198.18278 0 676300 -198.18278 -198.18278 -0.32868016 -0.52413436 -0.37214054 -0.089765599 -198.18278 0 676400 -198.18278 -198.18278 -0.036535114 0.30364757 -0.17189949 -0.24135342 -198.18278 0 676500 -198.18278 -198.18278 -8.6243714e-06 -4.7193822e-05 1.2915316e-06 2.0029176e-05 -198.18278 0 676577 -198.18278 -198.18278 1.5294313e-06 3.004641e-06 4.9089204e-07 1.092761e-06 -198.18278 0 Loop time of 7.3019 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182686161 -198.182784019 -198.182784019 Force two-norm initial, final = 0.22334 7.93054e-08 Force max component initial, final = 0.176944 1.50663e-08 Final line search alpha, max atom move = 1 1.50663e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5914 | 6.5914 | 6.5914 | 0.0 | 90.27 Neigh | 0.15436 | 0.15436 | 0.15436 | 0.0 | 2.11 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 2.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.4054 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23294 ave 23294 max 23294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23294 Ave neighs/atom = 200.81 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 : 676577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676577 -198.15868 -198.15868 10.216068 -64.936848 40.797838 54.787215 -198.15868 0 676600 -198.15897 -198.15897 -1.9919348 3.169293 2.7555075 -11.900605 -198.15897 0 676700 -198.15901 -198.15901 -0.24422182 -2.0922739 -1.8853173 3.2449257 -198.15901 0 676800 -198.15901 -198.15901 -0.15257025 -0.19106725 -0.20439724 -0.062246257 -198.15901 0 676900 -198.15901 -198.15901 0.033543918 -0.03457085 -0.023705994 0.1589086 -198.15901 0 677000 -198.15902 -198.15902 0.04995915 0.039983594 0.066926897 0.042966959 -198.15902 0 677100 -198.15902 -198.15902 0.0091020645 0.012277067 0.0088997501 0.0061293766 -198.15902 0 677200 -198.15902 -198.15902 0.00061594129 0.00097532856 0.0005957525 0.00027674282 -198.15902 0 677300 -198.15902 -198.15902 8.5870561e-07 4.9112194e-06 -2.4021902e-06 6.7087593e-08 -198.15902 0 677400 -198.15902 -198.15902 2.1092056e-08 7.7448676e-09 1.0100192e-08 4.5431108e-08 -198.15902 0 677401 -198.15902 -198.15902 -3.3070973e-10 6.2439385e-10 -1.3967852e-09 -2.1973789e-10 -198.15902 0 Loop time of 14.1176 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158677976 -198.159015048 -198.159015048 Force two-norm initial, final = 0.304801 1.50654e-11 Force max component initial, final = 0.208361 4.48122e-12 Final line search alpha, max atom move = 1 4.48122e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 88.55 Neigh | 0.62309 | 0.62309 | 0.62309 | 0.0 | 4.41 Comm | 0.26947 | 0.26947 | 0.26947 | 0.0 | 1.91 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.01 Other | | 0.722 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 136 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 : 677401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677401 -198.12476 -198.12476 8.8202309 -86.020207 41.310974 71.169926 -198.12476 0 677500 -198.12533 -198.12533 0.56338661 0.19574546 0.54952343 0.94489093 -198.12533 0 677600 -198.12534 -198.12534 -0.034696512 -0.010676166 0.18463937 -0.27805274 -198.12534 0 677700 -198.12534 -198.12534 -0.30946231 -0.24750258 -0.27630703 -0.40457731 -198.12534 0 677800 -198.12534 -198.12534 -0.025356468 -0.01950211 -0.015091584 -0.041475709 -198.12534 0 677900 -198.12534 -198.12534 -0.013493685 -0.013878245 -0.0069867401 -0.01961607 -198.12534 0 677944 -198.12534 -198.12534 3.1146361e-05 -1.2219362e-05 4.1279524e-05 6.4378922e-05 -198.12534 0 Loop time of 9.46552 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124763071 -198.125336449 -198.125336449 Force two-norm initial, final = 0.385477 1.65224e-06 Force max component initial, final = 0.276029 3.1841e-07 Final line search alpha, max atom move = 1 3.1841e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1388 | 8.1388 | 8.1388 | 0.0 | 85.98 Neigh | 0.66937 | 0.66937 | 0.66937 | 0.0 | 7.07 Comm | 0.30786 | 0.30786 | 0.30786 | 0.0 | 3.25 Output | 0.020508 | 0.020508 | 0.020508 | 0.0 | 0.22 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.01 Other | | 0.3279 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 677944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677944 -198.08545 -198.08545 17.441538 -78.276105 40.010442 90.590276 -198.08545 0 678000 -198.08621 -198.08621 -2.161107 -2.8182785 -0.81596892 -2.8490736 -198.08621 0 678100 -198.08624 -198.08624 1.7458735 2.6005135 1.9850547 0.65205238 -198.08624 0 678200 -198.08625 -198.08625 -0.041876103 -0.08720892 -1.43513 1.3967106 -198.08625 0 678300 -198.08625 -198.08625 0.040065865 0.051565455 0.031996942 0.036635199 -198.08625 0 678400 -198.08625 -198.08625 -0.088391496 -0.20087022 -0.094674139 0.030369868 -198.08625 0 678500 -198.08625 -198.08625 0.0057172392 0.0095009311 0.0025418527 0.0051089338 -198.08625 0 678600 -198.08625 -198.08625 1.9963944e-06 0.00047890889 7.3317193e-05 -0.0005462369 -198.08625 0 678601 -198.08625 -198.08625 -0.0012311722 -0.00027746627 -0.0032282173 -0.00018783314 -198.08625 0 Loop time of 11.4383 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.085453455 -198.08624976 -198.08624976 Force two-norm initial, final = 0.409702 1.05402e-05 Force max component initial, final = 0.290711 1.03588e-05 Final line search alpha, max atom move = 1 1.03588e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 87.95 Neigh | 0.65186 | 0.65186 | 0.65186 | 0.0 | 5.70 Comm | 0.17928 | 0.17928 | 0.17928 | 0.0 | 1.57 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.5461 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678601 -198.045 -198.045 15.139685 -81.798685 38.268422 88.949319 -198.045 0 678700 -198.0458 -198.0458 -0.28182403 -3.8183368 1.196892 1.7759728 -198.0458 0 678800 -198.0458 -198.0458 0.0052563738 0.0081023892 0.020513075 -0.012846343 -198.0458 0 678900 -198.0458 -198.0458 0.010766446 0.028817646 0.013963019 -0.010481326 -198.0458 0 678997 -198.0458 -198.0458 -0.0027548021 -0.001273587 -0.0046406509 -0.0023501684 -198.0458 0 Loop time of 6.77485 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.045000246 -198.045799889 -198.045799889 Force two-norm initial, final = 0.411666 1.7264e-05 Force max component initial, final = 0.285478 1.48927e-05 Final line search alpha, max atom move = 1 1.48927e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9822 | 5.9822 | 5.9822 | 0.0 | 88.30 Neigh | 0.24703 | 0.24703 | 0.24703 | 0.0 | 3.65 Comm | 0.13726 | 0.13726 | 0.13726 | 0.0 | 2.03 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Other | | 0.4074 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 678997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678997 -198.00683 -198.00683 26.296953 -53.125848 34.545823 97.470883 -198.00683 0 679000 -198.00693 -198.00693 0.6575708 8.127368 -36.286964 30.132308 -198.00693 0 679100 -198.00763 -198.00763 0.1140209 -0.74034107 -0.00031531513 1.0827191 -198.00763 0 679200 -198.00763 -198.00763 -0.043552503 -0.084226102 -0.22256449 0.17613308 -198.00763 0 679300 -198.00763 -198.00763 -0.046236636 -0.0066204453 -0.045124102 -0.086965362 -198.00763 0 679400 -198.00763 -198.00763 0.046971997 0.05755792 0.067045143 0.016312929 -198.00763 0 679500 -198.00763 -198.00763 0.012406885 0.056065161 -0.059676804 0.040832299 -198.00763 0 679600 -198.00763 -198.00763 -0.011698283 -0.019351131 0.0099079629 -0.025651682 -198.00763 0 679700 -198.00763 -198.00763 -0.014108089 -0.0066706224 0.0071548716 -0.042808517 -198.00763 0 679750 -198.00763 -198.00763 0.00087992087 0.0024000132 0.00053609351 -0.00029634406 -198.00763 0 Loop time of 12.7421 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.006831153 -198.007632663 -198.007632663 Force two-norm initial, final = 0.378249 8.19634e-06 Force max component initial, final = 0.312859 7.7065e-06 Final line search alpha, max atom move = 1 7.7065e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 88.71 Neigh | 0.42622 | 0.42622 | 0.42622 | 0.0 | 3.34 Comm | 0.27846 | 0.27846 | 0.27846 | 0.0 | 2.19 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.01 Other | | 0.7316 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 679750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679750 -197.97382 -197.97382 27.17229 -44.71199 34.569643 91.659218 -197.97382 0 679800 -197.97444 -197.97444 1.1651816 0.94124969 0.016557766 2.5377373 -197.97444 0 679900 -197.97447 -197.97447 -1.5990909 -2.1395532 0.069558169 -2.7272776 -197.97447 0 680000 -197.97447 -197.97447 0.088821689 -0.16318373 0.076037406 0.35361139 -197.97447 0 680100 -197.97447 -197.97447 0.035381905 0.048634256 0.10088064 -0.043369178 -197.97447 0 680200 -197.97447 -197.97447 0.11855285 -0.060584009 0.014944145 0.40129843 -197.97447 0 680300 -197.97447 -197.97447 0.036338636 0.036134771 0.098447939 -0.025566801 -197.97447 0 680400 -197.97447 -197.97447 0.016260556 -0.023978722 0.029117374 0.043643016 -197.97447 0 680500 -197.97447 -197.97447 0.0001094579 0.0010619367 -0.0011177164 0.0003841534 -197.97447 0 680539 -197.97447 -197.97447 -9.3638202e-05 8.5699219e-05 -0.00012650981 -0.00024010401 -197.97447 0 Loop time of 13.4922 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 = -197.97381709 -197.974470384 -197.974470384 Force two-norm initial, final = 0.349953 1.07285e-06 Force max component initial, final = 0.294256 7.70768e-07 Final line search alpha, max atom move = 1 7.70768e-07 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.016 | 12.016 | 12.016 | 0.0 | 89.06 Neigh | 0.66171 | 0.66171 | 0.66171 | 0.0 | 4.90 Comm | 0.23493 | 0.23493 | 0.23493 | 0.0 | 1.74 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.01 Other | | 0.578 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 Neighbor list builds = 133 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 : 680539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680539 -197.94838 -197.94838 23.698385 -44.330844 26.81657 88.60943 -197.94838 0 680600 -197.94882 -197.94882 -1.8182409 -3.4627678 3.2960516 -5.2880065 -197.94882 0 680700 -197.94886 -197.94886 -0.27083354 -0.20925399 -0.30978648 -0.29346014 -197.94886 0 680800 -197.94886 -197.94886 -0.34792331 -0.35739967 -0.25197407 -0.43439618 -197.94886 0 680900 -197.94886 -197.94886 0.010506829 0.022115832 0.0040805185 0.0053241365 -197.94886 0 681000 -197.94886 -197.94886 0.023874857 0.019202399 0.016630857 0.035791315 -197.94886 0 681100 -197.94886 -197.94886 0.00078741836 0.0032991787 -0.00082721397 -0.00010970966 -197.94886 0 681200 -197.94886 -197.94886 0.00029044507 0.00063087078 0.00044906645 -0.00020860201 -197.94886 0 681300 -197.94886 -197.94886 6.2674778e-09 8.2116453e-08 -5.4913599e-07 4.8582197e-07 -197.94886 0 681400 -197.94886 -197.94886 -1.5782798e-08 -8.5640386e-09 -1.7292708e-08 -2.1491649e-08 -197.94886 0 681456 -197.94886 -197.94886 -2.5805476e-08 -2.4181299e-08 -6.5132158e-09 -4.6721913e-08 -197.94886 0 Loop time of 15.5154 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.948383654 -197.948861334 -197.948861334 Force two-norm initial, final = 0.332382 1.80036e-10 Force max component initial, final = 0.284516 1.50008e-10 Final line search alpha, max atom move = 1 1.50008e-10 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.645 | 13.645 | 13.645 | 0.0 | 87.95 Neigh | 0.66733 | 0.66733 | 0.66733 | 0.0 | 4.30 Comm | 0.28547 | 0.28547 | 0.28547 | 0.0 | 1.84 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.01 Other | | 0.9154 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681456 -197.93283 -197.93283 6.757483 -30.736743 11.171013 39.838179 -197.93283 0 681500 -197.93296 -197.93296 -1.3482137 -2.7648286 -0.0017545577 -1.2780581 -197.93296 0 681600 -197.93297 -197.93297 -0.84743951 -1.1751839 -0.17660414 -1.1905305 -197.93297 0 681700 -197.93297 -197.93297 -0.0037857061 -0.070510143 0.10356533 -0.04441231 -197.93297 0 681800 -197.93297 -197.93297 0.066784951 0.04971135 0.18052352 -0.029880018 -197.93297 0 681900 -197.93297 -197.93297 8.393571e-05 -0.0011347969 0.0021062101 -0.00071960606 -197.93297 0 681988 -197.93297 -197.93297 3.6772125e-05 -0.00065428413 -0.00013338305 0.00089798355 -197.93297 0 Loop time of 8.94638 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.932826126 -197.932969904 -197.932969904 Force two-norm initial, final = 0.167667 3.60754e-06 Force max component initial, final = 0.127936 2.88362e-06 Final line search alpha, max atom move = 1 2.88362e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1015 | 8.1015 | 8.1015 | 0.0 | 90.56 Neigh | 0.15063 | 0.15063 | 0.15063 | 0.0 | 1.68 Comm | 0.09022 | 0.09022 | 0.09022 | 0.0 | 1.01 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.01 Other | | 0.6028 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 681988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681988 -197.92718 -197.92718 14.030515 -3.9324384 6.9084513 39.115533 -197.92718 0 682000 -197.92723 -197.92723 0.54632995 4.8568787 -3.7758523 0.55796346 -197.92723 0 682100 -197.92726 -197.92726 1.2357766 3.550092 0.40831197 -0.25107418 -197.92726 0 682200 -197.92726 -197.92726 -0.029142716 0.34258666 0.036297698 -0.46631251 -197.92726 0 682300 -197.92727 -197.92727 0.0027136128 -0.01228059 0.87353901 -0.85311758 -197.92727 0 682400 -197.92727 -197.92727 -0.028282587 -0.23059674 0.093484779 0.052264201 -197.92727 0 682500 -197.92727 -197.92727 -0.10459741 -0.05748755 -0.17356848 -0.082736194 -197.92727 0 682600 -197.92727 -197.92727 -0.0093477171 0.019629294 0.010173207 -0.057845653 -197.92727 0 682700 -197.92727 -197.92727 -0.0034178222 -0.020320237 -0.024290027 0.034356798 -197.92727 0 682800 -197.92727 -197.92727 -9.4407291e-07 0.00051421729 -0.002150291 0.0016332415 -197.92727 0 682844 -197.92727 -197.92727 -2.7062086e-06 -7.080658e-06 7.7214153e-06 -8.7593833e-06 -197.92727 0 Loop time of 14.4889 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927175638 -197.92726776 -197.92726776 Force two-norm initial, final = 0.129116 2.50632e-07 Force max component initial, final = 0.125622 6.40882e-08 Final line search alpha, max atom move = 1 6.40882e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 88.65 Neigh | 0.51155 | 0.51155 | 0.51155 | 0.0 | 3.53 Comm | 0.26517 | 0.26517 | 0.26517 | 0.0 | 1.83 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.14 Modify | 0.042511 | 0.042511 | 0.042511 | 0.0 | 0.29 Other | | 0.8052 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682844 -197.93052 -197.93052 -1.7491693 2.914027 -2.4144959 -5.7470389 -197.93052 0 682900 -197.93053 -197.93053 0.1514985 0.27458143 -0.12804945 0.30796353 -197.93053 0 683000 -197.93053 -197.93053 0.024465634 0.068704577 0.049338177 -0.044645852 -197.93053 0 683100 -197.93053 -197.93053 0.02216206 -0.056329861 -0.046220181 0.16903622 -197.93053 0 683200 -197.93053 -197.93053 0.038145431 0.0072329155 -0.033741902 0.14094528 -197.93053 0 683300 -197.93053 -197.93053 1.3009128e-05 -9.51534e-05 1.7416658e-05 0.00011676413 -197.93053 0 683400 -197.93053 -197.93053 0.00023834728 0.00032452199 0.00017793704 0.00021258282 -197.93053 0 683469 -197.93053 -197.93053 -3.3581768e-07 1.4680442e-06 -3.6719362e-06 1.196439e-06 -197.93053 0 Loop time of 10.1953 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.930520002 -197.930526451 -197.930526451 Force two-norm initial, final = 0.0228365 1.3296e-08 Force max component initial, final = 0.0184586 1.17936e-08 Final line search alpha, max atom move = 1 1.17936e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3581 | 9.3581 | 9.3581 | 0.0 | 91.79 Neigh | 0.023718 | 0.023718 | 0.023718 | 0.0 | 0.23 Comm | 0.21811 | 0.21811 | 0.21811 | 0.0 | 2.14 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.01 Other | | 0.5939 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 683469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683469 -197.94276 -197.94276 0.5240384 18.383072 -9.7033003 -7.1076564 -197.94276 0 683500 -197.94281 -197.94281 0.80735696 2.3270534 -1.6694051 1.7644226 -197.94281 0 683600 -197.94281 -197.94281 0.68483571 0.81814645 0.57229405 0.66406662 -197.94281 0 683700 -197.94281 -197.94281 -0.24692039 -0.2956533 -0.20756796 -0.23753992 -197.94281 0 683800 -197.94281 -197.94281 0.26480202 0.25491967 0.38472431 0.15476209 -197.94281 0 683900 -197.94281 -197.94281 -0.014166643 -1.6388024e-05 -0.0123867 -0.030096842 -197.94281 0 684000 -197.94281 -197.94281 -0.0051997547 -0.019375531 -0.01121252 0.014988787 -197.94281 0 684100 -197.94281 -197.94281 0.025349876 0.015029406 0.019625977 0.041394243 -197.94281 0 684200 -197.94281 -197.94281 -0.0016821515 -0.0067842225 0.0035448739 -0.0018071059 -197.94281 0 684300 -197.94281 -197.94281 -4.7809919e-06 -4.0178618e-05 3.5054785e-05 -9.2191431e-06 -197.94281 0 684400 -197.94281 -197.94281 1.541006e-08 1.0610821e-08 1.9782483e-08 1.5836876e-08 -197.94281 0 684500 -197.94281 -197.94281 2.0983761e-10 -7.7634183e-11 -3.5723695e-10 1.064384e-09 -197.94281 0 684559 -197.94281 -197.94281 4.4602515e-11 -2.0972511e-10 2.5450491e-10 8.9027739e-11 -197.94281 0 Loop time of 17.8584 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.942757968 -197.942810499 -197.942810499 Force two-norm initial, final = 0.0728938 2.21153e-12 Force max component initial, final = 0.0590429 8.17461e-13 Final line search alpha, max atom move = 1 8.17461e-13 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.177 | 16.177 | 16.177 | 0.0 | 90.59 Neigh | 0.090528 | 0.090528 | 0.090528 | 0.0 | 0.51 Comm | 0.51112 | 0.51112 | 0.51112 | 0.0 | 2.86 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 0.01 Other | | 1.077 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 684559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684559 -197.96448 -197.96448 -12.949712 35.610792 -19.966709 -54.49322 -197.96448 0 684600 -197.96471 -197.96471 0.89917437 -0.26092049 1.018815 1.9396286 -197.96471 0 684700 -197.96473 -197.96473 -0.73772995 -1.591454 0.3800559 -1.0017917 -197.96473 0 684800 -197.96473 -197.96473 0.37983053 0.20572114 0.59282948 0.34094098 -197.96473 0 684900 -197.96473 -197.96473 0.018892042 -0.19727328 0.47132183 -0.21737242 -197.96473 0 685000 -197.96473 -197.96473 0.028922637 0.065585177 -0.0014863141 0.022669049 -197.96473 0 685100 -197.96473 -197.96473 -0.0006163635 -0.012060349 0.018557706 -0.008346448 -197.96473 0 685200 -197.96473 -197.96473 0.0023029714 -0.0019378788 0.0082729119 0.000573881 -197.96473 0 685300 -197.96473 -197.96473 -3.3116611e-05 0.00078148909 -0.00059638534 -0.00028445359 -197.96473 0 685400 -197.96473 -197.96473 -9.7665081e-08 2.4432281e-06 1.0186496e-07 -2.8380883e-06 -197.96473 0 685473 -197.96473 -197.96473 2.2773926e-08 -1.7877037e-07 2.1186304e-07 3.5229106e-08 -197.96473 0 Loop time of 15.2097 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964477004 -197.964732543 -197.964732543 Force two-norm initial, final = 0.22126 9.47531e-10 Force max component initial, final = 0.175021 6.80457e-10 Final line search alpha, max atom move = 1 6.80457e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.961 | 13.961 | 13.961 | 0.0 | 91.79 Neigh | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.41 Comm | 0.36991 | 0.36991 | 0.36991 | 0.0 | 2.43 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0019152 | 0.0019152 | 0.0019152 | 0.0 | 0.01 Other | | 0.6628 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 685473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685473 -197.99408 -197.99408 -10.300895 46.211534 -25.341799 -51.772421 -197.99408 0 685500 -197.99442 -197.99442 0.64685695 3.9260944 -1.8845055 -0.10101804 -197.99442 0 685600 -197.99448 -197.99448 0.27867314 0.1220003 -0.054563793 0.76858292 -197.99448 0 685700 -197.99448 -197.99448 1.5525668 0.66978202 2.512364 1.4755544 -197.99448 0 685800 -197.99449 -197.99449 0.07854402 0.021271901 0.14711763 0.067242531 -197.99449 0 685900 -197.99449 -197.99449 -0.042966457 -0.086222261 0.071988356 -0.11466547 -197.99449 0 686000 -197.99449 -197.99449 -0.0082470566 -0.0085807109 -0.0066699871 -0.0094904717 -197.99449 0 686033 -197.99449 -197.99449 0.0012610618 0.0053278926 -0.016525258 0.014980551 -197.99449 0 Loop time of 9.66342 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 = -197.994076698 -197.994485961 -197.994485961 Force two-norm initial, final = 0.241382 7.95062e-05 Force max component initial, final = 0.166268 5.30706e-05 Final line search alpha, max atom move = 1 5.30706e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3481 | 8.3481 | 8.3481 | 0.0 | 86.39 Neigh | 0.50406 | 0.50406 | 0.50406 | 0.0 | 5.22 Comm | 0.2055 | 0.2055 | 0.2055 | 0.0 | 2.13 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.6044 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 686033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686033 -198.0299 -198.0299 -19.042291 59.773109 -28.374755 -88.525228 -198.0299 0 686100 -198.0305 -198.0305 -3.2627888 -7.1250616 -2.9560684 0.29276363 -198.0305 0 686200 -198.03055 -198.03055 -0.28955639 -1.232655 -2.0968413 2.4608271 -198.03055 0 686300 -198.03056 -198.03056 -1.5371353 -1.2439696 -1.3931196 -1.9743166 -198.03056 0 686400 -198.03057 -198.03057 -0.20739858 -0.21807099 -0.20693141 -0.19719336 -198.03057 0 686500 -198.03057 -198.03057 0.16425028 0.38611692 0.46064354 -0.35400964 -198.03057 0 686600 -198.03057 -198.03057 -0.0077567945 0.065122438 0.045869616 -0.13426244 -198.03057 0 686700 -198.03057 -198.03057 -0.082062429 -0.00079035521 0.0072912564 -0.25268819 -198.03057 0 686800 -198.03057 -198.03057 -0.00062108236 -0.0083183293 0.0066107453 -0.00015566309 -198.03057 0 686839 -198.03057 -198.03057 -0.0068924273 -0.010796847 -0.0027049283 -0.0071755068 -198.03057 0 Loop time of 14.9166 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.02989809 -198.03057009 -198.03057009 Force two-norm initial, final = 0.35898 4.25446e-05 Force max component initial, final = 0.284268 3.46574e-05 Final line search alpha, max atom move = 1 3.46574e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 81.76 Neigh | 1.613 | 1.613 | 1.613 | 0.0 | 10.81 Comm | 0.45355 | 0.45355 | 0.45355 | 0.0 | 3.04 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.6522 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 340 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686839 -198.06913 -198.06913 -32.28803 51.518148 -36.526885 -111.85535 -198.06913 0 686900 -198.07003 -198.07003 -1.1619681 -3.3224305 1.6098291 -1.7733028 -198.07003 0 687000 -198.07007 -198.07007 -0.0023982895 -0.017232581 0.39719278 -0.38715507 -198.07007 0 687100 -198.07007 -198.07007 -0.061412185 0.028702633 -0.1268859 -0.086053292 -198.07007 0 687200 -198.07007 -198.07007 0.16569931 0.20022596 0.1532952 0.14357677 -198.07007 0 687300 -198.07007 -198.07007 -0.0021423905 -0.00016364413 0.0034699753 -0.0097335027 -198.07007 0 687400 -198.07007 -198.07007 -1.3664568e-06 2.3060457e-05 -3.4587159e-05 7.4273307e-06 -198.07007 0 687416 -198.07007 -198.07007 -5.3270609e-05 0.00015836133 -0.00035477344 3.6600284e-05 -198.07007 0 Loop time of 9.81505 on 1 procs for 577 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 = -198.069134618 -198.070073157 -198.070073157 Force two-norm initial, final = 0.417073 1.26505e-06 Force max component initial, final = 0.359137 1.139e-06 Final line search alpha, max atom move = 1 1.139e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8712 | 8.8712 | 8.8712 | 0.0 | 90.38 Neigh | 0.35099 | 0.35099 | 0.35099 | 0.0 | 3.58 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.51 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.4434 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 687416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687416 -198.10929 -198.10929 -17.37808 74.977426 -37.351456 -89.760209 -198.10929 0 687500 -198.11005 -198.11005 -4.9661811 -3.3573058 -6.512873 -5.0283644 -198.11005 0 687600 -198.11008 -198.11008 -1.1228591 2.5039629 0.60224183 -6.4747822 -198.11008 0 687700 -198.11008 -198.11008 -0.0088836533 -0.051441507 -0.12203876 0.14682931 -198.11008 0 687800 -198.11008 -198.11008 0.0026910056 -0.0080108755 0.053276003 -0.037192111 -198.11008 0 687895 -198.11008 -198.11008 -0.0034455995 -0.0015990921 -0.0036025761 -0.0051351302 -198.11008 0 Loop time of 8.9933 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.109285378 -198.110084872 -198.110084872 Force two-norm initial, final = 0.398679 2.56907e-05 Force max component initial, final = 0.288134 1.64863e-05 Final line search alpha, max atom move = 1 1.64863e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3694 | 7.3694 | 7.3694 | 0.0 | 81.94 Neigh | 1.0122 | 1.0122 | 1.0122 | 0.0 | 11.25 Comm | 0.21815 | 0.21815 | 0.21815 | 0.0 | 2.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.01 Other | | 0.3924 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 233 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687895 -198.1456 -198.1456 -15.426776 74.938825 -39.720522 -81.498631 -198.1456 0 687900 -198.14602 -198.14602 -33.507535 -13.674046 -69.224549 -17.624009 -198.14602 0 688000 -198.14628 -198.14628 2.1584939 1.4451402 3.1138863 1.9164552 -198.14628 0 688100 -198.14629 -198.14629 -0.10622001 -0.4147262 -0.36960701 0.46567318 -198.14629 0 688200 -198.14629 -198.14629 0.23439819 0.11224939 0.35707602 0.23386915 -198.14629 0 688300 -198.14629 -198.14629 -0.0035504575 0.00023439462 -0.0058481144 -0.0050376528 -198.14629 0 688400 -198.14629 -198.14629 -0.00011484066 -0.00057638711 0.0023973508 -0.0021654856 -198.14629 0 688411 -198.14629 -198.14629 0.0036117953 0.0041611307 0.0020078193 0.0046664357 -198.14629 0 Loop time of 9.06688 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145599675 -198.14628823 -198.14628823 Force two-norm initial, final = 0.381561 2.18135e-05 Force max component initial, final = 0.261583 1.49797e-05 Final line search alpha, max atom move = 1 1.49797e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.052 | 8.052 | 8.052 | 0.0 | 88.81 Neigh | 0.45091 | 0.45091 | 0.45091 | 0.0 | 4.97 Comm | 0.20974 | 0.20974 | 0.20974 | 0.0 | 2.31 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.23 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.01 Other | | 0.3326 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 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 : 688411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688411 -198.17425 -198.17425 -8.8224475 69.887604 -38.851893 -57.503054 -198.17425 0 688500 -198.17469 -198.17469 2.1473502 5.0669647 2.0393623 -0.66427645 -198.17469 0 688600 -198.1747 -198.1747 0.24534707 0.26381566 0.27110351 0.20112205 -198.1747 0 688700 -198.1747 -198.1747 0.30077163 0.27911847 0.34891668 0.27427975 -198.1747 0 688800 -198.1747 -198.1747 0.0090190023 -0.017002331 0.0072908985 0.036768439 -198.1747 0 688824 -198.1747 -198.1747 -0.0053467032 -0.0034798587 -0.013677066 0.0011168147 -198.1747 0 Loop time of 7.14646 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174249764 -198.174704823 -198.174704823 Force two-norm initial, final = 0.319205 5.16607e-05 Force max component initial, final = 0.224293 4.38998e-05 Final line search alpha, max atom move = 1 4.38998e-05 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1734 | 6.1734 | 6.1734 | 0.0 | 86.38 Neigh | 0.33604 | 0.33604 | 0.33604 | 0.0 | 4.70 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 3.33 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.01 Other | | 0.3982 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 688824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688824 -198.19141 -198.19141 2.264662 59.83332 -34.661434 -18.3779 -198.19141 0 688900 -198.19157 -198.19157 -3.7433138 -4.3713231 -2.1053157 -4.7533025 -198.19157 0 689000 -198.19158 -198.19158 0.10301826 0.10575625 0.035655077 0.16764345 -198.19158 0 689100 -198.19158 -198.19158 0.0051174974 0.048625764 0.061250647 -0.094523919 -198.19158 0 689200 -198.19158 -198.19158 -0.038866435 -0.041087605 -0.022748972 -0.052762728 -198.19158 0 689300 -198.19158 -198.19158 -0.0059126673 0.036308297 -0.071049806 0.017003507 -198.19158 0 689400 -198.19158 -198.19158 0.000811568 0.0004204971 0.0014836215 0.00053058539 -198.19158 0 689500 -198.19158 -198.19158 -0.0022777604 -0.0020376273 -0.0023434414 -0.0024522126 -198.19158 0 689600 -198.19158 -198.19158 9.2593669e-07 -1.1536421e-06 2.9829047e-06 9.4854742e-07 -198.19158 0 689693 -198.19158 -198.19158 9.8832185e-10 -2.8925298e-10 -3.257873e-09 6.5120916e-09 -198.19158 0 Loop time of 14.4773 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191406905 -198.191579328 -198.191579328 Force two-norm initial, final = 0.231175 3.92041e-11 Force max component initial, final = 0.19201 2.08994e-11 Final line search alpha, max atom move = 1 2.08994e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 91.66 Neigh | 0.1446 | 0.1446 | 0.1446 | 0.0 | 1.00 Comm | 0.20089 | 0.20089 | 0.20089 | 0.0 | 1.39 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.017988 | 0.017988 | 0.017988 | 0.0 | 0.12 Other | | 0.8439 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689693 -198.19423 -198.19423 -9.8400425 48.155665 -36.683581 -40.992212 -198.19423 0 689700 -198.19429 -198.19429 4.3071672 8.3107813 6.1756677 -1.5649475 -198.19429 0 689800 -198.19435 -198.19435 -0.57115639 1.5503995 0.52008594 -3.7839546 -198.19435 0 689900 -198.19435 -198.19435 -2.2646443 -2.2442864 -2.4887167 -2.0609297 -198.19435 0 690000 -198.19436 -198.19436 0.52765935 -0.24346579 -0.29680351 2.1232474 -198.19436 0 690100 -198.19436 -198.19436 0.24891996 0.47095473 -0.026480009 0.30228516 -198.19436 0 690200 -198.19436 -198.19436 0.05078306 -0.0062734997 -0.038099086 0.19672177 -198.19436 0 690300 -198.19436 -198.19436 0.011427058 0.019050587 0.0068990617 0.0083315254 -198.19436 0 690400 -198.19436 -198.19436 -1.476808e-05 0.00014572682 0.00017151783 -0.00036154888 -198.19436 0 690500 -198.19436 -198.19436 2.1821045e-09 1.0961941e-08 2.0058506e-08 -2.4474134e-08 -198.19436 0 690555 -198.19436 -198.19436 6.3856369e-09 1.0478399e-08 9.3873012e-09 -7.0878919e-10 -198.19436 0 Loop time of 14.7223 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194228152 -198.194359067 -198.194359067 Force two-norm initial, final = 0.23482 5.13814e-11 Force max component initial, final = 0.154537 3.36157e-11 Final line search alpha, max atom move = 1 3.36157e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 88.28 Neigh | 0.54115 | 0.54115 | 0.54115 | 0.0 | 3.68 Comm | 0.36768 | 0.36768 | 0.36768 | 0.0 | 2.50 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.8146 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23312 ave 23312 max 23312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23312 Ave neighs/atom = 200.966 Neighbor list builds = 117 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 : 690555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690555 -198.18109 -198.18109 -0.18127586 19.278346 -46.933647 27.111474 -198.18109 0 690600 -198.18119 -198.18119 -0.35007272 2.2626436 3.2313079 -6.5441697 -198.18119 0 690700 -198.1812 -198.1812 -0.0428192 -0.12032046 -0.16962956 0.16149242 -198.1812 0 690800 -198.1812 -198.1812 -0.019747657 0.18232898 -0.060071826 -0.18150012 -198.1812 0 690900 -198.1812 -198.1812 0.0020123447 -0.070262165 -0.15483835 0.23113755 -198.1812 0 691000 -198.1812 -198.1812 -0.05979731 -0.020016692 -0.00037777045 -0.15899747 -198.1812 0 691100 -198.1812 -198.1812 0.0044758251 -0.0041365676 0.038136609 -0.020572566 -198.1812 0 691200 -198.1812 -198.1812 0.00036473446 -0.0034096297 -0.00081978217 0.0053236152 -198.1812 0 691300 -198.1812 -198.1812 7.2198804e-05 -0.0008371357 -0.0010394321 0.0020931642 -198.1812 0 691400 -198.1812 -198.1812 -2.2670615e-07 -1.174236e-07 -2.4473125e-07 -3.1796359e-07 -198.1812 0 691418 -198.1812 -198.1812 3.4904894e-07 3.7198834e-07 3.6434445e-07 3.1081402e-07 -198.1812 0 Loop time of 14.3783 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181092721 -198.18119961 -198.18119961 Force two-norm initial, final = 0.185704 1.9948e-09 Force max component initial, final = 0.150604 1.19357e-09 Final line search alpha, max atom move = 1 1.19357e-09 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.04 | 13.04 | 13.04 | 0.0 | 90.69 Neigh | 0.28408 | 0.28408 | 0.28408 | 0.0 | 1.98 Comm | 0.24152 | 0.24152 | 0.24152 | 0.0 | 1.68 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.01 Other | | 0.8106 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 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 : 691418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691418 -198.15137 -198.15137 0.81517743 -3.4674146 -32.222092 38.135039 -198.15137 0 691500 -198.15172 -198.15172 0.26633447 -0.24694652 -0.024432384 1.0703823 -198.15172 0 691600 -198.15173 -198.15173 -0.19482113 0.17553585 -2.4566686 1.6966694 -198.15173 0 691700 -198.15173 -198.15173 -0.059127716 0.0037880803 -0.044458123 -0.1367131 -198.15173 0 691800 -198.15173 -198.15173 0.01781335 0.0095657746 0.0029415434 0.040932733 -198.15173 0 691900 -198.15173 -198.15173 -0.036565571 -0.08737697 -0.07232009 0.050000347 -198.15173 0 692000 -198.15173 -198.15173 0.0026164875 -0.00084331822 -0.0022083432 0.010901124 -198.15173 0 692100 -198.15173 -198.15173 -0.012475568 -0.022920926 -0.020028415 0.0055226372 -198.15173 0 692200 -198.15173 -198.15173 0.0018728805 -0.0070578442 0.0042717927 0.008404693 -198.15173 0 692300 -198.15173 -198.15173 5.342779e-06 5.4027915e-06 5.9568275e-06 4.6687181e-06 -198.15173 0 692400 -198.15173 -198.15173 1.4994362e-08 2.9903809e-07 -3.2816651e-07 7.4111502e-08 -198.15173 0 692500 -198.15173 -198.15173 -2.3781634e-08 -2.067381e-08 -2.10397e-08 -2.9631392e-08 -198.15173 0 692598 -198.15173 -198.15173 -7.0780146e-10 -8.6221357e-10 -2.6081127e-10 -1.0003796e-09 -198.15173 0 Loop time of 19.6626 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.151365376 -198.151732469 -198.151732469 Force two-norm initial, final = 0.166919 6.00077e-12 Force max component initial, final = 0.122372 3.2098e-12 Final line search alpha, max atom move = 1 3.2098e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.905 | 17.905 | 17.905 | 0.0 | 91.06 Neigh | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.34 Comm | 0.39626 | 0.39626 | 0.39626 | 0.0 | 2.02 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.01 Other | | 1.095 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23476 ave 23476 max 23476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23476 Ave neighs/atom = 202.379 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 : 692598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692598 -198.10616 -198.10616 25.819286 -12.383263 -18.513608 108.35473 -198.10616 0 692600 -198.10623 -198.10623 7.5280656 13.119829 13.999571 -4.5352032 -198.10623 0 692700 -198.10739 -198.10739 0.61473593 1.7531298 0.67716696 -0.58608901 -198.10739 0 692800 -198.10742 -198.10742 -0.53644296 -0.56342954 -0.64999675 -0.39590259 -198.10742 0 692900 -198.10742 -198.10742 0.19271339 0.32152819 0.35052265 -0.093910667 -198.10742 0 693000 -198.10742 -198.10742 0.032014429 0.065173259 0.11440778 -0.083537754 -198.10742 0 693100 -198.10742 -198.10742 -0.19935862 -0.13296576 -0.082411408 -0.38269869 -198.10742 0 693200 -198.10742 -198.10742 0.11656869 0.17594781 0.1489339 0.024824361 -198.10742 0 693300 -198.10742 -198.10742 -0.022476933 -0.021504367 -0.024554073 -0.02137236 -198.10742 0 693400 -198.10742 -198.10742 0.012245569 -0.019654089 -0.0037745075 0.060165304 -198.10742 0 693500 -198.10742 -198.10742 0.0013239193 0.0092680117 -0.0059076168 0.00061136308 -198.10742 0 693555 -198.10742 -198.10742 -0.0015150373 -0.0015294123 -0.0018551095 -0.0011605902 -198.10742 0 Loop time of 16.5161 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 = -198.106162076 -198.107420229 -198.107420229 Force two-norm initial, final = 0.36214 1.05753e-05 Force max component initial, final = 0.347705 5.95466e-06 Final line search alpha, max atom move = 1 5.95466e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 87.79 Neigh | 0.90717 | 0.90717 | 0.90717 | 0.0 | 5.49 Comm | 0.26666 | 0.26666 | 0.26666 | 0.0 | 1.61 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 0.8411 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693555 -198.04998 -198.04998 31.100819 -31.281572 -12.294485 136.87851 -198.04998 0 693600 -198.05145 -198.05145 -1.9580093 -7.2738398 -4.6343937 6.0342055 -198.05145 0 693700 -198.05158 -198.05158 -0.14700602 -1.2940762 3.2971297 -2.4440716 -198.05158 0 693800 -198.05161 -198.05161 -0.45942275 -0.60210475 -0.79499181 0.018828319 -198.05161 0 693900 -198.05161 -198.05161 -0.096486327 -0.13057635 -0.20624076 0.047358131 -198.05161 0 694000 -198.05161 -198.05161 0.044902389 0.064265103 0.031536471 0.038905593 -198.05161 0 694100 -198.05161 -198.05161 -2.5050624e-05 -0.00052078984 0.00091834419 -0.00047270623 -198.05161 0 694200 -198.05161 -198.05161 -0.00010601825 0.00014813449 -0.00053969514 7.3505896e-05 -198.05161 0 694261 -198.05161 -198.05161 -1.5930164e-08 1.5786633e-07 -8.0977962e-08 -1.2467886e-07 -198.05161 0 Loop time of 12.5786 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.049977943 -198.051612321 -198.051612321 Force two-norm initial, final = 0.46128 3.37355e-08 Force max component initial, final = 0.439357 6.82305e-09 Final line search alpha, max atom move = 0.5 3.41153e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 82.69 Neigh | 1.0513 | 1.0513 | 1.0513 | 0.0 | 8.36 Comm | 0.18342 | 0.18342 | 0.18342 | 0.0 | 1.46 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.9412 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 214 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694261 -197.98597 -197.98597 28.85934 -54.471121 -9.9677351 151.01687 -197.98597 0 694300 -197.9878 -197.9878 -10.432712 -7.6648603 -13.471335 -10.161941 -197.9878 0 694400 -197.98795 -197.98795 3.4769259 4.3210862 5.6564091 0.4532824 -197.98795 0 694500 -197.98797 -197.98797 -2.6314288 -3.2831632 -2.9737112 -1.6374121 -197.98797 0 694600 -197.98798 -197.98798 -0.62812596 -0.67233684 -0.73023936 -0.48180168 -197.98798 0 694700 -197.98798 -197.98798 0.00030164395 -0.0059030967 0.0033287733 0.0034792552 -197.98798 0 694800 -197.98798 -197.98798 -0.00035467169 0.00011631651 0.00073619342 -0.001916525 -197.98798 0 694900 -197.98798 -197.98798 -0.00028798812 -0.0032317988 0.0014838072 0.0008840273 -197.98798 0 694918 -197.98798 -197.98798 -2.7418801e-05 -2.5861289e-05 -7.6184642e-06 -4.8776651e-05 -197.98798 0 Loop time of 12.481 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.985968082 -197.987984982 -197.987984982 Force two-norm initial, final = 0.526357 5.39744e-07 Force max component initial, final = 0.484836 1.56563e-07 Final line search alpha, max atom move = 1 1.56563e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5918 | 9.5918 | 9.5918 | 0.0 | 76.85 Neigh | 1.7828 | 1.7828 | 1.7828 | 0.0 | 14.28 Comm | 0.28095 | 0.28095 | 0.28095 | 0.0 | 2.25 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.8239 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 380 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694918 -197.91806 -197.91806 34.157566 -57.533187 -3.26856 163.27444 -197.91806 0 695000 -197.92028 -197.92028 3.4264513 -2.3034567 -4.5016034 17.084414 -197.92028 0 695100 -197.92034 -197.92034 -1.4304406 -5.0503891 -2.2214947 2.9805621 -197.92034 0 695200 -197.92034 -197.92034 0.022277488 0.25447529 -0.11444433 -0.073198486 -197.92034 0 695300 -197.92034 -197.92034 -0.034552671 -0.035469771 -0.027410548 -0.040777695 -197.92034 0 695400 -197.92034 -197.92034 0.0081743017 0.0081287874 0.01394619 0.0024479277 -197.92034 0 695500 -197.92034 -197.92034 0.0030531407 -0.0026181573 -0.00069275449 0.012470334 -197.92034 0 695600 -197.92034 -197.92034 0.00061417678 -0.0068629544 -0.00095479754 0.0096602823 -197.92034 0 695700 -197.92034 -197.92034 0.00070162962 -0.00097049376 -0.0028903389 0.0059657215 -197.92034 0 695721 -197.92034 -197.92034 -4.3321646e-07 1.4071119e-05 9.7593135e-06 -2.5130082e-05 -197.92034 0 Loop time of 14.0327 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91806496 -197.920339227 -197.920339227 Force two-norm initial, final = 0.566538 9.93307e-08 Force max component initial, final = 0.524292 8.06802e-08 Final line search alpha, max atom move = 1 8.06802e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 85.62 Neigh | 0.91436 | 0.91436 | 0.91436 | 0.0 | 6.52 Comm | 0.24768 | 0.24768 | 0.24768 | 0.0 | 1.76 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.16 Other | | 0.8336 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 188 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695721 -197.89691 -197.89691 13.240195 4.6680417 -22.585105 57.637648 -197.89691 0 695800 -197.89718 -197.89718 -0.19277798 0.29141442 -0.088437653 -0.7813107 -197.89718 0 695900 -197.89719 -197.89719 -0.077391238 -0.069863866 -0.060828004 -0.10148185 -197.89719 0 696000 -197.89719 -197.89719 0.10309175 0.13398726 0.11965061 0.055637387 -197.89719 0 696100 -197.89719 -197.89719 0.0020144838 0.00015680117 0.0055591601 0.00032749013 -197.89719 0 696113 -197.89719 -197.89719 -0.0059237939 -0.0071464753 -0.0069855171 -0.0036393893 -197.89719 0 Loop time of 6.68479 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.896907961 -197.897191033 -197.897191033 Force two-norm initial, final = 0.203007 4.37309e-05 Force max component initial, final = 0.185124 2.29551e-05 Final line search alpha, max atom move = 1 2.29551e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7687 | 5.7687 | 5.7687 | 0.0 | 86.30 Neigh | 0.34577 | 0.34577 | 0.34577 | 0.0 | 5.17 Comm | 0.19953 | 0.19953 | 0.19953 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.3698 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 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 : 696113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696113 -197.82491 -197.82491 47.51784 -54.689766 -2.2737499 199.51704 -197.82491 0 696200 -197.82747 -197.82747 10.863413 20.423765 6.500358 5.6661163 -197.82747 0 696300 -197.82769 -197.82769 3.8293274 4.2053012 7.2053056 0.07737533 -197.82769 0 696400 -197.82769 -197.82769 0.16995325 0.2010924 0.1524434 0.15632397 -197.82769 0 696500 -197.82769 -197.82769 0.16965627 0.13706635 0.23106213 0.14084034 -197.82769 0 696600 -197.82769 -197.82769 0.0060930672 0.0066443277 0.0071059902 0.0045288836 -197.82769 0 696700 -197.82769 -197.82769 -0.00012236482 -0.0018540984 0.0020888848 -0.00060188078 -197.82769 0 696800 -197.82769 -197.82769 -3.9391174e-05 -7.6934712e-05 8.8468491e-06 -5.0085658e-05 -197.82769 0 696875 -197.82769 -197.82769 2.6735935e-09 5.602405e-09 -9.8753298e-09 1.2293705e-08 -197.82769 0 Loop time of 13.6779 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.824912819 -197.827694387 -197.827694387 Force two-norm initial, final = 0.674552 6.02934e-10 Force max component initial, final = 0.640881 1.57122e-10 Final line search alpha, max atom move = 1 1.57122e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.525 | 11.525 | 11.525 | 0.0 | 84.26 Neigh | 1.1148 | 1.1148 | 1.1148 | 0.0 | 8.15 Comm | 0.3671 | 0.3671 | 0.3671 | 0.0 | 2.68 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.01 Other | | 0.6693 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 244 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696875 -197.7604 -197.7604 30.477224 -71.105512 -4.9788946 167.51608 -197.7604 0 696900 -197.76242 -197.76242 4.2829968 -4.0513518 15.681031 1.2193109 -197.76242 0 697000 -197.76267 -197.76267 -0.40342221 -0.2605843 -0.43330767 -0.51637465 -197.76267 0 697100 -197.7627 -197.7627 0.20942162 0.30504013 0.23891007 0.084314659 -197.7627 0 697200 -197.76271 -197.76271 -0.023142001 -0.078105773 0.63677555 -0.62809578 -197.76271 0 697300 -197.76271 -197.76271 -0.01393565 -0.010313629 -0.032921707 0.0014283868 -197.76271 0 697400 -197.76271 -197.76271 -0.019992137 -0.0015618924 -0.00051523952 -0.057899279 -197.76271 0 697500 -197.76271 -197.76271 -0.0087191901 -0.0091079166 -0.0029641932 -0.01408546 -197.76271 0 697591 -197.76271 -197.76271 7.5791843e-05 0.00075919857 0.0008049854 -0.0013368084 -197.76271 0 Loop time of 12.5481 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.760395014 -197.762705894 -197.762705894 Force two-norm initial, final = 0.59433 8.81241e-06 Force max component initial, final = 0.538264 4.29483e-06 Final line search alpha, max atom move = 1 4.29483e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.751 | 10.751 | 10.751 | 0.0 | 85.68 Neigh | 0.83047 | 0.83047 | 0.83047 | 0.0 | 6.62 Comm | 0.33566 | 0.33566 | 0.33566 | 0.0 | 2.68 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.01 Other | | 0.6291 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697591 -197.70362 -197.70362 14.723562 -81.463715 -9.5715666 135.20597 -197.70362 0 697600 -197.7048 -197.7048 0.62663573 48.663723 -4.2585649 -42.52525 -197.7048 0 697700 -197.70515 -197.70515 1.4626476 0.91215171 0.97009321 2.5056977 -197.70515 0 697800 -197.70517 -197.70517 0.39596536 0.3485375 0.17113777 0.66822082 -197.70517 0 697900 -197.70517 -197.70517 0.10294573 0.16557327 0.11581355 0.027450352 -197.70517 0 698000 -197.70517 -197.70517 -0.0043808261 0.034345015 -0.039547512 -0.0079399812 -197.70517 0 698100 -197.70518 -197.70518 -0.00041357834 -0.00021715802 -0.0013709193 0.00034734233 -197.70518 0 698200 -197.70518 -197.70518 4.6857528e-06 -3.5016951e-05 -0.00010177824 0.00015085245 -197.70518 0 698300 -197.70518 -197.70518 -2.0069257e-06 -1.5566417e-05 4.9470982e-05 -3.9925342e-05 -197.70518 0 698400 -197.70518 -197.70518 -1.5374513e-08 -9.8910037e-09 -1.6506168e-08 -1.9726367e-08 -197.70518 0 698500 -197.70518 -197.70518 -5.4127741e-09 1.374556e-08 -8.2985614e-09 -2.1685321e-08 -197.70518 0 698600 -197.70518 -197.70518 5.4101489e-11 6.169838e-10 6.2645441e-10 -1.0811337e-09 -197.70518 0 698652 -197.70518 -197.70518 -1.2031594e-09 -6.3742564e-10 -8.3711445e-10 -2.1349381e-09 -197.70518 0 Loop time of 18.2517 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.703618822 -197.705175011 -197.705175011 Force two-norm initial, final = 0.516464 7.73427e-12 Force max component initial, final = 0.434584 6.86091e-12 Final line search alpha, max atom move = 1 6.86091e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.91 | 15.91 | 15.91 | 0.0 | 87.17 Neigh | 0.96996 | 0.96996 | 0.96996 | 0.0 | 5.31 Comm | 0.32855 | 0.32855 | 0.32855 | 0.0 | 1.80 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.10 Other | | 1.024 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698652 -197.65525 -197.65525 19.769159 -62.13112 4.4862725 116.95232 -197.65525 0 698700 -197.65635 -197.65635 4.8292898 6.4368465 8.1056716 -0.054648732 -197.65635 0 698800 -197.65638 -197.65638 1.1970261 4.0007653 1.4895823 -1.8992691 -197.65638 0 698900 -197.65638 -197.65638 0.1435029 0.19892181 0.12903959 0.10254729 -197.65638 0 699000 -197.65638 -197.65638 -0.02114369 -0.00027430825 0.0085726336 -0.071729395 -197.65638 0 699100 -197.65638 -197.65638 0.0048966717 0.0021579012 -0.00075778916 0.013289903 -197.65638 0 699200 -197.65638 -197.65638 0.0043441576 0.0097547443 0.0082038562 -0.0049261277 -197.65638 0 699300 -197.65638 -197.65638 -0.014920374 0.001868638 -0.0076041154 -0.039025644 -197.65638 0 699400 -197.65638 -197.65638 6.9878151e-05 0.00021622883 6.5787317e-05 -7.2381689e-05 -197.65638 0 699500 -197.65638 -197.65638 6.4389941e-05 2.6778369e-05 -9.8984704e-06 0.00017628992 -197.65638 0 699501 -197.65638 -197.65638 -5.2612655e-05 -6.7429925e-05 -9.4717196e-05 4.3091579e-06 -197.65638 0 Loop time of 14.5713 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655250919 -197.656384241 -197.656384241 Force two-norm initial, final = 0.433204 3.76277e-07 Force max component initial, final = 0.375968 3.04509e-07 Final line search alpha, max atom move = 1 3.04509e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 88.31 Neigh | 0.65969 | 0.65969 | 0.65969 | 0.0 | 4.53 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 0.85 Output | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.11 Modify | 0.0017676 | 0.0017676 | 0.0017676 | 0.0 | 0.01 Other | | 0.9012 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699501 -197.61709 -197.61709 12.024617 -45.981156 -8.4754118 90.530417 -197.61709 0 699600 -197.61777 -197.61777 0.78793575 1.3119165 0.38251216 0.66937857 -197.61777 0 699700 -197.61778 -197.61778 -1.4421081 -2.4816864 -0.33867027 -1.5059676 -197.61778 0 699800 -197.61778 -197.61778 -0.031643098 -0.10290173 -0.076066802 0.084039234 -197.61778 0 699900 -197.61778 -197.61778 0.025660049 -0.17296513 0.18099978 0.068945493 -197.61778 0 700000 -197.61778 -197.61778 0.0077984047 0.0092543595 0.00051232107 0.013628533 -197.61778 0 700100 -197.61778 -197.61778 0.0024978523 -0.0026491715 0.0058995626 0.0042431657 -197.61778 0 700200 -197.61778 -197.61778 0.0010864596 0.00078484408 0.00065187643 0.0018226582 -197.61778 0 700274 -197.61778 -197.61778 8.0360181e-07 -2.0072801e-07 -3.4735404e-07 2.9588875e-06 -197.61778 0 Loop time of 12.9544 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.617088505 -197.617779979 -197.617779979 Force two-norm initial, final = 0.333357 2.84155e-08 Force max component initial, final = 0.291075 9.51267e-09 Final line search alpha, max atom move = 0.5 4.75634e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 91.25 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 2.48 Comm | 0.063402 | 0.063402 | 0.063402 | 0.0 | 0.49 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.017846 | 0.017846 | 0.017846 | 0.0 | 0.14 Other | | 0.7312 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700274 -197.59039 -197.59039 6.5329671 -33.794051 -8.1903233 61.583275 -197.59039 0 700300 -197.5907 -197.5907 -0.53903073 -0.94970139 -1.1745943 0.50720346 -197.5907 0 700400 -197.59073 -197.59073 -0.71207072 -1.1771824 -0.81977964 -0.13925015 -197.59073 0 700500 -197.59073 -197.59073 0.052755537 0.68396342 0.34895557 -0.87465237 -197.59073 0 700600 -197.59074 -197.59074 -0.1805352 -0.19018109 -0.20285698 -0.14856752 -197.59074 0 700700 -197.59074 -197.59074 -0.044893136 0.017817721 -0.046105922 -0.10639121 -197.59074 0 700800 -197.59074 -197.59074 -0.024546645 -0.025659635 -0.030077684 -0.017902618 -197.59074 0 700900 -197.59074 -197.59074 0.023380229 0.058142635 0.022760028 -0.010761975 -197.59074 0 701000 -197.59074 -197.59074 0.0033842026 0.0081001796 0.0029312349 -0.00087880664 -197.59074 0 701100 -197.59074 -197.59074 -0.000756141 -0.00070165105 -0.0040550291 0.0024882571 -197.59074 0 701200 -197.59074 -197.59074 -3.4791551e-05 7.2151225e-05 1.6391656e-05 -0.00019291753 -197.59074 0 701300 -197.59074 -197.59074 -2.6867164e-05 -1.3674845e-05 -2.9515176e-05 -3.7411473e-05 -197.59074 0 701400 -197.59074 -197.59074 -1.4778481e-07 1.1462817e-06 7.9826616e-08 -1.6694627e-06 -197.59074 0 701500 -197.59074 -197.59074 -1.1621282e-09 1.4691117e-08 -1.5028724e-08 -3.1487774e-09 -197.59074 0 701533 -197.59074 -197.59074 6.7224627e-09 7.9802868e-09 2.672814e-09 9.5142872e-09 -197.59074 0 Loop time of 20.6557 on 1 procs for 1259 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.59038831 -197.590735234 -197.590735234 Force two-norm initial, final = 0.231516 4.16499e-11 Force max component initial, final = 0.198032 3.05932e-11 Final line search alpha, max atom move = 1 3.05932e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.658 | 18.658 | 18.658 | 0.0 | 90.33 Neigh | 0.23037 | 0.23037 | 0.23037 | 0.0 | 1.12 Comm | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.55 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.11 Other | | 1.423 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 701533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701533 -197.57582 -197.57582 -2.3081964 -29.810248 -7.2845879 30.170247 -197.57582 0 701600 -197.5759 -197.5759 -0.55527919 -0.10452724 -0.87817279 -0.68313752 -197.5759 0 701700 -197.57591 -197.57591 -0.22377269 -0.23984055 -0.1251837 -0.30629382 -197.57591 0 701800 -197.57591 -197.57591 0.12577972 0.10596294 0.11222902 0.15914721 -197.57591 0 701900 -197.57591 -197.57591 0.012196099 0.044563504 -0.0025997754 -0.0053754319 -197.57591 0 701930 -197.57591 -197.57591 0.0080502475 0.0043433252 0.012788149 0.0070192681 -197.57591 0 Loop time of 6.50282 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.575816137 -197.575906956 -197.575906956 Force two-norm initial, final = 0.140324 5.70527e-05 Force max component initial, final = 0.0970278 4.11264e-05 Final line search alpha, max atom move = 0.5 2.05632e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8583 | 5.8583 | 5.8583 | 0.0 | 90.09 Neigh | 0.13395 | 0.13395 | 0.13395 | 0.0 | 2.06 Comm | 0.1393 | 0.1393 | 0.1393 | 0.0 | 2.14 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.01 Other | | 0.3704 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 701930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701930 -197.57372 -197.57372 15.786884 0.67619774 10.859511 35.824944 -197.57372 0 702000 -197.57376 -197.57376 0.52378934 0.56589564 -0.0039903746 1.0094628 -197.57376 0 702100 -197.57376 -197.57376 0.14683858 0.32452387 0.16295585 -0.046963978 -197.57376 0 702200 -197.57376 -197.57376 0.10709694 0.38234246 0.46032514 -0.52137678 -197.57376 0 702300 -197.57376 -197.57376 0.0083660743 -0.047649229 -0.048076869 0.12082432 -197.57376 0 702400 -197.57376 -197.57376 0.011407048 0.023649265 0.040002196 -0.029430317 -197.57376 0 702500 -197.57376 -197.57376 -0.012838013 -0.027798034 0.02564788 -0.036363885 -197.57376 0 702600 -197.57376 -197.57376 -0.0046463588 -0.016952758 0.00046817232 0.0025455089 -197.57376 0 702700 -197.57376 -197.57376 -0.00042230131 -0.00032953808 -0.0004773273 -0.00046003854 -197.57376 0 702800 -197.57376 -197.57376 -2.4123189e-06 5.5241496e-07 -5.0794321e-06 -2.7099396e-06 -197.57376 0 702900 -197.57376 -197.57376 3.1749813e-09 3.6491306e-10 7.4063288e-09 1.7537021e-09 -197.57376 0 702966 -197.57376 -197.57376 4.1890948e-09 6.6390717e-09 -1.0626883e-09 6.9909009e-09 -197.57376 0 Loop time of 16.8928 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.573715036 -197.573761471 -197.573761471 Force two-norm initial, final = 0.120856 3.18804e-11 Force max component initial, final = 0.115213 2.24832e-11 Final line search alpha, max atom move = 1 2.24832e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 92.45 Neigh | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.96 Comm | 0.32949 | 0.32949 | 0.32949 | 0.0 | 1.95 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.01 Other | | 0.7817 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702966 -197.5842 -197.5842 3.7725945 15.514928 5.8464687 -10.043613 -197.5842 0 703000 -197.58422 -197.58422 0.59252104 0.94425069 0.39751983 0.43579261 -197.58422 0 703100 -197.58422 -197.58422 0.10810996 0.066638344 0.29289366 -0.035202125 -197.58422 0 703200 -197.58422 -197.58422 -0.0037579749 -0.0084897662 -0.017425942 0.014641783 -197.58422 0 703300 -197.58422 -197.58422 -0.0021069962 0.0098245114 -0.0039044834 -0.012241016 -197.58422 0 703400 -197.58422 -197.58422 -0.00014675162 -0.00020448309 -0.00015295059 -8.2821189e-05 -197.58422 0 703500 -197.58422 -197.58422 6.3015889e-08 5.8435844e-08 7.1694202e-08 5.8917621e-08 -197.58422 0 703600 -197.58422 -197.58422 -1.3998003e-10 2.0339786e-10 -2.6454219e-09 2.022084e-09 -197.58422 0 703664 -197.58422 -197.58422 -2.95043e-09 -4.6713218e-09 -6.0889317e-10 -3.5710751e-09 -197.58422 0 Loop time of 11.4251 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 = -197.584195472 -197.584224656 -197.584224656 Force two-norm initial, final = 0.064002 1.92875e-11 Force max component initial, final = 0.0499012 1.50242e-11 Final line search alpha, max atom move = 1 1.50242e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 90.88 Neigh | 0.074348 | 0.074348 | 0.074348 | 0.0 | 0.65 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 2.02 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.18 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.01 Other | | 0.7143 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 703664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703664 -197.60686 -197.60686 4.0212828 37.685704 6.3238357 -31.945692 -197.60686 0 703700 -197.60702 -197.60702 -3.704536 -5.1700377 -7.7454866 1.8019162 -197.60702 0 703800 -197.60704 -197.60704 0.9848228 2.5424796 0.36257332 0.049415474 -197.60704 0 703900 -197.60704 -197.60704 -0.89965958 -1.7532206 -1.5917126 0.64595446 -197.60704 0 704000 -197.60704 -197.60704 -0.078000828 -0.15211244 0.013124583 -0.095014628 -197.60704 0 704100 -197.60704 -197.60704 -0.00062431617 0.01426348 -0.0037395112 -0.012396917 -197.60704 0 704200 -197.60704 -197.60704 -2.8968568e-05 -2.7730689e-05 -2.8270639e-05 -3.0904376e-05 -197.60704 0 704300 -197.60704 -197.60704 2.8396226e-07 -6.3666806e-07 1.0717033e-06 4.1685152e-07 -197.60704 0 704400 -197.60704 -197.60704 1.0846896e-07 1.1917372e-07 3.1071878e-08 1.7516127e-07 -197.60704 0 704500 -197.60704 -197.60704 3.3012129e-10 -1.3231982e-09 1.0659275e-09 1.2476346e-09 -197.60704 0 704537 -197.60704 -197.60704 2.5454557e-10 -4.3259906e-10 7.8362529e-10 4.126105e-10 -197.60704 0 Loop time of 14.5671 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 = -197.606855741 -197.607043207 -197.607043207 Force two-norm initial, final = 0.163328 4.31003e-12 Force max component initial, final = 0.121212 2.52052e-12 Final line search alpha, max atom move = 1 2.52052e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 90.65 Neigh | 0.39526 | 0.39526 | 0.39526 | 0.0 | 2.71 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 1.79 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.01 Other | | 0.704 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 704537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704537 -197.64007 -197.64007 -15.559567 34.533396 0.35122413 -81.56332 -197.64007 0 704600 -197.64059 -197.64059 1.9306566 0.53342229 8.3432435 -3.084696 -197.64059 0 704700 -197.6406 -197.6406 -0.024785607 -0.1048627 0.02203592 0.0084699625 -197.6406 0 704800 -197.6406 -197.6406 0.0020235485 0.055473297 -0.03250391 -0.016898742 -197.6406 0 704900 -197.6406 -197.6406 -0.39844491 -0.49236666 -0.38210258 -0.32086549 -197.6406 0 705000 -197.6406 -197.6406 0.0043356597 0.0019287724 0.0070453902 0.0040328163 -197.6406 0 Loop time of 7.69778 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.640067922 -197.640598908 -197.640598908 Force two-norm initial, final = 0.289556 2.95473e-05 Force max component initial, final = 0.262341 2.26589e-05 Final line search alpha, max atom move = 1 2.26589e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7121 | 6.7121 | 6.7121 | 0.0 | 87.20 Neigh | 0.29319 | 0.29319 | 0.29319 | 0.0 | 3.81 Comm | 0.14775 | 0.14775 | 0.14775 | 0.0 | 1.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.28 Other | | 0.5233 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 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 : 705000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705000 -197.68298 -197.68298 -19.468597 46.090448 1.2763169 -105.77255 -197.68298 0 705100 -197.68386 -197.68386 0.88662749 -0.074345864 -0.34953903 3.0837674 -197.68386 0 705200 -197.68389 -197.68389 0.76793497 0.36495611 1.076821 0.86202784 -197.68389 0 705300 -197.68389 -197.68389 0.4236923 0.45556284 0.53261996 0.28289409 -197.68389 0 705400 -197.68389 -197.68389 0.058656353 -0.03009539 0.0729724 0.13309205 -197.68389 0 705500 -197.68389 -197.68389 -0.1146592 -0.060221818 -0.33390836 0.050152572 -197.68389 0 705600 -197.68389 -197.68389 -0.047587287 0.0048334569 -0.037652512 -0.10994281 -197.68389 0 705700 -197.68389 -197.68389 -0.057064445 -0.034397913 -0.024985708 -0.11180971 -197.68389 0 705800 -197.68389 -197.68389 -0.10338513 -0.10265796 -0.10809397 -0.099403459 -197.68389 0 705900 -197.68389 -197.68389 -0.029021157 -0.043531292 -0.04886277 0.0053305902 -197.68389 0 706000 -197.68389 -197.68389 0.00012263126 -0.0017061989 -0.0010260674 0.00310016 -197.68389 0 706056 -197.68389 -197.68389 -1.8201414e-05 -5.2557162e-05 -1.5275696e-05 1.3228615e-05 -197.68389 0 Loop time of 18.2928 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.682975615 -197.683892001 -197.683892001 Force two-norm initial, final = 0.37723 2.87068e-06 Force max component initial, final = 0.340165 6.37592e-07 Final line search alpha, max atom move = 1 6.37592e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.188 | 16.188 | 16.188 | 0.0 | 88.50 Neigh | 0.99876 | 0.99876 | 0.99876 | 0.0 | 5.46 Comm | 0.32382 | 0.32382 | 0.32382 | 0.0 | 1.77 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.01 Other | | 0.7793 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 226 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706056 -197.7348 -197.7348 -29.126694 56.376978 -2.4094989 -141.34756 -197.7348 0 706100 -197.73623 -197.73623 5.4502506 21.381172 -3.4939156 -1.5365041 -197.73623 0 706200 -197.7363 -197.7363 4.6314695 3.1884638 3.2607309 7.4452138 -197.7363 0 706300 -197.73633 -197.73633 0.64778328 0.96605131 1.8100815 -0.83278296 -197.73633 0 706400 -197.73633 -197.73633 1.0769167 1.0988778 1.8508437 0.2810285 -197.73633 0 706500 -197.73633 -197.73633 -0.026380345 0.13290009 -0.19905126 -0.01298986 -197.73633 0 706600 -197.73633 -197.73633 -0.050530105 -0.040386851 -0.030719643 -0.080483819 -197.73633 0 706700 -197.73633 -197.73633 0.024592892 0.12663102 -0.072177731 0.019325389 -197.73633 0 706800 -197.73633 -197.73633 -0.0063750386 0.0010078367 -0.047799025 0.027666072 -197.73633 0 706900 -197.73633 -197.73633 -0.0035770395 0.040579944 -0.064468508 0.013157445 -197.73633 0 707000 -197.73633 -197.73633 -0.0033096133 -0.00074743455 -0.0030136241 -0.0061677814 -197.73633 0 707100 -197.73633 -197.73633 0.00067213588 0.0035541241 0.0021244884 -0.0036622049 -197.73633 0 707200 -197.73633 -197.73633 -5.7080142e-07 1.3339215e-06 1.6399659e-06 -4.6862916e-06 -197.73633 0 707300 -197.73633 -197.73633 -8.1382916e-08 -1.1396419e-07 -4.4846459e-08 -8.5338098e-08 -197.73633 0 707400 -197.73633 -197.73633 -1.0560638e-09 2.5379601e-10 -4.1158896e-10 -3.0103983e-09 -197.73633 0 707424 -197.73633 -197.73633 2.344157e-10 -3.0399909e-11 6.986624e-10 3.4984614e-11 -197.73633 0 Loop time of 23.5536 on 1 procs for 1368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734800985 -197.736330364 -197.736330364 Force two-norm initial, final = 0.496472 3.59587e-12 Force max component initial, final = 0.454494 2.24613e-12 Final line search alpha, max atom move = 1 2.24613e-12 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.45 | 20.45 | 20.45 | 0.0 | 86.82 Neigh | 1.1632 | 1.1632 | 1.1632 | 0.0 | 4.94 Comm | 0.70705 | 0.70705 | 0.70705 | 0.0 | 3.00 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.0028403 | 0.0028403 | 0.0028403 | 0.0 | 0.01 Other | | 1.231 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 247 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707424 -197.79455 -197.79455 -35.225273 58.295798 -0.053523114 -163.91809 -197.79455 0 707500 -197.79654 -197.79654 0.047347423 -2.0234615 3.424367 -1.2588633 -197.79654 0 707600 -197.79665 -197.79665 0.18946326 0.41978646 0.7466625 -0.59805919 -197.79665 0 707700 -197.79665 -197.79665 -0.60029639 -0.90721911 -0.35927935 -0.53439073 -197.79665 0 707800 -197.79665 -197.79665 -0.23710463 -0.24309237 -0.4008392 -0.067382329 -197.79665 0 707900 -197.79665 -197.79665 -0.012669348 -0.03084294 -0.00029591701 -0.006869186 -197.79665 0 708000 -197.79665 -197.79665 9.1658661e-06 4.1396722e-05 -0.00017055306 0.00015665394 -197.79665 0 708010 -197.79665 -197.79665 -4.308958e-06 -2.5089822e-05 3.4518928e-05 -2.235598e-05 -197.79665 0 Loop time of 10.362 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.794547349 -197.796649294 -197.796649294 Force two-norm initial, final = 0.567428 7.63902e-07 Force max component initial, final = 0.526939 1.63755e-07 Final line search alpha, max atom move = 1 1.63755e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8389 | 8.8389 | 8.8389 | 0.0 | 85.30 Neigh | 0.7309 | 0.7309 | 0.7309 | 0.0 | 7.05 Comm | 0.23919 | 0.23919 | 0.23919 | 0.0 | 2.31 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.21 Other | | 0.5311 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708010 -197.86084 -197.86084 -31.805715 63.148512 5.303518 -163.86918 -197.86084 0 708100 -197.86311 -197.86311 0.26414307 0.46816238 3.3951894 -3.0709226 -197.86311 0 708200 -197.86314 -197.86314 -2.895442 -1.9790614 -2.9611858 -3.7460787 -197.86314 0 708300 -197.86314 -197.86314 0.45491814 0.98837601 0.83838295 -0.46200455 -197.86314 0 708400 -197.86314 -197.86314 -0.17903921 -0.27715536 -0.33463856 0.074676304 -197.86314 0 708500 -197.86315 -197.86315 -0.036158115 -0.099022041 -0.0156422 0.0061898963 -197.86315 0 708600 -197.86315 -197.86315 0.037481045 0.044471564 -0.0010033955 0.068974966 -197.86315 0 708700 -197.86315 -197.86315 0.0011366425 -0.00067245912 0.0050362884 -0.00095390182 -197.86315 0 708800 -197.86315 -197.86315 0.00011248972 -0.0026754122 0.0024066513 0.00060623009 -197.86315 0 708852 -197.86315 -197.86315 1.6952589e-06 3.26427e-07 -2.4993995e-06 7.2587493e-06 -197.86315 0 Loop time of 14.8799 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.860837494 -197.863145194 -197.863145194 Force two-norm initial, final = 0.573814 4.61386e-08 Force max component initial, final = 0.526611 2.33306e-08 Final line search alpha, max atom move = 1 2.33306e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 85.09 Neigh | 1.1688 | 1.1688 | 1.1688 | 0.0 | 7.86 Comm | 0.26901 | 0.26901 | 0.26901 | 0.0 | 1.81 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.15 Other | | 0.7585 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23381 ave 23381 max 23381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23381 Ave neighs/atom = 201.56 Neighbor list builds = 243 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708852 -197.93018 -197.93018 -41.942147 52.301008 6.1390638 -184.26651 -197.93018 0 708900 -197.93268 -197.93268 4.993579 8.0115625 5.6686578 1.3005168 -197.93268 0 709000 -197.9328 -197.9328 -1.0199173 -1.4320998 -2.3459796 0.71832761 -197.9328 0 709100 -197.93281 -197.93281 0.38154429 0.054977801 0.46670228 0.6229528 -197.93281 0 709200 -197.93281 -197.93281 -0.0020906319 0.016020714 0.028283952 -0.050576561 -197.93281 0 709300 -197.93281 -197.93281 0.13743483 0.14002994 0.15731123 0.11496333 -197.93281 0 709400 -197.93281 -197.93281 0.04090107 0.060663196 0.056231474 0.0058085398 -197.93281 0 709500 -197.93281 -197.93281 0.030793613 0.078983571 0.039221086 -0.025823817 -197.93281 0 709600 -197.93281 -197.93281 0.040675236 0.062252651 0.021938964 0.037834094 -197.93281 0 709700 -197.93281 -197.93281 2.7508645e-05 -1.9827719e-05 6.8535624e-05 3.381803e-05 -197.93281 0 709800 -197.93281 -197.93281 3.3890964e-05 3.9414931e-05 5.1020208e-05 1.1237754e-05 -197.93281 0 709900 -197.93281 -197.93281 7.1621927e-10 -5.3226266e-08 -6.7773863e-08 1.2314879e-07 -197.93281 0 709954 -197.93281 -197.93281 -3.5807594e-08 3.5718915e-09 -1.7894492e-08 -9.3100181e-08 -197.93281 0 Loop time of 18.9289 on 1 procs for 1102 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.930180243 -197.932807501 -197.932807501 Force two-norm initial, final = 0.62518 3.13991e-10 Force max component initial, final = 0.591994 2.99161e-10 Final line search alpha, max atom move = 1 2.99161e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 86.88 Neigh | 0.90211 | 0.90211 | 0.90211 | 0.0 | 4.77 Comm | 0.42998 | 0.42998 | 0.42998 | 0.0 | 2.27 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.12 Other | | 1.128 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709954 -197.99963 -197.99963 -41.682756 46.920584 9.2775145 -181.24637 -197.99963 0 710000 -198.00198 -198.00198 -13.353647 -7.9789212 -13.041268 -19.040752 -198.00198 0 710100 -198.00221 -198.00221 -1.6949127 -2.1746148 -1.6015439 -1.3085795 -198.00221 0 710200 -198.00223 -198.00223 -0.36134913 -0.22752643 -0.19056757 -0.66595339 -198.00223 0 710300 -198.00223 -198.00223 0.23535596 0.27835278 0.21355788 0.21415723 -198.00223 0 710400 -198.00223 -198.00223 0.015107465 0.0046969189 0.13166071 -0.091035232 -198.00223 0 710500 -198.00223 -198.00223 0.0012913453 -0.0026100211 0.0020601245 0.0044239324 -198.00223 0 710600 -198.00223 -198.00223 0.00078809308 0.0032379792 0.0014671056 -0.0023408056 -198.00223 0 710700 -198.00223 -198.00223 8.2807809e-06 -0.00015160505 0.00016398481 1.2462574e-05 -198.00223 0 710800 -198.00223 -198.00223 5.4265331e-08 -2.44681e-07 -2.7952743e-07 6.8700442e-07 -198.00223 0 710900 -198.00223 -198.00223 3.9130234e-08 5.749062e-08 5.0008087e-08 9.8919936e-09 -198.00223 0 710947 -198.00223 -198.00223 2.3451456e-09 -5.7275672e-12 5.176155e-09 1.8650094e-09 -198.00223 0 Loop time of 17.4928 on 1 procs for 993 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999629296 -198.002230244 -198.002230244 Force two-norm initial, final = 0.611548 1.78056e-11 Force max component initial, final = 0.582115 1.66201e-11 Final line search alpha, max atom move = 1 1.66201e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.128 | 15.128 | 15.128 | 0.0 | 86.48 Neigh | 1.0787 | 1.0787 | 1.0787 | 0.0 | 6.17 Comm | 0.36228 | 0.36228 | 0.36228 | 0.0 | 2.07 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 0.01 Other | | 0.9214 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 230 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710947 -198.06487 -198.06487 -27.5251 51.267199 21.296314 -155.13881 -198.06487 0 711000 -198.06684 -198.06684 -4.1024289 -1.5288827 -2.3686556 -8.4097482 -198.06684 0 711100 -198.06699 -198.06699 5.4790044 5.5929606 4.9601151 5.8839376 -198.06699 0 711200 -198.06704 -198.06704 -4.9184894 -2.566692 -3.1425456 -9.0462305 -198.06704 0 711300 -198.06706 -198.06706 -2.0461612 -2.1123811 -4.8295163 0.80341371 -198.06706 0 711400 -198.06706 -198.06706 0.10236105 0.9655957 0.56278395 -1.2212965 -198.06706 0 711500 -198.06706 -198.06706 0.13832712 0.099198549 0.18765939 0.1281234 -198.06706 0 711600 -198.06706 -198.06706 -0.00050335688 -0.00060785888 -0.0028483994 0.0019461877 -198.06706 0 711700 -198.06706 -198.06706 -5.6436889e-06 -4.1899676e-07 -1.1777248e-05 -4.7348215e-06 -198.06706 0 711800 -198.06706 -198.06706 -2.2368425e-06 2.9274073e-05 -2.0149288e-05 -1.5835313e-05 -198.06706 0 711900 -198.06706 -198.06706 -6.0249883e-07 -3.1025614e-08 -1.7094374e-06 -6.7033479e-08 -198.06706 0 712000 -198.06706 -198.06706 8.6753367e-07 1.1326161e-06 3.1146491e-07 1.15852e-06 -198.06706 0 712044 -198.06706 -198.06706 1.0994587e-08 1.2531669e-07 1.7656629e-07 -2.6889922e-07 -198.06706 0 Loop time of 19.8939 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.064869155 -198.067060245 -198.067060245 Force two-norm initial, final = 0.538212 1.20763e-09 Force max component initial, final = 0.498118 8.63599e-10 Final line search alpha, max atom move = 1 8.63599e-10 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 82.80 Neigh | 1.8619 | 1.8619 | 1.8619 | 0.0 | 9.36 Comm | 0.60847 | 0.60847 | 0.60847 | 0.0 | 3.06 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.11 Other | | 0.9293 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 376 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712044 -198.12176 -198.12176 -17.93286 38.777912 28.27589 -120.85238 -198.12176 0 712100 -198.12308 -198.12308 1.360169 -8.6541578 2.6166142 10.118051 -198.12308 0 712200 -198.12317 -198.12317 2.186184 -1.2272792 1.6438418 6.1419895 -198.12317 0 712300 -198.1232 -198.1232 -2.3363431 -3.4076301 -3.0648643 -0.53653494 -198.1232 0 712400 -198.12322 -198.12322 0.042167574 -0.3211272 0.0011390999 0.44649082 -198.12322 0 712500 -198.12322 -198.12322 0.067106536 -0.029590748 -0.10573148 0.33664184 -198.12322 0 712600 -198.12322 -198.12322 -0.13027373 0.16569653 0.48777567 -1.0442934 -198.12322 0 712700 -198.12322 -198.12322 -0.0069504872 -0.088446704 -0.1118617 0.17945695 -198.12322 0 712800 -198.12322 -198.12322 0.00010838081 -0.00060266255 -0.0002789434 0.0012067484 -198.12322 0 712900 -198.12322 -198.12322 6.2669812e-06 0.001076478 -0.0012460094 0.00018833235 -198.12322 0 712924 -198.12322 -198.12322 -8.1930667e-06 4.4557772e-06 -1.8681114e-05 -1.0353863e-05 -198.12322 0 Loop time of 16.6469 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.121763679 -198.123218713 -198.123218713 Force two-norm initial, final = 0.425784 1.44337e-07 Force max component initial, final = 0.387948 5.99578e-08 Final line search alpha, max atom move = 1 5.99578e-08 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.055 | 13.055 | 13.055 | 0.0 | 78.42 Neigh | 2.2745 | 2.2745 | 2.2745 | 0.0 | 13.66 Comm | 0.50954 | 0.50954 | 0.50954 | 0.0 | 3.06 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.01 Other | | 0.8057 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 470 Dangerous builds = 408 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712924 -198.16586 -198.16586 -21.642786 12.673119 26.002612 -103.60409 -198.16586 0 713000 -198.16681 -198.16681 1.0436685 1.1777297 1.0678067 0.88546901 -198.16681 0 713100 -198.16684 -198.16684 -0.058269874 -0.11312291 -0.089910342 0.028223627 -198.16684 0 713200 -198.16684 -198.16684 0.034098175 0.03163367 0.049594957 0.021065897 -198.16684 0 713300 -198.16684 -198.16684 0.0014143766 0.0040116271 0.0036101606 -0.0033786578 -198.16684 0 713398 -198.16684 -198.16684 2.3543935e-05 -3.9281971e-05 -7.0055275e-05 0.00017996905 -198.16684 0 Loop time of 8.62649 on 1 procs for 474 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 = -198.165861772 -198.166842397 -198.166842397 Force two-norm initial, final = 0.35163 1.04914e-06 Force max component initial, final = 0.332537 5.77741e-07 Final line search alpha, max atom move = 1 5.77741e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2993 | 7.2993 | 7.2993 | 0.0 | 84.62 Neigh | 0.69529 | 0.69529 | 0.69529 | 0.0 | 8.06 Comm | 0.24927 | 0.24927 | 0.24927 | 0.0 | 2.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.25 Other | | 0.3608 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713398 -198.19492 -198.19492 -24.445686 -14.38478 17.190769 -76.143048 -198.19492 0 713400 -198.19496 -198.19496 -4.1290215 -7.146982 -7.9575704 2.7174878 -198.19496 0 713500 -198.19541 -198.19541 3.3351749 2.8596777 3.2094038 3.9364433 -198.19541 0 713600 -198.19541 -198.19541 -0.22599736 0.013359271 -0.62930534 -0.062046018 -198.19541 0 713700 -198.19541 -198.19541 0.092135545 -0.29375833 0.17198062 0.39818435 -198.19541 0 713800 -198.19541 -198.19541 0.076731142 0.10445895 0.047346284 0.078388193 -198.19541 0 713900 -198.19541 -198.19541 0.0039123563 0.022575383 -0.0079668333 -0.002871481 -198.19541 0 714000 -198.19541 -198.19541 0.01686067 0.022592202 -0.029124647 0.057114456 -198.19541 0 714100 -198.19541 -198.19541 0.0054718785 0.0053328713 0.0053788755 0.0057038888 -198.19541 0 714200 -198.19541 -198.19541 -3.6960263e-05 4.2659673e-05 1.2673384e-05 -0.00016621385 -198.19541 0 714223 -198.19541 -198.19541 -1.0396465e-05 -1.691557e-05 -2.9029919e-06 -1.1370833e-05 -198.19541 0 Loop time of 14.3704 on 1 procs for 825 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.194920893 -198.195412221 -198.195412221 Force two-norm initial, final = 0.258728 1.38137e-07 Force max component initial, final = 0.244361 5.42771e-08 Final line search alpha, max atom move = 0.5 2.71385e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.98 | 12.98 | 12.98 | 0.0 | 90.33 Neigh | 0.25338 | 0.25338 | 0.25338 | 0.0 | 1.76 Comm | 0.23438 | 0.23438 | 0.23438 | 0.0 | 1.63 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.01 Other | | 0.9001 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 63 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 : 714223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714223 -198.20757 -198.20757 -17.710587 -47.030981 28.314137 -34.414916 -198.20757 0 714300 -198.2077 -198.2077 0.019226117 -0.51556235 0.2406989 0.33254179 -198.2077 0 714400 -198.20771 -198.20771 0.26637495 0.47481623 0.42928039 -0.10497176 -198.20771 0 714500 -198.20771 -198.20771 -0.4484341 -0.45682629 -0.6335874 -0.25488862 -198.20771 0 714600 -198.20771 -198.20771 -0.029202098 -0.04064556 -0.0077555568 -0.039205176 -198.20771 0 714700 -198.20771 -198.20771 -0.04066314 -0.080100618 0.064140674 -0.10602948 -198.20771 0 714800 -198.20771 -198.20771 -0.027636318 -0.046000687 -0.018645939 -0.018262329 -198.20771 0 714900 -198.20771 -198.20771 -0.0090472428 -0.021927063 0.0082877312 -0.013502397 -198.20771 0 715000 -198.20771 -198.20771 -0.0046184221 -0.0072789087 -0.0090331131 0.0024567557 -198.20771 0 715100 -198.20771 -198.20771 -0.00025104277 -0.00034307754 -0.00031344951 -9.6601253e-05 -198.20771 0 715200 -198.20771 -198.20771 -1.4079518e-05 -1.2902229e-05 -1.2668978e-05 -1.6667346e-05 -198.20771 0 715300 -198.20771 -198.20771 -1.4910564e-05 -1.4545409e-05 -1.5398658e-05 -1.4787625e-05 -198.20771 0 715400 -198.20771 -198.20771 -2.993476e-08 -4.1993219e-08 4.6610495e-10 -4.8277166e-08 -198.20771 0 715485 -198.20771 -198.20771 -8.1831657e-10 -7.7662966e-10 -6.0209882e-10 -1.0762212e-09 -198.20771 0 Loop time of 20.8413 on 1 procs for 1262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207574535 -198.207707549 -198.207707549 Force two-norm initial, final = 0.208998 8.35508e-12 Force max component initial, final = 0.150908 3.45318e-12 Final line search alpha, max atom move = 1 3.45318e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.917 | 18.917 | 18.917 | 0.0 | 90.77 Neigh | 0.23592 | 0.23592 | 0.23592 | 0.0 | 1.13 Comm | 0.4476 | 0.4476 | 0.4476 | 0.0 | 2.15 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 0.01 Other | | 1.238 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 715485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715485 -198.20383 -198.20383 1.2956248 -50.864604 45.051113 9.7003651 -198.20383 0 715500 -198.20388 -198.20388 -4.6319293 -4.5729117 -2.0584599 -7.2644163 -198.20388 0 715600 -198.20388 -198.20388 -0.35278747 -0.93166566 -0.53091993 0.40422318 -198.20388 0 715700 -198.20388 -198.20388 -0.071126281 -0.071556181 -0.15375069 0.01192803 -198.20388 0 715800 -198.20388 -198.20388 0.075493758 0.14502295 0.013404275 0.068054052 -198.20388 0 715900 -198.20388 -198.20388 0.00057659983 -0.0025973802 0.0084521609 -0.0041249812 -198.20388 0 716000 -198.20388 -198.20388 3.1743993e-06 -2.632762e-05 2.335104e-05 1.2499777e-05 -198.20388 0 716100 -198.20388 -198.20388 -3.6167489e-06 -4.2132056e-06 -4.7323808e-06 -1.9046602e-06 -198.20388 0 716159 -198.20388 -198.20388 -8.0357692e-10 -1.6987246e-09 9.8451585e-10 -1.696522e-09 -198.20388 0 Loop time of 11.0044 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203826871 -198.203880964 -198.203880964 Force two-norm initial, final = 0.220426 3.99045e-11 Force max component initial, final = 0.163191 9.99823e-12 Final line search alpha, max atom move = 1 9.99823e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 91.80 Neigh | 0.025308 | 0.025308 | 0.025308 | 0.0 | 0.23 Comm | 0.30663 | 0.30663 | 0.30663 | 0.0 | 2.79 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.01 Other | | 0.5685 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23309 ave 23309 max 23309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23309 Ave neighs/atom = 200.94 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 : 716159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716159 -198.1856 -198.1856 7.7169533 -65.928442 47.616915 41.462387 -198.1856 0 716200 -198.18581 -198.18581 2.1070613 1.7075363 1.5644354 3.0492124 -198.18581 0 716300 -198.18582 -198.18582 -0.73600506 -0.87383896 -1.0699986 -0.26417761 -198.18582 0 716400 -198.18582 -198.18582 0.22072139 0.1242668 0.068236578 0.46966079 -198.18582 0 716500 -198.18582 -198.18582 0.032737101 0.13954512 0.12234312 -0.16367694 -198.18582 0 716600 -198.18582 -198.18582 0.027099372 0.029632071 0.03535819 0.016307855 -198.18582 0 716700 -198.18582 -198.18582 0.073573662 0.013353422 0.11898933 0.088378229 -198.18582 0 716800 -198.18582 -198.18582 0.0033631028 -0.00023664062 0.0031434647 0.0071824843 -198.18582 0 716900 -198.18582 -198.18582 3.3150174e-05 2.7331204e-05 5.9366897e-05 1.2752423e-05 -198.18582 0 716983 -198.18582 -198.18582 -3.8270799e-06 -6.2002845e-06 -6.9298486e-07 -4.5879702e-06 -198.18582 0 Loop time of 13.9229 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18559818 -198.185820484 -198.185820484 Force two-norm initial, final = 0.294321 7.65933e-08 Force max component initial, final = 0.211522 1.98998e-08 Final line search alpha, max atom move = 1 1.98998e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 89.32 Neigh | 0.45609 | 0.45609 | 0.45609 | 0.0 | 3.28 Comm | 0.24581 | 0.24581 | 0.24581 | 0.0 | 1.77 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.16 Other | | 0.7625 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23278 ave 23278 max 23278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23278 Ave neighs/atom = 200.672 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 : 716983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716983 -198.15668 -198.15668 6.5788151 -87.450429 47.877235 59.309639 -198.15668 0 717000 -198.15706 -198.15706 6.3298445 1.4899942 0.7265347 16.773004 -198.15706 0 717100 -198.15711 -198.15711 0.15901831 -0.41287933 -0.28153233 1.1714666 -198.15711 0 717200 -198.15711 -198.15711 -0.017021864 -0.22866287 -0.010773478 0.18837075 -198.15711 0 717300 -198.15711 -198.15711 -0.009530279 -0.014613967 0.26334957 -0.27732644 -198.15711 0 717371 -198.15711 -198.15711 0.0063187723 -0.008889264 0.0032996164 0.024545964 -198.15711 0 Loop time of 6.84711 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 = -198.156678271 -198.157113144 -198.157113144 Force two-norm initial, final = 0.37477 8.86331e-05 Force max component initial, final = 0.280586 7.87455e-05 Final line search alpha, max atom move = 1 7.87455e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8232 | 5.8232 | 5.8232 | 0.0 | 85.05 Neigh | 0.42375 | 0.42375 | 0.42375 | 0.0 | 6.19 Comm | 0.12264 | 0.12264 | 0.12264 | 0.0 | 1.79 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.021122 | 0.021122 | 0.021122 | 0.0 | 0.31 Other | | 0.4562 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717371 -198.12148 -198.12148 9.5220032 -91.669167 46.046693 74.188483 -198.12148 0 717400 -198.12205 -198.12205 -0.56030805 -1.1180989 -1.1642912 0.60146595 -198.12205 0 717500 -198.12209 -198.12209 -0.68712245 -1.2344827 -1.1725433 0.34565866 -198.12209 0 717600 -198.1221 -198.1221 1.0076945 1.0137322 1.0081547 1.0011965 -198.1221 0 717700 -198.1221 -198.1221 -0.035290037 -0.0063482956 -0.012321966 -0.087199849 -198.1221 0 717800 -198.1221 -198.1221 0.029657023 0.030453572 0.12162883 -0.063111331 -198.1221 0 717900 -198.1221 -198.1221 0.0011220669 0.0016692268 0.0012435206 0.00045345335 -198.1221 0 718000 -198.1221 -198.1221 0.0030549705 0.0057162797 0.0038889284 -0.00044029652 -198.1221 0 718100 -198.1221 -198.1221 -0.00025945013 0.0001627452 -0.0005029342 -0.00043816137 -198.1221 0 718148 -198.1221 -198.1221 -7.2370283e-09 3.1358319e-06 -3.0600422e-06 -9.7500828e-08 -198.1221 0 Loop time of 13.6528 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.121477617 -198.122097462 -198.122097462 Force two-norm initial, final = 0.409737 6.006e-08 Force max component initial, final = 0.294135 1.5068e-08 Final line search alpha, max atom move = 1 1.5068e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 87.20 Neigh | 0.88536 | 0.88536 | 0.88536 | 0.0 | 6.48 Comm | 0.28207 | 0.28207 | 0.28207 | 0.0 | 2.07 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.01 Other | | 0.5782 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 170 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718148 -198.08408 -198.08408 19.75936 -71.54323 43.825479 86.995832 -198.08408 0 718200 -198.08477 -198.08477 1.8754333 1.5478161 0.06780818 4.0106755 -198.08477 0 718300 -198.08481 -198.08481 -1.1140301 -0.5251441 -1.5073105 -1.3096356 -198.08481 0 718400 -198.08481 -198.08481 -0.038184441 -0.037899584 -0.074588366 -0.0020653723 -198.08481 0 718500 -198.08481 -198.08481 0.062752536 0.026151479 0.05628769 0.10581844 -198.08481 0 718600 -198.08481 -198.08481 -0.00027026301 -0.0010563945 0.00061557533 -0.00036996991 -198.08481 0 718700 -198.08481 -198.08481 2.3019089e-07 5.4980453e-07 -2.3008969e-06 2.441665e-06 -198.08481 0 718800 -198.08481 -198.08481 -1.7608242e-08 -1.4749963e-07 -1.9316424e-07 2.8783915e-07 -198.08481 0 718900 -198.08481 -198.08481 8.4529912e-09 1.1814915e-08 2.0678508e-08 -7.1344496e-09 -198.08481 0 719000 -198.08481 -198.08481 -2.1961611e-09 -1.8290739e-09 -3.763576e-09 -9.9583339e-10 -198.08481 0 719100 -198.08481 -198.08481 3.9887038e-10 -3.0695408e-10 1.7807498e-09 -2.7718459e-10 -198.08481 0 719150 -198.08481 -198.08481 -5.7844223e-10 4.3526224e-09 -2.2646422e-09 -3.8233069e-09 -198.08481 0 Loop time of 16.6385 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08408028 -198.084806228 -198.084806228 Force two-norm initial, final = 0.392241 2.00249e-11 Force max component initial, final = 0.279158 1.3973e-11 Final line search alpha, max atom move = 1 1.3973e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.155 | 15.155 | 15.155 | 0.0 | 91.08 Neigh | 0.26766 | 0.26766 | 0.26766 | 0.0 | 1.61 Comm | 0.37848 | 0.37848 | 0.37848 | 0.0 | 2.27 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.01 Other | | 0.8351 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719150 -198.04823 -198.04823 31.3297 -50.136277 46.904881 97.220495 -198.04823 0 719200 -198.04895 -198.04895 -4.9847701 -3.3654778 -6.4527977 -5.1360347 -198.04895 0 719300 -198.049 -198.049 -3.7672879 -3.9670705 -3.8165102 -3.5182829 -198.049 0 719400 -198.04901 -198.04901 -0.02419134 0.12779338 0.0690077 -0.2693751 -198.04901 0 719500 -198.04901 -198.04901 -0.044202499 -0.05400166 -0.042859859 -0.035745977 -198.04901 0 719600 -198.04901 -198.04901 0.0086661099 -0.0091471957 0.01695242 0.018193106 -198.04901 0 719700 -198.04901 -198.04901 -0.00012602813 -0.00013624394 -0.00010162137 -0.00014021909 -198.04901 0 719800 -198.04901 -198.04901 1.5215977e-06 8.0462654e-07 1.6659577e-06 2.0942089e-06 -198.04901 0 719900 -198.04901 -198.04901 1.6318652e-06 4.2688271e-06 3.6231329e-06 -2.9963645e-06 -198.04901 0 719972 -198.04901 -198.04901 -8.2352394e-10 -7.4074474e-09 1.3808955e-08 -8.872079e-09 -198.04901 0 Loop time of 14.3346 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048233541 -198.049005787 -198.049005787 Force two-norm initial, final = 0.38645 6.06908e-11 Force max component initial, final = 0.312008 4.43182e-11 Final line search alpha, max atom move = 1 4.43182e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.524 | 12.524 | 12.524 | 0.0 | 87.37 Neigh | 0.79689 | 0.79689 | 0.79689 | 0.0 | 5.56 Comm | 0.38205 | 0.38205 | 0.38205 | 0.0 | 2.67 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.15 Other | | 0.6093 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 178 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719972 -198.01716 -198.01716 26.284407 -45.667453 38.175949 86.344725 -198.01716 0 720000 -198.01769 -198.01769 0.77891645 0.47360359 0.087527452 1.7756183 -198.01769 0 720100 -198.01774 -198.01774 2.5988184 3.7950357 5.4030232 -1.4016037 -198.01774 0 720200 -198.01775 -198.01775 -0.19333506 -0.42019841 -0.37953529 0.21972852 -198.01775 0 720300 -198.01776 -198.01776 -1.1791065 -1.0421712 -1.3391287 -1.1560195 -198.01776 0 720400 -198.01776 -198.01776 -0.20217453 -0.34206172 -0.082538253 -0.18192363 -198.01776 0 720500 -198.01776 -198.01776 0.010424184 0.00024759823 -0.0017727149 0.032797669 -198.01776 0 720600 -198.01776 -198.01776 -0.0025112516 0.0089638955 -0.010335767 -0.0061618835 -198.01776 0 720700 -198.01776 -198.01776 -0.0062087871 -0.0015377465 -0.011325043 -0.0057635718 -198.01776 0 720794 -198.01776 -198.01776 -0.0008011304 0.00048287891 -0.0080517804 0.0051655103 -198.01776 0 Loop time of 14.4747 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 = -198.017155319 -198.017756069 -198.017756069 Force two-norm initial, final = 0.340521 3.12865e-05 Force max component initial, final = 0.27716 2.58465e-05 Final line search alpha, max atom move = 1 2.58465e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 85.28 Neigh | 1.0422 | 1.0422 | 1.0422 | 0.0 | 7.20 Comm | 0.32701 | 0.32701 | 0.32701 | 0.0 | 2.26 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.12 Other | | 0.7425 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 216 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720794 -197.99313 -197.99313 7.9291164 -53.276407 20.051483 57.012273 -197.99313 0 720800 -197.99333 -197.99333 -2.4705282 -3.4376188 -0.23224561 -3.7417202 -197.99333 0 720900 -197.99343 -197.99343 0.016750366 0.31236694 -0.080331158 -0.18178468 -197.99343 0 721000 -197.99343 -197.99343 -0.016606544 0.19908555 -0.02529353 -0.22361166 -197.99343 0 721100 -197.99343 -197.99343 -0.008573445 -0.094970088 -0.0094203288 0.078670082 -197.99343 0 721200 -197.99343 -197.99343 -0.046875476 -0.064188683 0.0048053808 -0.081243127 -197.99343 0 721300 -197.99343 -197.99343 -0.0038725442 0.013475021 -0.0009487396 -0.024143913 -197.99343 0 721400 -197.99343 -197.99343 -5.8740501e-06 -0.00011969543 -5.7158825e-06 0.00010778916 -197.99343 0 721500 -197.99343 -197.99343 -3.5992983e-09 1.9213592e-07 1.9536278e-07 -3.9829659e-07 -197.99343 0 721600 -197.99343 -197.99343 -7.9408546e-09 5.8817506e-08 -4.788811e-08 -3.4751959e-08 -197.99343 0 721700 -197.99343 -197.99343 -2.9192256e-09 -5.1211884e-09 -6.4509537e-09 2.8144654e-09 -197.99343 0 721715 -197.99343 -197.99343 -7.258718e-10 -1.0965565e-09 1.9660957e-09 -3.0471546e-09 -197.99343 0 Loop time of 15.1879 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.993130203 -197.993429345 -197.993429345 Force two-norm initial, final = 0.261399 1.22781e-11 Force max component initial, final = 0.183036 9.78179e-12 Final line search alpha, max atom move = 1 9.78179e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 91.46 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.97 Comm | 0.31677 | 0.31677 | 0.31677 | 0.0 | 2.09 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.14 Modify | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 0.01 Other | | 0.81 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 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 : 721715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721715 -197.97816 -197.97816 18.510453 -19.7355 15.181687 60.085171 -197.97816 0 721800 -197.97835 -197.97835 2.6916841 1.8971149 2.741576 3.4363615 -197.97835 0 721900 -197.97836 -197.97836 -0.17148487 0.046720474 0.081596635 -0.64277173 -197.97836 0 722000 -197.97836 -197.97836 -0.13090938 -0.30504999 -0.38248383 0.29480569 -197.97836 0 722100 -197.97836 -197.97836 0.89222234 0.92371584 1.0047017 0.74824947 -197.97836 0 722200 -197.97836 -197.97836 0.019800268 0.035381403 -0.0052225902 0.02924199 -197.97836 0 722300 -197.97836 -197.97836 -0.00035225052 -0.0009686535 -0.00064594298 0.0005578449 -197.97836 0 722400 -197.97836 -197.97836 -1.1191814e-05 -6.4960572e-06 -1.0533861e-05 -1.6545525e-05 -197.97836 0 Loop time of 11.8705 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.97815672 -197.978363132 -197.978363132 Force two-norm initial, final = 0.210625 8.36167e-08 Force max component initial, final = 0.192912 5.31198e-08 Final line search alpha, max atom move = 1 5.31198e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 88.91 Neigh | 0.57923 | 0.57923 | 0.57923 | 0.0 | 4.88 Comm | 0.17615 | 0.17615 | 0.17615 | 0.0 | 1.48 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.01 Other | | 0.5589 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23673 ave 23673 max 23673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23673 Ave neighs/atom = 204.078 Neighbor list builds = 116 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 : 722400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722400 -197.97279 -197.97279 4.9940062 -14.00178 5.693361 23.290438 -197.97279 0 722500 -197.97284 -197.97284 -1.0923142 -0.91037472 -1.098861 -1.2677068 -197.97284 0 722600 -197.97285 -197.97285 0.12609801 -0.65987288 0.5877521 0.45041479 -197.97285 0 722700 -197.97285 -197.97285 -0.17703541 -0.22791096 -0.20913645 -0.094058817 -197.97285 0 722800 -197.97285 -197.97285 -0.001079821 -0.00285236 -0.0013226557 0.00093555269 -197.97285 0 722900 -197.97285 -197.97285 -0.0019887531 -0.0013562794 -0.0018635824 -0.0027463976 -197.97285 0 722950 -197.97285 -197.97285 -5.2104307e-05 -2.2664698e-05 -4.9453932e-05 -8.4194293e-05 -197.97285 0 Loop time of 9.3574 on 1 procs for 550 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.972785659 -197.972849506 -197.972849506 Force two-norm initial, final = 0.0899091 5.77027e-07 Force max component initial, final = 0.0747863 2.70342e-07 Final line search alpha, max atom move = 1 2.70342e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3666 | 8.3666 | 8.3666 | 0.0 | 89.41 Neigh | 0.23645 | 0.23645 | 0.23645 | 0.0 | 2.53 Comm | 0.18614 | 0.18614 | 0.18614 | 0.0 | 1.99 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.23 Other | | 0.5466 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 Neighbor list builds = 60 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 : 722950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722950 -197.97619 -197.97619 -1.768119 3.4791837 -2.8576238 -5.925917 -197.97619 0 723000 -197.9762 -197.9762 0.31592781 0.39581102 0.64841204 -0.096439633 -197.9762 0 723100 -197.9762 -197.9762 0.04518948 0.16145447 -0.083900361 0.058014327 -197.9762 0 723200 -197.9762 -197.9762 0.031119823 -0.024720101 0.13401916 -0.015939589 -197.9762 0 723300 -197.9762 -197.9762 0.045090941 0.043373734 -0.035900965 0.12780005 -197.9762 0 723400 -197.9762 -197.9762 -0.0065227831 0.036065437 -0.055723649 8.9862747e-05 -197.9762 0 723500 -197.9762 -197.9762 -0.0012079751 -0.00037347465 -0.0029373758 -0.00031307476 -197.9762 0 723600 -197.9762 -197.9762 -1.5680583e-05 1.5909678e-05 -1.2093627e-05 -5.0857799e-05 -197.9762 0 723665 -197.9762 -197.9762 6.661257e-08 4.8812639e-07 7.9975703e-08 -3.6826438e-07 -197.9762 0 Loop time of 11.72 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.976192253 -197.976198724 -197.976198724 Force two-norm initial, final = 0.0245768 9.33682e-08 Force max component initial, final = 0.0190297 1.90758e-08 Final line search alpha, max atom move = 0.5 9.53791e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 93.03 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 1.27 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.01 Other | | 0.6647 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 723665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723665 -197.988 -197.988 0.79908545 19.556554 -11.155461 -6.0038363 -197.988 0 723700 -197.98804 -197.98804 -0.73584872 0.72242275 -2.2383841 -0.69158478 -197.98804 0 723800 -197.98804 -197.98804 0.012336627 -0.22851517 0.28310676 -0.017581711 -197.98804 0 723900 -197.98805 -197.98805 0.065796767 0.41274222 -0.14146571 -0.073886207 -197.98805 0 724000 -197.98805 -197.98805 -0.035873758 -0.094440438 -0.037521842 0.024341006 -197.98805 0 724100 -197.98805 -197.98805 -0.030558269 -0.045490554 -0.037048323 -0.0091359292 -197.98805 0 724200 -197.98805 -197.98805 0.0096560083 0.0045335137 0.0055499022 0.018884609 -197.98805 0 724300 -197.98805 -197.98805 0.00047483155 0.0040977499 -0.01129998 0.0086267249 -197.98805 0 724400 -197.98805 -197.98805 -5.301321e-06 -6.6887306e-06 -0.00026270632 0.00025349109 -197.98805 0 724484 -197.98805 -197.98805 -6.0204554e-05 -5.7517912e-05 -7.0679277e-05 -5.2416475e-05 -197.98805 0 Loop time of 13.5377 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.987995784 -197.988046174 -197.988046174 Force two-norm initial, final = 0.0769018 3.39497e-07 Force max component initial, final = 0.0628004 2.2698e-07 Final line search alpha, max atom move = 1 2.2698e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 91.83 Neigh | 0.065868 | 0.065868 | 0.065868 | 0.0 | 0.49 Comm | 0.33943 | 0.33943 | 0.33943 | 0.0 | 2.51 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.01 Other | | 0.6981 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 724484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724484 -198.00913 -198.00913 -12.707548 36.875446 -22.512965 -52.485126 -198.00913 0 724500 -198.00932 -198.00932 -0.54673698 1.1780119 -3.4202405 0.60201767 -198.00932 0 724600 -198.00936 -198.00936 0.52858046 0.29172194 -0.11438063 1.4084001 -198.00936 0 724700 -198.00937 -198.00937 0.37833145 0.22547755 0.57762396 0.33189284 -198.00937 0 724800 -198.00937 -198.00937 -0.12466422 -0.21173558 -0.031648846 -0.13060825 -198.00937 0 724900 -198.00937 -198.00937 -0.00060940247 -0.00071780759 -6.9026703e-05 -0.0010413731 -198.00937 0 725000 -198.00937 -198.00937 -0.00012940367 3.5247701e-05 -3.5183727e-05 -0.00038827498 -198.00937 0 725044 -198.00937 -198.00937 -1.758254e-05 -3.3587302e-05 -2.2762105e-05 3.6017863e-06 -198.00937 0 Loop time of 9.90469 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.009125474 -198.009367076 -198.009367076 Force two-norm initial, final = 0.220684 1.99006e-07 Force max component initial, final = 0.168541 1.07831e-07 Final line search alpha, max atom move = 1 1.07831e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5439 | 8.5439 | 8.5439 | 0.0 | 86.26 Neigh | 0.69288 | 0.69288 | 0.69288 | 0.0 | 7.00 Comm | 0.23259 | 0.23259 | 0.23259 | 0.0 | 2.35 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.01 Other | | 0.434 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 725044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725044 -198.03772 -198.03772 -18.968709 41.891569 -28.839167 -69.958529 -198.03772 0 725100 -198.03813 -198.03813 -7.7085212 -5.9998053 -9.9733831 -7.1523752 -198.03813 0 725200 -198.03819 -198.03819 0.27826387 0.16695232 -0.18800376 0.85584305 -198.03819 0 725300 -198.0382 -198.0382 0.71001527 0.39152815 0.88819772 0.85031995 -198.0382 0 725400 -198.0382 -198.0382 0.11419275 0.098657826 0.17677618 0.067144248 -198.0382 0 725500 -198.0382 -198.0382 0.010368487 0.0096104068 0.01738223 0.0041128257 -198.0382 0 725600 -198.0382 -198.0382 0.0073612181 0.0011160781 0.036428156 -0.015460579 -198.0382 0 725700 -198.0382 -198.0382 0.0028723086 -0.0079208543 0.011084469 0.005453311 -198.0382 0 725800 -198.0382 -198.0382 0.00049455892 0.0032379932 0.003443138 -0.0051974544 -198.0382 0 725887 -198.0382 -198.0382 -1.5792964e-07 -2.3034422e-07 -2.2645335e-07 -1.6991341e-08 -198.0382 0 Loop time of 14.6677 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.037723584 -198.038197134 -198.038197134 Force two-norm initial, final = 0.281217 6.21913e-09 Force max component initial, final = 0.224633 1.57594e-09 Final line search alpha, max atom move = 1 1.57594e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 84.91 Neigh | 0.89855 | 0.89855 | 0.89855 | 0.0 | 6.13 Comm | 0.35505 | 0.35505 | 0.35505 | 0.0 | 2.42 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.01 Other | | 0.9574 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 183 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725887 -198.07176 -198.07176 -15.152137 63.609613 -32.704655 -76.36137 -198.07176 0 725900 -198.0722 -198.0722 12.270323 7.3318757 13.566014 15.91308 -198.0722 0 726000 -198.07232 -198.07232 -0.088745578 -0.01191091 -2.1099942 1.8556684 -198.07232 0 726100 -198.07232 -198.07232 0.060850018 0.083209834 -0.0021656904 0.10150591 -198.07232 0 726200 -198.07232 -198.07232 -0.036436678 -0.0285149 -0.012305947 -0.068489187 -198.07232 0 726300 -198.07232 -198.07232 0.00022954058 0.00026890554 0.00070241619 -0.00028269999 -198.07232 0 726366 -198.07232 -198.07232 -5.8948684e-05 -6.7105068e-05 -4.962979e-05 -6.0111195e-05 -198.07232 0 Loop time of 8.28135 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.07175776 -198.072321425 -198.072321425 Force two-norm initial, final = 0.339734 5.32806e-07 Force max component initial, final = 0.245161 2.15366e-07 Final line search alpha, max atom move = 1 2.15366e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3766 | 7.3766 | 7.3766 | 0.0 | 89.08 Neigh | 0.35168 | 0.35168 | 0.35168 | 0.0 | 4.25 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 1.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.26 Other | | 0.4044 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 726366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726366 -198.10864 -198.10864 -31.402593 52.837827 -41.662487 -105.38312 -198.10864 0 726400 -198.10935 -198.10935 -2.4455881 3.0203076 -20.009102 9.6520304 -198.10935 0 726500 -198.10945 -198.10945 -4.4668276 -4.767086 -3.6494765 -4.9839203 -198.10945 0 726600 -198.10947 -198.10947 1.304503 3.115333 1.4076034 -0.60942743 -198.10947 0 726700 -198.10948 -198.10948 -0.63220925 -0.98935202 -1.4758942 0.56861844 -198.10948 0 726800 -198.10948 -198.10948 -0.30278178 -0.42431255 -0.23456004 -0.24947275 -198.10948 0 726900 -198.10948 -198.10948 -0.34034793 -0.028916816 -0.25564606 -0.73648092 -198.10948 0 727000 -198.10948 -198.10948 0.031064759 0.050360725 -0.13389403 0.17672758 -198.10948 0 727100 -198.10948 -198.10948 0.19090244 0.07759152 0.3185862 0.1765296 -198.10948 0 727200 -198.10948 -198.10948 -0.0058219588 -0.0051240199 0.19060497 -0.20294683 -198.10948 0 727300 -198.10948 -198.10948 0.0025783002 0.034356704 -0.014773191 -0.011848612 -198.10948 0 727400 -198.10948 -198.10948 -0.077184527 0.010364574 -0.035523723 -0.20639443 -198.10948 0 727500 -198.10948 -198.10948 -0.012583171 0.027595347 -0.021056886 -0.044287973 -198.10948 0 727600 -198.10948 -198.10948 -8.7916736e-05 -5.6547855e-05 0.0001793354 -0.00038653775 -198.10948 0 727700 -198.10948 -198.10948 -0.00012735285 -0.00026118482 0.00023102251 -0.00035189625 -198.10948 0 727769 -198.10948 -198.10948 6.7208411e-05 0.00011843109 2.9253418e-05 5.3940722e-05 -198.10948 0 Loop time of 24.8081 on 1 procs for 1403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108643694 -198.109480658 -198.109480658 Force two-norm initial, final = 0.405524 4.29948e-07 Force max component initial, final = 0.338301 3.80017e-07 Final line search alpha, max atom move = 1 3.80017e-07 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.318 | 21.318 | 21.318 | 0.0 | 85.93 Neigh | 1.721 | 1.721 | 1.721 | 0.0 | 6.94 Comm | 0.55768 | 0.55768 | 0.55768 | 0.0 | 2.25 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.023223 | 0.023223 | 0.023223 | 0.0 | 0.09 Other | | 1.188 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 364 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727769 -198.14513 -198.14513 -15.772567 76.772131 -43.215757 -80.874075 -198.14513 0 727800 -198.14575 -198.14575 -1.0693245 -3.6120571 0.55924008 -0.15515653 -198.14575 0 727900 -198.14577 -198.14577 -1.9138655 -1.8560229 -2.2505267 -1.6350468 -198.14577 0 728000 -198.14579 -198.14579 -2.2269804 -1.5589486 -3.1136439 -2.0083487 -198.14579 0 728100 -198.1458 -198.1458 0.77397544 2.5249578 0.37078973 -0.57382123 -198.1458 0 728200 -198.1458 -198.1458 0.013796589 0.034371362 0.0068917067 0.00012669762 -198.1458 0 728300 -198.1458 -198.1458 0.00038981548 3.2008109e-05 0.0006650469 0.00047239145 -198.1458 0 728372 -198.1458 -198.1458 0.0012420706 0.0045494277 0.00030252745 -0.0011257432 -198.1458 0 Loop time of 10.593 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145131318 -198.145802722 -198.145802722 Force two-norm initial, final = 0.387674 1.5172e-05 Force max component initial, final = 0.259569 1.45952e-05 Final line search alpha, max atom move = 1 1.45952e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0598 | 9.0598 | 9.0598 | 0.0 | 85.53 Neigh | 0.73751 | 0.73751 | 0.73751 | 0.0 | 6.96 Comm | 0.35276 | 0.35276 | 0.35276 | 0.0 | 3.33 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.4415 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728372 -198.17674 -198.17674 -13.392556 76.437497 -46.116987 -70.498178 -198.17674 0 728400 -198.17723 -198.17723 -7.940485 -1.6439347 -1.2374929 -20.940027 -198.17723 0 728500 -198.17728 -198.17728 0.18561128 0.3620618 -0.53233991 0.72711195 -198.17728 0 728600 -198.17728 -198.17728 0.015337072 0.20240652 0.28707632 -0.44347162 -198.17728 0 728700 -198.17728 -198.17728 0.17650424 0.16417267 0.12280256 0.24253749 -198.17728 0 728800 -198.17728 -198.17728 -0.0087056712 0.025877802 -0.029621037 -0.022373779 -198.17728 0 728900 -198.17728 -198.17728 9.8768751e-05 0.00051484179 -0.00028049035 6.1954815e-05 -198.17728 0 729000 -198.17728 -198.17728 1.8712516e-05 -0.00025479476 0.00029888174 1.2050566e-05 -198.17728 0 729100 -198.17728 -198.17728 1.045847e-06 -1.8413257e-05 2.0132959e-05 1.4178391e-06 -198.17728 0 729200 -198.17728 -198.17728 3.6209592e-09 2.5788806e-08 -1.1810457e-08 -3.1154717e-09 -198.17728 0 729300 -198.17728 -198.17728 1.8187765e-09 -2.8088562e-09 1.4167482e-09 6.8484377e-09 -198.17728 0 729339 -198.17728 -198.17728 -2.0780027e-09 -4.6564799e-09 4.769001e-11 -1.6252183e-09 -198.17728 0 Loop time of 16.1332 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17674058 -198.177280901 -198.177280901 Force two-norm initial, final = 0.368199 1.85453e-11 Force max component initial, final = 0.245304 1.49371e-11 Final line search alpha, max atom move = 1 1.49371e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.593 | 14.593 | 14.593 | 0.0 | 90.45 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 1.89 Comm | 0.40663 | 0.40663 | 0.40663 | 0.0 | 2.52 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 0.8259 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23297 ave 23297 max 23297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23297 Ave neighs/atom = 200.836 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 : 729339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729339 -198.19961 -198.19961 -9.3803285 70.460215 -47.185794 -51.415407 -198.19961 0 729400 -198.19992 -198.19992 1.4649274 -0.22795758 1.5281322 3.0946075 -198.19992 0 729500 -198.19992 -198.19992 0.69693241 0.24633904 -0.064540972 1.9089992 -198.19992 0 729600 -198.19993 -198.19993 -1.0518697 -1.1160511 -1.1576754 -0.88188249 -198.19993 0 729700 -198.19993 -198.19993 -0.59517337 0.41089161 -1.0751235 -1.1212882 -198.19993 0 729800 -198.19993 -198.19993 0.027485877 -0.065605602 -0.092260058 0.24032329 -198.19993 0 729900 -198.19993 -198.19993 0.0016818135 -0.0029201359 0.0080287722 -6.3195743e-05 -198.19993 0 730000 -198.19993 -198.19993 0.00013763641 0.00044210515 -5.9398074e-05 3.0202135e-05 -198.19993 0 730100 -198.19993 -198.19993 -7.1167981e-08 -2.2147999e-06 -2.0584606e-06 4.0597566e-06 -198.19993 0 730104 -198.19993 -198.19993 -4.2441458e-09 -6.0551972e-08 -3.6180281e-08 8.3999816e-08 -198.19993 0 Loop time of 12.7265 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 = -198.199610565 -198.199931137 -198.199931137 Force two-norm initial, final = 0.320226 1.15182e-09 Force max component initial, final = 0.226102 2.69575e-10 Final line search alpha, max atom move = 1 2.69575e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.811 | 11.811 | 11.811 | 0.0 | 92.81 Neigh | 0.16812 | 0.16812 | 0.16812 | 0.0 | 1.32 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 1.24 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.17 Other | | 0.5671 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 730104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730104 -198.2099 -198.2099 -3.8170049 58.81052 -46.222206 -24.039328 -198.2099 0 730200 -198.21001 -198.21001 -0.17136931 -0.2022061 -0.17138326 -0.14051856 -198.21001 0 730300 -198.21001 -198.21001 -0.53722563 -0.23610348 -0.37716274 -0.99841066 -198.21001 0 730400 -198.21001 -198.21001 -0.002987121 -0.0029749673 0.0041125441 -0.01009894 -198.21001 0 730500 -198.21001 -198.21001 -0.0026913915 -0.00014987942 -0.0052337081 -0.0026905871 -198.21001 0 730582 -198.21001 -198.21001 -8.9006929e-08 -1.8097116e-07 -5.9058529e-07 5.0453566e-07 -198.21001 0 Loop time of 8.06364 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209898572 -198.210008791 -198.210008791 Force two-norm initial, final = 0.252753 1.26121e-08 Force max component initial, final = 0.188707 2.58211e-09 Final line search alpha, max atom move = 1 2.58211e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1265 | 7.1265 | 7.1265 | 0.0 | 88.38 Neigh | 0.16253 | 0.16253 | 0.16253 | 0.0 | 2.02 Comm | 0.14494 | 0.14494 | 0.14494 | 0.0 | 1.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.041745 | 0.041745 | 0.041745 | 0.0 | 0.52 Other | | 0.5878 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 201 Neighbor list builds = 50 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 : 730582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730582 -198.20486 -198.20486 5.7770672 45.088255 -38.131878 10.374825 -198.20486 0 730600 -198.2049 -198.2049 0.6145957 -1.1524021 -2.0361493 5.0323385 -198.2049 0 730700 -198.2049 -198.2049 -0.49932152 -1.2380285 -0.44372407 0.183788 -198.2049 0 730800 -198.2049 -198.2049 -0.41739981 -0.82997764 -0.7720589 0.3498371 -198.2049 0 730900 -198.2049 -198.2049 0.0024729429 -0.0022273002 -0.0050214157 0.014667545 -198.2049 0 731000 -198.2049 -198.2049 0.001362462 0.0068681384 0.0041555649 -0.0069363173 -198.2049 0 731100 -198.2049 -198.2049 -4.2024659e-06 1.5534027e-05 -8.5791465e-06 -1.9562279e-05 -198.2049 0 731200 -198.2049 -198.2049 -1.3064252e-05 -1.6673286e-05 -1.3451198e-05 -9.0682728e-06 -198.2049 0 731300 -198.2049 -198.2049 -5.6277137e-10 -1.9999121e-08 1.3147289e-08 5.1635181e-09 -198.2049 0 731373 -198.2049 -198.2049 2.9471848e-09 6.5133066e-10 3.4090384e-09 4.7811852e-09 -198.2049 0 Loop time of 13.0169 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204858414 -198.204904355 -198.204904355 Force two-norm initial, final = 0.192637 2.31485e-11 Force max component initial, final = 0.144673 1.53413e-11 Final line search alpha, max atom move = 1 1.53413e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 92.66 Neigh | 0.069923 | 0.069923 | 0.069923 | 0.0 | 0.54 Comm | 0.22342 | 0.22342 | 0.22342 | 0.0 | 1.72 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.6603 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731373 -198.18359 -198.18359 15.535847 26.758838 -28.022206 47.87091 -198.18359 0 731400 -198.1838 -198.1838 0.50776026 0.13621161 -0.019641079 1.4067102 -198.1838 0 731500 -198.18382 -198.18382 0.064592281 0.38818084 0.41275133 -0.60715533 -198.18382 0 731600 -198.18383 -198.18383 -0.43718105 -0.07364132 -0.45476996 -0.78313187 -198.18383 0 731700 -198.18383 -198.18383 0.14674512 0.090775952 0.32137045 0.028088975 -198.18383 0 731800 -198.18383 -198.18383 0.005896732 0.030561333 0.0035502653 -0.016421403 -198.18383 0 731900 -198.18383 -198.18383 0.0047349766 0.02261121 0.0094568656 -0.017863146 -198.18383 0 732000 -198.18383 -198.18383 0.0024875897 0.004264884 0.017826834 -0.014628949 -198.18383 0 732100 -198.18383 -198.18383 0.00019265022 6.5816468e-05 -0.00011069741 0.0006228316 -198.18383 0 732200 -198.18383 -198.18383 2.417493e-06 1.411099e-06 3.1845879e-06 2.6567922e-06 -198.18383 0 732300 -198.18383 -198.18383 2.8410991e-10 1.9232941e-07 1.6033543e-07 -3.5181251e-07 -198.18383 0 732332 -198.18383 -198.18383 1.1231936e-08 1.0416671e-08 9.4682885e-09 1.381085e-08 -198.18383 0 Loop time of 16.2033 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18358826 -198.183825921 -198.183825921 Force two-norm initial, final = 0.200453 8.18881e-11 Force max component initial, final = 0.153607 4.43142e-11 Final line search alpha, max atom move = 1 4.43142e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.398 | 14.398 | 14.398 | 0.0 | 88.86 Neigh | 0.39707 | 0.39707 | 0.39707 | 0.0 | 2.45 Comm | 0.47368 | 0.47368 | 0.47368 | 0.0 | 2.92 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 0.01 Other | | 0.9321 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 732332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732332 -198.14624 -198.14624 13.365828 -6.2104936 -36.396903 82.70488 -198.14624 0 732400 -198.14686 -198.14686 -1.7226406 0.1355171 -2.45211 -2.851329 -198.14686 0 732500 -198.14689 -198.14689 -1.012438 1.1116051 0.89279457 -5.0417138 -198.14689 0 732600 -198.1469 -198.1469 -0.39965307 -0.11687999 -0.36678779 -0.71529144 -198.1469 0 732700 -198.1469 -198.1469 -0.036955239 -0.020422135 -0.040311657 -0.050131924 -198.1469 0 732800 -198.1469 -198.1469 0.028722504 0.024494158 0.014283552 0.047389801 -198.1469 0 732900 -198.1469 -198.1469 0.0014643218 -0.0068701183 0.0037916262 0.0074714575 -198.1469 0 733000 -198.1469 -198.1469 0.0035477812 0.0041032916 0.0012399496 0.0053001024 -198.1469 0 733100 -198.1469 -198.1469 0.0016373987 0.01312033 0.020865685 -0.029073819 -198.1469 0 733200 -198.1469 -198.1469 1.5163164e-05 3.2243027e-05 -7.1444757e-06 2.039094e-05 -198.1469 0 733300 -198.1469 -198.1469 5.9368164e-07 1.1325531e-06 7.2186035e-07 -7.3368569e-08 -198.1469 0 733400 -198.1469 -198.1469 1.6323949e-08 1.6712045e-08 -5.9908236e-09 3.8250625e-08 -198.1469 0 733447 -198.1469 -198.1469 -9.9162696e-10 -2.3365886e-09 -1.0485449e-09 4.1025267e-10 -198.1469 0 Loop time of 19.1252 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 = -198.146235796 -198.14689847 -198.14689847 Force two-norm initial, final = 0.296234 9.82049e-12 Force max component initial, final = 0.265406 7.49924e-12 Final line search alpha, max atom move = 1 7.49924e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.858 | 16.858 | 16.858 | 0.0 | 88.15 Neigh | 0.79178 | 0.79178 | 0.79178 | 0.0 | 4.14 Comm | 0.42413 | 0.42413 | 0.42413 | 0.0 | 2.22 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0022717 | 0.0022717 | 0.0022717 | 0.0 | 0.01 Other | | 1.048 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 165 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 : 733447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733447 -198.09466 -198.09466 22.744919 -21.529308 -27.69157 117.45563 -198.09466 0 733500 -198.09595 -198.09595 1.0768534 3.1591166 1.6505958 -1.5791521 -198.09595 0 733600 -198.09601 -198.09601 0.10213141 0.63195197 0.70340384 -1.0289616 -198.09601 0 733700 -198.09601 -198.09601 0.10724005 0.74231294 -0.47008258 0.04948978 -198.09601 0 733800 -198.09601 -198.09601 0.34255375 -0.92300789 -0.18678916 2.1374583 -198.09601 0 733900 -198.09602 -198.09602 -0.010585358 -0.050017303 0.044291331 -0.026030103 -198.09602 0 734000 -198.09602 -198.09602 0.0019134818 -0.051959427 0.041746639 0.015953234 -198.09602 0 734100 -198.09602 -198.09602 0.0011053404 0.0041841181 7.7120548e-05 -0.00094521727 -198.09602 0 734196 -198.09602 -198.09602 -0.00012896145 0.0016953545 0.00044221982 -0.0025244587 -198.09602 0 Loop time of 12.8815 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 = -198.094655223 -198.096015866 -198.096015866 Force two-norm initial, final = 0.401587 1.2487e-05 Force max component initial, final = 0.376956 8.10057e-06 Final line search alpha, max atom move = 1 8.10057e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 87.94 Neigh | 0.5714 | 0.5714 | 0.5714 | 0.0 | 4.44 Comm | 0.32167 | 0.32167 | 0.32167 | 0.0 | 2.50 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.01 Other | | 0.6582 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 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 : 734196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734196 -198.03262 -198.03262 27.691843 -40.241468 -21.24277 144.55977 -198.03262 0 734200 -198.03372 -198.03372 -97.446387 -51.731658 -135.42699 -105.18051 -198.03372 0 734300 -198.03452 -198.03452 -3.9563951 -2.9439498 -4.9296536 -3.9955819 -198.03452 0 734400 -198.03455 -198.03455 0.26883908 0.32836962 0.89850097 -0.42035334 -198.03455 0 734500 -198.03455 -198.03455 -0.12248685 -0.11474976 -0.20412002 -0.048590783 -198.03455 0 734600 -198.03455 -198.03455 -0.018978077 -0.010238215 -0.002893042 -0.043802975 -198.03455 0 734699 -198.03455 -198.03455 -0.0056110129 -0.0068473062 -0.0052220322 -0.0047637002 -198.03455 0 Loop time of 9.08734 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.03261809 -198.034547694 -198.034547694 Force two-norm initial, final = 0.496304 3.18777e-05 Force max component initial, final = 0.464028 2.19881e-05 Final line search alpha, max atom move = 1 2.19881e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6651 | 7.6651 | 7.6651 | 0.0 | 84.35 Neigh | 0.82187 | 0.82187 | 0.82187 | 0.0 | 9.04 Comm | 0.21527 | 0.21527 | 0.21527 | 0.0 | 2.37 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.01 Other | | 0.3839 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 171 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734699 -197.96413 -197.96413 30.962124 -54.528013 -15.347096 162.76148 -197.96413 0 734700 -197.96429 -197.96429 -21.352965 -28.133937 -15.82652 -20.098438 -197.96429 0 734800 -197.96637 -197.96637 8.7384689 6.8153533 9.01152 10.388534 -197.96637 0 734900 -197.96643 -197.96643 -5.5722597 -7.36876 -7.0464337 -2.3015853 -197.96643 0 735000 -197.96644 -197.96644 0.80641318 0.73386848 0.32362583 1.3617452 -197.96644 0 735100 -197.96644 -197.96644 0.25495067 0.22551575 0.32285067 0.2164856 -197.96644 0 735200 -197.96644 -197.96644 -0.00015340439 0.011915808 0.0032346675 -0.015610688 -197.96644 0 735294 -197.96644 -197.96644 0.0026366002 0.0023367576 -0.00066954093 0.0062425838 -197.96644 0 Loop time of 11.4635 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964128811 -197.966443223 -197.966443223 Force two-norm initial, final = 0.564062 3.60896e-05 Force max component initial, final = 0.522569 2.00383e-05 Final line search alpha, max atom move = 1 2.00383e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8518 | 8.8518 | 8.8518 | 0.0 | 77.22 Neigh | 1.5637 | 1.5637 | 1.5637 | 0.0 | 13.64 Comm | 0.28444 | 0.28444 | 0.28444 | 0.0 | 2.48 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.19 Other | | 0.7417 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 344 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735294 -197.89295 -197.89295 38.733441 -51.348933 -6.1030511 173.65231 -197.89295 0 735300 -197.8946 -197.8946 1.7400156 -1.3221186 -2.4786383 9.0208037 -197.8946 0 735400 -197.89548 -197.89548 2.0387284 0.51691192 2.6607862 2.9384869 -197.89548 0 735500 -197.89549 -197.89549 -0.37409213 -0.1468067 -0.060874331 -0.91459536 -197.89549 0 735600 -197.89549 -197.89549 0.0092445117 -0.067111464 0.089942256 0.004902743 -197.89549 0 735700 -197.89549 -197.89549 -0.013730793 0.018861233 -0.042887906 -0.017165705 -197.89549 0 735800 -197.89549 -197.89549 -3.0059321e-06 -4.8539596e-06 -1.1518403e-06 -3.0119964e-06 -197.89549 0 735900 -197.89549 -197.89549 -3.1039264e-08 7.8056993e-07 -2.1733857e-07 -6.5634915e-07 -197.89549 0 736000 -197.89549 -197.89549 -2.8014306e-08 -2.7391036e-08 -2.799333e-08 -2.8658552e-08 -197.89549 0 736100 -197.89549 -197.89549 2.4843024e-09 7.4027823e-09 4.503108e-10 -4.0018608e-10 -197.89549 0 736200 -197.89549 -197.89549 1.1357918e-09 1.1814136e-09 2.811533e-09 -5.8557111e-10 -197.89549 0 736300 -197.89549 -197.89549 1.5912926e-09 1.8037091e-09 -8.2223285e-10 3.7924016e-09 -197.89549 0 736338 -197.89549 -197.89549 -1.7183432e-09 -2.4305076e-09 -6.1003477e-10 -2.1144874e-09 -197.89549 0 Loop time of 17.5516 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892951817 -197.89548863 -197.89548863 Force two-norm initial, final = 0.5932 1.18967e-11 Force max component initial, final = 0.557654 7.80901e-12 Final line search alpha, max atom move = 1 7.80901e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.517 | 15.517 | 15.517 | 0.0 | 88.41 Neigh | 0.60461 | 0.60461 | 0.60461 | 0.0 | 3.44 Comm | 0.37294 | 0.37294 | 0.37294 | 0.0 | 2.12 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.01 Other | | 1.054 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 118 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 : 736338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736338 -197.87425 -197.87425 12.377864 -0.36107403 -21.332466 58.827131 -197.87425 0 736400 -197.87449 -197.87449 4.4008941 5.8352718 6.7917627 0.575648 -197.87449 0 736500 -197.8745 -197.8745 -0.55791871 -0.52959326 -0.64490856 -0.49925431 -197.8745 0 736600 -197.8745 -197.8745 -0.27602061 -0.23409619 -0.35072711 -0.24323853 -197.8745 0 736700 -197.8745 -197.8745 0.0047298088 0.0097850488 0.015647376 -0.011242998 -197.8745 0 736800 -197.8745 -197.8745 -0.020094218 0.0070578076 -0.020404989 -0.046935473 -197.8745 0 736900 -197.8745 -197.8745 -0.0011178917 -0.0002206258 0.0021144213 -0.0052474706 -197.8745 0 737000 -197.8745 -197.8745 -0.0025077178 0.00033860994 -0.0018405383 -0.006021225 -197.8745 0 737100 -197.8745 -197.8745 -0.0001028498 -3.7044426e-05 -5.0322509e-05 -0.00022118247 -197.8745 0 737200 -197.8745 -197.8745 -7.9262098e-08 2.0337432e-07 -4.1701548e-07 -2.4145133e-08 -197.8745 0 737260 -197.8745 -197.8745 -4.6471415e-09 -9.1895078e-09 -7.2635416e-09 2.5116249e-09 -197.8745 0 Loop time of 15.4128 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.874245036 -197.874499137 -197.874499137 Force two-norm initial, final = 0.203857 9.78296e-10 Force max component initial, final = 0.188963 2.84068e-10 Final line search alpha, max atom move = 1 2.84068e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.006 | 14.006 | 14.006 | 0.0 | 90.87 Neigh | 0.37175 | 0.37175 | 0.37175 | 0.0 | 2.41 Comm | 0.20886 | 0.20886 | 0.20886 | 0.0 | 1.36 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.14 Other | | 0.8039 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 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 : 737260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737260 -197.80033 -197.80033 45.251184 -55.329655 -6.8357034 197.91891 -197.80033 0 737300 -197.80289 -197.80289 -5.7051337 -11.424129 -10.101118 4.4098461 -197.80289 0 737400 -197.80311 -197.80311 3.5992273 4.9902208 2.1758016 3.6316596 -197.80311 0 737500 -197.80316 -197.80316 1.0346086 0.63985669 1.2360063 1.2279627 -197.80316 0 737600 -197.80316 -197.80316 0.13590814 -0.005099419 0.20615907 0.20666477 -197.80316 0 737700 -197.80316 -197.80316 -0.014691399 -0.03864518 -0.0095645879 0.00413557 -197.80316 0 737800 -197.80316 -197.80316 -0.0020672108 0.0014499288 -0.0062170328 -0.0014345284 -197.80316 0 737900 -197.80316 -197.80316 -0.0040209004 -0.00095228811 -0.0059337376 -0.0051766756 -197.80316 0 738000 -197.80316 -197.80316 8.2546747e-07 -2.0113055e-06 4.4673083e-06 2.0399581e-08 -197.80316 0 738100 -197.80316 -197.80316 5.9943639e-08 -2.1903516e-06 2.4632861e-06 -9.3103614e-08 -197.80316 0 738200 -197.80316 -197.80316 3.4559947e-08 2.4750903e-08 3.5756034e-08 4.3172902e-08 -197.80316 0 738259 -197.80316 -197.80316 1.9192472e-09 6.6277123e-09 -8.452093e-09 7.5821223e-09 -197.80316 0 Loop time of 17.666 on 1 procs for 999 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.800330535 -197.803161318 -197.803161318 Force two-norm initial, final = 0.671258 4.54477e-11 Force max component initial, final = 0.635807 2.71591e-11 Final line search alpha, max atom move = 1 2.71591e-11 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 87.05 Neigh | 1.0498 | 1.0498 | 1.0498 | 0.0 | 5.94 Comm | 0.46064 | 0.46064 | 0.46064 | 0.0 | 2.61 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 0.01 Other | | 0.7748 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 247 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738259 -197.73445 -197.73445 46.137753 -53.11785 -2.3118686 193.84298 -197.73445 0 738300 -197.73686 -197.73686 1.1087688 -2.9462245 13.008869 -6.7363382 -197.73686 0 738400 -197.73701 -197.73701 2.9730472 4.5512812 3.1522525 1.215608 -197.73701 0 738500 -197.73701 -197.73701 -0.33110976 -0.077402933 0.40774212 -1.3236685 -197.73701 0 738600 -197.73702 -197.73702 0.11674148 0.18160986 0.42996138 -0.26134681 -197.73702 0 738700 -197.73702 -197.73702 0.0020397564 0.0028621282 -0.00093142745 0.0041885684 -197.73702 0 738747 -197.73702 -197.73702 -0.00056218497 -0.00018046049 -0.0004304133 -0.0010756811 -197.73702 0 Loop time of 8.86612 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734453423 -197.737016235 -197.737016235 Force two-norm initial, final = 0.655435 5.40678e-06 Force max component initial, final = 0.62291 3.45618e-06 Final line search alpha, max atom move = 1 3.45618e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4604 | 7.4604 | 7.4604 | 0.0 | 84.14 Neigh | 0.72725 | 0.72725 | 0.72725 | 0.0 | 8.20 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 1.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.529 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 146 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 : 738747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738747 -197.67641 -197.67641 18.624772 -75.801548 -8.1614809 139.83735 -197.67641 0 738800 -197.67793 -197.67793 0.071503919 -5.5412462 -5.3049502 11.060708 -197.67793 0 738900 -197.67803 -197.67803 1.1177048 0.99988184 0.80518207 1.5480504 -197.67803 0 739000 -197.67804 -197.67804 -0.03735309 0.22444317 0.44666791 -0.78317035 -197.67804 0 739100 -197.67804 -197.67804 0.14591626 0.2840087 0.23692631 -0.083186221 -197.67804 0 739200 -197.67804 -197.67804 0.00058369951 -0.00027694552 0.0047842938 -0.0027562497 -197.67804 0 739300 -197.67804 -197.67804 2.0105908e-05 2.7205028e-05 -2.6854324e-05 5.9967019e-05 -197.67804 0 739400 -197.67804 -197.67804 5.254973e-07 5.2625492e-06 -6.2613888e-06 2.5753315e-06 -197.67804 0 739500 -197.67804 -197.67804 -2.1091871e-07 -2.5473985e-07 7.7217233e-08 -4.5523352e-07 -197.67804 0 739600 -197.67804 -197.67804 4.7191381e-09 6.698743e-09 1.1334791e-09 6.3251922e-09 -197.67804 0 739700 -197.67804 -197.67804 5.6915264e-10 5.7933119e-10 1.1179957e-09 1.013102e-11 -197.67804 0 739728 -197.67804 -197.67804 -1.2873991e-09 6.2182328e-10 -1.2956667e-09 -3.1883539e-09 -197.67804 0 Loop time of 17.3376 on 1 procs for 981 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 = -197.676413431 -197.678038961 -197.678038961 Force two-norm initial, final = 0.520561 1.12745e-11 Force max component initial, final = 0.44951 1.02471e-11 Final line search alpha, max atom move = 1 1.02471e-11 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.113 | 15.113 | 15.113 | 0.0 | 87.17 Neigh | 1.0414 | 1.0414 | 1.0414 | 0.0 | 6.01 Comm | 0.29004 | 0.29004 | 0.29004 | 0.0 | 1.67 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.01 Other | | 0.8909 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 196 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739728 -197.62701 -197.62701 17.466223 -64.912191 -1.3614807 118.67234 -197.62701 0 739800 -197.62812 -197.62812 1.5966038 1.4752027 2.0699507 1.244658 -197.62812 0 739900 -197.62816 -197.62816 0.12117832 0.093840245 0.71158059 -0.44188586 -197.62816 0 740000 -197.62816 -197.62816 -0.14481665 -0.20367771 -0.33510515 0.1043329 -197.62816 0 740100 -197.62816 -197.62816 -0.02719691 -0.17520649 0.09351109 0.00010466799 -197.62816 0 740200 -197.62816 -197.62816 -0.027739351 0.0051866527 -0.017911525 -0.070493182 -197.62816 0 740300 -197.62816 -197.62816 -0.0034828492 0.020304502 -0.033127756 0.0023747063 -197.62816 0 740400 -197.62816 -197.62816 -0.0033896399 0.001294083 -0.0067965159 -0.0046664869 -197.62816 0 740500 -197.62816 -197.62816 -2.4045258e-05 -3.7319465e-05 -1.0601707e-05 -2.4214602e-05 -197.62816 0 740548 -197.62816 -197.62816 -7.1755038e-09 9.1682813e-07 5.9156359e-07 -1.5299182e-06 -197.62816 0 Loop time of 14.1516 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.627007632 -197.62815973 -197.62815973 Force two-norm initial, final = 0.442118 6.79797e-09 Force max component initial, final = 0.381535 4.91806e-09 Final line search alpha, max atom move = 1 4.91806e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 87.71 Neigh | 0.66656 | 0.66656 | 0.66656 | 0.0 | 4.71 Comm | 0.31073 | 0.31073 | 0.31073 | 0.0 | 2.20 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.7594 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740548 -197.58848 -197.58848 21.28992 -38.810297 3.020268 99.659789 -197.58848 0 740600 -197.58921 -197.58921 -0.51788928 -0.40052398 -1.4199941 0.2668502 -197.58921 0 740700 -197.58924 -197.58924 -0.31664947 -0.72410711 -0.53120542 0.30536413 -197.58924 0 740800 -197.58924 -197.58924 0.14406124 0.19979035 0.2413168 -0.0089234458 -197.58924 0 740900 -197.58924 -197.58924 -0.0058222397 -0.026313551 0.01248572 -0.0036388879 -197.58924 0 741000 -197.58924 -197.58924 0.00011127427 7.2055834e-05 0.00073971092 -0.00047794393 -197.58924 0 741100 -197.58924 -197.58924 8.1185371e-06 -7.197508e-07 5.1773896e-06 1.9897973e-05 -197.58924 0 741200 -197.58924 -197.58924 4.7738065e-07 1.160045e-07 3.4815335e-07 9.6798411e-07 -197.58924 0 741300 -197.58924 -197.58924 1.3375489e-08 1.2923636e-08 4.453484e-08 -1.7332009e-08 -197.58924 0 741400 -197.58924 -197.58924 -1.0705997e-08 2.6507569e-09 -1.6449547e-08 -1.8319199e-08 -197.58924 0 741440 -197.58924 -197.58924 5.6792298e-10 7.8452974e-10 4.0665775e-10 5.1258145e-10 -197.58924 0 Loop time of 15.1286 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.58847564 -197.589241976 -197.589241976 Force two-norm initial, final = 0.349947 5.50319e-12 Force max component initial, final = 0.320456 2.52338e-12 Final line search alpha, max atom move = 1 2.52338e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 88.79 Neigh | 0.59183 | 0.59183 | 0.59183 | 0.0 | 3.91 Comm | 0.30827 | 0.30827 | 0.30827 | 0.0 | 2.04 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.01 Other | | 0.7934 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 741440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741440 -197.56151 -197.56151 12.834936 -29.721491 -1.0767039 69.303001 -197.56151 0 741500 -197.56186 -197.56186 0.57206157 -0.32552593 2.0118213 0.029889393 -197.56186 0 741600 -197.56188 -197.56188 0.57228577 2.1444254 0.74589749 -1.1734656 -197.56188 0 741700 -197.56188 -197.56188 -0.11449604 0.38038245 -0.52831334 -0.19555723 -197.56188 0 741800 -197.56188 -197.56188 0.0010592895 0.0020153773 0.00082092596 0.00034156526 -197.56188 0 741900 -197.56188 -197.56188 0.00016097314 0.00019332447 0.00014920884 0.00014038613 -197.56188 0 742000 -197.56188 -197.56188 1.9354941e-06 9.4100643e-07 3.1450013e-06 1.7204746e-06 -197.56188 0 742100 -197.56188 -197.56188 3.1000156e-09 4.8316057e-09 5.011131e-09 -5.4268987e-10 -197.56188 0 742200 -197.56188 -197.56188 1.610186e-09 1.7989895e-09 2.2040935e-09 8.2747506e-10 -197.56188 0 742282 -197.56188 -197.56188 -2.0379666e-09 -2.747495e-09 -1.6378291e-09 -1.7285756e-09 -197.56188 0 Loop time of 14.1004 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 = -197.561505423 -197.561877669 -197.561877669 Force two-norm initial, final = 0.246603 1.17766e-11 Force max component initial, final = 0.22288 8.83773e-12 Final line search alpha, max atom move = 1 8.83773e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.658 | 12.658 | 12.658 | 0.0 | 89.77 Neigh | 0.43617 | 0.43617 | 0.43617 | 0.0 | 3.09 Comm | 0.23434 | 0.23434 | 0.23434 | 0.0 | 1.66 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.16 Other | | 0.7493 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 85 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 : 742282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742282 -197.54651 -197.54651 -4.8980601 -36.504233 -7.9447378 29.75479 -197.54651 0 742300 -197.54659 -197.54659 -1.2289807 0.070692525 -1.4623296 -2.295305 -197.54659 0 742400 -197.54661 -197.54661 -0.91446351 -0.16261779 -0.9829754 -1.5977973 -197.54661 0 742500 -197.54661 -197.54661 -0.019091594 0.29197929 -0.13189681 -0.21735726 -197.54661 0 742600 -197.54661 -197.54661 0.24313623 0.21658201 0.41900324 0.093823428 -197.54661 0 742700 -197.54661 -197.54661 0.0076444084 0.17705732 -0.069759909 -0.084364185 -197.54661 0 742800 -197.54661 -197.54661 0.0019584442 -0.070891221 0.09714932 -0.020382766 -197.54661 0 742900 -197.54661 -197.54661 0.001445125 0.002439062 0.038616299 -0.036719986 -197.54661 0 743000 -197.54661 -197.54661 0.00034592062 0.001168562 0.00067658013 -0.00080738033 -197.54661 0 743048 -197.54661 -197.54661 -0.01509875 -0.016072648 -0.033707115 0.0044835134 -197.54661 0 Loop time of 12.8109 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.546507439 -197.546611831 -197.546611831 Force two-norm initial, final = 0.155365 0.0001215 Force max component initial, final = 0.117411 0.000108413 Final line search alpha, max atom move = 1 0.000108413 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.421 | 11.421 | 11.421 | 0.0 | 89.15 Neigh | 0.32568 | 0.32568 | 0.32568 | 0.0 | 2.54 Comm | 0.27065 | 0.27065 | 0.27065 | 0.0 | 2.11 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.14 Other | | 0.775 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 76 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 : 743048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743048 -197.54438 -197.54438 9.8689586 3.9618625 3.4920923 22.152921 -197.54438 0 743100 -197.5444 -197.5444 0.32751179 0.33367301 0.05256285 0.59629949 -197.5444 0 743200 -197.5444 -197.5444 -0.10227453 -0.010539772 0.067268738 -0.36355256 -197.5444 0 743300 -197.54441 -197.54441 0.026182019 -0.18693227 0.045296781 0.22018155 -197.54441 0 743400 -197.54441 -197.54441 0.51987413 0.52442677 0.28065071 0.75454492 -197.54441 0 743500 -197.54441 -197.54441 0.10110585 -0.069091229 0.50801608 -0.13560731 -197.54441 0 743600 -197.54441 -197.54441 0.023985975 0.0062761385 0.029677489 0.036004297 -197.54441 0 743700 -197.54441 -197.54441 0.052931349 0.071989597 -0.010848594 0.097653043 -197.54441 0 743800 -197.54441 -197.54441 0.00013381032 -0.003574454 -0.0025440116 0.0065198965 -197.54441 0 743900 -197.54441 -197.54441 3.6833214e-05 8.0923641e-05 4.4015354e-05 -1.4439351e-05 -197.54441 0 744000 -197.54441 -197.54441 -4.6301738e-10 5.6923031e-08 3.8712937e-08 -9.702502e-08 -197.54441 0 744100 -197.54441 -197.54441 1.5934512e-09 5.1819846e-09 -1.2807923e-08 1.2406292e-08 -197.54441 0 744200 -197.54441 -197.54441 -1.2628144e-09 -2.7627652e-09 7.4895165e-10 -1.7746297e-09 -197.54441 0 744263 -197.54441 -197.54441 1.1911247e-09 1.9415858e-09 -1.3080263e-09 2.9398146e-09 -197.54441 0 Loop time of 20.0207 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.544380957 -197.544406041 -197.544406041 Force two-norm initial, final = 0.0736542 1.2132e-11 Force max component initial, final = 0.071252 9.45567e-12 Final line search alpha, max atom move = 1 9.45567e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.207 | 18.207 | 18.207 | 0.0 | 90.94 Neigh | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.84 Comm | 0.38346 | 0.38346 | 0.38346 | 0.0 | 1.92 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.01 Other | | 1.261 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 744263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744263 -197.55503 -197.55503 9.7792332 16.384456 16.964178 -4.0109345 -197.55503 0 744300 -197.55506 -197.55506 0.17425841 0.32733809 0.32754823 -0.1321111 -197.55506 0 744400 -197.55506 -197.55506 0.18335404 0.3897514 -0.3903196 0.55063033 -197.55506 0 744500 -197.55506 -197.55506 -0.11263856 -0.077088943 -0.10870971 -0.15211704 -197.55506 0 744600 -197.55506 -197.55506 0.074855825 0.12988415 0.057717895 0.036965431 -197.55506 0 744700 -197.55506 -197.55506 -0.0005052921 0.0015933991 -0.0011831054 -0.0019261699 -197.55506 0 744800 -197.55506 -197.55506 -0.0038014293 -0.01023515 0.018444279 -0.019613416 -197.55506 0 744900 -197.55506 -197.55506 -0.00094396597 0.00039220541 -0.0012900751 -0.0019340282 -197.55506 0 744912 -197.55506 -197.55506 -0.0011975309 -0.0019376057 0.00018330546 -0.0018382925 -197.55506 0 Loop time of 10.8088 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.555026479 -197.555058765 -197.555058765 Force two-norm initial, final = 0.0783362 1.03179e-05 Force max component initial, final = 0.0545666 6.2326e-06 Final line search alpha, max atom move = 1 6.2326e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7913 | 9.7913 | 9.7913 | 0.0 | 90.59 Neigh | 0.17071 | 0.17071 | 0.17071 | 0.0 | 1.58 Comm | 0.15268 | 0.15268 | 0.15268 | 0.0 | 1.41 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.16 Other | | 0.6763 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 744912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744912 -197.57813 -197.57813 3.8265263 37.669788 7.2750348 -33.465244 -197.57813 0 745000 -197.57832 -197.57832 -1.2742729 0.16397738 1.857746 -5.844542 -197.57832 0 745100 -197.57833 -197.57833 0.22081599 0.27392391 0.2052087 0.18331535 -197.57833 0 745200 -197.57833 -197.57833 0.51517091 0.5967006 0.14379576 0.80501637 -197.57833 0 745300 -197.57833 -197.57833 0.010319446 0.00099289822 -0.020533851 0.050499292 -197.57833 0 745400 -197.57833 -197.57833 -0.00075820452 5.7673479e-05 0.012305964 -0.014638251 -197.57833 0 745500 -197.57833 -197.57833 -0.0031128107 -0.0082120341 -0.0033105161 0.0021841182 -197.57833 0 745600 -197.57833 -197.57833 -0.0017100606 -0.0027096865 -0.016571041 0.014150546 -197.57833 0 745700 -197.57833 -197.57833 0.009378143 0.0061463092 0.013754118 0.0082340017 -197.57833 0 745800 -197.57833 -197.57833 4.0841454e-06 7.545596e-05 -8.1461428e-05 1.8257904e-05 -197.57833 0 745805 -197.57833 -197.57833 -3.9894221e-07 1.9024358e-06 -3.8128479e-06 7.1358546e-07 -197.57833 0 Loop time of 14.8159 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.57813395 -197.578331473 -197.578331473 Force two-norm initial, final = 0.167009 2.93671e-08 Force max component initial, final = 0.121174 1.22653e-08 Final line search alpha, max atom move = 1 1.22653e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.556 | 13.556 | 13.556 | 0.0 | 91.50 Neigh | 0.23655 | 0.23655 | 0.23655 | 0.0 | 1.60 Comm | 0.29217 | 0.29217 | 0.29217 | 0.0 | 1.97 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.14 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.01 Other | | 0.7087 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 55 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 : 745805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745805 -197.61208 -197.61208 -15.932308 34.265093 1.7494942 -83.811512 -197.61208 0 745900 -197.61262 -197.61262 1.2311335 1.2159891 1.043585 1.4338265 -197.61262 0 746000 -197.61263 -197.61263 0.43126689 -1.1647214 0.67644971 1.7820723 -197.61263 0 746100 -197.61264 -197.61264 0.026592811 0.024857951 -0.025566368 0.08048685 -197.61264 0 746200 -197.61264 -197.61264 -0.017631656 -0.030608444 -0.0063348544 -0.01595167 -197.61264 0 746300 -197.61264 -197.61264 -1.6649886e-05 -1.8672797e-05 -1.6109121e-05 -1.5167739e-05 -197.61264 0 746400 -197.61264 -197.61264 -2.4535465e-09 -5.4364797e-09 -4.0242879e-09 2.1001282e-09 -197.61264 0 746500 -197.61264 -197.61264 1.2952415e-09 -7.4234695e-10 3.187177e-09 1.4408945e-09 -197.61264 0 746600 -197.61264 -197.61264 2.0580531e-09 3.3454507e-09 1.1713207e-09 1.6573878e-09 -197.61264 0 746644 -197.61264 -197.61264 -1.1880642e-09 4.3333369e-10 -4.1363425e-09 1.3881617e-10 -197.61264 0 Loop time of 14.2492 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.612079728 -197.612635605 -197.612635605 Force two-norm initial, final = 0.296109 1.36113e-11 Force max component initial, final = 0.269602 1.33044e-11 Final line search alpha, max atom move = 1 1.33044e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.508 | 12.508 | 12.508 | 0.0 | 87.78 Neigh | 0.63167 | 0.63167 | 0.63167 | 0.0 | 4.43 Comm | 0.27369 | 0.27369 | 0.27369 | 0.0 | 1.92 Output | 0.020613 | 0.020613 | 0.020613 | 0.0 | 0.14 Modify | 0.04229 | 0.04229 | 0.04229 | 0.0 | 0.30 Other | | 0.7727 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746644 -197.65611 -197.65611 -26.113883 39.740258 -7.5287049 -110.5532 -197.65611 0 746700 -197.65714 -197.65714 -0.4886222 0.93075057 1.4263932 -3.8230104 -197.65714 0 746800 -197.65718 -197.65718 -1.8134335 -2.5807059 -4.9766212 2.1170265 -197.65718 0 746900 -197.65719 -197.65719 0.053344877 -0.048176643 -0.15099204 0.35920331 -197.65719 0 747000 -197.65719 -197.65719 -0.36704787 -0.65028539 -0.85776918 0.40691095 -197.65719 0 747100 -197.65719 -197.65719 -0.012279867 0.038999755 -0.065243037 -0.01059632 -197.65719 0 747200 -197.65719 -197.65719 8.6887493e-05 0.0022680774 0.00065738852 -0.0026648035 -197.65719 0 747300 -197.65719 -197.65719 0.0023628414 0.0035999327 0.0033163042 0.00017228728 -197.65719 0 747357 -197.65719 -197.65719 -1.1336307e-05 -6.4634227e-05 -6.3730933e-05 9.4356239e-05 -197.65719 0 Loop time of 12.772 on 1 procs for 713 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.656114591 -197.657188133 -197.657188133 Force two-norm initial, final = 0.38517 6.6192e-07 Force max component initial, final = 0.355577 3.035e-07 Final line search alpha, max atom move = 1 3.035e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 84.83 Neigh | 0.96787 | 0.96787 | 0.96787 | 0.0 | 7.58 Comm | 0.40836 | 0.40836 | 0.40836 | 0.0 | 3.20 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.5594 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747357 -197.70989 -197.70989 -21.122369 62.735633 10.387167 -136.48991 -197.70989 0 747400 -197.71124 -197.71124 -5.3526101 -10.399828 -4.0422731 -1.6157292 -197.71124 0 747500 -197.71137 -197.71137 -4.9185539 -4.9180033 -5.8274885 -4.0101699 -197.71137 0 747600 -197.71141 -197.71141 1.9542068 1.8545435 2.7328601 1.2752167 -197.71141 0 747700 -197.71142 -197.71142 0.10682594 -7.5077669e-05 -0.058807404 0.3793603 -197.71142 0 747800 -197.71142 -197.71142 0.060283839 -0.10743185 0.52441302 -0.23612965 -197.71142 0 747900 -197.71142 -197.71142 0.018658801 0.030518288 0.043135354 -0.01767724 -197.71142 0 748000 -197.71142 -197.71142 0.062980291 0.038091711 0.10010378 0.05074538 -197.71142 0 748100 -197.71142 -197.71142 0.016064083 -0.020119149 0.065197187 0.003114213 -197.71142 0 748200 -197.71142 -197.71142 8.8434717e-05 0.00027942457 0.00049427261 -0.00050839303 -197.71142 0 748300 -197.71142 -197.71142 8.4441516e-06 -1.9840521e-05 4.8289382e-05 -3.1164062e-06 -197.71142 0 748335 -197.71142 -197.71142 -8.5979266e-07 -2.7026912e-07 -9.6348028e-07 -1.3456286e-06 -197.71142 0 Loop time of 18.1122 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.709894489 -197.711417833 -197.711417833 Force two-norm initial, final = 0.491286 2.258e-08 Force max component initial, final = 0.438893 5.31569e-09 Final line search alpha, max atom move = 1 5.31569e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.765 | 14.765 | 14.765 | 0.0 | 81.52 Neigh | 1.9223 | 1.9223 | 1.9223 | 0.0 | 10.61 Comm | 0.27866 | 0.27866 | 0.27866 | 0.0 | 1.54 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.034655 | 0.034655 | 0.034655 | 0.0 | 0.19 Other | | 1.112 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 404 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748335 -197.77152 -197.77152 -30.187996 60.845801 4.515645 -155.92543 -197.77152 0 748400 -197.7734 -197.7734 5.9899624 7.4985719 -7.0112559 17.482571 -197.7734 0 748500 -197.77348 -197.77348 -0.1608792 1.6873434 -0.21668782 -1.9532932 -197.77348 0 748600 -197.77348 -197.77348 0.0038437635 -0.0027453737 0.31256283 -0.29828616 -197.77348 0 748700 -197.77348 -197.77348 -0.0036487536 0.086753155 -0.12409889 0.026399475 -197.77348 0 748800 -197.77348 -197.77348 0.00064348839 0.0048574553 0.0047733567 -0.0077003469 -197.77348 0 748900 -197.77348 -197.77348 -0.0021433728 -0.018567322 0.012376074 -0.00023886977 -197.77348 0 748926 -197.77348 -197.77348 -0.0024009075 -0.0087620334 0.00085721375 0.00070209715 -197.77348 0 Loop time of 10.5405 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77152023 -197.773478396 -197.773478396 Force two-norm initial, final = 0.546878 2.88368e-05 Force max component initial, final = 0.50128 2.81557e-05 Final line search alpha, max atom move = 1 2.81557e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8309 | 8.8309 | 8.8309 | 0.0 | 83.78 Neigh | 0.76306 | 0.76306 | 0.76306 | 0.0 | 7.24 Comm | 0.28546 | 0.28546 | 0.28546 | 0.0 | 2.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 0.6596 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 Neighbor list builds = 173 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 : 748926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748926 -197.83917 -197.83917 -44.525555 51.86634 4.2185061 -189.66151 -197.83917 0 749000 -197.84171 -197.84171 -2.2131424 -0.48734159 -0.9452812 -5.2068045 -197.84171 0 749100 -197.8418 -197.8418 0.045402213 1.15536 2.0530722 -3.0722256 -197.8418 0 749200 -197.84182 -197.84182 -3.1238463 -3.1603521 -3.5550763 -2.6561104 -197.84182 0 749300 -197.84182 -197.84182 0.046096897 -0.12777146 0.077154493 0.18890765 -197.84182 0 749400 -197.84182 -197.84182 0.23685544 0.11661025 -0.16906371 0.76301978 -197.84182 0 749500 -197.84182 -197.84182 0.084776767 0.11571581 0.011649023 0.12696547 -197.84182 0 749600 -197.84182 -197.84182 0.23396906 0.35930235 0.16383165 0.17877318 -197.84182 0 749700 -197.84182 -197.84182 0.023469663 0.070005497 0.050515466 -0.050111975 -197.84182 0 749800 -197.84182 -197.84182 -0.024847647 -0.045130034 -0.024360028 -0.0050528782 -197.84182 0 749900 -197.84182 -197.84182 -0.053613325 -0.061106014 -0.010402603 -0.089331358 -197.84182 0 750000 -197.84182 -197.84182 -0.00070784141 0.0011897644 0.0046035144 -0.007916803 -197.84182 0 750100 -197.84182 -197.84182 -0.00010217587 0.00036733032 -0.00010094952 -0.0005729084 -197.84182 0 750200 -197.84182 -197.84182 -6.8654014e-07 -4.086541e-06 2.1816915e-06 -1.5477099e-07 -197.84182 0 750300 -197.84182 -197.84182 -2.1315537e-08 4.968363e-08 -1.7522393e-07 6.1593691e-08 -197.84182 0 750400 -197.84182 -197.84182 -3.2033346e-09 -5.2676454e-10 -7.1863663e-09 -1.8968729e-09 -197.84182 0 750500 -197.84182 -197.84182 -7.3230813e-09 -2.5432197e-09 -1.6005298e-08 -3.4207258e-09 -197.84182 0 750530 -197.84182 -197.84182 -3.8891913e-09 -1.6396824e-08 1.7642552e-09 2.9649945e-09 -197.84182 0 Loop time of 27.5199 on 1 procs for 1604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.839167206 -197.841824541 -197.841824541 Force two-norm initial, final = 0.641312 5.54003e-11 Force max component initial, final = 0.609593 5.26721e-11 Final line search alpha, max atom move = 1 5.26721e-11 Iterations, force evaluations = 1604 3208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.917 | 23.917 | 23.917 | 0.0 | 86.91 Neigh | 1.5522 | 1.5522 | 1.5522 | 0.0 | 5.64 Comm | 0.57373 | 0.57373 | 0.57373 | 0.0 | 2.08 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.0032825 | 0.0032825 | 0.0032825 | 0.0 | 0.01 Other | | 1.473 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23417 ave 23417 max 23417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23417 Ave neighs/atom = 201.871 Neighbor list builds = 332 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750530 -197.91089 -197.91089 -45.773285 50.675109 8.0139728 -196.00894 -197.91089 0 750600 -197.91361 -197.91361 8.544365 8.5675936 -5.7404632 22.805965 -197.91361 0 750700 -197.91377 -197.91377 -0.1371505 -0.73213333 -2.1281104 2.4487923 -197.91377 0 750800 -197.9138 -197.9138 2.1720442 0.92029496 1.9804665 3.6153712 -197.9138 0 750900 -197.91381 -197.91381 -0.39958631 -0.11244652 -0.30608337 -0.78022905 -197.91381 0 751000 -197.91381 -197.91381 -0.096799021 -0.055663739 -0.49172257 0.25698925 -197.91381 0 751100 -197.91381 -197.91381 0.070903534 0.041169679 0.28604279 -0.11450187 -197.91381 0 751200 -197.91381 -197.91381 0.018568017 -0.094435748 -0.046765759 0.19690556 -197.91381 0 751300 -197.91381 -197.91381 -0.013736283 -0.019358464 -0.026949615 0.0050992292 -197.91381 0 751400 -197.91381 -197.91381 -4.0333288e-05 0.0006910872 -0.00064056061 -0.00017152645 -197.91381 0 751500 -197.91381 -197.91381 4.4031371e-05 6.3577112e-05 3.5382111e-05 3.3134891e-05 -197.91381 0 751600 -197.91381 -197.91381 3.4217518e-07 -1.6733688e-06 1.7476933e-06 9.5220105e-07 -197.91381 0 751690 -197.91381 -197.91381 8.3809292e-09 1.0055606e-08 1.0128848e-08 4.9583337e-09 -197.91381 0 Loop time of 20.6255 on 1 procs for 1160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.910888125 -197.913806471 -197.913806471 Force two-norm initial, final = 0.66075 5.41431e-11 Force max component initial, final = 0.629788 3.25348e-11 Final line search alpha, max atom move = 1 3.25348e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.524 | 17.524 | 17.524 | 0.0 | 84.96 Neigh | 1.3504 | 1.3504 | 1.3504 | 0.0 | 6.55 Comm | 0.44201 | 0.44201 | 0.44201 | 0.0 | 2.14 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.022713 | 0.022713 | 0.022713 | 0.0 | 0.11 Other | | 1.286 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 328 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751690 -197.98386 -197.98386 -37.150562 53.694102 18.059226 -183.20501 -197.98386 0 751700 -197.98568 -197.98568 19.969336 49.590707 -59.266992 69.584292 -197.98568 0 751800 -197.98656 -197.98656 -1.069988 -2.8269524 0.9168529 -1.2998644 -197.98656 0 751900 -197.98662 -197.98662 0.11095127 1.3800299 -0.33775173 -0.70942436 -197.98662 0 752000 -197.98663 -197.98663 -0.3518681 -0.48755521 -0.51104454 -0.057004536 -197.98663 0 752100 -197.98663 -197.98663 0.0064048409 -0.0095218038 0.0040597182 0.024676608 -197.98663 0 752200 -197.98663 -197.98663 -0.0010629614 -0.0009457303 -0.0011942965 -0.0010488573 -197.98663 0 752300 -197.98663 -197.98663 2.0491291e-06 1.3065206e-06 2.5482675e-06 2.2925992e-06 -197.98663 0 752400 -197.98663 -197.98663 -9.9476841e-08 3.0923808e-07 2.5192803e-07 -8.5959664e-07 -197.98663 0 752500 -197.98663 -197.98663 2.0048262e-08 -1.1951866e-09 4.284227e-08 1.8497704e-08 -197.98663 0 752599 -197.98663 -197.98663 3.1884837e-10 1.0614129e-10 7.670455e-10 8.335832e-11 -197.98663 0 Loop time of 15.615 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.983860073 -197.986627646 -197.986627646 Force two-norm initial, final = 0.62594 2.99994e-12 Force max component initial, final = 0.588443 2.463e-12 Final line search alpha, max atom move = 1 2.463e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 88.01 Neigh | 0.728 | 0.728 | 0.728 | 0.0 | 4.66 Comm | 0.26732 | 0.26732 | 0.26732 | 0.0 | 1.71 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.14 Other | | 0.8539 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 163 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752599 -198.05348 -198.05348 -35.553922 48.689289 17.854503 -173.20556 -198.05348 0 752600 -198.05365 -198.05365 22.18966 31.414352 20.248023 14.906604 -198.05365 0 752700 -198.0559 -198.0559 2.3190316 6.1328522 1.0315462 -0.20730365 -198.0559 0 752800 -198.05596 -198.05596 2.1568932 3.4439862 2.5204421 0.50625124 -198.05596 0 752900 -198.05597 -198.05597 -0.7417768 -0.96568581 -0.80943326 -0.45021134 -198.05597 0 753000 -198.05598 -198.05598 -0.085597247 0.10889012 0.17507443 -0.54075629 -198.05598 0 753100 -198.05598 -198.05598 -0.23581905 -0.30876791 0.024716668 -0.42340591 -198.05598 0 753200 -198.05598 -198.05598 0.0067557547 -0.068576065 0.04449981 0.044343519 -198.05598 0 753300 -198.05598 -198.05598 -0.001794169 -0.0025376179 -0.0020244462 -0.00082044298 -198.05598 0 753378 -198.05598 -198.05598 1.6734039e-07 -7.204105e-07 -2.4430394e-07 1.4667356e-06 -198.05598 0 Loop time of 14.6205 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.05347596 -198.055981918 -198.055981918 Force two-norm initial, final = 0.590106 5.03623e-08 Force max component initial, final = 0.556155 1.06356e-08 Final line search alpha, max atom move = 0.5 5.3178e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.94 | 11.94 | 11.94 | 0.0 | 81.67 Neigh | 1.707 | 1.707 | 1.707 | 0.0 | 11.68 Comm | 0.42087 | 0.42087 | 0.42087 | 0.0 | 2.88 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.12 Other | | 0.5342 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 364 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753378 -198.11592 -198.11592 -23.45438 40.196229 27.384857 -137.94423 -198.11592 0 753400 -198.11747 -198.11747 -7.1823129 2.7504877 -4.6373791 -19.660047 -198.11747 0 753500 -198.11768 -198.11768 2.6284137 6.6776384 0.79008461 0.41751808 -198.11768 0 753600 -198.11772 -198.11772 0.96598613 1.2511324 0.93059159 0.71623445 -198.11772 0 753700 -198.11773 -198.11773 0.071652558 0.10852533 0.081927978 0.024504364 -198.11773 0 753800 -198.11773 -198.11773 -0.36681618 0.13070899 -0.66979831 -0.56135922 -198.11773 0 753900 -198.11773 -198.11773 -0.018752441 -0.02281487 -0.073761255 0.040318801 -198.11773 0 754000 -198.11773 -198.11773 -0.0075057012 -0.0040704874 -0.017720904 -0.00072571208 -198.11773 0 754100 -198.11773 -198.11773 1.9629615e-05 -5.8198983e-06 0.00033334631 -0.00026863757 -198.11773 0 754189 -198.11773 -198.11773 -6.6590855e-05 -6.6682061e-05 -7.2935696e-05 -6.0154808e-05 -198.11773 0 Loop time of 14.876 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.115919026 -198.117732932 -198.117732932 Force two-norm initial, final = 0.478481 3.71597e-07 Force max component initial, final = 0.442822 2.34087e-07 Final line search alpha, max atom move = 1 2.34087e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.471 | 12.471 | 12.471 | 0.0 | 83.83 Neigh | 1.2734 | 1.2734 | 1.2734 | 0.0 | 8.56 Comm | 0.34928 | 0.34928 | 0.34928 | 0.0 | 2.35 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.01 Other | | 0.7801 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 299 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754189 -198.16648 -198.16648 -30.573352 6.5140242 24.647729 -122.88181 -198.16648 0 754200 -198.16745 -198.16745 3.5650784 -14.832664 -2.804528 28.332427 -198.16745 0 754300 -198.16778 -198.16778 -1.7667313 0.019691974 3.9582129 -9.2780986 -198.16778 0 754400 -198.1678 -198.1678 0.17778452 -0.051269065 0.10350819 0.48111444 -198.1678 0 754500 -198.1678 -198.1678 0.11265757 0.34684692 0.18149878 -0.19037299 -198.1678 0 754600 -198.1678 -198.1678 0.0011991173 0.0046187174 0.0016182246 -0.00263959 -198.1678 0 754609 -198.1678 -198.1678 -0.0051859656 0.012991416 -0.01091533 -0.017633983 -198.1678 0 Loop time of 7.78423 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.16647652 -198.167803625 -198.167803625 Force two-norm initial, final = 0.409971 8.65861e-05 Force max component initial, final = 0.394397 5.66065e-05 Final line search alpha, max atom move = 1 5.66065e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.461 | 6.461 | 6.461 | 0.0 | 83.00 Neigh | 0.75949 | 0.75949 | 0.75949 | 0.0 | 9.76 Comm | 0.18719 | 0.18719 | 0.18719 | 0.0 | 2.40 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.01 Other | | 0.3755 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 172 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754609 -198.20223 -198.20223 -24.292164 -20.649845 32.270076 -84.496724 -198.20223 0 754700 -198.20287 -198.20287 0.99790006 1.8313818 2.2429937 -1.0806753 -198.20287 0 754800 -198.20289 -198.20289 0.36480781 0.27024294 0.35315439 0.47102608 -198.20289 0 754900 -198.20289 -198.20289 -0.29044239 -0.033059285 -0.50634618 -0.33192171 -198.20289 0 755000 -198.20289 -198.20289 0.0038167618 0.017737786 -0.018822906 0.012535405 -198.20289 0 755100 -198.20289 -198.20289 0.0033111843 0.003471495 -0.00065547947 0.0071175374 -198.20289 0 755200 -198.20289 -198.20289 8.2523018e-05 8.6894605e-05 0.00012179297 3.8881476e-05 -198.20289 0 755300 -198.20289 -198.20289 5.2609221e-06 5.7098526e-05 -3.89077e-05 -2.4080601e-06 -198.20289 0 755400 -198.20289 -198.20289 -8.2910028e-09 -7.1356773e-09 -6.4872134e-09 -1.1250118e-08 -198.20289 0 755500 -198.20289 -198.20289 -3.7182055e-10 -5.5026559e-09 -1.3812465e-08 1.8199659e-08 -198.20289 0 755600 -198.20289 -198.20289 1.2010382e-09 1.0723094e-09 1.3204095e-09 1.2103959e-09 -198.20289 0 755700 -198.20289 -198.20289 -9.6065431e-11 -8.6723839e-11 -2.3636881e-10 3.4896358e-11 -198.20289 0 755728 -198.20289 -198.20289 4.223398e-12 -1.1893169e-10 -1.1908652e-10 2.506884e-10 -198.20289 0 Loop time of 19.1844 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20222768 -198.202893685 -198.202893685 Force two-norm initial, final = 0.302611 1.31249e-12 Force max component initial, final = 0.271144 8.04515e-13 Final line search alpha, max atom move = 1 8.04515e-13 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.91 | 16.91 | 16.91 | 0.0 | 88.14 Neigh | 0.91185 | 0.91185 | 0.91185 | 0.0 | 4.75 Comm | 0.45813 | 0.45813 | 0.45813 | 0.0 | 2.39 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.01 Other | | 0.9021 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755728 -198.22146 -198.22146 -11.486596 -37.131055 43.990217 -41.31895 -198.22146 0 755800 -198.22166 -198.22166 -0.41669012 -0.91339662 -1.4023459 1.0656722 -198.22166 0 755900 -198.22166 -198.22166 -0.013839023 -0.11886052 0.017283639 0.060059815 -198.22166 0 756000 -198.22166 -198.22166 0.097074866 0.0048703033 0.13505407 0.15130022 -198.22166 0 756100 -198.22166 -198.22166 0.0030441036 -0.017150353 -0.0004168459 0.02669951 -198.22166 0 756200 -198.22166 -198.22166 0.00066213758 0.00096411856 0.00055551963 0.00046677456 -198.22166 0 756300 -198.22166 -198.22166 5.0319421e-07 -4.7564663e-06 5.5920315e-06 6.7401745e-07 -198.22166 0 756400 -198.22166 -198.22166 -4.0869914e-08 1.7237844e-07 -6.538484e-07 3.5886022e-07 -198.22166 0 756500 -198.22166 -198.22166 -1.346035e-09 -2.7880373e-09 1.823866e-09 -3.0739338e-09 -198.22166 0 756600 -198.22166 -198.22166 -3.3616368e-09 -4.898196e-09 8.0093627e-10 -5.9876505e-09 -198.22166 0 756700 -198.22166 -198.22166 4.0861803e-10 -2.3026924e-10 4.104973e-10 1.045626e-09 -198.22166 0 756756 -198.22166 -198.22166 8.2395966e-10 2.32288e-09 -4.9091017e-10 6.3990917e-10 -198.22166 0 Loop time of 17.1076 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221464205 -198.221661315 -198.221661315 Force two-norm initial, final = 0.229157 8.40987e-12 Force max component initial, final = 0.14114 7.4534e-12 Final line search alpha, max atom move = 1 7.4534e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.459 | 15.459 | 15.459 | 0.0 | 90.36 Neigh | 0.25933 | 0.25933 | 0.25933 | 0.0 | 1.52 Comm | 0.33942 | 0.33942 | 0.33942 | 0.0 | 1.98 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.018339 | 0.018339 | 0.018339 | 0.0 | 0.11 Other | | 1.031 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 Neighbor list builds = 49 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 : 756756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756756 -198.22369 -198.22369 -1.1923086 -51.557305 51.671685 -3.691305 -198.22369 0 756800 -198.22374 -198.22374 -0.063699366 0.25488701 0.037589527 -0.48357463 -198.22374 0 756900 -198.22374 -198.22374 -0.16862048 -0.43274624 -0.38954225 0.31642704 -198.22374 0 757000 -198.22374 -198.22374 0.29402078 0.23619137 0.27739623 0.36847475 -198.22374 0 757100 -198.22374 -198.22374 -0.059349455 0.0038340984 0.051807069 -0.23368953 -198.22374 0 757200 -198.22374 -198.22374 -0.0057697193 0.004746006 -0.007815318 -0.014239846 -198.22374 0 757300 -198.22374 -198.22374 -0.0029147232 -0.00075943028 0.0019964022 -0.0099811416 -198.22374 0 757390 -198.22374 -198.22374 -0.0063249552 -0.0065594006 -0.0045632224 -0.0078522427 -198.22374 0 Loop time of 10.4502 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 = -198.223692023 -198.22374203 -198.22374203 Force two-norm initial, final = 0.234589 4.73491e-05 Force max component initial, final = 0.165773 2.51917e-05 Final line search alpha, max atom move = 1 2.51917e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5718 | 9.5718 | 9.5718 | 0.0 | 91.59 Neigh | 0.040848 | 0.040848 | 0.040848 | 0.0 | 0.39 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 1.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.01 Other | | 0.6495 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23309 ave 23309 max 23309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23309 Ave neighs/atom = 200.94 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 : 757390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757390 -198.2109 -198.2109 5.4161811 -66.911394 54.210558 28.949379 -198.2109 0 757400 -198.21102 -198.21102 3.0848667 11.995799 -4.0818548 1.3406563 -198.21102 0 757500 -198.21105 -198.21105 0.40732144 0.35059872 0.81095827 0.060407323 -198.21105 0 757600 -198.21105 -198.21105 -0.12621979 -0.032531624 -0.19610709 -0.15002065 -198.21105 0 757700 -198.21105 -198.21105 -0.073828858 -0.018275355 -0.15021022 -0.053000995 -198.21105 0 757800 -198.21105 -198.21105 0.004016937 0.0064201884 0.0045897781 0.0010408444 -198.21105 0 757900 -198.21105 -198.21105 -0.00019827153 -0.00044736043 -0.00077982658 0.00063237242 -198.21105 0 758000 -198.21105 -198.21105 -0.00012092879 -0.00015099544 -0.00013191715 -7.9873786e-05 -198.21105 0 758100 -198.21105 -198.21105 2.5156184e-05 2.6041682e-05 2.4510273e-05 2.4916598e-05 -198.21105 0 758143 -198.21105 -198.21105 -9.7296292e-09 4.3015298e-07 -2.5140325e-07 -2.0793861e-07 -198.21105 0 Loop time of 12.5011 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.210902811 -198.211046944 -198.211046944 Force two-norm initial, final = 0.292209 3.9943e-09 Force max component initial, final = 0.214664 1.38048e-09 Final line search alpha, max atom move = 1 1.38048e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 91.07 Neigh | 0.18774 | 0.18774 | 0.18774 | 0.0 | 1.50 Comm | 0.23483 | 0.23483 | 0.23483 | 0.0 | 1.88 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.01 Other | | 0.6915 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 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 : 758143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758143 -198.18674 -198.18674 4.5000009 -88.833487 54.266058 48.067432 -198.18674 0 758200 -198.18705 -198.18705 -1.1307408 -2.1137223 -1.0873139 -0.19118627 -198.18705 0 758300 -198.18706 -198.18706 0.32115861 0.48152181 0.015500789 0.46645323 -198.18706 0 758400 -198.18706 -198.18706 -0.16376807 -0.017047145 -0.13335123 -0.34090583 -198.18706 0 758500 -198.18706 -198.18706 0.0017805698 0.018059183 -0.097804508 0.085087034 -198.18706 0 758600 -198.18706 -198.18706 -0.0060076749 -0.0050585201 -0.0083674108 -0.0045970936 -198.18706 0 758662 -198.18706 -198.18706 0.0007483799 -0.00056632508 0.0011366516 0.0016748131 -198.18706 0 Loop time of 8.84208 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186738393 -198.187063779 -198.187063779 Force two-norm initial, final = 0.369634 7.09348e-06 Force max component initial, final = 0.285004 5.37265e-06 Final line search alpha, max atom move = 1 5.37265e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7875 | 7.7875 | 7.7875 | 0.0 | 88.07 Neigh | 0.295 | 0.295 | 0.295 | 0.0 | 3.34 Comm | 0.24143 | 0.24143 | 0.24143 | 0.0 | 2.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.01 Other | | 0.5169 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23241 ave 23241 max 23241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23241 Ave neighs/atom = 200.353 Neighbor list builds = 57 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 : 758662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758662 -198.15549 -198.15549 7.7487306 -93.22723 52.01042 64.463003 -198.15549 0 758700 -198.15596 -198.15596 0.76926778 1.4413257 0.37642863 0.49004901 -198.15596 0 758800 -198.15599 -198.15599 0.96625943 1.7300873 -1.4259098 2.5946008 -198.15599 0 758900 -198.15599 -198.15599 -0.39014332 -0.030455952 -1.0001466 -0.13982745 -198.15599 0 759000 -198.15599 -198.15599 0.020929002 0.053284339 -0.062692565 0.072195234 -198.15599 0 759100 -198.15599 -198.15599 -0.0057898338 -0.0065310754 -0.0072865622 -0.0035518638 -198.15599 0 759200 -198.15599 -198.15599 -0.00023441403 -0.0004301984 -6.475127e-05 -0.00020829243 -198.15599 0 759268 -198.15599 -198.15599 -1.5184389e-06 1.6160364e-06 -3.336831e-06 -2.8345221e-06 -198.15599 0 Loop time of 10.3173 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155490169 -198.15599448 -198.15599448 Force two-norm initial, final = 0.40288 1.74866e-08 Force max component initial, final = 0.299109 1.07037e-08 Final line search alpha, max atom move = 1 1.07037e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.249 | 9.249 | 9.249 | 0.0 | 89.65 Neigh | 0.40001 | 0.40001 | 0.40001 | 0.0 | 3.88 Comm | 0.22244 | 0.22244 | 0.22244 | 0.0 | 2.16 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.01 Other | | 0.4444 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 759268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759268 -198.12115 -198.12115 15.380645 -79.672727 47.649346 78.165315 -198.12115 0 759300 -198.12173 -198.12173 -10.526977 -12.905192 -8.1573218 -10.518417 -198.12173 0 759400 -198.12177 -198.12177 -0.014624489 -0.018472253 0.043810306 -0.06921152 -198.12177 0 759500 -198.12177 -198.12177 -0.0295452 -0.025143602 -0.0094738831 -0.054018116 -198.12177 0 759600 -198.12177 -198.12177 0.002881361 0.012083837 0.0061316405 -0.0095713942 -198.12177 0 759700 -198.12177 -198.12177 -0.0020902133 -0.0022940738 -0.0012255927 -0.0027509733 -198.12177 0 759780 -198.12177 -198.12177 0.00017037732 0.00019878089 0.00017544706 0.000136904 -198.12177 0 Loop time of 8.82304 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.121154729 -198.121768213 -198.121768213 Force two-norm initial, final = 0.392957 9.61164e-07 Force max component initial, final = 0.255634 6.38075e-07 Final line search alpha, max atom move = 1 6.38075e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7515 | 7.7515 | 7.7515 | 0.0 | 87.86 Neigh | 0.32037 | 0.32037 | 0.32037 | 0.0 | 3.63 Comm | 0.22604 | 0.22604 | 0.22604 | 0.0 | 2.56 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.01 Other | | 0.5239 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 759780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759780 -198.08763 -198.08763 33.309779 -44.312409 52.790796 91.450951 -198.08763 0 759800 -198.08818 -198.08818 1.2729688 -4.30469 0.075978353 8.0476181 -198.08818 0 759900 -198.08831 -198.08831 -1.0024789 -0.93476822 -3.7764325 1.703764 -198.08831 0 760000 -198.08832 -198.08832 -0.13189511 -0.17244068 -0.04687546 -0.1763692 -198.08832 0 760100 -198.08832 -198.08832 0.042943347 -0.044978454 0.13688561 0.036922886 -198.08832 0 760200 -198.08832 -198.08832 0.17635901 0.32101604 0.10318784 0.10487316 -198.08832 0 760300 -198.08832 -198.08832 0.0081923793 0.0015376711 0.0094309045 0.013608562 -198.08832 0 760400 -198.08832 -198.08832 0.0014620788 0.002509131 0.0013219904 0.00055511485 -198.08832 0 760500 -198.08832 -198.08832 0.0013472708 0.0014867235 0.0002726355 0.0022824535 -198.08832 0 760600 -198.08832 -198.08832 -2.7247266e-07 -1.3097983e-07 -1.8344031e-07 -5.0299783e-07 -198.08832 0 760602 -198.08832 -198.08832 6.1464766e-11 -2.5344395e-08 2.7504733e-08 -1.9759433e-09 -198.08832 0 Loop time of 14.1676 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087627009 -198.088320146 -198.088320146 Force two-norm initial, final = 0.371573 1.93401e-10 Force max component initial, final = 0.293454 8.82619e-11 Final line search alpha, max atom move = 1 8.82619e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.471 | 12.471 | 12.471 | 0.0 | 88.02 Neigh | 0.67307 | 0.67307 | 0.67307 | 0.0 | 4.75 Comm | 0.22613 | 0.22613 | 0.22613 | 0.0 | 1.60 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.01 Other | | 0.7959 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 Neighbor list builds = 159 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 : 760602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760602 -198.05844 -198.05844 19.339143 -57.57833 40.722382 74.873377 -198.05844 0 760700 -198.05895 -198.05895 -5.3393371 -2.749583 -4.8125758 -8.4558527 -198.05895 0 760800 -198.05896 -198.05896 0.46723002 0.92044718 0.18289623 0.29834665 -198.05896 0 760900 -198.05896 -198.05896 -0.1241859 -0.15777063 -0.09646123 -0.11832584 -198.05896 0 761000 -198.05896 -198.05896 0.00059881123 -0.0032498041 0.0025217766 0.0025244612 -198.05896 0 761100 -198.05896 -198.05896 -2.6106006e-05 -6.6737705e-06 -2.5994034e-05 -4.5650215e-05 -198.05896 0 761166 -198.05896 -198.05896 2.1551988e-05 9.8647786e-05 5.2197702e-05 -8.6189526e-05 -198.05896 0 Loop time of 9.70804 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.058441973 -198.058963315 -198.058963315 Force two-norm initial, final = 0.333431 4.56217e-07 Force max component initial, final = 0.240309 3.16728e-07 Final line search alpha, max atom move = 1 3.16728e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4743 | 8.4743 | 8.4743 | 0.0 | 87.29 Neigh | 0.46629 | 0.46629 | 0.46629 | 0.0 | 4.80 Comm | 0.2053 | 0.2053 | 0.2053 | 0.0 | 2.11 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.5608 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 761166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761166 -198.03565 -198.03565 7.3585673 -54.060165 22.690178 53.445689 -198.03565 0 761200 -198.03589 -198.03589 7.6107654 11.175911 5.5865329 6.0698523 -198.03589 0 761300 -198.03591 -198.03591 0.3695878 0.33587448 0.65189852 0.12099041 -198.03591 0 761400 -198.03592 -198.03592 -0.049542019 0.24681388 0.12515293 -0.52059287 -198.03592 0 761500 -198.03592 -198.03592 -0.006928844 0.010762847 -0.0075236796 -0.0240257 -198.03592 0 761600 -198.03592 -198.03592 2.1850435e-05 0.00069849841 -0.00077233584 0.00013938873 -198.03592 0 761700 -198.03592 -198.03592 1.344859e-06 -1.0021494e-06 1.8600941e-06 3.1766322e-06 -198.03592 0 761754 -198.03592 -198.03592 2.2172622e-07 2.6850049e-07 1.6412622e-07 2.3255196e-07 -198.03592 0 Loop time of 9.92256 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.035645828 -198.035915643 -198.035915643 Force two-norm initial, final = 0.257125 1.94534e-09 Force max component initial, final = 0.173536 8.6212e-10 Final line search alpha, max atom move = 1 8.6212e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0412 | 9.0412 | 9.0412 | 0.0 | 91.12 Neigh | 0.14083 | 0.14083 | 0.14083 | 0.0 | 1.42 Comm | 0.26508 | 0.26508 | 0.26508 | 0.0 | 2.67 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.01 Other | | 0.474 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 761754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761754 -198.02134 -198.02134 12.235714 -23.215143 15.853016 44.06927 -198.02134 0 761800 -198.02149 -198.02149 0.80536463 -2.4658644 -0.1995124 5.0814707 -198.02149 0 761900 -198.02151 -198.02151 -0.39363386 0.0045429897 0.013504901 -1.1989495 -198.02151 0 762000 -198.02151 -198.02151 -0.91494939 -0.42913683 -0.56065261 -1.7550587 -198.02151 0 762100 -198.02151 -198.02151 -0.6053586 -0.4133867 -0.38533222 -1.0173569 -198.02151 0 762200 -198.02151 -198.02151 0.02920942 -0.25309076 0.1738024 0.16691662 -198.02151 0 762300 -198.02151 -198.02151 -0.00041525997 -0.0004620571 0.00072462483 -0.0015083476 -198.02151 0 762400 -198.02151 -198.02151 0.00012506414 0.00032256531 0.00041649759 -0.00036387047 -198.02151 0 762500 -198.02151 -198.02151 -1.4603378e-06 1.8729453e-05 -2.0060727e-05 -3.0497391e-06 -198.02151 0 762600 -198.02151 -198.02151 -1.5081456e-09 -2.2481173e-09 -1.2788555e-09 -9.9746418e-10 -198.02151 0 762642 -198.02151 -198.02151 4.2098296e-09 2.4265208e-09 3.5981843e-09 6.6047838e-09 -198.02151 0 Loop time of 14.9368 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.021343777 -198.021513656 -198.021513656 Force two-norm initial, final = 0.169575 2.94329e-11 Force max component initial, final = 0.141472 2.1202e-11 Final line search alpha, max atom move = 1 2.1202e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.4 | 13.4 | 13.4 | 0.0 | 89.71 Neigh | 0.48428 | 0.48428 | 0.48428 | 0.0 | 3.24 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 1.75 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 0.7891 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 86 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 : 762642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762642 -198.01637 -198.01637 1.8057067 -15.301997 5.7607759 14.958341 -198.01637 0 762700 -198.01639 -198.01639 0.35452082 0.24077026 0.43775854 0.38503366 -198.01639 0 762800 -198.01639 -198.01639 -0.25987946 -0.29266921 -0.28418479 -0.20278437 -198.01639 0 762900 -198.01639 -198.01639 -0.084720843 0.015594674 -0.019088973 -0.25066823 -198.01639 0 763000 -198.01639 -198.01639 0.37254693 0.43065632 0.35632893 0.33065555 -198.01639 0 763100 -198.01639 -198.01639 -0.0013973534 0.0084190373 -0.0023838516 -0.010227246 -198.01639 0 763200 -198.01639 -198.01639 -1.931151e-05 -3.7218876e-06 -0.00025891222 0.00020469958 -198.01639 0 763208 -198.01639 -198.01639 -0.00015057202 -9.8880434e-05 -0.00026569209 -8.7143531e-05 -198.01639 0 Loop time of 9.37976 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.016370859 -198.016394505 -198.016394505 Force two-norm initial, final = 0.0719308 1.09962e-06 Force max component initial, final = 0.0491286 8.5302e-07 Final line search alpha, max atom move = 1 8.5302e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6813 | 8.6813 | 8.6813 | 0.0 | 92.55 Neigh | 0.049491 | 0.049491 | 0.049491 | 0.0 | 0.53 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 1.79 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.01 Other | | 0.4797 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 763208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763208 -198.01955 -198.01955 7.487546 8.4829983 -1.9304083 15.910048 -198.01955 0 763300 -198.01957 -198.01957 0.54101072 1.4198934 0.77067677 -0.56753801 -198.01957 0 763400 -198.01958 -198.01958 -0.0024565612 0.46170293 0.036896643 -0.50596926 -198.01958 0 763500 -198.01958 -198.01958 0.001002314 0.026839601 -0.030826536 0.0069938767 -198.01958 0 763600 -198.01958 -198.01958 -6.5792696e-05 -0.00087597326 0.0013716659 -0.00069307078 -198.01958 0 763700 -198.01958 -198.01958 -0.0001994579 -0.00023624076 -0.00016747143 -0.00019466152 -198.01958 0 763800 -198.01958 -198.01958 -1.1287474e-07 9.4222133e-07 -8.299586e-06 7.0187404e-06 -198.01958 0 763900 -198.01958 -198.01958 1.8486893e-10 3.0250257e-09 5.6846401e-10 -3.0388829e-09 -198.01958 0 764000 -198.01958 -198.01958 -8.5485573e-09 1.7007326e-09 -1.6322574e-08 -1.1023831e-08 -198.01958 0 764044 -198.01958 -198.01958 -1.4162755e-09 -1.5317966e-09 -1.6661472e-09 -1.0508828e-09 -198.01958 0 Loop time of 13.8839 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.019545976 -198.019577398 -198.019577398 Force two-norm initial, final = 0.0586294 8.47654e-12 Force max component initial, final = 0.0510815 5.34977e-12 Final line search alpha, max atom move = 1 5.34977e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 90.95 Neigh | 0.20571 | 0.20571 | 0.20571 | 0.0 | 1.48 Comm | 0.27532 | 0.27532 | 0.27532 | 0.0 | 1.98 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0016947 | 0.0016947 | 0.0016947 | 0.0 | 0.01 Other | | 0.7737 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 764044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764044 -198.03119 -198.03119 -11.212516 8.1980579 -16.044558 -25.791049 -198.03119 0 764100 -198.03126 -198.03126 1.8331083 0.052016386 1.9007896 3.5465189 -198.03126 0 764200 -198.03126 -198.03126 0.3553519 0.51558563 0.50371635 0.046753736 -198.03126 0 764300 -198.03126 -198.03126 0.11011213 0.10190531 0.1253506 0.10308048 -198.03126 0 764400 -198.03126 -198.03126 -0.0034146823 -0.014491085 -0.12467802 0.12892506 -198.03126 0 764500 -198.03126 -198.03126 0.00055526866 -0.0057286052 0.0044215219 0.0029728892 -198.03126 0 764600 -198.03126 -198.03126 0.0001087423 0.00015763998 7.6134715e-05 9.2452202e-05 -198.03126 0 764700 -198.03126 -198.03126 1.9202074e-07 1.8154349e-07 2.3261171e-07 1.6190703e-07 -198.03126 0 764748 -198.03126 -198.03126 -1.7184159e-09 -1.7054408e-08 -8.9291704e-09 2.082833e-08 -198.03126 0 Loop time of 11.9604 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031186828 -198.031262549 -198.031262549 Force two-norm initial, final = 0.103003 9.77009e-11 Force max component initial, final = 0.0828096 6.68746e-11 Final line search alpha, max atom move = 1 6.68746e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 89.76 Neigh | 0.28201 | 0.28201 | 0.28201 | 0.0 | 2.36 Comm | 0.25547 | 0.25547 | 0.25547 | 0.0 | 2.14 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.6853 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 61 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 : 764748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764748 -198.05171 -198.05171 -6.3829097 41.928127 -24.850839 -36.226016 -198.05171 0 764800 -198.05189 -198.05189 0.16193929 1.0319269 -0.16914331 -0.3769657 -198.05189 0 764900 -198.0519 -198.0519 0.059841121 0.16305188 0.0178979 -0.0014264142 -198.0519 0 765000 -198.0519 -198.0519 -0.11877908 -0.042266824 -0.093217451 -0.22085295 -198.0519 0 765100 -198.0519 -198.0519 -0.11538943 -0.6285564 -0.35221409 0.63460221 -198.0519 0 765200 -198.0519 -198.0519 -0.059996726 -0.084769881 -0.047502043 -0.047718253 -198.0519 0 765300 -198.0519 -198.0519 0.002552777 0.0054447576 0.0015906763 0.00062289718 -198.0519 0 765400 -198.0519 -198.0519 -0.00016508304 -0.00028303577 -0.00013615127 -7.6062079e-05 -198.0519 0 765447 -198.0519 -198.0519 -0.00019506343 0.00020399406 -4.4152061e-05 -0.0007450323 -198.0519 0 Loop time of 11.6139 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.051713475 -198.05189907 -198.05189907 Force two-norm initial, final = 0.197168 2.50957e-06 Force max component initial, final = 0.134613 2.39209e-06 Final line search alpha, max atom move = 1 2.39209e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 90.44 Neigh | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.86 Comm | 0.23192 | 0.23192 | 0.23192 | 0.0 | 2.00 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.19 Other | | 0.7563 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765447 -198.07917 -198.07917 -12.480168 52.150505 -29.260897 -60.330112 -198.07917 0 765500 -198.07955 -198.07955 -1.1945775 -2.2910744 -1.0360177 -0.25664026 -198.07955 0 765600 -198.07958 -198.07958 0.034860542 -2.085843 -1.0831377 3.2735623 -198.07958 0 765700 -198.07959 -198.07959 0.27003409 -0.48892583 -0.81663633 2.1156644 -198.07959 0 765800 -198.07959 -198.07959 0.13686775 -0.037590219 0.39873766 0.049455815 -198.07959 0 765900 -198.07959 -198.07959 0.10850986 0.10621577 0.15902984 0.060283975 -198.07959 0 766000 -198.07959 -198.07959 0.011311708 0.0053062656 -0.0064980747 0.035126933 -198.07959 0 766100 -198.07959 -198.07959 0.034142576 0.024873815 0.040614122 0.036939791 -198.07959 0 766200 -198.07959 -198.07959 0.00089942265 0.0058139111 0.0029817469 -0.00609739 -198.07959 0 766300 -198.07959 -198.07959 0.00043796308 0.00060505345 0.00026334655 0.00044548924 -198.07959 0 766400 -198.07959 -198.07959 3.1450334e-06 2.7601086e-05 -3.7352066e-05 1.918608e-05 -198.07959 0 766500 -198.07959 -198.07959 2.9887094e-08 3.9827834e-08 1.115752e-08 3.8675928e-08 -198.07959 0 766600 -198.07959 -198.07959 2.1776459e-08 3.2763232e-08 3.274637e-08 -1.8022519e-10 -198.07959 0 766626 -198.07959 -198.07959 7.6162793e-10 -1.4725357e-09 1.3942494e-09 2.36317e-09 -198.07959 0 Loop time of 20.0811 on 1 procs for 1179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.079165353 -198.079587406 -198.079587406 Force two-norm initial, final = 0.275801 1.14142e-11 Force max component initial, final = 0.193684 7.58738e-12 Final line search alpha, max atom move = 1 7.58738e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.895 | 17.895 | 17.895 | 0.0 | 89.11 Neigh | 0.58591 | 0.58591 | 0.58591 | 0.0 | 2.92 Comm | 0.29287 | 0.29287 | 0.29287 | 0.0 | 1.46 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.038962 | 0.038962 | 0.038962 | 0.0 | 0.19 Other | | 1.268 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 149 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 : 766626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766626 -198.11134 -198.11134 -23.414415 54.646471 -38.652137 -86.237579 -198.11134 0 766700 -198.1119 -198.1119 2.7828568 3.2043998 -0.87189243 6.0160631 -198.1119 0 766800 -198.11195 -198.11195 0.4645116 0.98788633 -1.4766782 1.8823267 -198.11195 0 766900 -198.11195 -198.11195 0.89517257 0.93536497 -0.38864079 2.1387935 -198.11195 0 767000 -198.11195 -198.11195 -0.13367005 -0.2398359 -0.28918077 0.12800652 -198.11195 0 767100 -198.11195 -198.11195 -0.092856871 0.07685866 -0.12509364 -0.23033564 -198.11195 0 767200 -198.11195 -198.11195 0.056710929 -0.037608826 0.047769348 0.15997226 -198.11195 0 767300 -198.11195 -198.11195 -0.0103268 0.0086528678 -0.015843123 -0.023790144 -198.11195 0 767400 -198.11195 -198.11195 0.0017598344 0.0026427612 0.0032718525 -0.0006351104 -198.11195 0 767500 -198.11195 -198.11195 4.7133646e-05 7.1093868e-05 9.4934353e-05 -2.4627283e-05 -198.11195 0 767600 -198.11195 -198.11195 4.7968025e-07 -1.5794634e-07 1.8189731e-06 -2.2198602e-07 -198.11195 0 767700 -198.11195 -198.11195 1.6603919e-07 6.5147245e-08 9.28692e-07 -4.9572168e-07 -198.11195 0 767800 -198.11195 -198.11195 7.3173907e-09 1.6505535e-08 -2.4361229e-09 7.8827596e-09 -198.11195 0 767827 -198.11195 -198.11195 -7.4814043e-10 -7.1532089e-10 -8.5203661e-10 -6.770638e-10 -198.11195 0 Loop time of 20.1344 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.111336159 -198.111954674 -198.111954674 Force two-norm initial, final = 0.353963 6.22572e-12 Force max component initial, final = 0.276834 2.73507e-12 Final line search alpha, max atom move = 1 2.73507e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.876 | 17.876 | 17.876 | 0.0 | 88.78 Neigh | 0.65886 | 0.65886 | 0.65886 | 0.0 | 3.27 Comm | 0.36166 | 0.36166 | 0.36166 | 0.0 | 1.80 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 0.01 Other | | 1.235 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767827 -198.14597 -198.14597 -18.373515 67.199611 -45.392777 -76.927379 -198.14597 0 767900 -198.14654 -198.14654 0.24417921 -2.0159067 0.0051335217 2.7433108 -198.14654 0 768000 -198.14656 -198.14656 1.9311993 2.6234899 2.0620346 1.1080734 -198.14656 0 768100 -198.14656 -198.14656 -0.52091779 -0.30321353 -0.47420715 -0.78533268 -198.14656 0 768200 -198.14656 -198.14656 -0.091308739 -0.061590377 -0.10990492 -0.10243092 -198.14656 0 768300 -198.14656 -198.14656 -0.016384719 -0.0065163225 -0.0035333084 -0.039104525 -198.14656 0 768400 -198.14656 -198.14656 -0.0066574949 -0.013811642 0.0076074921 -0.013768334 -198.14656 0 768500 -198.14656 -198.14656 0.0034978345 0.021373457 -0.0071094089 -0.0037705446 -198.14656 0 768556 -198.14656 -198.14656 0.0020114125 0.0019691769 0.0022425529 0.0018225077 -198.14656 0 Loop time of 12.8934 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145967253 -198.14656182 -198.14656182 Force two-norm initial, final = 0.362415 1.15799e-05 Force max component initial, final = 0.246905 7.1982e-06 Final line search alpha, max atom move = 1 7.1982e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 85.38 Neigh | 1.0604 | 1.0604 | 1.0604 | 0.0 | 8.22 Comm | 0.3181 | 0.3181 | 0.3181 | 0.0 | 2.47 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.5053 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 200 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768556 -198.17869 -198.17869 -14.222392 78.510764 -49.0646 -72.113339 -198.17869 0 768600 -198.17922 -198.17922 -0.15673987 -2.5324438 2.5167925 -0.45456831 -198.17922 0 768700 -198.17924 -198.17924 0.96088133 0.031387367 0.9598565 1.8914001 -198.17924 0 768800 -198.17925 -198.17925 0.10776484 0.037515291 -0.01552827 0.30130751 -198.17925 0 768900 -198.17925 -198.17925 0.060501479 0.10869777 0.036910816 0.035895855 -198.17925 0 769000 -198.17925 -198.17925 0.00033626821 0.0053115389 -0.0030531693 -0.001249565 -198.17925 0 769100 -198.17925 -198.17925 -1.7038237e-06 1.5941861e-05 9.8857903e-06 -3.0939123e-05 -198.17925 0 769200 -198.17925 -198.17925 -2.7820327e-07 -3.8259657e-07 -3.7943021e-07 -7.2583036e-08 -198.17925 0 769300 -198.17925 -198.17925 7.7988851e-10 1.4972879e-09 6.2203949e-09 -5.3780173e-09 -198.17925 0 769400 -198.17925 -198.17925 1.0630015e-09 8.8775713e-10 1.5376e-09 7.6364751e-10 -198.17925 0 769432 -198.17925 -198.17925 -1.4064371e-10 -3.2276757e-10 -2.9410649e-11 -6.9752916e-11 -198.17925 0 Loop time of 14.7743 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178688755 -198.179245761 -198.179245761 Force two-norm initial, final = 0.379743 1.43068e-12 Force max component initial, final = 0.251957 1.03537e-12 Final line search alpha, max atom move = 1 1.03537e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.012 | 13.012 | 13.012 | 0.0 | 88.07 Neigh | 0.48663 | 0.48663 | 0.48663 | 0.0 | 3.29 Comm | 0.40057 | 0.40057 | 0.40057 | 0.0 | 2.71 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.01 Other | | 0.8728 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 769432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769432 -198.2057 -198.2057 -11.450265 77.861175 -52.459908 -59.752062 -198.2057 0 769500 -198.20611 -198.20611 0.31994531 -0.3752544 0.34126682 0.99382351 -198.20611 0 769600 -198.20612 -198.20612 0.17434637 0.17890832 0.29043695 0.053693843 -198.20612 0 769700 -198.20612 -198.20612 0.15806171 0.27446822 0.044045042 0.15567185 -198.20612 0 769800 -198.20612 -198.20612 -0.0054654493 -0.0064405557 -0.010554701 0.00059890906 -198.20612 0 769900 -198.20612 -198.20612 6.246142e-05 0.00084449927 -0.0015832193 0.00092610433 -198.20612 0 770000 -198.20612 -198.20612 8.4251416e-08 -5.6201361e-07 3.9956231e-07 4.1520555e-07 -198.20612 0 770053 -198.20612 -198.20612 -1.9028812e-08 -9.8580844e-08 -1.0612449e-07 1.4761889e-07 -198.20612 0 Loop time of 10.4196 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 = -198.205700297 -198.206115855 -198.206115855 Force two-norm initial, final = 0.359441 1.3723e-09 Force max component initial, final = 0.249849 4.73745e-10 Final line search alpha, max atom move = 1 4.73745e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4949 | 9.4949 | 9.4949 | 0.0 | 91.13 Neigh | 0.20557 | 0.20557 | 0.20557 | 0.0 | 1.97 Comm | 0.18531 | 0.18531 | 0.18531 | 0.0 | 1.78 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.01 Other | | 0.5324 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 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 : 770053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770053 -198.223 -198.223 -7.0463029 71.429186 -53.828211 -38.739884 -198.223 0 770100 -198.22319 -198.22319 3.0214152 5.6088773 1.4040506 2.0513176 -198.22319 0 770200 -198.22321 -198.22321 1.8169831 3.0082862 1.2305583 1.212105 -198.22321 0 770300 -198.22321 -198.22321 -0.16629781 -0.2530538 -0.10859483 -0.13724482 -198.22321 0 770400 -198.22321 -198.22321 0.0045422541 0.036373464 0.013181171 -0.035927873 -198.22321 0 770500 -198.22321 -198.22321 0.00025377102 0.00044186131 0.00020254391 0.00011690784 -198.22321 0 770600 -198.22321 -198.22321 0.00034593569 0.00024309548 0.00033478679 0.0004599248 -198.22321 0 770648 -198.22321 -198.22321 1.4698245e-05 3.7688332e-05 3.3023397e-05 -2.6616995e-05 -198.22321 0 Loop time of 10.2653 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222998679 -198.223214402 -198.223214402 Force two-norm initial, final = 0.313933 3.11811e-07 Force max component initial, final = 0.229192 1.20884e-07 Final line search alpha, max atom move = 1 1.20884e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1822 | 9.1822 | 9.1822 | 0.0 | 89.45 Neigh | 0.41555 | 0.41555 | 0.41555 | 0.0 | 4.05 Comm | 0.097086 | 0.097086 | 0.097086 | 0.0 | 0.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.01 Other | | 0.5691 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 770648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770648 -198.22689 -198.22689 -1.1443496 59.235104 -52.96391 -9.7042432 -198.22689 0 770700 -198.22696 -198.22696 -0.2400088 -0.86848337 -0.026452413 0.17490937 -198.22696 0 770800 -198.22696 -198.22696 -0.093747939 -0.083919889 -0.0070245241 -0.1902994 -198.22696 0 770900 -198.22696 -198.22696 0.00061882274 0.012690073 -0.00332521 -0.0075083944 -198.22696 0 771000 -198.22696 -198.22696 4.031761e-05 0.00060254332 -0.00058151603 9.9925537e-05 -198.22696 0 771100 -198.22696 -198.22696 1.8158521e-06 -2.339455e-07 5.9508168e-06 -2.693149e-07 -198.22696 0 771200 -198.22696 -198.22696 1.1027669e-07 1.1969656e-07 2.0826823e-07 2.8652777e-09 -198.22696 0 771269 -198.22696 -198.22696 -2.0505844e-07 -8.7126699e-07 1.1662454e-07 1.3946713e-07 -198.22696 0 Loop time of 10.1928 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.226890312 -198.226956599 -198.226956599 Force two-norm initial, final = 0.257023 2.88312e-09 Force max component initial, final = 0.190057 2.79469e-09 Final line search alpha, max atom move = 1 2.79469e-09 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3714 | 9.3714 | 9.3714 | 0.0 | 91.94 Neigh | 0.087301 | 0.087301 | 0.087301 | 0.0 | 0.86 Comm | 0.16966 | 0.16966 | 0.16966 | 0.0 | 1.66 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.01 Other | | 0.5631 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 771269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771269 -198.21467 -198.21467 -0.15770271 39.552425 -51.603566 11.578033 -198.21467 0 771300 -198.21476 -198.21476 -1.0239134 -1.2059322 -1.0989008 -0.76690732 -198.21476 0 771400 -198.21476 -198.21476 0.045123546 -0.055206223 -0.24300994 0.4335868 -198.21476 0 771500 -198.21476 -198.21476 0.38726239 0.13170468 0.64660487 0.38347761 -198.21476 0 771600 -198.21476 -198.21476 0.023285018 -0.020968585 -0.025419623 0.11624326 -198.21476 0 771700 -198.21476 -198.21476 0.0011796302 0.0011329175 0.0011950709 0.0012109021 -198.21476 0 771800 -198.21476 -198.21476 2.9100371e-07 2.7801849e-07 2.8898268e-07 3.0600997e-07 -198.21476 0 771889 -198.21476 -198.21476 1.3536675e-10 -6.9709817e-09 -1.998152e-09 9.3752339e-09 -198.21476 0 Loop time of 10.2317 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.21467106 -198.214763275 -198.214763275 Force two-norm initial, final = 0.212521 3.95839e-11 Force max component initial, final = 0.16557 3.00793e-11 Final line search alpha, max atom move = 1 3.00793e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3349 | 9.3349 | 9.3349 | 0.0 | 91.24 Neigh | 0.17664 | 0.17664 | 0.17664 | 0.0 | 1.73 Comm | 0.22792 | 0.22792 | 0.22792 | 0.0 | 2.23 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.01 Other | | 0.4907 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 771889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771889 -198.18597 -198.18597 18.860533 29.578387 -37.391186 64.394398 -198.18597 0 771900 -198.18629 -198.18629 -3.3348436 -3.5875231 -4.2550772 -2.1619305 -198.18629 0 772000 -198.18639 -198.18639 0.21585515 -0.12359888 0.022769841 0.74839449 -198.18639 0 772100 -198.18639 -198.18639 -0.089302133 -0.10010595 -0.083567593 -0.084232859 -198.18639 0 772200 -198.18639 -198.18639 0.10421489 0.11103021 0.22973717 -0.028122703 -198.18639 0 772300 -198.18639 -198.18639 -0.0017274613 -0.0057223434 0.0017412985 -0.001201339 -198.18639 0 772400 -198.18639 -198.18639 -0.00021728009 -0.00023630368 -0.00020219979 -0.00021333678 -198.18639 0 772500 -198.18639 -198.18639 -2.1486713e-08 1.4342012e-07 9.9263767e-08 -3.0714403e-07 -198.18639 0 772600 -198.18639 -198.18639 8.7711817e-09 1.2178906e-08 2.4492388e-08 -1.0357749e-08 -198.18639 0 772684 -198.18639 -198.18639 1.9080639e-09 8.4747127e-09 -9.6401276e-10 -1.7865084e-09 -198.18639 0 Loop time of 13.2387 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18597346 -198.186388919 -198.186388919 Force two-norm initial, final = 0.260904 2.86193e-11 Force max component initial, final = 0.206617 2.71926e-11 Final line search alpha, max atom move = 1 2.71926e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.038 | 12.038 | 12.038 | 0.0 | 90.93 Neigh | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.32 Comm | 0.33137 | 0.33137 | 0.33137 | 0.0 | 2.50 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 0.6931 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 772684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772684 -198.14136 -198.14136 10.740073 -4.9074595 -41.787897 78.915575 -198.14136 0 772700 -198.14211 -198.14211 -5.2897369 -25.765825 -2.7016829 12.598298 -198.14211 0 772800 -198.14231 -198.14231 0.26560201 1.2342021 -5.2213457 4.7839497 -198.14231 0 772900 -198.14234 -198.14234 1.3998953 1.8726409 1.207421 1.1196239 -198.14234 0 773000 -198.14236 -198.14236 0.091267892 0.15750989 0.14640998 -0.03011619 -198.14236 0 773100 -198.14237 -198.14237 0.15612237 -0.090915673 -0.23654805 0.79583084 -198.14237 0 773200 -198.14237 -198.14237 -0.075277839 -0.10414419 -0.079778805 -0.041910521 -198.14237 0 773300 -198.14237 -198.14237 0.050081066 0.018485678 0.0023422519 0.12941527 -198.14237 0 773400 -198.14237 -198.14237 0.0085008213 0.083946373 -0.028151491 -0.030292418 -198.14237 0 773435 -198.14237 -198.14237 -8.443525e-05 0.00044340478 0.00070999781 -0.0014067083 -198.14237 0 Loop time of 14.0219 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14136185 -198.14236675 -198.14236675 Force two-norm initial, final = 0.294735 6.33442e-06 Force max component initial, final = 0.253239 4.51336e-06 Final line search alpha, max atom move = 1 4.51336e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 80.88 Neigh | 1.655 | 1.655 | 1.655 | 0.0 | 11.80 Comm | 0.40175 | 0.40175 | 0.40175 | 0.0 | 2.87 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.6226 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23476 ave 23476 max 23476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23476 Ave neighs/atom = 202.379 Neighbor list builds = 344 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773435 -198.0837 -198.0837 10.607779 -29.374686 -47.893556 109.09158 -198.0837 0 773500 -198.08506 -198.08506 -3.0763222 0.7773327 -0.62155792 -9.3847415 -198.08506 0 773600 -198.08511 -198.08511 -0.37384595 -0.10206037 -0.48995023 -0.52952724 -198.08511 0 773700 -198.08511 -198.08511 0.096114528 0.013426598 -0.10028045 0.37519744 -198.08511 0 773800 -198.08511 -198.08511 0.10849718 0.30664635 0.12042611 -0.10158091 -198.08511 0 773900 -198.08511 -198.08511 -0.1204658 0.061025259 -0.26484918 -0.15757348 -198.08511 0 774000 -198.08511 -198.08511 -0.004384305 -0.063051912 0.010926474 0.038972522 -198.08511 0 774100 -198.08511 -198.08511 0.00039105892 0.00055905881 -0.00055829688 0.0011724148 -198.08511 0 774200 -198.08511 -198.08511 -1.6048244e-06 -1.5577655e-06 -1.4044608e-06 -1.8522469e-06 -198.08511 0 774289 -198.08511 -198.08511 2.7025735e-09 2.6992719e-08 -8.9018628e-09 -9.9831362e-09 -198.08511 0 Loop time of 14.7458 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083701749 -198.085111613 -198.085111613 Force two-norm initial, final = 0.40346 9.74628e-11 Force max component initial, final = 0.350136 8.66521e-11 Final line search alpha, max atom move = 1 8.66521e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.859 | 12.859 | 12.859 | 0.0 | 87.21 Neigh | 0.65207 | 0.65207 | 0.65207 | 0.0 | 4.42 Comm | 0.45126 | 0.45126 | 0.45126 | 0.0 | 3.06 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.01 Other | | 0.7813 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 146 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774289 -198.0162 -198.0162 42.214893 -31.3074 -7.4439821 165.39606 -198.0162 0 774300 -198.01797 -198.01797 -5.2560517 -2.4578426 -9.5530633 -3.7572493 -198.01797 0 774400 -198.01851 -198.01851 -7.8412734 -1.2775138 -5.0855917 -17.160715 -198.01851 0 774500 -198.01855 -198.01855 0.7947589 0.9802902 -0.07834934 1.4823358 -198.01855 0 774600 -198.01855 -198.01855 0.15659583 0.32025273 0.11063011 0.038904649 -198.01855 0 774700 -198.01855 -198.01855 -0.003584912 -0.018111687 -0.025168382 0.032525333 -198.01855 0 774800 -198.01855 -198.01855 0.022803367 0.070840811 0.03957065 -0.042001361 -198.01855 0 774900 -198.01855 -198.01855 0.0020830692 0.00055264397 0.0065428483 -0.00084628466 -198.01855 0 775000 -198.01855 -198.01855 -0.0001265808 -0.00021734702 -0.00012709934 -3.5296026e-05 -198.01855 0 775100 -198.01855 -198.01855 1.1174838e-06 -7.2268816e-05 6.0412162e-05 1.5209105e-05 -198.01855 0 775200 -198.01855 -198.01855 2.890068e-07 3.6624036e-07 6.4883889e-07 -1.4805884e-07 -198.01855 0 775300 -198.01855 -198.01855 2.6043873e-08 3.2387412e-08 1.173888e-08 3.4005328e-08 -198.01855 0 775320 -198.01855 -198.01855 8.1851712e-10 1.4417994e-09 3.1843749e-09 -2.170623e-09 -198.01855 0 Loop time of 17.7341 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.01619693 -198.018553556 -198.018553556 Force two-norm initial, final = 0.55174 1.44684e-11 Force max component initial, final = 0.530889 1.02237e-11 Final line search alpha, max atom move = 1 1.02237e-11 Iterations, force evaluations = 1031 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.777 | 15.777 | 15.777 | 0.0 | 88.96 Neigh | 0.64799 | 0.64799 | 0.64799 | 0.0 | 3.65 Comm | 0.42819 | 0.42819 | 0.42819 | 0.0 | 2.41 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0021417 | 0.0021417 | 0.0021417 | 0.0 | 0.01 Other | | 0.8784 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 150 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 : 775320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775320 -197.94375 -197.94375 41.985666 -39.747683 -15.016067 180.72075 -197.94375 0 775400 -197.94642 -197.94642 -2.8978533 0.013592326 -7.0022861 -1.704866 -197.94642 0 775500 -197.94647 -197.94647 -0.85410588 1.2095612 -2.0029036 -1.7689752 -197.94647 0 775600 -197.94647 -197.94647 0.095638266 -0.10111104 0.19768133 0.19034451 -197.94647 0 775700 -197.94648 -197.94648 -0.014277944 -0.039295545 0.041229618 -0.044767906 -197.94648 0 775800 -197.94648 -197.94648 0.00070253255 0.00064509168 -0.0017237711 0.0031862771 -197.94648 0 775900 -197.94648 -197.94648 -0.00023165554 -0.00035785869 -0.00025105312 -8.6054811e-05 -197.94648 0 776000 -197.94648 -197.94648 2.2166781e-08 4.651888e-07 -2.438157e-07 -1.5487276e-07 -197.94648 0 776057 -197.94648 -197.94648 -1.0064924e-08 1.2141927e-07 -1.5566496e-07 4.0509261e-09 -197.94648 0 Loop time of 12.7349 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 = -197.943752853 -197.946475082 -197.946475082 Force two-norm initial, final = 0.60767 6.51051e-10 Force max component initial, final = 0.580237 4.99924e-10 Final line search alpha, max atom move = 1 4.99924e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 88.41 Neigh | 0.58906 | 0.58906 | 0.58906 | 0.0 | 4.63 Comm | 0.22828 | 0.22828 | 0.22828 | 0.0 | 1.79 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.01 Other | | 0.6567 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 128 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 : 776057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776057 -197.86996 -197.86996 37.027688 -57.498321 -12.528443 181.10983 -197.86996 0 776100 -197.87258 -197.87258 -12.307448 -13.749205 -13.742676 -9.430463 -197.87258 0 776200 -197.87273 -197.87273 -1.1054426 -3.3230678 -0.38473111 0.39147102 -197.87273 0 776300 -197.87274 -197.87274 -0.14588474 -0.1584973 -0.058739861 -0.22041707 -197.87274 0 776400 -197.87274 -197.87274 0.13388787 0.20753427 0.16406236 0.030066976 -197.87274 0 776500 -197.87274 -197.87274 0.019700607 0.02190807 0.015789938 0.021403812 -197.87274 0 776579 -197.87274 -197.87274 -0.001236332 -0.0081564253 -0.0047955603 0.0092429897 -197.87274 0 Loop time of 9.34619 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.86995588 -197.872744785 -197.872744785 Force two-norm initial, final = 0.623282 4.26782e-05 Force max component initial, final = 0.58165 2.96787e-05 Final line search alpha, max atom move = 1 2.96787e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9399 | 7.9399 | 7.9399 | 0.0 | 84.95 Neigh | 0.72022 | 0.72022 | 0.72022 | 0.0 | 7.71 Comm | 0.17531 | 0.17531 | 0.17531 | 0.0 | 1.88 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.01 Other | | 0.5095 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776579 -197.85413 -197.85413 14.279327 8.6126591 -17.506782 51.732103 -197.85413 0 776600 -197.8543 -197.8543 -3.7200343 -16.058237 -7.1556468 12.053781 -197.8543 0 776700 -197.85432 -197.85432 -0.41517674 -1.0712961 -1.0786938 0.90445975 -197.85432 0 776800 -197.85433 -197.85433 -0.80125448 -0.81713972 -0.85981356 -0.72681016 -197.85433 0 776900 -197.85433 -197.85433 -0.0066167941 -0.23716881 -0.50058746 0.71790589 -197.85433 0 777000 -197.85433 -197.85433 -0.028026346 0.079135293 0.26098313 -0.42419746 -197.85433 0 777100 -197.85433 -197.85433 0.0054673788 0.0055891596 0.027300417 -0.01648744 -197.85433 0 777200 -197.85433 -197.85433 0.04632676 0.019281742 0.10812361 0.011574926 -197.85433 0 777300 -197.85433 -197.85433 -0.00036255531 -0.0057910362 -0.0049355749 0.0096389451 -197.85433 0 777400 -197.85433 -197.85433 -2.0856956e-07 2.3871129e-06 -4.3783777e-06 1.3655561e-06 -197.85433 0 777500 -197.85433 -197.85433 2.8968287e-08 1.8127559e-08 1.15692e-07 -4.6914695e-08 -197.85433 0 777600 -197.85433 -197.85433 -5.0994283e-11 -9.2467148e-09 8.7758187e-09 3.1791319e-10 -197.85433 0 777700 -197.85433 -197.85433 2.128719e-09 2.5431481e-09 1.7429341e-09 2.1000748e-09 -197.85433 0 777800 -197.85433 -197.85433 -6.761601e-10 -3.3936456e-09 2.0757042e-09 -7.1053894e-10 -197.85433 0 777852 -197.85433 -197.85433 -4.2715718e-10 -4.0705852e-10 -9.8222934e-10 1.0781632e-10 -197.85433 0 Loop time of 21.1073 on 1 procs for 1273 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.854129084 -197.854332104 -197.854332104 Force two-norm initial, final = 0.180281 3.63594e-12 Force max component initial, final = 0.166195 3.15602e-12 Final line search alpha, max atom move = 1 3.15602e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.284 | 19.284 | 19.284 | 0.0 | 91.36 Neigh | 0.24346 | 0.24346 | 0.24346 | 0.0 | 1.15 Comm | 0.4622 | 0.4622 | 0.4622 | 0.0 | 2.19 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.01 Other | | 1.114 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 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 : 777852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777852 -197.77855 -197.77855 33.936373 -66.438961 -13.51553 181.76361 -197.77855 0 777900 -197.78119 -197.78119 8.4300661 4.5274153 14.335623 6.4271597 -197.78119 0 778000 -197.78138 -197.78138 -4.3404881 -2.3836531 -2.8974584 -7.7403529 -197.78138 0 778100 -197.78141 -197.78141 3.1087338 1.816475 3.2160988 4.2936276 -197.78141 0 778200 -197.78142 -197.78142 -0.20055355 -0.73517348 -0.52384161 0.65735445 -197.78142 0 778300 -197.78143 -197.78143 0.6525831 -0.24092556 1.0587281 1.1399468 -197.78143 0 778400 -197.78143 -197.78143 -0.095531391 -0.1100237 -0.21767856 0.04110809 -197.78143 0 778500 -197.78143 -197.78143 6.9237873e-05 1.7327116e-06 0.0028489395 -0.0026429586 -197.78143 0 778600 -197.78143 -197.78143 1.2959791e-06 -2.8841585e-06 8.8246119e-07 5.8896347e-06 -197.78143 0 778700 -197.78143 -197.78143 3.8920197e-06 5.1251831e-06 5.4080589e-06 1.1428171e-06 -197.78143 0 778800 -197.78143 -197.78143 3.9962027e-08 4.2927953e-08 -6.0044849e-08 1.3700298e-07 -197.78143 0 778900 -197.78143 -197.78143 1.9384937e-09 -2.212458e-09 6.361948e-09 1.6659912e-09 -197.78143 0 778926 -197.78143 -197.78143 -2.9883172e-10 -3.2626865e-10 -4.1122555e-10 -1.5900096e-10 -197.78143 0 Loop time of 19.257 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.778549573 -197.781426981 -197.781426981 Force two-norm initial, final = 0.634668 2.70001e-12 Force max component initial, final = 0.583991 1.32162e-12 Final line search alpha, max atom move = 1 1.32162e-12 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.021 | 16.021 | 16.021 | 0.0 | 83.19 Neigh | 1.8243 | 1.8243 | 1.8243 | 0.0 | 9.47 Comm | 0.38323 | 0.38323 | 0.38323 | 0.0 | 1.99 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.042973 | 0.042973 | 0.042973 | 0.0 | 0.22 Other | | 0.9856 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 380 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778926 -197.71194 -197.71194 31.403773 -64.805753 -9.4376615 168.45473 -197.71194 0 779000 -197.71408 -197.71408 -1.8184432 -6.4446637 4.4770414 -3.4877072 -197.71408 0 779100 -197.71416 -197.71416 1.4997859 -0.66888951 6.936568 -1.7683207 -197.71416 0 779200 -197.71419 -197.71419 0.19480777 -0.72119325 0.90677523 0.39884132 -197.71419 0 779300 -197.7142 -197.7142 0.067467511 0.066860149 0.08762925 0.047913134 -197.7142 0 779400 -197.7142 -197.7142 -0.007533882 -0.0073180236 -0.012399317 -0.0028843054 -197.7142 0 779500 -197.7142 -197.7142 -0.021004098 -0.024448915 -0.01091259 -0.02765079 -197.7142 0 779600 -197.7142 -197.7142 -0.0027015411 -0.0072209354 -0.0008401244 -4.3563408e-05 -197.7142 0 779700 -197.7142 -197.7142 -0.00059069156 -0.0027438049 0.0018671908 -0.00089546057 -197.7142 0 779711 -197.7142 -197.7142 -0.0001715574 -0.00065009955 0.00062871115 -0.00049328381 -197.7142 0 Loop time of 14.0252 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 = -197.711935159 -197.714195542 -197.714195542 Force two-norm initial, final = 0.591238 4.5317e-06 Force max component initial, final = 0.541416 2.09041e-06 Final line search alpha, max atom move = 1 2.09041e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.836 | 11.836 | 11.836 | 0.0 | 84.39 Neigh | 1.0001 | 1.0001 | 1.0001 | 0.0 | 7.13 Comm | 0.40416 | 0.40416 | 0.40416 | 0.0 | 2.88 Output | 0.020613 | 0.020613 | 0.020613 | 0.0 | 0.15 Modify | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.01 Other | | 0.7627 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779711 -197.65247 -197.65247 22.282701 -70.585845 -6.3754878 143.80943 -197.65247 0 779800 -197.65414 -197.65414 7.9781062 6.5987567 6.8827287 10.452833 -197.65414 0 779900 -197.65416 -197.65416 0.53223879 0.62169295 1.1283618 -0.15333842 -197.65416 0 780000 -197.65417 -197.65417 0.12244655 0.26814445 0.21085501 -0.11165981 -197.65417 0 780100 -197.65417 -197.65417 0.36936845 0.659738 -0.0066426727 0.45501002 -197.65417 0 780200 -197.65417 -197.65417 -0.00075740514 -0.00050116253 -0.010047603 0.0082765497 -197.65417 0 780300 -197.65417 -197.65417 -0.0016778339 -0.00080416507 -0.0023357781 -0.0018935584 -197.65417 0 780400 -197.65417 -197.65417 -1.823823e-07 -2.5741137e-08 -1.4287288e-08 -5.0711848e-07 -197.65417 0 780500 -197.65417 -197.65417 2.0709433e-08 3.4391854e-08 1.2945852e-08 1.4790593e-08 -197.65417 0 780600 -197.65417 -197.65417 1.0248488e-09 -4.9168023e-10 2.4017472e-09 1.1644794e-09 -197.65417 0 780700 -197.65417 -197.65417 -1.0617759e-09 -9.6564414e-10 -1.5748744e-09 -6.4480901e-10 -197.65417 0 780702 -197.65417 -197.65417 -4.522516e-11 5.6093843e-11 -1.0219416e-11 -1.8154991e-10 -197.65417 0 Loop time of 16.8344 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652471746 -197.654165959 -197.654165959 Force two-norm initial, final = 0.524341 1.16835e-12 Force max component initial, final = 0.462316 5.83548e-13 Final line search alpha, max atom move = 1 5.83548e-13 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.904 | 14.904 | 14.904 | 0.0 | 88.53 Neigh | 0.78721 | 0.78721 | 0.78721 | 0.0 | 4.68 Comm | 0.29479 | 0.29479 | 0.29479 | 0.0 | 1.75 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.01 Other | | 0.846 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780702 -197.60227 -197.60227 5.9851632 -81.087593 -13.067167 112.11025 -197.60227 0 780800 -197.60335 -197.60335 0.023969343 1.4896892 2.1406567 -3.5584379 -197.60335 0 780900 -197.60336 -197.60336 0.37581677 -1.0249674 0.65309117 1.4993265 -197.60336 0 781000 -197.60336 -197.60336 0.099880594 0.16515417 0.21711344 -0.08262583 -197.60336 0 781100 -197.60336 -197.60336 0.012931971 0.013951734 0.0139411 0.01090308 -197.60336 0 781200 -197.60336 -197.60336 0.0001574088 -0.0011514367 -1.0273855e-05 0.001633937 -197.60336 0 781300 -197.60336 -197.60336 5.720672e-06 -1.2815693e-05 -3.7334633e-05 6.7312342e-05 -197.60336 0 781348 -197.60336 -197.60336 8.7846838e-07 -1.6764552e-06 -4.0577984e-06 8.3696587e-06 -197.60336 0 Loop time of 11.0031 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.602273653 -197.603363987 -197.603363987 Force two-norm initial, final = 0.453689 3.14292e-08 Force max component initial, final = 0.360475 2.69062e-08 Final line search alpha, max atom move = 1 2.69062e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4597 | 9.4597 | 9.4597 | 0.0 | 85.97 Neigh | 0.59663 | 0.59663 | 0.59663 | 0.0 | 5.42 Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 2.32 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.01 Other | | 0.6901 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 123 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 : 781348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781348 -197.56321 -197.56321 30.634132 -24.600453 7.8687263 108.63412 -197.56321 0 781400 -197.564 -197.564 -6.799672 -3.6821942 -11.276505 -5.4403163 -197.564 0 781500 -197.56406 -197.56406 -0.57274525 -0.223955 -0.75239222 -0.74188851 -197.56406 0 781600 -197.56406 -197.56406 -0.026628534 -0.012305786 0.073648285 -0.1412281 -197.56406 0 781700 -197.56406 -197.56406 -0.0066024867 -0.0035619059 0.0076471647 -0.023892719 -197.56406 0 781800 -197.56406 -197.56406 -0.00690676 -0.013124001 -0.0058472303 -0.001749049 -197.56406 0 781870 -197.56406 -197.56406 0.0016200573 0.0017344475 0.00075885301 0.0023668715 -197.56406 0 Loop time of 8.85316 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.563212524 -197.564058057 -197.564058057 Force two-norm initial, final = 0.365134 1.23114e-05 Force max component initial, final = 0.349325 7.61083e-06 Final line search alpha, max atom move = 1 7.61083e-06 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8699 | 7.8699 | 7.8699 | 0.0 | 88.89 Neigh | 0.38559 | 0.38559 | 0.38559 | 0.0 | 4.36 Comm | 0.21453 | 0.21453 | 0.21453 | 0.0 | 2.42 Output | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.23 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.01 Other | | 0.3615 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 781870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781870 -197.53637 -197.53637 12.816101 -29.176709 -2.0079671 69.63298 -197.53637 0 781900 -197.53672 -197.53672 0.32152247 0.73640879 -0.047595793 0.2757544 -197.53672 0 782000 -197.53674 -197.53674 0.51373688 0.54918243 0.5057482 0.48628 -197.53674 0 782100 -197.53674 -197.53674 0.22379007 0.30926229 0.41876725 -0.056659328 -197.53674 0 782200 -197.53674 -197.53674 -0.027128481 -0.014134943 -0.028128996 -0.039121505 -197.53674 0 782300 -197.53674 -197.53674 -0.019580545 -0.0065730803 -0.020546956 -0.031621599 -197.53674 0 782400 -197.53674 -197.53674 0.015088815 0.045425427 0.028172292 -0.028331275 -197.53674 0 782500 -197.53674 -197.53674 0.020060141 0.013249353 0.0062894527 0.040641616 -197.53674 0 782600 -197.53674 -197.53674 0.00030859759 0.008404253 -0.0096920435 0.0022135833 -197.53674 0 782700 -197.53674 -197.53674 1.5409163e-05 8.5519269e-06 5.1255579e-06 3.2550005e-05 -197.53674 0 782800 -197.53674 -197.53674 -6.7906873e-09 7.5611204e-08 -1.5447138e-07 5.8488117e-08 -197.53674 0 782900 -197.53674 -197.53674 -2.7968186e-09 -1.6292324e-09 -8.2516662e-09 1.4904428e-09 -197.53674 0 782943 -197.53674 -197.53674 -2.7610797e-09 -3.6944613e-09 -5.4513863e-09 8.6260859e-10 -197.53674 0 Loop time of 17.5615 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.536368468 -197.53674141 -197.53674141 Force two-norm initial, final = 0.246997 2.14436e-11 Force max component initial, final = 0.223963 1.75347e-11 Final line search alpha, max atom move = 1 1.75347e-11 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 91.30 Neigh | 0.20995 | 0.20995 | 0.20995 | 0.0 | 1.20 Comm | 0.40952 | 0.40952 | 0.40952 | 0.0 | 2.33 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.13 Other | | 0.8858 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 782943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782943 -197.52118 -197.52118 7.3737876 -23.08566 0.045311891 45.161711 -197.52118 0 783000 -197.5213 -197.5213 2.4438661 0.34316535 1.5600143 5.4284185 -197.5213 0 783100 -197.52131 -197.52131 -0.38412365 -0.40923997 -0.37648773 -0.36664325 -197.52131 0 783200 -197.52131 -197.52131 0.012017978 -0.0027880344 -0.010654261 0.049496228 -197.52131 0 783300 -197.52131 -197.52131 0.0039749349 0.0016006459 0.0063540394 0.0039701193 -197.52131 0 783400 -197.52131 -197.52131 0.012532975 0.0015469346 0.019040004 0.017011987 -197.52131 0 783497 -197.52131 -197.52131 3.6030155e-05 0.00011689581 0.00018312712 -0.00019193247 -197.52131 0 Loop time of 9.04702 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.521175607 -197.521307739 -197.521307739 Force two-norm initial, final = 0.165014 1.8137e-06 Force max component initial, final = 0.14527 6.17354e-07 Final line search alpha, max atom move = 1 6.17354e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1032 | 8.1032 | 8.1032 | 0.0 | 89.57 Neigh | 0.10756 | 0.10756 | 0.10756 | 0.0 | 1.19 Comm | 0.22103 | 0.22103 | 0.22103 | 0.0 | 2.44 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.6139 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 783497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783497 -197.519 -197.519 1.0072576 -4.1608242 -6.850753 14.03335 -197.519 0 783500 -197.51901 -197.51901 -1.9941563 -11.666951 5.9132731 -0.22879122 -197.51901 0 783600 -197.51902 -197.51902 -0.071957536 -0.63372622 0.27334991 0.14450371 -197.51902 0 783700 -197.51902 -197.51902 0.020683174 0.089170553 -0.017519911 -0.0096011202 -197.51902 0 783800 -197.51902 -197.51902 -0.023969652 -0.15849102 0.06099744 0.025584624 -197.51902 0 783900 -197.51902 -197.51902 0.048034037 0.04804165 0.06227998 0.033780482 -197.51902 0 784000 -197.51902 -197.51902 2.6049064e-06 -4.6731768e-06 -9.763082e-06 2.2250978e-05 -197.51902 0 784049 -197.51902 -197.51902 -3.6691965e-06 -4.048105e-06 -2.7810151e-06 -4.1784694e-06 -197.51902 0 Loop time of 9.07891 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.519003823 -197.519015814 -197.519015814 Force two-norm initial, final = 0.0525275 2.46716e-08 Force max component initial, final = 0.0451434 1.34412e-08 Final line search alpha, max atom move = 1 1.34412e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3287 | 8.3287 | 8.3287 | 0.0 | 91.74 Neigh | 0.064998 | 0.064998 | 0.064998 | 0.0 | 0.72 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 1.16 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.01 Other | | 0.5786 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 784049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784049 -197.52974 -197.52974 0.79586636 18.311146 -6.4656508 -9.4578965 -197.52974 0 784100 -197.52978 -197.52978 -2.0611557 -2.3811792 -2.4237816 -1.3785064 -197.52978 0 784200 -197.52979 -197.52979 0.26140856 0.30876038 0.30970917 0.16575613 -197.52979 0 784300 -197.52979 -197.52979 -0.041048765 -0.016349518 -0.017275773 -0.089521003 -197.52979 0 784400 -197.52979 -197.52979 -0.017950342 -0.021339352 -0.018414515 -0.01409716 -197.52979 0 784500 -197.52979 -197.52979 0.00075751472 -0.0058939234 0.0065941412 0.0015723263 -197.52979 0 784600 -197.52979 -197.52979 0.0014975664 0.0011586229 0.00054456175 0.0027895146 -197.52979 0 784700 -197.52979 -197.52979 1.1720253e-05 1.1680281e-05 2.2142149e-05 1.3383287e-06 -197.52979 0 784800 -197.52979 -197.52979 -1.2469228e-07 -2.5609413e-07 4.5163352e-09 -1.2249905e-07 -197.52979 0 784900 -197.52979 -197.52979 -8.9206967e-10 2.1088448e-09 -3.8995313e-09 -8.8552253e-10 -197.52979 0 784905 -197.52979 -197.52979 3.0614127e-09 2.3334445e-09 4.7333111e-09 2.1174823e-09 -197.52979 0 Loop time of 14.181 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.529735239 -197.529787696 -197.529787696 Force two-norm initial, final = 0.0713727 2.32401e-11 Force max component initial, final = 0.0589051 1.52273e-11 Final line search alpha, max atom move = 1 1.52273e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.049 | 13.049 | 13.049 | 0.0 | 92.02 Neigh | 0.21486 | 0.21486 | 0.21486 | 0.0 | 1.52 Comm | 0.23184 | 0.23184 | 0.23184 | 0.0 | 1.63 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.16 Other | | 0.6627 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 784905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784905 -197.55306 -197.55306 0.84125431 27.660585 18.522076 -43.658898 -197.55306 0 785000 -197.55325 -197.55325 -1.2174154 0.70169822 -0.19574136 -4.158203 -197.55325 0 785100 -197.55325 -197.55325 0.046612167 0.043581964 0.033290631 0.062963904 -197.55325 0 785200 -197.55325 -197.55325 0.0030183543 0.0027667588 0.00014299216 0.0061453121 -197.55325 0 785300 -197.55325 -197.55325 0.00010862051 0.00012142183 0.00011055523 9.388448e-05 -197.55325 0 785400 -197.55325 -197.55325 3.1603737e-07 4.4363141e-07 2.508511e-07 2.536296e-07 -197.55325 0 785500 -197.55325 -197.55325 7.9673667e-08 6.8856144e-08 4.9456605e-08 1.2070825e-07 -197.55325 0 785562 -197.55325 -197.55325 -1.5527708e-09 1.7325117e-09 -2.6720114e-09 -3.7188128e-09 -197.55325 0 Loop time of 11.1201 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.553057121 -197.553249084 -197.553249084 Force two-norm initial, final = 0.179826 1.96126e-11 Force max component initial, final = 0.140446 1.19641e-11 Final line search alpha, max atom move = 1 1.19641e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.032 | 10.032 | 10.032 | 0.0 | 90.21 Neigh | 0.28676 | 0.28676 | 0.28676 | 0.0 | 2.58 Comm | 0.20793 | 0.20793 | 0.20793 | 0.0 | 1.87 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.5921 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 785562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785562 -197.58758 -197.58758 -7.136237 37.390866 14.215891 -73.015469 -197.58758 0 785600 -197.58805 -197.58805 -4.6996368 -10.083945 -2.6112273 -1.4037381 -197.58805 0 785700 -197.58808 -197.58808 2.1174879 0.48539371 2.3951637 3.4719062 -197.58808 0 785800 -197.58809 -197.58809 -0.13874451 -0.087114089 0.028566474 -0.35768592 -197.58809 0 785900 -197.58809 -197.58809 0.072934623 -0.12650403 -0.082665809 0.4279737 -197.58809 0 786000 -197.58809 -197.58809 0.1169368 0.066951334 0.042785372 0.2410737 -197.58809 0 786100 -197.58809 -197.58809 0.0076419694 0.038822327 0.056012656 -0.071909075 -197.58809 0 786200 -197.58809 -197.58809 0.0031573632 -0.0050187372 -0.089428162 0.10391899 -197.58809 0 786300 -197.58809 -197.58809 0.017543151 0.010837845 0.025818989 0.01597262 -197.58809 0 786400 -197.58809 -197.58809 -0.015914314 -0.0041089737 0.0065248676 -0.050158837 -197.58809 0 786500 -197.58809 -197.58809 -0.0076422478 0.0035392581 -0.018265971 -0.0082000309 -197.58809 0 786600 -197.58809 -197.58809 -0.01982096 -0.018089638 -0.029155674 -0.012217566 -197.58809 0 786700 -197.58809 -197.58809 0.00018349798 -0.00096600309 0.00046906112 0.0010474359 -197.58809 0 786800 -197.58809 -197.58809 -0.00015295751 -0.0014467351 -0.00025329493 0.0012411575 -197.58809 0 786900 -197.58809 -197.58809 -0.00032201566 -0.00034142018 -0.00045747332 -0.00016715348 -197.58809 0 786948 -197.58809 -197.58809 1.939151e-06 4.6449406e-05 -2.3335361e-05 -1.7296592e-05 -197.58809 0 Loop time of 23.3937 on 1 procs for 1386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.587578552 -197.588091186 -197.588091186 Force two-norm initial, final = 0.273026 1.79272e-07 Force max component initial, final = 0.234879 1.49393e-07 Final line search alpha, max atom move = 1 1.49393e-07 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.086 | 21.086 | 21.086 | 0.0 | 90.14 Neigh | 0.78555 | 0.78555 | 0.78555 | 0.0 | 3.36 Comm | 0.41172 | 0.41172 | 0.41172 | 0.0 | 1.76 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.023217 | 0.023217 | 0.023217 | 0.0 | 0.10 Other | | 1.087 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 148 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786948 -197.63286 -197.63286 -26.913105 45.688546 0.056584315 -126.48445 -197.63286 0 787000 -197.63394 -197.63394 -2.34812 -2.9281023 -1.4683673 -2.6478904 -197.63394 0 787100 -197.63402 -197.63402 -2.735498 -3.0083852 -3.5640383 -1.6340705 -197.63402 0 787200 -197.63403 -197.63403 -0.058005632 -0.20657172 -0.79438442 0.82693924 -197.63403 0 787300 -197.63403 -197.63403 -0.005376046 -0.003476632 -0.0073660455 -0.0052854607 -197.63403 0 787400 -197.63403 -197.63403 -0.0027807232 -0.0026177176 -0.0022877551 -0.0034366969 -197.63403 0 787500 -197.63403 -197.63403 -1.0108476e-07 1.5422856e-06 -1.7720229e-06 -7.3516975e-08 -197.63403 0 787600 -197.63403 -197.63403 1.1074875e-08 -1.1453445e-07 2.1658676e-08 1.261004e-07 -197.63403 0 787700 -197.63403 -197.63403 7.0597859e-09 1.8346143e-08 5.7755815e-09 -2.9423665e-09 -197.63403 0 787800 -197.63403 -197.63403 -9.2040253e-10 -1.29074e-09 -3.7840238e-10 -1.0920652e-09 -197.63403 0 787833 -197.63403 -197.63403 -8.9833736e-10 -1.0099429e-09 -2.4345002e-09 7.4943096e-10 -197.63403 0 Loop time of 15.3085 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.632862919 -197.634030174 -197.634030174 Force two-norm initial, final = 0.438666 8.88235e-12 Force max component initial, final = 0.406848 7.82949e-12 Final line search alpha, max atom move = 1 7.82949e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 87.34 Neigh | 0.83075 | 0.83075 | 0.83075 | 0.0 | 5.43 Comm | 0.42188 | 0.42188 | 0.42188 | 0.0 | 2.76 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.01 Other | | 0.6837 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 174 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 : 787833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787833 -197.68814 -197.68814 -27.944834 57.652119 6.8860602 -148.37268 -197.68814 0 787900 -197.68973 -197.68973 0.75937531 -0.28973435 0.3338101 2.2340502 -197.68973 0 788000 -197.68978 -197.68978 -0.23716306 -0.5030576 -0.14228789 -0.066143701 -197.68978 0 788100 -197.68978 -197.68978 -0.69530946 -0.27917854 -0.19605886 -1.610691 -197.68978 0 788200 -197.68978 -197.68978 0.0045496021 0.0045508077 0.0083789885 0.00071901008 -197.68978 0 788300 -197.68978 -197.68978 -8.3424845e-05 -0.0006351492 0.00065233283 -0.00026745817 -197.68978 0 788395 -197.68978 -197.68978 -1.7178048e-05 -5.7257094e-06 2.3986132e-05 -6.9794565e-05 -197.68978 0 Loop time of 9.60304 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.688140008 -197.689781472 -197.689781472 Force two-norm initial, final = 0.519777 2.38322e-07 Force max component initial, final = 0.477144 2.24482e-07 Final line search alpha, max atom move = 1 2.24482e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6732 | 8.6732 | 8.6732 | 0.0 | 90.32 Neigh | 0.33011 | 0.33011 | 0.33011 | 0.0 | 3.44 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 1.15 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.01 Other | | 0.4876 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 788395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788395 -197.75136 -197.75136 -27.912973 60.504265 8.511908 -152.75509 -197.75136 0 788400 -197.75262 -197.75262 -18.418268 28.353372 -50.358575 -33.249601 -197.75262 0 788500 -197.75331 -197.75331 5.4018513 5.8088248 5.1410522 5.255677 -197.75331 0 788600 -197.75333 -197.75333 0.84412754 1.1342727 1.595895 -0.19778509 -197.75333 0 788700 -197.75333 -197.75333 -0.025372928 -0.016529432 -0.1401583 0.080568948 -197.75333 0 788800 -197.75333 -197.75333 -0.0027980037 0.0068175476 0.0028105253 -0.018022084 -197.75333 0 788900 -197.75333 -197.75333 -0.0025755149 -0.019481054 0.025682777 -0.013928267 -197.75333 0 789000 -197.75333 -197.75333 8.5859052e-05 7.7853087e-05 7.6517447e-05 0.00010320662 -197.75333 0 789100 -197.75333 -197.75333 -1.4410078e-08 5.0375727e-07 2.0256015e-07 -7.4954765e-07 -197.75333 0 789200 -197.75333 -197.75333 4.5473208e-07 4.9473156e-07 5.7791068e-07 2.9155402e-07 -197.75333 0 789300 -197.75333 -197.75333 -2.2468633e-07 -2.2553917e-07 -3.0324844e-07 -1.4527136e-07 -197.75333 0 789400 -197.75333 -197.75333 5.1416262e-07 3.3572385e-07 5.528973e-07 6.5386672e-07 -197.75333 0 789500 -197.75333 -197.75333 -2.3950219e-07 -3.0268789e-07 -2.879929e-07 -1.2782578e-07 -197.75333 0 789600 -197.75333 -197.75333 4.0373308e-11 -7.1163209e-10 1.9915924e-10 6.3359277e-10 -197.75333 0 789653 -197.75333 -197.75333 -2.9276821e-10 2.8254331e-10 -2.8506059e-10 -8.7578735e-10 -197.75333 0 Loop time of 21.3467 on 1 procs for 1258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.751359648 -197.753331643 -197.753331643 Force two-norm initial, final = 0.538123 3.90823e-12 Force max component initial, final = 0.491117 2.81616e-12 Final line search alpha, max atom move = 1 2.81616e-12 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.07 | 19.07 | 19.07 | 0.0 | 89.33 Neigh | 0.82014 | 0.82014 | 0.82014 | 0.0 | 3.84 Comm | 0.44809 | 0.44809 | 0.44809 | 0.0 | 2.10 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.022859 | 0.022859 | 0.022859 | 0.0 | 0.11 Other | | 0.9855 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 172 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789653 -197.8204 -197.8204 -45.072182 51.570761 7.1879244 -193.97523 -197.8204 0 789700 -197.82293 -197.82293 4.1682049 5.362377 -3.2813895 10.423627 -197.82293 0 789800 -197.82313 -197.82313 2.3498732 4.0413633 2.8932286 0.11502761 -197.82313 0 789900 -197.82317 -197.82317 -1.9441842 -0.19276581 0.29967071 -5.9394575 -197.82317 0 790000 -197.82318 -197.82318 0.18798322 -0.09764341 0.5965051 0.06508798 -197.82318 0 790100 -197.82318 -197.82318 0.04576116 0.19031791 0.032616273 -0.085650702 -197.82318 0 790200 -197.82318 -197.82318 -0.0059399668 0.01447653 -0.032666132 0.00036970099 -197.82318 0 790290 -197.82318 -197.82318 -0.0012396546 -0.0026782905 0.00020813579 -0.0012488092 -197.82318 0 Loop time of 12.1848 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.820401175 -197.823181239 -197.823181239 Force two-norm initial, final = 0.655052 1.10323e-05 Force max component initial, final = 0.623502 8.60415e-06 Final line search alpha, max atom move = 1 8.60415e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4875 | 9.4875 | 9.4875 | 0.0 | 77.86 Neigh | 1.7265 | 1.7265 | 1.7265 | 0.0 | 14.17 Comm | 0.33061 | 0.33061 | 0.33061 | 0.0 | 2.71 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.18 Other | | 0.6183 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 332 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790290 -197.89412 -197.89412 -46.550175 51.570842 3.7835622 -195.00493 -197.89412 0 790300 -197.89643 -197.89643 2.0333853 -8.4947354 -8.902636 23.497527 -197.89643 0 790400 -197.89713 -197.89713 -1.9312245 -2.870301 -0.5861641 -2.3372085 -197.89713 0 790500 -197.89719 -197.89719 0.5732856 -1.2457288 1.1987032 1.7668824 -197.89719 0 790600 -197.8972 -197.8972 -0.1301693 -0.084260281 -0.01512619 -0.29112143 -197.8972 0 790700 -197.8972 -197.8972 0.07467476 0.073161976 0.14220242 0.0086598844 -197.8972 0 790800 -197.8972 -197.8972 0.018997282 0.055221263 0.023801708 -0.022031126 -197.8972 0 790892 -197.8972 -197.8972 0.0099243452 0.0032288728 0.0091644369 0.017379726 -197.8972 0 Loop time of 10.7766 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.894122058 -197.897197542 -197.897197542 Force two-norm initial, final = 0.658756 7.99085e-05 Force max component initial, final = 0.626602 5.58555e-05 Final line search alpha, max atom move = 1 5.58555e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0948 | 9.0948 | 9.0948 | 0.0 | 84.39 Neigh | 0.93333 | 0.93333 | 0.93333 | 0.0 | 8.66 Comm | 0.25338 | 0.25338 | 0.25338 | 0.0 | 2.35 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.20 Other | | 0.4734 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 178 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790892 -197.97041 -197.97041 -35.652777 51.465062 19.150077 -177.57347 -197.97041 0 790900 -197.97221 -197.97221 -0.84517058 -6.1023354 11.864049 -8.2972257 -197.97221 0 791000 -197.9731 -197.9731 -4.8713788 -4.3367175 -1.1686843 -9.1087345 -197.9731 0 791100 -197.97319 -197.97319 -2.9726083 -5.9443894 -5.3668427 2.3934073 -197.97319 0 791200 -197.97321 -197.97321 -2.927376 -4.1399325 -4.0917303 -0.55046533 -197.97321 0 791300 -197.97323 -197.97323 -0.065190319 0.24104639 0.39375475 -0.8303721 -197.97323 0 791400 -197.97323 -197.97323 0.01148465 -0.0022836435 -0.045481062 0.082218655 -197.97323 0 791500 -197.97323 -197.97323 -0.00066066853 0.0002018276 -0.00067546857 -0.0015083646 -197.97323 0 791600 -197.97323 -197.97323 -1.1023589e-05 -0.00011902755 5.4167099e-05 3.1789688e-05 -197.97323 0 791700 -197.97323 -197.97323 -1.975826e-09 -9.8496143e-09 -6.9921722e-09 1.0914309e-08 -197.97323 0 791737 -197.97323 -197.97323 -6.9716376e-09 -6.9968645e-09 -5.2673638e-09 -8.6506843e-09 -197.97323 0 Loop time of 16.6736 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.970406375 -197.973227285 -197.973227285 Force two-norm initial, final = 0.608024 4.8923e-11 Force max component initial, final = 0.570365 2.77917e-11 Final line search alpha, max atom move = 1 2.77917e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.486 | 12.486 | 12.486 | 0.0 | 74.89 Neigh | 2.7501 | 2.7501 | 2.7501 | 0.0 | 16.49 Comm | 0.38844 | 0.38844 | 0.38844 | 0.0 | 2.33 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.01 Other | | 1.047 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 564 Dangerous builds = 476 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791737 -198.04422 -198.04422 -34.705733 50.09458 31.903007 -186.11479 -198.04422 0 791800 -198.0468 -198.0468 7.445983 8.5433442 5.0017079 8.792897 -198.0468 0 791900 -198.04697 -198.04697 -1.8691242 -5.5718754 -3.6391968 3.6036997 -198.04697 0 792000 -198.047 -198.047 0.38195886 0.95359404 1.4020703 -1.2097877 -198.047 0 792100 -198.047 -198.047 0.15353787 0.70129189 -0.6521812 0.41150292 -198.047 0 792200 -198.04701 -198.04701 -0.011830956 0.0017391596 -0.0052828818 -0.031949146 -198.04701 0 792300 -198.04701 -198.04701 0.00035258681 0.0018001602 0.00026930092 -0.0010117007 -198.04701 0 792400 -198.04701 -198.04701 -0.00031429977 -0.00011147334 -0.00033534398 -0.000496082 -198.04701 0 792476 -198.04701 -198.04701 -4.4809856e-06 -9.4250233e-06 -1.1970735e-05 7.9528016e-06 -198.04701 0 Loop time of 13.6694 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.04421931 -198.0470053 -198.0470053 Force two-norm initial, final = 0.637003 5.93929e-07 Force max component initial, final = 0.597632 1.19824e-07 Final line search alpha, max atom move = 1 1.19824e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.06 | 11.06 | 11.06 | 0.0 | 80.91 Neigh | 1.5616 | 1.5616 | 1.5616 | 0.0 | 11.42 Comm | 0.33572 | 0.33572 | 0.33572 | 0.0 | 2.46 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.7102 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 336 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792476 -198.11155 -198.11155 -34.752859 28.888147 22.109136 -155.25586 -198.11155 0 792500 -198.11337 -198.11337 -3.5818479 -0.043168893 -11.414589 0.71221466 -198.11337 0 792600 -198.11371 -198.11371 -3.506361 -6.8760448 -1.8503969 -1.7926413 -198.11371 0 792700 -198.11375 -198.11375 2.4865455 0.85985557 2.3047924 4.2949887 -198.11375 0 792800 -198.11375 -198.11375 -0.08050263 0.088136979 -0.026976712 -0.30266816 -198.11375 0 792900 -198.11375 -198.11375 -0.083403737 -0.071910982 -0.44261558 0.26431535 -198.11375 0 793000 -198.11375 -198.11375 -0.014104501 -0.016859868 -0.0075111607 -0.017942476 -198.11375 0 793096 -198.11375 -198.11375 -0.0006462644 -0.001995903 -0.001371036 0.0014281457 -198.11375 0 Loop time of 11.3374 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.111552266 -198.113751405 -198.113751405 Force two-norm initial, final = 0.521655 9.03854e-06 Force max component initial, final = 0.498417 6.40476e-06 Final line search alpha, max atom move = 1 6.40476e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3638 | 9.3638 | 9.3638 | 0.0 | 82.59 Neigh | 1.1288 | 1.1288 | 1.1288 | 0.0 | 9.96 Comm | 0.29054 | 0.29054 | 0.29054 | 0.0 | 2.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.19 Other | | 0.5325 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 239 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793096 -198.16751 -198.16751 -29.817709 5.5388782 33.670274 -128.66228 -198.16751 0 793100 -198.16836 -198.16836 77.561211 120.95067 52.652305 59.080661 -198.16836 0 793200 -198.16895 -198.16895 -8.7874689 -4.2327813 -11.942768 -10.186857 -198.16895 0 793300 -198.16901 -198.16901 2.8341805 4.2453042 6.1897759 -1.9325386 -198.16901 0 793400 -198.16903 -198.16903 0.055841107 -0.011620264 0.024481808 0.15466178 -198.16903 0 793500 -198.16903 -198.16903 0.0023851252 -0.0057625083 0.0085390682 0.0043788156 -198.16903 0 793600 -198.16903 -198.16903 -0.0061612067 -0.038804531 0.022200588 -0.0018796767 -198.16903 0 793676 -198.16903 -198.16903 0.00039691811 0.00046408656 0.0003222222 0.00040444557 -198.16903 0 Loop time of 11.1094 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167510313 -198.169034758 -198.169034758 Force two-norm initial, final = 0.435267 2.82895e-06 Force max component initial, final = 0.412946 1.4891e-06 Final line search alpha, max atom move = 1 1.4891e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.846 | 8.846 | 8.846 | 0.0 | 79.63 Neigh | 1.5704 | 1.5704 | 1.5704 | 0.0 | 14.14 Comm | 0.22489 | 0.22489 | 0.22489 | 0.0 | 2.02 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.01 Other | | 0.4668 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 315 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793676 -198.20902 -198.20902 -29.825616 -26.773153 34.645526 -97.349219 -198.20902 0 793700 -198.2098 -198.2098 1.2814592 -1.5440202 2.0952696 3.2931282 -198.2098 0 793800 -198.20991 -198.20991 -0.30556966 0.56366725 -0.39652819 -1.083848 -198.20991 0 793900 -198.20991 -198.20991 -0.34874769 -0.40617335 -0.5285681 -0.11150163 -198.20991 0 794000 -198.20991 -198.20991 -0.089084337 -0.014155976 -0.074074848 -0.17902219 -198.20991 0 794080 -198.20991 -198.20991 0.0063229163 0.0094205852 0.0028922913 0.0066558725 -198.20991 0 Loop time of 7.21317 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 = -198.209022143 -198.209913706 -198.209913706 Force two-norm initial, final = 0.348263 4.73935e-05 Force max component initial, final = 0.312385 3.0226e-05 Final line search alpha, max atom move = 1 3.0226e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2208 | 6.2208 | 6.2208 | 0.0 | 86.24 Neigh | 0.56702 | 0.56702 | 0.56702 | 0.0 | 7.86 Comm | 0.048289 | 0.048289 | 0.048289 | 0.0 | 0.67 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01 Other | | 0.3761 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23303 ave 23303 max 23303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23303 Ave neighs/atom = 200.888 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 : 794080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794080 -198.234 -198.234 -10.82059 -32.49695 52.794986 -52.759805 -198.234 0 794100 -198.23425 -198.23425 -2.6328142 -4.9865255 -5.2679944 2.3560774 -198.23425 0 794200 -198.2343 -198.2343 1.24629 1.4747685 0.96073247 1.3033691 -198.2343 0 794300 -198.2343 -198.2343 -0.0017834426 0.022049482 -0.21641998 0.18902017 -198.2343 0 794400 -198.2343 -198.2343 -0.0010924866 -0.0087431853 -0.018175171 0.023640897 -198.2343 0 794500 -198.2343 -198.2343 -0.014354383 0.047437772 -0.024913236 -0.065587685 -198.2343 0 794600 -198.2343 -198.2343 -0.0021555567 0.00031022917 -0.0029099779 -0.0038669215 -198.2343 0 794654 -198.2343 -198.2343 -0.011777839 -0.00012938861 -0.011685696 -0.023518431 -198.2343 0 Loop time of 9.72963 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23399936 -198.234304811 -198.234304811 Force two-norm initial, final = 0.263691 9.15298e-05 Force max component initial, final = 0.169383 7.54613e-05 Final line search alpha, max atom move = 1 7.54613e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6834 | 8.6834 | 8.6834 | 0.0 | 89.25 Neigh | 0.36492 | 0.36492 | 0.36492 | 0.0 | 3.75 Comm | 0.18839 | 0.18839 | 0.18839 | 0.0 | 1.94 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.4916 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 794654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794654 -198.24167 -198.24167 -3.4434813 -52.246012 57.662944 -15.747376 -198.24167 0 794700 -198.24175 -198.24175 1.8467718 0.57903837 1.362127 3.59915 -198.24175 0 794800 -198.24175 -198.24175 0.045739982 0.026057202 0.058970691 0.052192054 -198.24175 0 794900 -198.24175 -198.24175 0.011154355 0.023079239 0.0079044985 0.0024793274 -198.24175 0 795000 -198.24175 -198.24175 0.00050509415 -0.00134008 0.00031833133 0.0025370311 -198.24175 0 795100 -198.24175 -198.24175 -0.00011785483 3.6813034e-05 -0.00047444576 8.4068239e-05 -198.24175 0 795200 -198.24175 -198.24175 -0.00016030898 -2.1834411e-05 -0.00032924234 -0.00012985019 -198.24175 0 795300 -198.24175 -198.24175 -9.9028639e-05 7.7914669e-05 -0.00025917181 -0.00011582878 -198.24175 0 795400 -198.24175 -198.24175 -3.9479512e-06 -3.6793647e-06 4.3123619e-07 -8.5957253e-06 -198.24175 0 795500 -198.24175 -198.24175 4.1560604e-08 -2.2938352e-06 6.186281e-07 1.7998889e-06 -198.24175 0 795600 -198.24175 -198.24175 -3.463047e-09 -3.1530764e-10 -3.5297205e-09 -6.5441129e-09 -198.24175 0 795606 -198.24175 -198.24175 -1.566295e-09 -4.6941618e-10 -7.4496861e-10 -3.4845001e-09 -198.24175 0 Loop time of 15.6727 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24167363 -198.241751115 -198.241751115 Force two-norm initial, final = 0.254999 1.23531e-11 Force max component initial, final = 0.184988 1.11789e-11 Final line search alpha, max atom move = 1 1.11789e-11 Iterations, force evaluations = 952 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.443 | 14.443 | 14.443 | 0.0 | 92.16 Neigh | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.82 Comm | 0.33335 | 0.33335 | 0.33335 | 0.0 | 2.13 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 0.766 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23301 ave 23301 max 23301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23301 Ave neighs/atom = 200.871 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 : 795606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795606 -198.23388 -198.23388 3.3381917 -67.852926 60.246235 17.621266 -198.23388 0 795700 -198.23398 -198.23398 -0.29719939 -0.42781617 -0.38501736 -0.078764628 -198.23398 0 795800 -198.23398 -198.23398 -0.48730382 -0.36529426 -0.63351478 -0.46310243 -198.23398 0 795900 -198.23398 -198.23398 0.12388357 0.20604256 -0.14672287 0.31233102 -198.23398 0 796000 -198.23398 -198.23398 -0.0037270573 0.006379723 -0.054795654 0.037234759 -198.23398 0 796100 -198.23398 -198.23398 -0.0042391283 0.026883711 -0.019029944 -0.020571152 -198.23398 0 796200 -198.23398 -198.23398 -4.6260716e-05 4.452491e-05 -0.00056313047 0.00037982341 -198.23398 0 796243 -198.23398 -198.23398 5.8683063e-05 -2.4344893e-05 9.3061106e-05 0.00010733297 -198.23398 0 Loop time of 10.4584 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23388116 -198.233980228 -198.233980228 Force two-norm initial, final = 0.29684 5.15811e-07 Force max component initial, final = 0.217674 3.44315e-07 Final line search alpha, max atom move = 1 3.44315e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4009 | 9.4009 | 9.4009 | 0.0 | 89.89 Neigh | 0.11502 | 0.11502 | 0.11502 | 0.0 | 1.10 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 2.14 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.21 Other | | 0.6969 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 796243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796243 -198.21413 -198.21413 2.5947997 -90.15108 60.145555 37.789925 -198.21413 0 796300 -198.21437 -198.21437 -0.40427365 -0.1900027 -0.34866633 -0.67415192 -198.21437 0 796400 -198.21437 -198.21437 0.71671838 0.26470633 1.1480949 0.73735392 -198.21437 0 796500 -198.21437 -198.21437 0.16316486 0.20971137 0.16782096 0.11196227 -198.21437 0 796600 -198.21437 -198.21437 -0.012395916 -0.017607658 -0.02930108 0.0097209888 -198.21437 0 796693 -198.21437 -198.21437 0.00020470001 0.00018953043 0.00018559487 0.00023897473 -198.21437 0 Loop time of 7.62274 on 1 procs for 450 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 = -198.214129987 -198.214374545 -198.214374545 Force two-norm initial, final = 0.36936 1.61208e-06 Force max component initial, final = 0.289213 7.66573e-07 Final line search alpha, max atom move = 1 7.66573e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8088 | 6.8088 | 6.8088 | 0.0 | 89.32 Neigh | 0.31502 | 0.31502 | 0.31502 | 0.0 | 4.13 Comm | 0.098404 | 0.098404 | 0.098404 | 0.0 | 1.29 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.01 Other | | 0.3995 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 796693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796693 -198.18658 -198.18658 6.115963 -94.709058 57.532243 55.524704 -198.18658 0 796700 -198.18688 -198.18688 1.8696806 6.9304081 -5.2660106 3.9446443 -198.18688 0 796800 -198.18699 -198.18699 0.010442207 -0.59667049 -0.30062449 0.9286216 -198.18699 0 796900 -198.18699 -198.18699 -0.071788087 -0.65785172 -0.0714486 0.51393606 -198.18699 0 797000 -198.18699 -198.18699 -0.016953881 -0.038119607 0.012254826 -0.024996862 -198.18699 0 797100 -198.18699 -198.18699 -0.0087252636 0.00026237896 -0.0043552903 -0.022082879 -198.18699 0 797165 -198.18699 -198.18699 0.0002269622 0.00024514356 0.00025600766 0.00017973538 -198.18699 0 Loop time of 8.16699 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186581588 -198.18699265 -198.18699265 Force two-norm initial, final = 0.399769 1.30289e-06 Force max component initial, final = 0.30384 8.21117e-07 Final line search alpha, max atom move = 1 8.21117e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.124 | 7.124 | 7.124 | 0.0 | 87.23 Neigh | 0.36113 | 0.36113 | 0.36113 | 0.0 | 4.42 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 2.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.5136 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 797165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797165 -198.15531 -198.15531 20.014332 -77.375422 60.613151 76.805267 -198.15531 0 797200 -198.15579 -198.15579 0.77414478 0.18783502 -6.426721 8.5613203 -198.15579 0 797300 -198.15587 -198.15587 -2.399587 -0.8075288 -3.651128 -2.7401043 -198.15587 0 797400 -198.15588 -198.15588 -0.23315553 -0.19061872 -0.33738408 -0.17146378 -198.15588 0 797500 -198.15588 -198.15588 -0.031894991 -0.12132433 0.001394243 0.024245114 -198.15588 0 797600 -198.15588 -198.15588 -0.0016980967 -0.0029055151 -0.00094822544 -0.0012405495 -198.15588 0 797700 -198.15588 -198.15588 0.0006844833 0.00035083922 0.00098758414 0.00071502654 -198.15588 0 797800 -198.15588 -198.15588 -2.5073363e-05 -3.7077327e-05 -1.8590988e-06 -3.6283661e-05 -198.15588 0 797870 -198.15588 -198.15588 2.6470225e-10 -1.9362074e-09 -2.6338472e-09 5.3641613e-09 -198.15588 0 Loop time of 12.128 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155306174 -198.15588049 -198.15588049 Force two-norm initial, final = 0.40319 5.12253e-10 Force max component initial, final = 0.248241 1.40758e-10 Final line search alpha, max atom move = 1 1.40758e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 89.60 Neigh | 0.47971 | 0.47971 | 0.47971 | 0.0 | 3.96 Comm | 0.21752 | 0.21752 | 0.21752 | 0.0 | 1.79 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 Other | | 0.5623 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 797870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797870 -198.1241 -198.1241 23.252165 -62.901363 54.558426 78.099434 -198.1241 0 797900 -198.12459 -198.12459 1.0309759 0.57982838 -1.7360676 4.2491669 -198.12459 0 798000 -198.12464 -198.12464 0.64100064 1.7291423 2.7241303 -2.5302707 -198.12464 0 798100 -198.12466 -198.12466 1.7748865 1.0970949 1.8984531 2.3291114 -198.12466 0 798200 -198.12466 -198.12466 0.22176408 0.41564172 0.42608534 -0.17643483 -198.12466 0 798300 -198.12466 -198.12466 -0.013901631 -0.1135925 -0.018364954 0.09025256 -198.12466 0 798400 -198.12466 -198.12466 -0.01518393 -0.027565935 -0.042175288 0.024189433 -198.12466 0 798500 -198.12466 -198.12466 -0.023996154 -0.019750308 -0.024806199 -0.027431955 -198.12466 0 798600 -198.12466 -198.12466 -0.070814344 0.0022022428 -0.10189739 -0.11274788 -198.12466 0 798700 -198.12466 -198.12466 0.019369393 0.023556613 0.032218292 0.0023332744 -198.12466 0 798800 -198.12466 -198.12466 -0.014899168 0.0035201842 0.0097622003 -0.057979888 -198.12466 0 798900 -198.12466 -198.12466 0.0020945184 0.013300615 0.020273853 -0.027290913 -198.12466 0 799000 -198.12466 -198.12466 0.00058257996 9.9391324e-05 0.00037159844 0.0012767501 -198.12466 0 799100 -198.12466 -198.12466 2.0041368e-06 -1.5301372e-05 -1.4982135e-06 2.2811996e-05 -198.12466 0 799200 -198.12466 -198.12466 -8.0876832e-08 -1.3910841e-06 1.9860713e-06 -8.3761774e-07 -198.12466 0 799300 -198.12466 -198.12466 -2.7169014e-08 -1.9899881e-07 4.0401483e-08 7.7090284e-08 -198.12466 0 799400 -198.12466 -198.12466 -1.6383951e-09 1.2345515e-09 -1.0652907e-09 -5.0844461e-09 -198.12466 0 799500 -198.12466 -198.12466 -1.8654721e-09 -7.5536168e-10 -1.7659277e-09 -3.0751269e-09 -198.12466 0 799577 -198.12466 -198.12466 1.5441375e-09 1.6367754e-09 1.699823e-09 1.2958142e-09 -198.12466 0 Loop time of 29.0292 on 1 procs for 1707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124099164 -198.124658864 -198.124658864 Force two-norm initial, final = 0.369623 8.70853e-12 Force max component initial, final = 0.250595 5.45384e-12 Final line search alpha, max atom move = 1 5.45384e-12 Iterations, force evaluations = 1707 3414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.041 | 26.041 | 26.041 | 0.0 | 89.71 Neigh | 1.0236 | 1.0236 | 1.0236 | 0.0 | 3.53 Comm | 0.60013 | 0.60013 | 0.60013 | 0.0 | 2.07 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.00 Modify | 0.0035453 | 0.0035453 | 0.0035453 | 0.0 | 0.01 Other | | 1.361 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 227 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799577 -198.09655 -198.09655 21.585903 -44.557689 38.313575 71.001823 -198.09655 0 799600 -198.09692 -198.09692 5.9208628 12.167825 -4.0167326 9.6114964 -198.09692 0 799700 -198.09698 -198.09698 1.6639073 6.786026 2.2971268 -4.0914311 -198.09698 0 799800 -198.09699 -198.09699 0.021475328 0.030031753 0.0184376 0.01595663 -198.09699 0 799900 -198.09699 -198.09699 0.011023001 0.026763708 0.013291914 -0.0069866176 -198.09699 0 800000 -198.09699 -198.09699 -0.00080698431 -0.0091342956 0.0021381479 0.0045751948 -198.09699 0 800100 -198.09699 -198.09699 3.9353094e-05 0.00023849462 9.9774026e-05 -0.00022020936 -198.09699 0 800200 -198.09699 -198.09699 -8.1099027e-07 -7.7281138e-06 -3.534967e-06 8.83011e-06 -198.09699 0 800300 -198.09699 -198.09699 3.1992823e-10 1.5016619e-09 3.6174546e-09 -4.1593317e-09 -198.09699 0 800400 -198.09699 -198.09699 -2.5347164e-09 -2.6089312e-09 3.5275289e-09 -8.5227468e-09 -198.09699 0 800431 -198.09699 -198.09699 -1.1790767e-09 -1.8304606e-09 -4.8031279e-10 -1.2264569e-09 -198.09699 0 Loop time of 14.6334 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.096553261 -198.096988909 -198.096988909 Force two-norm initial, final = 0.29907 8.77964e-12 Force max component initial, final = 0.227855 5.87609e-12 Final line search alpha, max atom move = 1 5.87609e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 87.78 Neigh | 0.54806 | 0.54806 | 0.54806 | 0.0 | 3.75 Comm | 0.22533 | 0.22533 | 0.22533 | 0.0 | 1.54 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.15 Other | | 0.9925 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800431 -198.07478 -198.07478 15.973569 -36.451958 26.963242 57.409424 -198.07478 0 800500 -198.07505 -198.07505 0.20192713 -0.52640473 0.50889323 0.6232929 -198.07505 0 800600 -198.07506 -198.07506 0.0098644521 -0.034145217 0.001281957 0.062456617 -198.07506 0 800700 -198.07506 -198.07506 0.025807978 0.023799767 0.022834496 0.030789672 -198.07506 0 800800 -198.07506 -198.07506 5.036845e-05 -0.0014744857 0.0015266541 9.8936922e-05 -198.07506 0 800844 -198.07506 -198.07506 -0.0026669613 -0.0070303063 0.0024258011 -0.0033963789 -198.07506 0 Loop time of 7.02669 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.074781884 -198.075061847 -198.075061847 Force two-norm initial, final = 0.237405 2.63129e-05 Force max component initial, final = 0.18426 2.25699e-05 Final line search alpha, max atom move = 1 2.25699e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0657 | 6.0657 | 6.0657 | 0.0 | 86.32 Neigh | 0.31052 | 0.31052 | 0.31052 | 0.0 | 4.42 Comm | 0.18275 | 0.18275 | 0.18275 | 0.0 | 2.60 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.01 Other | | 0.4667 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 800844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800844 -198.06139 -198.06139 5.7853216 -32.587519 15.991254 33.95223 -198.06139 0 800900 -198.06149 -198.06149 -0.19276897 0.4678375 3.7863888 -4.8325332 -198.06149 0 801000 -198.06149 -198.06149 -0.048856597 -0.11122956 -0.0735833 0.038243073 -198.06149 0 801100 -198.06149 -198.06149 -0.16869411 -0.099997037 -0.24362738 -0.16245791 -198.06149 0 801200 -198.0615 -198.0615 -0.048613919 -0.050219911 -0.054965672 -0.040656174 -198.0615 0 801300 -198.0615 -198.0615 -0.042580133 -0.078678555 -0.033838084 -0.015223759 -198.0615 0 801400 -198.0615 -198.0615 0.036803248 0.024708892 0.01851718 0.067183673 -198.0615 0 801500 -198.0615 -198.0615 3.9441594e-05 0.00048788403 -0.00045168761 8.2128363e-05 -198.0615 0 801520 -198.0615 -198.0615 -0.0001149261 -0.00059612278 0.0004282049 -0.00017686043 -198.0615 0 Loop time of 11.2389 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.061386487 -198.061495068 -198.061495068 Force two-norm initial, final = 0.161106 2.43485e-06 Force max component initial, final = 0.108983 1.91381e-06 Final line search alpha, max atom move = 1 1.91381e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 90.60 Neigh | 0.20623 | 0.20623 | 0.20623 | 0.0 | 1.83 Comm | 0.20303 | 0.20303 | 0.20303 | 0.0 | 1.81 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.19 Other | | 0.6253 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 801520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801520 -198.05652 -198.05652 10.890327 -10.558169 7.5744768 35.654672 -198.05652 0 801600 -198.05657 -198.05657 1.1970484 1.1247653 1.2251328 1.2412471 -198.05657 0 801700 -198.05658 -198.05658 0.48979347 -0.017715503 0.10830537 1.3787906 -198.05658 0 801800 -198.05658 -198.05658 0.40783394 0.060579357 0.090368186 1.0725543 -198.05658 0 801900 -198.05658 -198.05658 -0.0040292636 0.0036682837 0.0021646287 -0.017920703 -198.05658 0 802000 -198.05658 -198.05658 0.0027550189 -0.0010860022 0.00010069376 0.0092503653 -198.05658 0 802100 -198.05658 -198.05658 -9.424963e-07 6.4759641e-06 4.485456e-06 -1.3788909e-05 -198.05658 0 802198 -198.05658 -198.05658 8.9597445e-07 -1.5434166e-06 2.3489468e-06 1.8823932e-06 -198.05658 0 Loop time of 11.3073 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.056524232 -198.056582198 -198.056582198 Force two-norm initial, final = 0.122351 1.09723e-08 Force max component initial, final = 0.114453 7.54061e-09 Final line search alpha, max atom move = 1 7.54061e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 91.26 Neigh | 0.1888 | 0.1888 | 0.1888 | 0.0 | 1.67 Comm | 0.27251 | 0.27251 | 0.27251 | 0.0 | 2.41 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.19 Other | | 0.5045 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 802198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802198 -198.05959 -198.05959 -1.4083305 4.613795 -3.8141638 -5.0246228 -198.05959 0 802200 -198.05959 -198.05959 -0.74879527 -1.5333159 -0.60818473 -0.10488519 -198.05959 0 802300 -198.0596 -198.0596 -0.086691162 -0.11262459 -0.071374543 -0.076074354 -198.0596 0 802400 -198.0596 -198.0596 0.028027098 -0.032059322 0.036663638 0.079476978 -198.0596 0 802500 -198.0596 -198.0596 -0.087619099 -0.12870739 -0.044344294 -0.089805616 -198.0596 0 802600 -198.0596 -198.0596 -0.023390478 -0.044169869 -0.016876684 -0.0091248817 -198.0596 0 802700 -198.0596 -198.0596 -0.011112754 0.0057250183 -0.01745461 -0.021608671 -198.0596 0 802800 -198.0596 -198.0596 -0.014823597 -0.017368287 -0.014395823 -0.012706683 -198.0596 0 802900 -198.0596 -198.0596 -0.014823427 -0.021159266 -0.019415409 -0.0038956051 -198.0596 0 803000 -198.0596 -198.0596 -0.019747331 -0.025294479 -0.017400891 -0.016546622 -198.0596 0 803100 -198.0596 -198.0596 -1.2442572e-05 -8.8591256e-05 7.6612189e-05 -2.5348649e-05 -198.0596 0 803200 -198.0596 -198.0596 -5.7691781e-08 -2.1262464e-07 5.9948738e-08 -2.0399441e-08 -198.0596 0 803300 -198.0596 -198.0596 -1.2022551e-07 1.5775737e-08 -8.5010933e-08 -2.9144133e-07 -198.0596 0 803400 -198.0596 -198.0596 5.0277087e-09 -4.1670108e-10 1.4790968e-09 1.402073e-08 -198.0596 0 803500 -198.0596 -198.0596 6.5842507e-10 1.6405952e-10 -7.8890792e-10 2.6001236e-09 -198.0596 0 803557 -198.0596 -198.0596 1.1361824e-11 3.5826206e-10 -1.6820488e-09 1.3578722e-09 -198.0596 0 Loop time of 22.1548 on 1 procs for 1359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.059593608 -198.059600028 -198.059600028 Force two-norm initial, final = 0.0257188 7.19983e-12 Force max component initial, final = 0.0161303 5.39982e-12 Final line search alpha, max atom move = 1 5.39982e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.437 | 20.437 | 20.437 | 0.0 | 92.25 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 0.11 Comm | 0.36811 | 0.36811 | 0.36811 | 0.0 | 1.66 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.02321 | 0.02321 | 0.02321 | 0.0 | 0.10 Other | | 1.302 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 803557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803557 -198.071 -198.071 -2.0801965 13.656875 -16.315583 -3.581881 -198.071 0 803600 -198.07107 -198.07107 -4.3590805 -1.6714938 -6.9845026 -4.421245 -198.07107 0 803700 -198.07108 -198.07108 -0.98589016 -1.2825294 -0.58505517 -1.0900859 -198.07108 0 803800 -198.07108 -198.07108 -1.0810775 -1.4529276 -1.6574982 -0.13280677 -198.07108 0 803900 -198.07108 -198.07108 -1.0207431 -1.5857502 -1.865899 0.38941987 -198.07108 0 804000 -198.07109 -198.07109 -0.31761979 -0.16587587 -0.22175704 -0.56522646 -198.07109 0 804100 -198.07109 -198.07109 -0.011249493 -0.053783165 -0.064380631 0.084415316 -198.07109 0 804200 -198.07109 -198.07109 0.042428436 0.055870965 0.058742931 0.012671411 -198.07109 0 804300 -198.07109 -198.07109 0.00041124173 0.0034674773 0.030189762 -0.032423515 -198.07109 0 804400 -198.07109 -198.07109 -0.015519982 -0.021863326 -0.0067149141 -0.017981704 -198.07109 0 804500 -198.07109 -198.07109 -0.0013179791 -0.0034379886 -0.00029503114 -0.00022091755 -198.07109 0 804600 -198.07109 -198.07109 0.0014194634 0.0025129008 -0.0047850231 0.0065305125 -198.07109 0 804676 -198.07109 -198.07109 -1.0385116e-05 -4.8402092e-05 -6.6769875e-05 8.4016619e-05 -198.07109 0 Loop time of 18.9457 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.071003055 -198.071086354 -198.071086354 Force two-norm initial, final = 0.0717844 1.98913e-06 Force max component initial, final = 0.0523766 4.44208e-07 Final line search alpha, max atom move = 1 4.44208e-07 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.089 | 17.089 | 17.089 | 0.0 | 90.20 Neigh | 0.51698 | 0.51698 | 0.51698 | 0.0 | 2.73 Comm | 0.35603 | 0.35603 | 0.35603 | 0.0 | 1.88 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0022993 | 0.0022993 | 0.0022993 | 0.0 | 0.01 Other | | 0.981 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 109 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 : 804676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804676 -198.09091 -198.09091 -3.1040243 45.029365 -27.201712 -27.139725 -198.09091 0 804700 -198.09106 -198.09106 -0.24337871 0.69561593 -0.35315291 -1.0725992 -198.09106 0 804800 -198.09107 -198.09107 -1.574927 -2.427071 -0.87810186 -1.4196082 -198.09107 0 804900 -198.09107 -198.09107 0.15609148 -0.22208228 0.032772256 0.65758446 -198.09107 0 805000 -198.09108 -198.09108 -0.1398199 -0.27357987 -0.08557939 -0.060300444 -198.09108 0 805100 -198.09108 -198.09108 0.027678476 0.076823143 0.1395745 -0.13336222 -198.09108 0 805200 -198.09108 -198.09108 -0.032840221 0.1032335 -0.11076001 -0.090994162 -198.09108 0 805300 -198.09108 -198.09108 -0.0085285624 -0.0032797339 -0.0013707849 -0.020935169 -198.09108 0 805323 -198.09108 -198.09108 0.015562249 0.015804973 0.0097512195 0.021130555 -198.09108 0 Loop time of 11.08 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 = -198.090911451 -198.091076908 -198.091076908 Force two-norm initial, final = 0.192107 0.000104547 Force max component initial, final = 0.144549 6.78349e-05 Final line search alpha, max atom move = 1 6.78349e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7145 | 9.7145 | 9.7145 | 0.0 | 87.68 Neigh | 0.56507 | 0.56507 | 0.56507 | 0.0 | 5.10 Comm | 0.27524 | 0.27524 | 0.27524 | 0.0 | 2.48 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.01 Other | | 0.5237 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 805323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805323 -198.11722 -198.11722 -11.999031 53.720143 -32.553255 -57.163981 -198.11722 0 805400 -198.11761 -198.11761 -2.3732294 -2.2625575 -1.2459918 -3.6111389 -198.11761 0 805500 -198.11763 -198.11763 -0.56035493 1.7077006 0.19154934 -3.5803148 -198.11763 0 805600 -198.11763 -198.11763 -0.13666021 0.59109966 -0.31684269 -0.6842376 -198.11763 0 805700 -198.11763 -198.11763 -0.3119152 -0.352308 -0.30836218 -0.27507542 -198.11763 0 805800 -198.11763 -198.11763 -0.061825882 -0.016964157 -0.11543202 -0.053081471 -198.11763 0 805900 -198.11763 -198.11763 0.010844901 0.015081232 0.055526005 -0.038072533 -198.11763 0 806000 -198.11763 -198.11763 0.04288107 0.046054261 0.088333206 -0.0057442563 -198.11763 0 806100 -198.11763 -198.11763 -0.0025607433 -0.0025256788 -0.0022312931 -0.0029252579 -198.11763 0 806200 -198.11763 -198.11763 -2.9563336e-07 -3.0651331e-06 -7.5063968e-07 2.9288727e-06 -198.11763 0 806204 -198.11763 -198.11763 1.4262782e-06 1.6882932e-05 -7.2031092e-06 -5.4009885e-06 -198.11763 0 Loop time of 15.3789 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 = -198.117220732 -198.117633865 -198.117633865 Force two-norm initial, final = 0.27542 6.9264e-08 Force max component initial, final = 0.183498 5.41773e-08 Final line search alpha, max atom move = 1 5.41773e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.614 | 13.614 | 13.614 | 0.0 | 88.53 Neigh | 0.63578 | 0.63578 | 0.63578 | 0.0 | 4.13 Comm | 0.34398 | 0.34398 | 0.34398 | 0.0 | 2.24 Output | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.13 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.14 Other | | 0.7421 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 Neighbor list builds = 159 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806204 -198.14786 -198.14786 -22.828126 51.081862 -44.031204 -75.535036 -198.14786 0 806300 -198.14834 -198.14834 2.9756946 2.9446373 3.4000132 2.5824333 -198.14834 0 806400 -198.14836 -198.14836 -0.0047109767 0.7829368 1.069343 -1.8664127 -198.14836 0 806500 -198.14836 -198.14836 -0.047419178 -0.13149763 -0.089123757 0.078363851 -198.14836 0 806600 -198.14836 -198.14836 -0.06683412 0.046418274 -0.10930888 -0.13761175 -198.14836 0 806700 -198.14836 -198.14836 -8.767459e-05 -0.00063376971 0.00019155903 0.00017918692 -198.14836 0 806800 -198.14836 -198.14836 -9.1449843e-05 -1.8447679e-05 -0.00014957658 -0.00010632527 -198.14836 0 806900 -198.14836 -198.14836 -1.0176297e-07 -3.9098579e-07 4.8663238e-07 -4.0093549e-07 -198.14836 0 807000 -198.14836 -198.14836 -2.9929088e-09 -1.1272783e-09 -4.9132014e-09 -2.9382466e-09 -198.14836 0 807100 -198.14836 -198.14836 7.4625125e-10 -4.4627594e-10 9.8901519e-10 1.6960145e-09 -198.14836 0 807151 -198.14836 -198.14836 7.330002e-10 1.2649373e-09 1.8140819e-11 9.1592251e-10 -198.14836 0 Loop time of 16.5208 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.147857764 -198.14836238 -198.14836238 Force two-norm initial, final = 0.328223 5.16632e-12 Force max component initial, final = 0.242442 4.0585e-12 Final line search alpha, max atom move = 1 4.0585e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.543 | 14.543 | 14.543 | 0.0 | 88.03 Neigh | 0.85118 | 0.85118 | 0.85118 | 0.0 | 5.15 Comm | 0.29918 | 0.29918 | 0.29918 | 0.0 | 1.81 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.13 Other | | 0.8045 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 180 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807151 -198.17989 -198.17989 -14.293867 75.640218 -48.921164 -69.600655 -198.17989 0 807200 -198.18038 -198.18038 -1.8382287 1.0166257 -3.7160709 -2.815241 -198.18038 0 807300 -198.1804 -198.1804 0.027315419 0.061753637 0.072935448 -0.052742829 -198.1804 0 807400 -198.1804 -198.1804 0.12713123 0.10080163 -0.065698316 0.34629037 -198.1804 0 807500 -198.1804 -198.1804 0.0067791812 0.0077269799 0.0099367209 0.0026738428 -198.1804 0 807600 -198.1804 -198.1804 5.3251789e-05 -0.00013630853 0.0001745391 0.00012152479 -198.1804 0 807700 -198.1804 -198.1804 5.0590542e-07 6.5612538e-06 -6.9279296e-06 1.8843921e-06 -198.1804 0 807732 -198.1804 -198.1804 1.8183206e-08 5.1520753e-07 -5.5441957e-07 9.376165e-08 -198.1804 0 Loop time of 9.88354 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179894312 -198.180404811 -198.180404811 Force two-norm initial, final = 0.368283 2.63655e-09 Force max component initial, final = 0.242744 1.77945e-09 Final line search alpha, max atom move = 1 1.77945e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8125 | 8.8125 | 8.8125 | 0.0 | 89.16 Neigh | 0.27325 | 0.27325 | 0.27325 | 0.0 | 2.76 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 2.49 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.18 Other | | 0.5344 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 807732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807732 -198.20913 -198.20913 -12.74698 80.156523 -54.600522 -63.796941 -198.20913 0 807800 -198.20957 -198.20957 -1.5618826 1.1890491 -1.9124573 -3.9622395 -198.20957 0 807900 -198.20959 -198.20959 2.0338778 2.8445087 1.9070505 1.3500741 -198.20959 0 808000 -198.20959 -198.20959 -0.48041759 -0.46382821 -0.3546075 -0.62281706 -198.20959 0 808100 -198.20959 -198.20959 -0.10747978 0.063471954 -0.21672601 -0.16918529 -198.20959 0 808200 -198.20959 -198.20959 -0.0005206344 -0.00088688887 0.002000255 -0.0026752693 -198.20959 0 808300 -198.20959 -198.20959 -7.6989953e-05 -0.0014756992 0.00019486056 0.0010498688 -198.20959 0 808400 -198.20959 -198.20959 -6.6699769e-06 5.3466553e-05 -9.6383387e-05 2.2906904e-05 -198.20959 0 808500 -198.20959 -198.20959 -1.7418657e-06 -1.7086912e-06 -1.8001491e-06 -1.7167567e-06 -198.20959 0 808600 -198.20959 -198.20959 -8.8516731e-09 -1.5747179e-08 -3.3886119e-09 -7.4192288e-09 -198.20959 0 808603 -198.20959 -198.20959 1.0516652e-09 -3.5304219e-10 4.0280731e-09 -5.2003518e-10 -198.20959 0 Loop time of 15.1055 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 = -198.209134269 -198.209593862 -198.209593862 Force two-norm initial, final = 0.37501 1.93079e-11 Force max component initial, final = 0.257214 1.29278e-11 Final line search alpha, max atom move = 1 1.29278e-11 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 87.10 Neigh | 0.92962 | 0.92962 | 0.92962 | 0.0 | 6.15 Comm | 0.2828 | 0.2828 | 0.2828 | 0.0 | 1.87 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.15 Other | | 0.7135 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 199.069 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808603 -198.23176 -198.23176 -9.6082996 79.195723 -58.407193 -49.613429 -198.23176 0 808700 -198.23207 -198.23207 0.1001768 0.71793718 0.57343468 -0.99084147 -198.23207 0 808800 -198.23208 -198.23208 0.048040902 0.034453223 0.095711227 0.013958255 -198.23208 0 808900 -198.23208 -198.23208 0.003706695 0.0070586743 0.0021627202 0.0018986906 -198.23208 0 808947 -198.23208 -198.23208 0.0010277466 -0.0038077858 0.0063506218 0.00054040376 -198.23208 0 Loop time of 6.14425 on 1 procs for 344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.231762236 -198.23207872 -198.23207872 Force two-norm initial, final = 0.355245 2.42426e-05 Force max component initial, final = 0.25411 2.03811e-05 Final line search alpha, max atom move = 1 2.03811e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2109 | 5.2109 | 5.2109 | 0.0 | 84.81 Neigh | 0.54962 | 0.54962 | 0.54962 | 0.0 | 8.95 Comm | 0.097214 | 0.097214 | 0.097214 | 0.0 | 1.58 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.01 Other | | 0.2857 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23413 ave 23413 max 23413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23413 Ave neighs/atom = 201.836 Neighbor list builds = 107 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 : 808947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808947 -198.24381 -198.24381 -4.8519948 72.306679 -59.989278 -26.873386 -198.24381 0 809000 -198.24395 -198.24395 0.37191474 0.49421289 0.13414537 0.48738595 -198.24395 0 809100 -198.24395 -198.24395 0.020818007 0.024937941 0.075903164 -0.038387083 -198.24395 0 809200 -198.24395 -198.24395 0.013813181 0.017363437 0.0052597152 0.01881639 -198.24395 0 809300 -198.24395 -198.24395 -0.0034292238 -0.026668215 0.025020575 -0.0086400318 -198.24395 0 809384 -198.24395 -198.24395 0.00029234394 0.00074791391 -0.00030100063 0.00043011855 -198.24395 0 Loop time of 7.26903 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.243807027 -198.243952299 -198.243952299 Force two-norm initial, final = 0.314127 3.01029e-06 Force max component initial, final = 0.231991 2.39875e-06 Final line search alpha, max atom move = 1 2.39875e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6079 | 6.6079 | 6.6079 | 0.0 | 90.90 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 1.68 Comm | 0.080553 | 0.080553 | 0.080553 | 0.0 | 1.11 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.01 Other | | 0.4576 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 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 : 809384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809384 -198.24175 -198.24175 1.3418356 59.591255 -59.155642 3.589894 -198.24175 0 809400 -198.2418 -198.2418 -1.1731013 -2.7983718 1.8065798 -2.5275118 -198.2418 0 809500 -198.24181 -198.24181 0.21577285 0.35326548 0.1304398 0.16361329 -198.24181 0 809600 -198.24181 -198.24181 0.48202064 0.43760309 0.84430963 0.16414919 -198.24181 0 809700 -198.24181 -198.24181 0.10551985 0.10994871 0.17818642 0.028424433 -198.24181 0 809800 -198.24181 -198.24181 -0.0040792472 -0.0051864418 -0.0024484317 -0.0046028682 -198.24181 0 809900 -198.24181 -198.24181 -8.7488132e-05 -0.00022463567 -0.00014827066 0.00011044194 -198.24181 0 809956 -198.24181 -198.24181 -9.2752401e-06 -1.7524353e-05 3.4275432e-06 -1.3728911e-05 -198.24181 0 Loop time of 9.39352 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24174513 -198.241807077 -198.241807077 Force two-norm initial, final = 0.269729 7.72518e-08 Force max component initial, final = 0.191189 5.62091e-08 Final line search alpha, max atom move = 1 5.62091e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6309 | 8.6309 | 8.6309 | 0.0 | 91.88 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.22 Comm | 0.22025 | 0.22025 | 0.22025 | 0.0 | 2.34 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.01 Other | | 0.5201 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 809956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809956 -198.22318 -198.22318 8.5570311 41.862515 -55.914214 39.722792 -198.22318 0 810000 -198.22336 -198.22336 -2.4701595 -6.1773943 0.21482089 -1.447905 -198.22336 0 810100 -198.22337 -198.22337 -0.2154546 -0.5729721 0.0078689702 -0.081260662 -198.22337 0 810200 -198.22337 -198.22337 -0.33555639 -0.016268095 -0.61448171 -0.37591936 -198.22337 0 810300 -198.22337 -198.22337 -0.053400659 0.016030563 0.24618588 -0.42241842 -198.22337 0 810400 -198.22337 -198.22337 0.068572159 0.14536807 0.033425186 0.02692322 -198.22337 0 810500 -198.22337 -198.22337 0.0032281285 0.0017349551 0.0085710559 -0.00062162564 -198.22337 0 810600 -198.22337 -198.22337 0.0018761154 0.0050047312 0.0024185343 -0.0017949191 -198.22337 0 810700 -198.22337 -198.22337 0.00024064539 0.00024405847 0.00023160994 0.00024626776 -198.22337 0 810768 -198.22337 -198.22337 -8.3710224e-09 -9.0678856e-07 1.001166e-07 7.8155889e-07 -198.22337 0 Loop time of 13.4239 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223175466 -198.223367657 -198.223367657 Force two-norm initial, final = 0.259286 4.00407e-09 Force max component initial, final = 0.179393 2.90893e-09 Final line search alpha, max atom move = 1 2.90893e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 91.97 Neigh | 0.10244 | 0.10244 | 0.10244 | 0.0 | 0.76 Comm | 0.22522 | 0.22522 | 0.22522 | 0.0 | 1.68 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.15 Modify | 0.04241 | 0.04241 | 0.04241 | 0.0 | 0.32 Other | | 0.6877 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 810768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810768 -198.18771 -198.18771 9.8656566 22.382294 -50.523887 57.738563 -198.18771 0 810800 -198.18818 -198.18818 -0.65167056 -1.6577587 0.34866094 -0.6459139 -198.18818 0 810900 -198.1882 -198.1882 -0.17929302 0.28314008 -0.12595472 -0.69506442 -198.1882 0 811000 -198.1882 -198.1882 -0.19709079 -0.30141967 -0.033281511 -0.2565712 -198.1882 0 811100 -198.1882 -198.1882 -0.15107689 -0.27568677 -0.074450901 -0.10309299 -198.1882 0 811200 -198.1882 -198.1882 -0.09141322 0.036299798 -0.098102088 -0.21243737 -198.1882 0 811300 -198.1882 -198.1882 -0.003699299 -0.018578798 -0.0031976002 0.010678501 -198.1882 0 811400 -198.1882 -198.1882 0.0035989097 0.0081632986 0.0032598817 -0.00062645112 -198.1882 0 811500 -198.1882 -198.1882 -0.00047406026 -0.00061607314 -0.00060339541 -0.00020271224 -198.1882 0 811569 -198.1882 -198.1882 -2.7819068e-07 -7.2839874e-06 6.7407197e-06 -2.9130434e-07 -198.1882 0 Loop time of 13.3449 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187706884 -198.188202803 -198.188202803 Force two-norm initial, final = 0.261702 3.21453e-08 Force max component initial, final = 0.185256 2.33703e-08 Final line search alpha, max atom move = 1 2.33703e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 90.57 Neigh | 0.16543 | 0.16543 | 0.16543 | 0.0 | 1.24 Comm | 0.28631 | 0.28631 | 0.28631 | 0.0 | 2.15 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.01 Other | | 0.8047 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 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 : 811569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811569 -198.13676 -198.13676 34.637974 5.2034536 -37.442513 136.15298 -198.13676 0 811600 -198.13795 -198.13795 -11.326467 -10.042219 -18.792243 -5.1449388 -198.13795 0 811700 -198.13819 -198.13819 -1.0553513 0.79641191 -3.5167185 -0.44574745 -198.13819 0 811800 -198.13821 -198.13821 -0.27073728 -1.2262836 0.016795892 0.3972759 -198.13821 0 811900 -198.13821 -198.13821 0.13255089 0.3262632 0.22609344 -0.15470397 -198.13821 0 812000 -198.13821 -198.13821 0.077168374 0.028588679 -0.32636792 0.52928436 -198.13821 0 812100 -198.13821 -198.13821 0.023946011 0.011421801 0.029506545 0.030909688 -198.13821 0 812200 -198.13821 -198.13821 5.0227946e-05 -7.1236257e-05 0.0003530596 -0.0001311395 -198.13821 0 812300 -198.13821 -198.13821 2.8765734e-05 4.8578592e-05 3.7011284e-05 7.0732482e-07 -198.13821 0 812400 -198.13821 -198.13821 2.5713836e-06 1.5416515e-07 4.0076975e-06 3.5522883e-06 -198.13821 0 812500 -198.13821 -198.13821 1.1530086e-08 -1.4659699e-08 3.2308092e-08 1.6941864e-08 -198.13821 0 812600 -198.13821 -198.13821 -1.9425266e-09 -1.2047881e-09 7.409081e-10 -5.3636999e-09 -198.13821 0 812635 -198.13821 -198.13821 -3.2566207e-09 -3.1047358e-09 -2.9430887e-09 -3.7220375e-09 -198.13821 0 Loop time of 18.0844 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136758283 -198.138210554 -198.138210554 Force two-norm initial, final = 0.460522 2.80892e-11 Force max component initial, final = 0.436878 1.1941e-11 Final line search alpha, max atom move = 1 1.1941e-11 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.084 | 16.084 | 16.084 | 0.0 | 88.94 Neigh | 0.69091 | 0.69091 | 0.69091 | 0.0 | 3.82 Comm | 0.40466 | 0.40466 | 0.40466 | 0.0 | 2.24 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 0.9022 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 149 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 : 812635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812635 -198.07348 -198.07348 28.469274 -24.54576 -35.580104 145.53369 -198.07348 0 812700 -198.07545 -198.07545 1.3258164 5.686531 0.37006449 -2.0791464 -198.07545 0 812800 -198.07554 -198.07554 -0.039456037 -2.3362724 -1.0632458 3.2811501 -198.07554 0 812900 -198.07555 -198.07555 0.32437359 0.29305217 0.26032307 0.41974554 -198.07555 0 813000 -198.07555 -198.07555 0.090366033 0.22642996 0.12053905 -0.075870911 -198.07555 0 813100 -198.07555 -198.07555 0.015215967 0.039687488 0.012467204 -0.0065067911 -198.07555 0 813200 -198.07555 -198.07555 -0.00058011582 0.0092597256 -0.0055148687 -0.0054852044 -198.07555 0 813300 -198.07555 -198.07555 0.00014052691 -0.0013121747 0.00092723345 0.00080652201 -198.07555 0 813400 -198.07555 -198.07555 -0.00010839759 -0.00011033824 -0.00011248683 -0.0001023677 -198.07555 0 813430 -198.07555 -198.07555 -2.1008279e-05 -3.9009491e-06 -3.0154209e-06 -5.6108466e-05 -198.07555 0 Loop time of 14.3476 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.073483323 -198.075554519 -198.075554519 Force two-norm initial, final = 0.497197 1.81003e-07 Force max component initial, final = 0.467078 1.80035e-07 Final line search alpha, max atom move = 1 1.80035e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 82.56 Neigh | 1.3323 | 1.3323 | 1.3323 | 0.0 | 9.29 Comm | 0.1782 | 0.1782 | 0.1782 | 0.0 | 1.24 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.01 Other | | 0.9897 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 252 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813430 -198.00177 -198.00177 26.493575 -36.970006 -36.297995 152.74873 -198.00177 0 813500 -198.00408 -198.00408 -1.8870376 -5.1601289 -8.2570658 7.7560821 -198.00408 0 813600 -198.00415 -198.00415 -0.71477564 1.7670437 -2.6856414 -1.2257292 -198.00415 0 813700 -198.00415 -198.00415 -0.065821556 -0.24225187 0.25299725 -0.20821005 -198.00415 0 813800 -198.00415 -198.00415 -0.4182289 -0.47304509 -0.15225149 -0.62939012 -198.00415 0 813900 -198.00415 -198.00415 -0.030740855 -0.12143909 -0.096185095 0.12540162 -198.00415 0 814000 -198.00415 -198.00415 -0.015293749 -0.032853076 -0.057565586 0.044537414 -198.00415 0 814100 -198.00415 -198.00415 -0.017039124 0.0020990082 -0.010288776 -0.042927604 -198.00415 0 814200 -198.00415 -198.00415 -0.00050924291 0.0014942985 -0.0046900479 0.0016680206 -198.00415 0 814289 -198.00415 -198.00415 -0.0018311427 -0.0046151218 -0.0050091918 0.0041308855 -198.00415 0 Loop time of 14.6605 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.001766938 -198.004151938 -198.004151938 Force two-norm initial, final = 0.529948 2.98351e-05 Force max component initial, final = 0.490352 1.60845e-05 Final line search alpha, max atom move = 1 1.60845e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.97 | 12.97 | 12.97 | 0.0 | 88.47 Neigh | 0.57575 | 0.57575 | 0.57575 | 0.0 | 3.93 Comm | 0.32297 | 0.32297 | 0.32297 | 0.0 | 2.20 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.12 Other | | 0.7731 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 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 : 814289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814289 -197.9256 -197.9256 37.706992 -42.631397 -26.156642 181.90901 -197.9256 0 814300 -197.9278 -197.9278 5.2621105 4.9946134 3.1093244 7.6823938 -197.9278 0 814400 -197.92841 -197.92841 -7.3636011 -7.9760779 -6.4007398 -7.7139856 -197.92841 0 814500 -197.92845 -197.92845 0.28933405 1.5396779 0.91613437 -1.5878101 -197.92845 0 814600 -197.92846 -197.92846 0.36349943 0.44607683 0.32837422 0.31604725 -197.92846 0 814700 -197.92846 -197.92846 -0.047549146 -0.79008243 0.35580769 0.2916273 -197.92846 0 814800 -197.92846 -197.92846 -0.005658835 -0.1253566 -0.099175019 0.20755512 -197.92846 0 814900 -197.92846 -197.92846 -0.070251911 -0.098697505 0.01523066 -0.12728889 -197.92846 0 815000 -197.92846 -197.92846 0.00011149408 -0.0048271122 -0.0068391669 0.012000761 -197.92846 0 815067 -197.92846 -197.92846 0.0025079293 0.0021346815 0.00089438814 0.0044947181 -197.92846 0 Loop time of 14.3111 on 1 procs for 778 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.925599464 -197.928461923 -197.928461923 Force two-norm initial, final = 0.61821 1.65919e-05 Force max component initial, final = 0.584078 1.44287e-05 Final line search alpha, max atom move = 1 1.44287e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.815 | 11.815 | 11.815 | 0.0 | 82.56 Neigh | 1.5238 | 1.5238 | 1.5238 | 0.0 | 10.65 Comm | 0.31173 | 0.31173 | 0.31173 | 0.0 | 2.18 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.6587 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 315 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815067 -197.84921 -197.84921 53.339592 -53.92345 2.347364 211.59486 -197.84921 0 815100 -197.85227 -197.85227 -5.8850871 1.0714049 -9.9094277 -8.8172385 -197.85227 0 815200 -197.85253 -197.85253 -1.357338 -1.6298187 0.40872201 -2.8509172 -197.85253 0 815300 -197.85254 -197.85254 -0.9211091 -1.4239683 -1.0299646 -0.30939445 -197.85254 0 815400 -197.85254 -197.85254 0.095385528 0.48296726 0.15203172 -0.34884239 -197.85254 0 815500 -197.85254 -197.85254 -0.060166534 0.11606012 -0.15674053 -0.1398192 -197.85254 0 815600 -197.85254 -197.85254 0.03062116 0.0094722703 0.033092125 0.049299084 -197.85254 0 815700 -197.85254 -197.85254 0.021305279 0.045785419 -0.0014410162 0.019571435 -197.85254 0 815800 -197.85254 -197.85254 0.020713803 0.011651907 0.030868385 0.019621118 -197.85254 0 815900 -197.85254 -197.85254 -0.00076155456 -0.00071233004 -0.00063617463 -0.00093615901 -197.85254 0 816000 -197.85254 -197.85254 7.3697618e-05 0.00011151982 -8.6587993e-07 0.00011043891 -197.85254 0 816100 -197.85254 -197.85254 -9.1435409e-07 2.5113034e-07 -1.653527e-06 -1.3406656e-06 -197.85254 0 816200 -197.85254 -197.85254 9.225424e-09 2.6150088e-07 2.6553069e-07 -4.993553e-07 -197.85254 0 816300 -197.85254 -197.85254 -4.9959312e-10 2.0170245e-09 -8.3475219e-10 -2.6810516e-09 -197.85254 0 816306 -197.85254 -197.85254 7.1181863e-10 -2.1610766e-09 1.0278001e-09 3.2687324e-09 -197.85254 0 Loop time of 20.8539 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849209477 -197.852537457 -197.852537457 Force two-norm initial, final = 0.712849 1.45737e-11 Force max component initial, final = 0.67957 1.04966e-11 Final line search alpha, max atom move = 1 1.04966e-11 Iterations, force evaluations = 1239 2477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 90.75 Neigh | 0.51094 | 0.51094 | 0.51094 | 0.0 | 2.45 Comm | 0.41198 | 0.41198 | 0.41198 | 0.0 | 1.98 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0025146 | 0.0025146 | 0.0025146 | 0.0 | 0.01 Other | | 1.004 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816306 -197.83692 -197.83692 3.8638241 -0.97298394 -31.390856 43.955313 -197.83692 0 816400 -197.83708 -197.83708 -4.5939587 -3.9057302 -5.605183 -4.2709628 -197.83708 0 816500 -197.83709 -197.83709 -1.1641901 -1.3617754 -1.1327467 -0.99804811 -197.83709 0 816600 -197.8371 -197.8371 0.011713919 0.012801797 -0.01067168 0.033011639 -197.8371 0 816700 -197.8371 -197.8371 -0.014550987 -0.013446623 -0.032955554 0.0027492166 -197.8371 0 816800 -197.8371 -197.8371 -0.0010835364 0.0084960928 0.00043654157 -0.012183244 -197.8371 0 816831 -197.8371 -197.8371 0.0001097982 0.00048011005 1.7139347e-05 -0.00016785478 -197.8371 0 Loop time of 9.2178 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.836920212 -197.837095746 -197.837095746 Force two-norm initial, final = 0.175236 5.6294e-06 Force max component initial, final = 0.141226 1.54265e-06 Final line search alpha, max atom move = 1 1.54265e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1298 | 8.1298 | 8.1298 | 0.0 | 88.20 Neigh | 0.50201 | 0.50201 | 0.50201 | 0.0 | 5.45 Comm | 0.1766 | 0.1766 | 0.1766 | 0.0 | 1.92 Output | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.22 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.01 Other | | 0.3878 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 120 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 : 816831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816831 -197.7599 -197.7599 40.665243 -56.326467 -13.858493 192.18069 -197.7599 0 816900 -197.76276 -197.76276 -12.804786 -0.32900889 -19.720313 -18.365035 -197.76276 0 817000 -197.76286 -197.76286 -0.75885684 -1.2696662 -1.4190399 0.41213553 -197.76286 0 817100 -197.76287 -197.76287 0.10958826 0.28817263 -0.046162534 0.086754668 -197.76287 0 817200 -197.76287 -197.76287 0.03334649 0.12961437 0.0023005734 -0.031875473 -197.76287 0 817300 -197.76287 -197.76287 0.0044308289 0.0068676273 0.008056041 -0.0016311816 -197.76287 0 817400 -197.76288 -197.76288 -0.0011961584 -0.00092030787 -0.0010867918 -0.0015813756 -197.76288 0 817500 -197.76288 -197.76288 8.094722e-06 -0.00013288815 -4.0774044e-05 0.00019794636 -197.76288 0 817600 -197.76288 -197.76288 3.8665401e-09 -2.1818216e-08 3.2292805e-08 1.125032e-09 -197.76288 0 817601 -197.76288 -197.76288 3.8665401e-09 -2.1818216e-08 3.2292805e-08 1.125032e-09 -197.76288 0 Loop time of 13.46 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.759902124 -197.762875002 -197.762875002 Force two-norm initial, final = 0.656677 8.06708e-09 Force max component initial, final = 0.617508 1.71713e-09 Final line search alpha, max atom move = 0.5 8.58565e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.721 | 11.721 | 11.721 | 0.0 | 87.08 Neigh | 0.74738 | 0.74738 | 0.74738 | 0.0 | 5.55 Comm | 0.30262 | 0.30262 | 0.30262 | 0.0 | 2.25 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 0.6867 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817601 -197.69231 -197.69231 26.004094 -65.970386 -6.6487899 150.63146 -197.69231 0 817700 -197.6944 -197.6944 -1.5516541 1.7794479 -9.0475251 2.6131147 -197.6944 0 817800 -197.69447 -197.69447 0.80759913 0.59056077 -0.0030198528 1.8352565 -197.69447 0 817900 -197.69447 -197.69447 0.74624597 0.84221 0.41304857 0.98347933 -197.69447 0 818000 -197.69447 -197.69447 0.073711495 -0.0046546638 0.17938301 0.046406136 -197.69447 0 818100 -197.69447 -197.69447 0.04957675 -0.016911614 -0.11040882 0.27605068 -197.69447 0 818200 -197.69447 -197.69447 0.021451196 0.034645369 0.016521559 0.013186661 -197.69447 0 818300 -197.69447 -197.69447 0.02519494 0.017276277 0.055280361 0.0030281808 -197.69447 0 818400 -197.69447 -197.69447 -3.4001153e-05 -0.0016693171 0.00088282247 0.00068449115 -197.69447 0 818500 -197.69447 -197.69447 2.4101557e-06 -5.6171744e-05 0.00012436556 -6.0963352e-05 -197.69447 0 818600 -197.69447 -197.69447 -1.3220903e-07 -1.1857443e-07 -1.3963077e-07 -1.384219e-07 -197.69447 0 818698 -197.69447 -197.69447 -1.8301572e-09 1.3147497e-08 7.504796e-09 -2.6142765e-08 -197.69447 0 Loop time of 18.91 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.692306224 -197.694473841 -197.694473841 Force two-norm initial, final = 0.540464 9.77686e-11 Force max component initial, final = 0.484182 8.40195e-11 Final line search alpha, max atom move = 1 8.40195e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.578 | 16.578 | 16.578 | 0.0 | 87.67 Neigh | 0.959 | 0.959 | 0.959 | 0.0 | 5.07 Comm | 0.39796 | 0.39796 | 0.39796 | 0.0 | 2.10 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.01 Other | | 0.9723 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 220 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818698 -197.63199 -197.63199 19.729481 -70.381297 -9.2240015 138.79374 -197.63199 0 818700 -197.63214 -197.63214 20.115769 30.250727 22.217971 7.87861 -197.63214 0 818800 -197.63363 -197.63363 -0.14162313 -1.8375429 -0.59221577 2.0048893 -197.63363 0 818900 -197.63365 -197.63365 -0.14302406 0.46958908 -0.26648541 -0.63217586 -197.63365 0 819000 -197.63365 -197.63365 -0.17007748 -0.28410735 -0.05839572 -0.16772937 -197.63365 0 819100 -197.63365 -197.63365 -0.079590451 -0.10978712 -0.064795706 -0.064188527 -197.63365 0 819200 -197.63365 -197.63365 -0.032114436 0.013467182 0.00019693211 -0.11000742 -197.63365 0 819300 -197.63365 -197.63365 0.0062273566 0.0066569665 -0.039884955 0.051910059 -197.63365 0 819400 -197.63365 -197.63365 0.0020729204 0.0078721697 -0.0010725492 -0.00058085931 -197.63365 0 819500 -197.63365 -197.63365 -0.0021098805 -0.0030486314 -0.0023719852 -0.00090902498 -197.63365 0 819600 -197.63365 -197.63365 0.00011210626 0.00013718811 9.8505447e-05 0.00010062521 -197.63365 0 819700 -197.63365 -197.63365 -1.9045523e-06 -2.3518894e-06 -4.0157651e-06 6.5399764e-07 -197.63365 0 819800 -197.63365 -197.63365 -5.7183454e-08 -1.6668502e-08 -1.095476e-07 -4.5334262e-08 -197.63365 0 819894 -197.63365 -197.63365 -5.3095702e-11 1.4197847e-10 -3.5630137e-10 5.5035797e-11 -197.63365 0 Loop time of 19.9023 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.631985569 -197.633652988 -197.633652988 Force two-norm initial, final = 0.510606 3.17225e-12 Force max component initial, final = 0.446231 1.14566e-12 Final line search alpha, max atom move = 1 1.14566e-12 Iterations, force evaluations = 1196 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.901 | 17.901 | 17.901 | 0.0 | 89.95 Neigh | 0.52612 | 0.52612 | 0.52612 | 0.0 | 2.64 Comm | 0.47316 | 0.47316 | 0.47316 | 0.0 | 2.38 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.018694 | 0.018694 | 0.018694 | 0.0 | 0.09 Other | | 0.9826 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 819894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819894 -197.58119 -197.58119 6.3905728 -76.609677 -11.236047 107.01744 -197.58119 0 819900 -197.58196 -197.58196 -1.5487781 -13.908967 -4.0368611 13.299494 -197.58196 0 820000 -197.58224 -197.58224 1.8071016 1.0013424 -2.0195651 6.4395276 -197.58224 0 820100 -197.58226 -197.58226 -2.0431312 -2.9363005 -1.9471364 -1.2459566 -197.58226 0 820200 -197.58226 -197.58226 0.11503739 0.063439282 0.14554143 0.13613144 -197.58226 0 820300 -197.58226 -197.58226 0.15965228 0.264897 0.082600907 0.13145892 -197.58226 0 820400 -197.58226 -197.58226 0.013757611 0.036150473 0.019799865 -0.014677505 -197.58226 0 820500 -197.58226 -197.58226 0.0095672768 -0.0028818935 0.0098697301 0.021713994 -197.58226 0 820600 -197.58226 -197.58226 0.084748176 0.090050152 0.08069703 0.083497346 -197.58226 0 820700 -197.58226 -197.58226 -3.7027301e-06 5.952645e-05 4.3885558e-05 -0.0001145202 -197.58226 0 820800 -197.58226 -197.58226 2.1063145e-06 2.2153825e-06 2.4783156e-06 1.6252454e-06 -197.58226 0 820825 -197.58226 -197.58226 -3.7710502e-08 -1.0041065e-08 -5.6272102e-08 -4.6818338e-08 -197.58226 0 Loop time of 16.1598 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 = -197.581190638 -197.582259888 -197.582259888 Force two-norm initial, final = 0.432188 1.14456e-09 Force max component initial, final = 0.344132 2.02805e-10 Final line search alpha, max atom move = 1 2.02805e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.169 | 14.169 | 14.169 | 0.0 | 87.68 Neigh | 0.93849 | 0.93849 | 0.93849 | 0.0 | 5.81 Comm | 0.38451 | 0.38451 | 0.38451 | 0.0 | 2.38 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.01 Other | | 0.6659 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 196 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820825 -197.54173 -197.54173 18.881853 -41.141833 -3.0117451 100.79914 -197.54173 0 820900 -197.54249 -197.54249 -0.32559474 -0.77653051 -0.71724467 0.51699096 -197.54249 0 821000 -197.54251 -197.54251 0.18406022 0.42320632 0.41250704 -0.2835327 -197.54251 0 821100 -197.54251 -197.54251 -0.31962543 -0.21520718 -0.209875 -0.53379413 -197.54251 0 821200 -197.54251 -197.54251 -0.15200512 -0.12474168 -0.11580863 -0.21546505 -197.54251 0 821300 -197.54251 -197.54251 -0.042648346 -0.058202431 -0.007443712 -0.062298895 -197.54251 0 821400 -197.54251 -197.54251 0.015577838 0.019891064 -0.0038727416 0.030715192 -197.54251 0 821500 -197.54251 -197.54251 -0.012742846 -0.0066074181 0.015359558 -0.046980678 -197.54251 0 821600 -197.54251 -197.54251 0.004207658 0.011849504 -0.0079639086 0.0087373783 -197.54251 0 821700 -197.54251 -197.54251 -0.0010418263 -0.0017309769 -0.00029353797 -0.0011009639 -197.54251 0 821800 -197.54251 -197.54251 5.2962868e-06 -7.1790389e-06 5.4288796e-06 1.763902e-05 -197.54251 0 821900 -197.54251 -197.54251 -3.1610856e-07 7.4659115e-07 1.7594847e-07 -1.8708653e-06 -197.54251 0 822000 -197.54251 -197.54251 -1.4890158e-09 -5.1156399e-09 5.3763004e-09 -4.7277079e-09 -197.54251 0 822089 -197.54251 -197.54251 1.1443094e-09 1.3975104e-09 1.2842437e-09 7.511741e-10 -197.54251 0 Loop time of 21.4575 on 1 procs for 1264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.541733641 -197.542511007 -197.542511007 Force two-norm initial, final = 0.356107 8.6179e-12 Force max component initial, final = 0.324163 4.49556e-12 Final line search alpha, max atom move = 1 4.49556e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.359 | 19.359 | 19.359 | 0.0 | 90.22 Neigh | 0.60874 | 0.60874 | 0.60874 | 0.0 | 2.84 Comm | 0.36123 | 0.36123 | 0.36123 | 0.0 | 1.68 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.20 Other | | 1.085 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 148 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822089 -197.51482 -197.51482 15.864485 -25.572445 2.4398343 70.726064 -197.51482 0 822100 -197.51511 -197.51511 -1.8234656 -0.74730114 -0.75636087 -3.9667349 -197.51511 0 822200 -197.51519 -197.51519 0.82538524 0.094789473 0.68097222 1.700394 -197.51519 0 822300 -197.5152 -197.5152 0.026919395 0.061377341 0.071893169 -0.052512323 -197.5152 0 822400 -197.5152 -197.5152 -0.18629948 -0.4278064 -0.14224283 0.011150803 -197.5152 0 822500 -197.5152 -197.5152 0.0014256918 0.0088932289 0.010062421 -0.014678575 -197.5152 0 822600 -197.5152 -197.5152 0.00042607875 -5.5643035e-05 0.0013144553 1.9423963e-05 -197.5152 0 822615 -197.5152 -197.5152 -0.00014921412 0.0012415484 -0.0014424564 -0.00024673439 -197.5152 0 Loop time of 9.05285 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.514815875 -197.515199153 -197.515199153 Force two-norm initial, final = 0.246261 6.67325e-06 Force max component initial, final = 0.227493 4.64008e-06 Final line search alpha, max atom move = 1 4.64008e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0925 | 8.0925 | 8.0925 | 0.0 | 89.39 Neigh | 0.34024 | 0.34024 | 0.34024 | 0.0 | 3.76 Comm | 0.22699 | 0.22699 | 0.22699 | 0.0 | 2.51 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.3918 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 822615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822615 -197.49977 -197.49977 7.3339645 -22.481414 -0.39192099 44.875228 -197.49977 0 822700 -197.4999 -197.4999 -0.33823071 -1.3230819 0.56725655 -0.25886678 -197.4999 0 822800 -197.4999 -197.4999 0.052382942 0.059273599 0.020308738 0.07756649 -197.4999 0 822900 -197.4999 -197.4999 0.012674982 0.05350976 -0.040794998 0.025310185 -197.4999 0 823000 -197.4999 -197.4999 -0.021955344 0.0036803622 0.012528028 -0.082074423 -197.4999 0 823100 -197.4999 -197.4999 0.010611379 0.010732981 -0.019316255 0.040417411 -197.4999 0 823200 -197.4999 -197.4999 -0.0049464395 0.016545636 -0.0071023556 -0.024282599 -197.4999 0 823300 -197.4999 -197.4999 0.0014281955 0.0018425728 -0.0085815409 0.011023555 -197.4999 0 823400 -197.4999 -197.4999 -4.1590693e-07 -1.1355349e-06 2.2580009e-06 -2.3701868e-06 -197.4999 0 823500 -197.4999 -197.4999 2.6782516e-07 5.0126095e-07 3.4011983e-07 -3.7905281e-08 -197.4999 0 823562 -197.4999 -197.4999 1.4093458e-10 1.2975558e-09 -2.2976001e-09 1.4228481e-09 -197.4999 0 Loop time of 15.6705 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499773409 -197.499902988 -197.499902988 Force two-norm initial, final = 0.16332 3.28917e-11 Force max component initial, final = 0.144361 7.45762e-12 Final line search alpha, max atom move = 1 7.45762e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.332 | 14.332 | 14.332 | 0.0 | 91.46 Neigh | 0.1908 | 0.1908 | 0.1908 | 0.0 | 1.22 Comm | 0.3215 | 0.3215 | 0.3215 | 0.0 | 2.05 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.01 Other | | 0.8244 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 823562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823562 -197.49762 -197.49762 7.1140174 -0.65318027 1.5355652 20.459667 -197.49762 0 823600 -197.49763 -197.49763 1.0237338 -0.0022023553 2.0149295 1.0584744 -197.49763 0 823700 -197.49764 -197.49764 -0.07545274 -0.099386608 -0.1139958 -0.012975809 -197.49764 0 823800 -197.49764 -197.49764 0.0056445808 0.025307886 0.014881362 -0.023255506 -197.49764 0 823900 -197.49764 -197.49764 0.0020545555 -0.0019984407 0.0014987777 0.0066633294 -197.49764 0 823996 -197.49764 -197.49764 -0.00024829668 -0.00067066101 0.0006143585 -0.00068858753 -197.49764 0 Loop time of 7.09244 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.497620616 -197.497636344 -197.497636344 Force two-norm initial, final = 0.0664192 3.67904e-06 Force max component initial, final = 0.0658215 2.21528e-06 Final line search alpha, max atom move = 1 2.21528e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.569 | 6.569 | 6.569 | 0.0 | 92.62 Neigh | 0.071169 | 0.071169 | 0.071169 | 0.0 | 1.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 1.57 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.01 Other | | 0.3398 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 823996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823996 -197.5086 -197.5086 0.71236646 18.285989 -5.8696951 -10.279195 -197.5086 0 824000 -197.50864 -197.50864 -13.127887 2.2248549 -18.022612 -23.585905 -197.50864 0 824100 -197.50868 -197.50868 0.065670016 0.35245744 0.36338948 -0.51883687 -197.50868 0 824200 -197.50868 -197.50868 0.046183734 -0.015376527 0.0010577095 0.15287002 -197.50868 0 824300 -197.50868 -197.50868 -0.3013548 -0.45736226 -0.32464916 -0.12205297 -197.50868 0 824400 -197.50868 -197.50868 -0.00053047112 -0.0016356285 -0.0015164733 0.0015606884 -197.50868 0 824500 -197.50868 -197.50868 -1.0126321e-05 -0.0002651845 -9.745347e-05 0.000332259 -197.50868 0 824600 -197.50868 -197.50868 -4.3940023e-06 0.00010542894 -0.00013731033 1.8699382e-05 -197.50868 0 824700 -197.50868 -197.50868 -2.6676093e-07 -5.4868258e-06 3.5861967e-06 1.1003463e-06 -197.50868 0 824800 -197.50868 -197.50868 1.3971462e-08 1.0088022e-09 2.5422185e-08 1.5483399e-08 -197.50868 0 824900 -197.50868 -197.50868 -7.7246057e-11 7.4091769e-10 -3.7882345e-10 -5.9383241e-10 -197.50868 0 825000 -197.50868 -197.50868 6.8554714e-10 3.4143463e-09 -2.445513e-09 1.0878081e-09 -197.50868 0 825025 -197.50868 -197.50868 -1.0087893e-10 -2.0508219e-10 8.3175542e-12 -1.0587216e-10 -197.50868 0 Loop time of 17.0375 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.508597841 -197.508680256 -197.508680256 Force two-norm initial, final = 0.0723466 1.12886e-12 Force max component initial, final = 0.0588313 6.59765e-13 Final line search alpha, max atom move = 1 6.59765e-13 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 91.01 Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 1.24 Comm | 0.20884 | 0.20884 | 0.20884 | 0.0 | 1.23 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 0.01 Other | | 1.109 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 825025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825025 -197.53197 -197.53197 -14.096598 20.87913 -3.9861458 -59.182779 -197.53197 0 825100 -197.53224 -197.53224 -0.35885523 -1.4454569 -0.10124498 0.47013615 -197.53224 0 825200 -197.53224 -197.53224 -0.099178522 -0.21585876 0.019833837 -0.10151065 -197.53224 0 825300 -197.53224 -197.53224 -0.050465966 0.025724933 -0.18849636 0.011373532 -197.53224 0 825400 -197.53224 -197.53224 -0.08248472 -0.098775878 -0.082499173 -0.06617911 -197.53224 0 825500 -197.53224 -197.53224 0.0020410457 0.00013027827 0.0019644983 0.0040283606 -197.53224 0 825600 -197.53224 -197.53224 1.7178129e-06 -2.315989e-05 3.6746751e-05 -8.433423e-06 -197.53224 0 825700 -197.53224 -197.53224 3.2705227e-07 1.9299103e-06 1.0125714e-06 -1.9613248e-06 -197.53224 0 825800 -197.53224 -197.53224 3.6175072e-08 2.70999e-08 4.6346072e-08 3.5079244e-08 -197.53224 0 825900 -197.53224 -197.53224 -1.5307877e-09 -2.1774266e-09 2.2861138e-09 -4.7010503e-09 -197.53224 0 825928 -197.53224 -197.53224 -1.5266531e-09 -8.5902582e-10 2.9088546e-09 -6.629788e-09 -197.53224 0 Loop time of 14.9878 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.531972661 -197.532242205 -197.532242205 Force two-norm initial, final = 0.205739 3.89607e-11 Force max component initial, final = 0.190407 2.13303e-11 Final line search alpha, max atom move = 1 2.13303e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.708 | 13.708 | 13.708 | 0.0 | 91.46 Neigh | 0.22535 | 0.22535 | 0.22535 | 0.0 | 1.50 Comm | 0.2841 | 0.2841 | 0.2841 | 0.0 | 1.90 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.01 Other | | 0.7678 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23312 ave 23312 max 23312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23312 Ave neighs/atom = 200.966 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 : 825928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825928 -197.5671 -197.5671 -16.39273 39.696597 6.5534287 -95.428217 -197.5671 0 826000 -197.56773 -197.56773 0.72786178 0.55777829 0.88227755 0.74352949 -197.56773 0 826100 -197.56775 -197.56775 0.067682677 0.18908796 0.33565122 -0.32169115 -197.56775 0 826200 -197.56775 -197.56775 -0.36573561 -0.68281973 -0.29286023 -0.12152687 -197.56775 0 826300 -197.56775 -197.56775 -0.035135063 -0.016906896 -0.030182413 -0.058315881 -197.56775 0 826400 -197.56775 -197.56775 0.038182968 0.045324814 0.056609859 0.012614232 -197.56775 0 826500 -197.56775 -197.56775 0.03858354 0.058516369 0.053000768 0.0042334832 -197.56775 0 826600 -197.56775 -197.56775 0.041433777 0.059698888 0.062269175 0.0023332683 -197.56775 0 826700 -197.56775 -197.56775 -0.060318969 -0.03773841 -0.06966712 -0.073551377 -197.56775 0 826800 -197.56775 -197.56775 -0.00095327764 0.00038220643 -0.0024554865 -0.00078655286 -197.56775 0 826900 -197.56775 -197.56775 -5.0664374e-07 1.0506761e-06 -2.1638991e-06 -4.0670815e-07 -197.56775 0 827000 -197.56775 -197.56775 -1.3467021e-09 -4.3882554e-09 -4.3938132e-09 4.7419623e-09 -197.56775 0 827099 -197.56775 -197.56775 1.2061172e-08 1.9102781e-08 8.177232e-10 1.626301e-08 -197.56775 0 Loop time of 19.8143 on 1 procs for 1171 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.567100085 -197.567749659 -197.567749659 Force two-norm initial, final = 0.337866 8.1023e-11 Force max component initial, final = 0.306985 6.1436e-11 Final line search alpha, max atom move = 1 6.1436e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.597 | 17.597 | 17.597 | 0.0 | 88.81 Neigh | 0.57487 | 0.57487 | 0.57487 | 0.0 | 2.90 Comm | 0.51971 | 0.51971 | 0.51971 | 0.0 | 2.62 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.01 Other | | 1.119 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 140 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 : 827099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827099 -197.61359 -197.61359 -15.416967 49.704898 18.163479 -114.11928 -197.61359 0 827100 -197.61368 -197.61368 4.4957305 13.930883 2.8006237 -3.2443155 -197.61368 0 827200 -197.61466 -197.61466 -2.257588 -1.359794 -2.3562421 -3.0567278 -197.61466 0 827300 -197.6147 -197.6147 0.26021361 2.3326009 0.90470754 -2.4566676 -197.6147 0 827400 -197.6147 -197.6147 -0.076522941 0.054427961 -0.07344294 -0.21055384 -197.6147 0 827500 -197.6147 -197.6147 -0.21605872 -0.21334979 -0.26930875 -0.16551761 -197.6147 0 827600 -197.6147 -197.6147 0.0070875069 -0.0071910388 -0.0139873 0.042440859 -197.6147 0 827700 -197.6147 -197.6147 0.0009032388 0.0010985957 0.0012202372 0.00039088349 -197.6147 0 827800 -197.6147 -197.6147 6.2217241e-06 -2.6360564e-05 2.4759286e-05 2.0266451e-05 -197.6147 0 827900 -197.6147 -197.6147 -1.2409839e-05 -1.1526428e-06 -1.3042719e-05 -2.3034156e-05 -197.6147 0 828000 -197.6147 -197.6147 -3.8937243e-06 -2.4262313e-06 -6.174161e-06 -3.0807805e-06 -197.6147 0 828100 -197.6147 -197.6147 -2.3218071e-06 1.8469925e-07 -5.3532597e-06 -1.796861e-06 -197.6147 0 828200 -197.6147 -197.6147 4.3626699e-08 1.5395276e-06 -1.1164765e-06 -2.9217109e-07 -197.6147 0 828300 -197.6147 -197.6147 -3.0289296e-09 -1.1230124e-08 1.2025061e-08 -9.8817257e-09 -197.6147 0 828392 -197.6147 -197.6147 2.1816646e-10 1.0393553e-09 -4.5626849e-10 7.1412579e-11 -197.6147 0 Loop time of 21.9125 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.613593104 -197.614698324 -197.614698324 Force two-norm initial, final = 0.410796 5.23957e-12 Force max component initial, final = 0.367062 3.34194e-12 Final line search alpha, max atom move = 1 3.34194e-12 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.426 | 19.426 | 19.426 | 0.0 | 88.65 Neigh | 0.76601 | 0.76601 | 0.76601 | 0.0 | 3.50 Comm | 0.36744 | 0.36744 | 0.36744 | 0.0 | 1.68 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.023051 | 0.023051 | 0.023051 | 0.0 | 0.11 Other | | 1.33 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828392 -197.66987 -197.66987 -22.429284 54.832409 16.270174 -138.39044 -197.66987 0 828400 -197.67089 -197.67089 0.79950869 1.4700403 11.002898 -10.074412 -197.67089 0 828500 -197.67145 -197.67145 2.4418625 2.3064904 3.0992722 1.9198249 -197.67145 0 828600 -197.67147 -197.67147 0.055454132 0.022530037 0.028430485 0.11540187 -197.67147 0 828700 -197.67147 -197.67147 0.057155941 -0.039940009 0.087974837 0.123433 -197.67147 0 828800 -197.67147 -197.67147 -0.0055849458 -0.0057241789 -0.0057441105 -0.0052865482 -197.67147 0 828900 -197.67147 -197.67147 -0.00082786185 -0.00037381031 -0.0014230016 -0.00068677367 -197.67147 0 829000 -197.67147 -197.67147 -0.0001451381 3.5580645e-05 -0.00050498738 3.399244e-05 -197.67147 0 829100 -197.67147 -197.67147 -2.8513038e-08 2.0970088e-06 -4.9522916e-07 -1.6873187e-06 -197.67147 0 829200 -197.67147 -197.67147 5.9614728e-09 3.5907176e-09 9.5264929e-09 4.7672078e-09 -197.67147 0 829248 -197.67147 -197.67147 2.3597806e-09 -3.1002096e-09 3.8167734e-09 6.3627779e-09 -197.67147 0 Loop time of 15.0257 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.669873363 -197.671465956 -197.671465956 Force two-norm initial, final = 0.489378 3.49108e-11 Force max component initial, final = 0.445049 2.04646e-11 Final line search alpha, max atom move = 1 2.04646e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 87.05 Neigh | 0.99268 | 0.99268 | 0.99268 | 0.0 | 6.61 Comm | 0.28732 | 0.28732 | 0.28732 | 0.0 | 1.91 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.018038 | 0.018038 | 0.018038 | 0.0 | 0.12 Other | | 0.6474 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 186 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829248 -197.73425 -197.73425 -22.463055 61.3869 20.780915 -149.55698 -197.73425 0 829300 -197.73614 -197.73614 3.2487954 -1.5087702 2.6071176 8.6480389 -197.73614 0 829400 -197.73622 -197.73622 0.4736525 0.72977862 0.57688409 0.11429478 -197.73622 0 829500 -197.73622 -197.73622 -0.023640745 0.13516991 -0.02239011 -0.18370203 -197.73622 0 829600 -197.73622 -197.73622 -0.0081729308 -0.0073191894 -0.024989962 0.0077903592 -197.73622 0 829700 -197.73622 -197.73622 0.0020876537 -0.0027138263 -0.014388882 0.023365669 -197.73622 0 829800 -197.73622 -197.73622 0.0015478019 0.0047189757 -0.033977949 0.033902379 -197.73622 0 829900 -197.73622 -197.73622 0.024556661 0.026379217 0.0026072038 0.044683561 -197.73622 0 830000 -197.73622 -197.73622 -0.00102609 0.0040069277 -0.017627865 0.010542668 -197.73622 0 830100 -197.73622 -197.73622 -5.4006062e-05 0.00028742226 -0.00032688195 -0.0001225585 -197.73622 0 830200 -197.73622 -197.73622 -2.8676796e-08 6.0019598e-07 -1.1350053e-06 4.4877894e-07 -197.73622 0 830300 -197.73622 -197.73622 -4.6490316e-10 -9.7259223e-10 8.3834292e-10 -1.2604602e-09 -197.73622 0 830400 -197.73622 -197.73622 -5.065896e-10 -1.2747847e-10 -9.6715428e-10 -4.2513605e-10 -197.73622 0 830424 -197.73622 -197.73622 8.1288528e-10 3.2183345e-10 1.1955874e-09 9.2123505e-10 -197.73622 0 Loop time of 19.6897 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734252153 -197.736224886 -197.736224886 Force two-norm initial, final = 0.533511 5.09012e-12 Force max component initial, final = 0.48085 3.84338e-12 Final line search alpha, max atom move = 1 3.84338e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 90.78 Neigh | 0.43396 | 0.43396 | 0.43396 | 0.0 | 2.20 Comm | 0.30112 | 0.30112 | 0.30112 | 0.0 | 1.53 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.01 Other | | 1.078 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 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 : 830424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830424 -197.80471 -197.80471 -39.704097 59.308287 6.3317281 -184.75231 -197.80471 0 830500 -197.80741 -197.80741 -5.9825803 -9.3590922 -10.622511 2.0338623 -197.80741 0 830600 -197.80748 -197.80748 0.82805707 -0.55935687 -0.54454125 3.5880693 -197.80748 0 830700 -197.80748 -197.80748 -0.18239604 -0.48781701 -0.57830357 0.51893246 -197.80748 0 830800 -197.80748 -197.80748 -0.13607539 -0.15343377 -0.15470174 -0.10009065 -197.80748 0 830900 -197.80748 -197.80748 -0.092211799 -0.04116608 -0.0078144406 -0.22765488 -197.80748 0 831000 -197.80748 -197.80748 -0.079295627 -0.031469246 -0.030816315 -0.17560132 -197.80748 0 831100 -197.80748 -197.80748 -0.093493464 -0.046379784 -0.047725118 -0.18637549 -197.80748 0 831200 -197.80748 -197.80748 0.026937332 0.038678605 0.046193397 -0.0040600068 -197.80748 0 831300 -197.80748 -197.80748 0.015250644 0.014009455 0.013384074 0.018358402 -197.80748 0 831400 -197.80748 -197.80748 0.00028110644 -0.0030028214 -0.0067948348 0.010640975 -197.80748 0 831500 -197.80748 -197.80748 -0.00017587266 0.00011709874 -0.00075086748 0.00010615075 -197.80748 0 831563 -197.80748 -197.80748 -1.806155e-09 2.7465326e-08 -9.1560559e-09 -2.3727736e-08 -197.80748 0 Loop time of 19.5555 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.80470901 -197.807479831 -197.807479831 Force two-norm initial, final = 0.634185 5.54873e-10 Force max component initial, final = 0.593882 1.13538e-10 Final line search alpha, max atom move = 0.5 5.67688e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.218 | 17.218 | 17.218 | 0.0 | 88.04 Neigh | 1.0009 | 1.0009 | 1.0009 | 0.0 | 5.12 Comm | 0.35332 | 0.35332 | 0.35332 | 0.0 | 1.81 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0023267 | 0.0023267 | 0.0023267 | 0.0 | 0.01 Other | | 0.9811 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 179 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831563 -197.88054 -197.88054 -29.586871 63.126039 25.226746 -177.1134 -197.88054 0 831600 -197.88302 -197.88302 -1.5795667 -13.294085 16.138877 -7.5834918 -197.88302 0 831700 -197.88351 -197.88351 3.9314996 -3.5518076 -0.80083447 16.147141 -197.88351 0 831800 -197.88353 -197.88353 -2.770855 -4.2147815 -2.6381908 -1.4595926 -197.88353 0 831900 -197.88353 -197.88353 -0.081434694 -0.16559737 -0.41905884 0.34035212 -197.88353 0 832000 -197.88353 -197.88353 -0.066791874 -0.1635957 0.30539045 -0.34217037 -197.88353 0 832100 -197.88353 -197.88353 0.050689623 0.1152508 0.0031849775 0.03363309 -197.88353 0 832200 -197.88353 -197.88353 -0.0012583668 0.0017542783 -0.0004448362 -0.0050845425 -197.88353 0 832283 -197.88353 -197.88353 -4.1938099e-06 5.4321093e-06 -1.3677562e-05 -4.3359768e-06 -197.88353 0 Loop time of 12.7317 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.880538307 -197.88353034 -197.88353034 Force two-norm initial, final = 0.620607 2.0438e-07 Force max component initial, final = 0.569144 4.39368e-08 Final line search alpha, max atom move = 0.5 2.19684e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 85.87 Neigh | 0.86631 | 0.86631 | 0.86631 | 0.0 | 6.80 Comm | 0.31691 | 0.31691 | 0.31691 | 0.0 | 2.49 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.6135 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832283 -197.95948 -197.95948 -40.15434 49.919058 17.455662 -187.83774 -197.95948 0 832300 -197.96188 -197.96188 3.7784851 -34.466562 13.957799 31.844218 -197.96188 0 832400 -197.96253 -197.96253 -1.6735395 -0.93114408 -1.2560798 -2.8333945 -197.96253 0 832500 -197.96255 -197.96255 -0.424065 -0.22649248 -0.15349169 -0.89221082 -197.96255 0 832600 -197.96255 -197.96255 -0.23100167 -0.2262721 -0.26678182 -0.1999511 -197.96255 0 832700 -197.96255 -197.96255 0.070449936 -0.0069959393 0.046053274 0.17229247 -197.96255 0 832800 -197.96255 -197.96255 -0.045514804 -0.060215719 -0.046833442 -0.02949525 -197.96255 0 832900 -197.96255 -197.96255 -0.0031184834 0.0062499617 0.021021706 -0.036627118 -197.96255 0 833000 -197.96255 -197.96255 -0.002249478 0.0033118777 -0.01227392 0.0022136083 -197.96255 0 833100 -197.96255 -197.96255 -2.2868817e-07 -5.5578991e-07 2.5269294e-07 -3.8296755e-07 -197.96255 0 833200 -197.96255 -197.96255 -3.6587191e-08 -1.2372281e-08 -6.1047863e-08 -3.6341428e-08 -197.96255 0 833300 -197.96255 -197.96255 9.5848507e-09 1.9367707e-08 -1.1208857e-08 2.0595703e-08 -197.96255 0 833301 -197.96255 -197.96255 -2.0287783e-08 -1.7102157e-09 -3.875883e-08 -2.0394303e-08 -197.96255 0 Loop time of 17.6844 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.959475591 -197.962553486 -197.962553486 Force two-norm initial, final = 0.638225 1.41394e-10 Force max component initial, final = 0.603395 1.24469e-10 Final line search alpha, max atom move = 1 1.24469e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.213 | 15.213 | 15.213 | 0.0 | 86.03 Neigh | 1.0405 | 1.0405 | 1.0405 | 0.0 | 5.88 Comm | 0.34871 | 0.34871 | 0.34871 | 0.0 | 1.97 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.059159 | 0.059159 | 0.059159 | 0.0 | 0.33 Other | | 1.022 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 195 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833301 -198.03698 -198.03698 -45.51081 40.070618 19.922744 -196.52579 -198.03698 0 833400 -198.04005 -198.04005 3.9653652 2.038401 -0.68083382 10.538529 -198.04005 0 833500 -198.0401 -198.0401 -1.48387 -1.5829199 -1.4162267 -1.4524635 -198.0401 0 833600 -198.0401 -198.0401 -0.085922442 0.1074405 0.039898736 -0.40510656 -198.0401 0 833700 -198.0401 -198.0401 -0.071226199 -0.027821576 -0.093164792 -0.09269223 -198.0401 0 833800 -198.0401 -198.0401 -0.00056351386 -0.00060930172 -0.0013555125 0.00027427262 -198.0401 0 833900 -198.0401 -198.0401 1.2340511e-06 1.547142e-06 1.0351588e-06 1.1198527e-06 -198.0401 0 834000 -198.0401 -198.0401 5.4465975e-09 -1.9293557e-09 9.2832513e-09 8.9858968e-09 -198.0401 0 834079 -198.0401 -198.0401 -3.1917985e-08 -2.4739269e-08 -5.3101953e-08 -1.7912735e-08 -198.0401 0 Loop time of 13.577 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 = -198.036983658 -198.040100755 -198.040100755 Force two-norm initial, final = 0.657761 1.96924e-10 Force max component initial, final = 0.631096 1.7047e-10 Final line search alpha, max atom move = 1 1.7047e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.579 | 11.579 | 11.579 | 0.0 | 85.28 Neigh | 0.97393 | 0.97393 | 0.97393 | 0.0 | 7.17 Comm | 0.33186 | 0.33186 | 0.33186 | 0.0 | 2.44 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.01 Other | | 0.6905 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 190 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834079 -198.10825 -198.10825 -36.359651 24.101673 30.521283 -163.70191 -198.10825 0 834100 -198.11003 -198.11003 -23.435088 -25.053971 -33.395134 -11.85616 -198.11003 0 834200 -198.11055 -198.11055 1.9253918 5.4265433 4.7983093 -4.4486774 -198.11055 0 834300 -198.11065 -198.11065 -3.4632091 -0.94253674 -0.58708804 -8.8600026 -198.11065 0 834400 -198.11068 -198.11068 -1.2077146 -0.19232284 0.11133321 -3.5421543 -198.11068 0 834500 -198.11069 -198.11069 0.069310261 -0.043524731 -0.055987452 0.30744296 -198.11069 0 834600 -198.11069 -198.11069 0.12209683 -0.42485841 0.19663537 0.59451352 -198.11069 0 834700 -198.11069 -198.11069 -0.032989196 -0.024356889 -0.024284689 -0.050326008 -198.11069 0 834800 -198.11069 -198.11069 0.0039748371 0.020401743 0.033370902 -0.041848133 -198.11069 0 834900 -198.11069 -198.11069 2.2242948e-05 -3.0987495e-05 7.3163356e-05 2.4552983e-05 -198.11069 0 835000 -198.11069 -198.11069 -4.7414363e-07 -4.772619e-07 -4.9823111e-07 -4.4693786e-07 -198.11069 0 835100 -198.11069 -198.11069 -5.7422526e-09 -7.2349623e-09 -4.5480958e-09 -5.4436997e-09 -198.11069 0 835167 -198.11069 -198.11069 1.5648127e-09 1.9963235e-09 6.9629321e-10 2.0018214e-09 -198.11069 0 Loop time of 20.7504 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108249198 -198.11068632 -198.11068632 Force two-norm initial, final = 0.550424 1.09115e-11 Force max component initial, final = 0.525523 6.42778e-12 Final line search alpha, max atom move = 1 6.42778e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.44 | 16.44 | 16.44 | 0.0 | 79.23 Neigh | 2.8021 | 2.8021 | 2.8021 | 0.0 | 13.50 Comm | 0.47925 | 0.47925 | 0.47925 | 0.0 | 2.31 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 0.01 Other | | 1.026 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 582 Dangerous builds = 512 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835167 -198.16863 -198.16863 -34.689626 -0.3258052 35.265888 -139.00896 -198.16863 0 835200 -198.17007 -198.17007 -6.5354329 -5.8516403 10.998825 -24.753484 -198.17007 0 835300 -198.17039 -198.17039 8.0499768 10.482434 9.7733674 3.8941293 -198.17039 0 835400 -198.17042 -198.17042 1.0110261 1.3520665 1.5404453 0.1405664 -198.17042 0 835500 -198.17042 -198.17042 0.062547179 -0.092244372 -0.14011023 0.41999614 -198.17042 0 835600 -198.17042 -198.17042 -0.029711459 -0.0097494886 0.031439556 -0.11082445 -198.17042 0 835700 -198.17042 -198.17042 -0.00058096806 -0.0038563133 0.0018032607 0.00031014847 -198.17042 0 835800 -198.17042 -198.17042 1.7067119e-06 1.5735793e-05 1.5116828e-05 -2.5732485e-05 -198.17042 0 835900 -198.17042 -198.17042 -1.444058e-07 -2.2035246e-05 2.0611038e-05 9.9099097e-07 -198.17042 0 836000 -198.17042 -198.17042 -1.4402295e-09 -3.1095283e-09 2.4131428e-09 -3.624303e-09 -198.17042 0 836017 -198.17042 -198.17042 -7.7632087e-08 -5.1167755e-08 -8.3929094e-08 -9.7799413e-08 -198.17042 0 Loop time of 15.0916 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 = -198.168629576 -198.170422809 -198.170422809 Force two-norm initial, final = 0.469053 4.46003e-10 Force max component initial, final = 0.446142 3.13938e-10 Final line search alpha, max atom move = 1 3.13938e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 85.35 Neigh | 1.1645 | 1.1645 | 1.1645 | 0.0 | 7.72 Comm | 0.33786 | 0.33786 | 0.33786 | 0.0 | 2.24 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.042408 | 0.042408 | 0.042408 | 0.0 | 0.28 Other | | 0.6663 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23386 ave 23386 max 23386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23386 Ave neighs/atom = 201.603 Neighbor list builds = 233 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836017 -198.2152 -198.2152 -22.921218 -16.359191 48.214421 -100.61888 -198.2152 0 836100 -198.21619 -198.21619 0.64640981 -0.98586503 0.10084579 2.8242487 -198.21619 0 836200 -198.21621 -198.21621 -0.84145874 -0.077765734 -0.50687537 -1.9397351 -198.21621 0 836300 -198.21621 -198.21621 -0.038352502 -0.16157581 -0.057830561 0.10434887 -198.21621 0 836400 -198.21621 -198.21621 0.027437572 -0.0038725473 0.18135352 -0.09516826 -198.21621 0 836500 -198.21621 -198.21621 0.003643505 0.0090236659 -0.0027524907 0.0046593397 -198.21621 0 836541 -198.21621 -198.21621 -0.001386884 -0.0068800098 -0.0013585517 0.0040779095 -198.21621 0 Loop time of 9.33 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2152019 -198.216208836 -198.216208836 Force two-norm initial, final = 0.368222 2.6157e-05 Force max component initial, final = 0.322858 2.20736e-05 Final line search alpha, max atom move = 1 2.20736e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9031 | 7.9031 | 7.9031 | 0.0 | 84.71 Neigh | 0.67248 | 0.67248 | 0.67248 | 0.0 | 7.21 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 1.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.608 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23391 ave 23391 max 23391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23391 Ave neighs/atom = 201.647 Neighbor list builds = 139 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836541 -198.24495 -198.24495 -12.78622 -33.004586 57.852244 -63.206318 -198.24495 0 836600 -198.24536 -198.24536 6.7246894 5.5377208 6.5559904 8.0803571 -198.24536 0 836700 -198.24538 -198.24538 -0.132511 -0.36907911 0.054196763 -0.082650663 -198.24538 0 836800 -198.24538 -198.24538 -0.010816728 -0.29788883 0.05564773 0.20979091 -198.24538 0 836900 -198.24538 -198.24538 -0.28518935 -0.31188679 -0.23591005 -0.3077712 -198.24538 0 837000 -198.24538 -198.24538 0.016997069 -0.070092503 0.03189624 0.089187471 -198.24538 0 837100 -198.24538 -198.24538 0.00013166318 -0.00061589488 0.0011399821 -0.00012909767 -198.24538 0 837200 -198.24538 -198.24538 1.8838628e-06 -1.1873375e-05 2.2834456e-05 -5.3094929e-06 -198.24538 0 837300 -198.24538 -198.24538 9.6941365e-08 -3.7685599e-07 -3.2068166e-07 9.8836174e-07 -198.24538 0 837400 -198.24538 -198.24538 -6.3474621e-10 -5.9624419e-10 -1.9148122e-09 6.0681776e-10 -198.24538 0 837433 -198.24538 -198.24538 -1.349595e-09 -2.8685541e-09 -2.1181355e-09 9.3790453e-10 -198.24538 0 Loop time of 15.2124 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.244948247 -198.245378836 -198.245378836 Force two-norm initial, final = 0.297776 1.22683e-11 Force max component initial, final = 0.202782 9.20354e-12 Final line search alpha, max atom move = 1 9.20354e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.619 | 13.619 | 13.619 | 0.0 | 89.53 Neigh | 0.50141 | 0.50141 | 0.50141 | 0.0 | 3.30 Comm | 0.2218 | 0.2218 | 0.2218 | 0.0 | 1.46 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.11 Modify | 0.04266 | 0.04266 | 0.04266 | 0.0 | 0.28 Other | | 0.8106 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23319 ave 23319 max 23319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23319 Ave neighs/atom = 201.026 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 : 837433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837433 -198.25738 -198.25738 -5.3677405 -52.920855 62.927461 -26.109827 -198.25738 0 837500 -198.2575 -198.2575 0.94972075 0.52380429 1.4738414 0.85151653 -198.2575 0 837600 -198.2575 -198.2575 -0.36471156 -0.26098804 -0.56524902 -0.26789763 -198.2575 0 837700 -198.2575 -198.2575 0.11426338 0.37902385 0.031630143 -0.067863849 -198.2575 0 837800 -198.2575 -198.2575 0.024300732 0.046057037 0.043525144 -0.016679986 -198.2575 0 837900 -198.2575 -198.2575 -0.00021108568 -0.0017784203 -0.00061413044 0.0017592937 -198.2575 0 838000 -198.2575 -198.2575 -3.1997277e-06 -1.6119062e-05 1.2750881e-05 -6.2310023e-06 -198.2575 0 838019 -198.2575 -198.2575 2.5619773e-05 2.3636245e-05 3.9441204e-05 1.3781871e-05 -198.2575 0 Loop time of 9.78751 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257376499 -198.257501952 -198.257501952 Force two-norm initial, final = 0.277403 1.54186e-07 Force max component initial, final = 0.201871 1.26487e-07 Final line search alpha, max atom move = 1 1.26487e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0959 | 9.0959 | 9.0959 | 0.0 | 92.93 Neigh | 0.075679 | 0.075679 | 0.075679 | 0.0 | 0.77 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 1.15 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.22 Other | | 0.4818 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23113 ave 23113 max 23113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23113 Ave neighs/atom = 199.25 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838019 -198.25398 -198.25398 1.5209762 -68.747754 65.555188 7.7554951 -198.25398 0 838100 -198.25406 -198.25406 -0.029181269 0.029812785 -0.13026002 0.012903432 -198.25406 0 838200 -198.25406 -198.25406 -0.005404009 -0.022759903 -0.0069715741 0.013519451 -198.25406 0 838300 -198.25406 -198.25406 0.010193275 0.012961891 -0.017781266 0.035399202 -198.25406 0 838400 -198.25406 -198.25406 -0.0020651184 0.0017015128 -0.0016844473 -0.0062124208 -198.25406 0 838403 -198.25406 -198.25406 -8.9104974e-05 -0.00020589724 -0.00010645395 4.5036273e-05 -198.25406 0 Loop time of 6.40214 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.253983989 -198.25406441 -198.25406441 Force two-norm initial, final = 0.305848 2.4238e-06 Force max component initial, final = 0.220535 6.6071e-07 Final line search alpha, max atom move = 0.5 3.30355e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9368 | 5.9368 | 5.9368 | 0.0 | 92.73 Neigh | 0.029866 | 0.029866 | 0.029866 | 0.0 | 0.47 Comm | 0.056495 | 0.056495 | 0.056495 | 0.0 | 0.88 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.378 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 838403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838403 -198.23816 -198.23816 0.91841459 -91.365194 65.349903 28.770534 -198.23816 0 838500 -198.23834 -198.23834 0.37717983 0.76036676 -0.25475056 0.62592329 -198.23834 0 838600 -198.23835 -198.23835 -0.14590468 -0.12200654 -0.14369218 -0.17201531 -198.23835 0 838700 -198.23835 -198.23835 0.0040839748 0.025212165 -0.019612464 0.0066522234 -198.23835 0 838800 -198.23835 -198.23835 0.00018525276 0.00078732957 0.0017311592 -0.0019627305 -198.23835 0 838900 -198.23835 -198.23835 7.2267608e-07 2.7433661e-06 3.0534134e-07 -8.8067921e-07 -198.23835 0 839000 -198.23835 -198.23835 -1.7062281e-09 -1.3951243e-09 -4.1211491e-09 3.975891e-10 -198.23835 0 839093 -198.23835 -198.23835 1.3052062e-09 4.148789e-09 -2.5006863e-09 2.2675159e-09 -198.23835 0 Loop time of 11.5387 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238158244 -198.238347737 -198.238347737 Force two-norm initial, final = 0.372698 1.9885e-11 Force max component initial, final = 0.293092 1.33144e-11 Final line search alpha, max atom move = 1 1.33144e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 90.92 Neigh | 0.13569 | 0.13569 | 0.13569 | 0.0 | 1.18 Comm | 0.25725 | 0.25725 | 0.25725 | 0.0 | 2.23 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.6531 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 839093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839093 -198.21396 -198.21396 10.683647 -92.510404 70.780585 53.780761 -198.21396 0 839100 -198.21424 -198.21424 4.2421895 4.4780114 0.2565423 7.9920147 -198.21424 0 839200 -198.21433 -198.21433 -0.25087727 -0.12201714 -2.1027397 1.472125 -198.21433 0 839300 -198.21434 -198.21434 0.65944263 2.1331947 1.5735909 -1.7284577 -198.21434 0 839400 -198.21434 -198.21434 0.48988634 0.74355452 0.96706294 -0.24095843 -198.21434 0 839500 -198.21434 -198.21434 0.085057133 0.12513734 0.24014651 -0.11011245 -198.21434 0 839600 -198.21434 -198.21434 0.002783934 0.0024651458 0.005534829 0.00035182728 -198.21434 0 839700 -198.21434 -198.21434 2.5421668e-05 0.00012460607 -0.00032411246 0.00027577139 -198.21434 0 839800 -198.21434 -198.21434 4.4181545e-05 2.3178966e-05 7.4495334e-05 3.4870334e-05 -198.21434 0 839900 -198.21434 -198.21434 -1.4480672e-08 -1.017806e-07 6.1088127e-08 -2.7495413e-09 -198.21434 0 839995 -198.21434 -198.21434 -1.1423122e-09 -2.2904792e-09 -1.0797463e-09 -5.6710944e-11 -198.21434 0 Loop time of 15.1435 on 1 procs for 902 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213959643 -198.214343975 -198.214343975 Force two-norm initial, final = 0.413246 1.02235e-11 Force max component initial, final = 0.296767 7.35121e-12 Final line search alpha, max atom move = 1 7.35121e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 88.36 Neigh | 0.39957 | 0.39957 | 0.39957 | 0.0 | 2.64 Comm | 0.25295 | 0.25295 | 0.25295 | 0.0 | 1.67 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 1.108 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 839995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839995 -198.18559 -198.18559 18.698365 -78.639455 64.880838 69.853711 -198.18559 0 840000 -198.18587 -198.18587 21.655035 -19.79974 75.146326 9.6185186 -198.18587 0 840100 -198.18608 -198.18608 -0.84382363 -0.92546704 0.17402618 -1.78003 -198.18608 0 840200 -198.18609 -198.18609 -0.014386271 -0.030472764 -0.0063383698 -0.0063476799 -198.18609 0 840300 -198.18609 -198.18609 -0.076750522 -0.079982002 0.061031658 -0.21130122 -198.18609 0 840400 -198.18609 -198.18609 -0.010206164 0.04425575 0.018712045 -0.093586288 -198.18609 0 840488 -198.18609 -198.18609 -0.00069734931 -0.0004353038 -0.00090845645 -0.00074828767 -198.18609 0 Loop time of 8.45917 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185593419 -198.186086789 -198.186086789 Force two-norm initial, final = 0.398962 5.59175e-06 Force max component initial, final = 0.252287 2.91402e-06 Final line search alpha, max atom move = 1 2.91402e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4597 | 7.4597 | 7.4597 | 0.0 | 88.19 Neigh | 0.35893 | 0.35893 | 0.35893 | 0.0 | 4.24 Comm | 0.22493 | 0.22493 | 0.22493 | 0.0 | 2.66 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.01 Other | | 0.4143 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840488 -198.15657 -198.15657 16.209425 -67.366274 49.787446 66.207103 -198.15657 0 840500 -198.15692 -198.15692 1.3843696 -1.4848167 -1.60691 7.2448355 -198.15692 0 840600 -198.15701 -198.15701 0.13928165 0.52279024 -0.39102188 0.28607658 -198.15701 0 840700 -198.15702 -198.15702 -0.84768073 -0.89110705 -0.88372107 -0.76821406 -198.15702 0 840800 -198.15702 -198.15702 -0.029479202 -0.0011949904 -0.035087799 -0.052154817 -198.15702 0 840900 -198.15702 -198.15702 0.017476584 0.017254126 0.017670016 0.017505611 -198.15702 0 840975 -198.15702 -198.15702 5.9946145e-06 1.3219298e-05 1.1973037e-05 -7.2084915e-06 -198.15702 0 Loop time of 8.31108 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.156571447 -198.157018022 -198.157018022 Force two-norm initial, final = 0.345479 2.23474e-07 Force max component initial, final = 0.216146 4.24306e-08 Final line search alpha, max atom move = 1 4.24306e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2784 | 7.2784 | 7.2784 | 0.0 | 87.57 Neigh | 0.4016 | 0.4016 | 0.4016 | 0.0 | 4.83 Comm | 0.16281 | 0.16281 | 0.16281 | 0.0 | 1.96 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.017324 | 0.017324 | 0.017324 | 0.0 | 0.21 Other | | 0.4508 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 840975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840975 -198.1303 -198.1303 21.077947 -45.03313 41.311526 66.955445 -198.1303 0 841000 -198.13065 -198.13065 -1.8319017 -0.10360833 -4.0002482 -1.3918486 -198.13065 0 841100 -198.13069 -198.13069 1.8257134 0.79338119 1.5627513 3.1210078 -198.13069 0 841200 -198.13069 -198.13069 -0.12614936 -0.55451018 0.075145463 0.10091664 -198.13069 0 841300 -198.13069 -198.13069 0.0070197466 0.013845233 0.0381098 -0.030895793 -198.13069 0 841400 -198.13069 -198.13069 -0.03041758 -0.019949715 -0.026203129 -0.045099895 -198.13069 0 841451 -198.13069 -198.13069 -0.0017091489 -0.0015417642 -0.0017164313 -0.0018692513 -198.13069 0 Loop time of 8.35123 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.130299753 -198.130693113 -198.130693113 Force two-norm initial, final = 0.293843 9.54883e-06 Force max component initial, final = 0.214849 5.99782e-06 Final line search alpha, max atom move = 1 5.99782e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3404 | 7.3404 | 7.3404 | 0.0 | 87.90 Neigh | 0.44858 | 0.44858 | 0.44858 | 0.0 | 5.37 Comm | 0.16916 | 0.16916 | 0.16916 | 0.0 | 2.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.01 Other | | 0.392 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 841451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841451 -198.10956 -198.10956 15.546876 -36.956167 29.121112 54.475684 -198.10956 0 841500 -198.1098 -198.1098 0.40645913 -0.55268496 0.32219748 1.4498649 -198.1098 0 841600 -198.10981 -198.10981 -0.35672171 0.4863508 0.096214389 -1.6527303 -198.10981 0 841700 -198.10981 -198.10981 -0.11036138 -0.10215909 -0.25841105 0.029486012 -198.10981 0 841800 -198.10981 -198.10981 -0.036281104 -0.060346417 -0.037514981 -0.010981914 -198.10981 0 841900 -198.10981 -198.10981 -0.0061852069 -0.0067290711 -0.010160734 -0.0016658152 -198.10981 0 842000 -198.10981 -198.10981 -0.0013648952 -0.0027283036 -0.0036727485 0.0023063663 -198.10981 0 842100 -198.10981 -198.10981 -6.305008e-05 -0.00011616591 -5.0734646e-05 -2.2249681e-05 -198.10981 0 842200 -198.10981 -198.10981 2.1177348e-05 2.1641091e-05 2.1136546e-05 2.0754408e-05 -198.10981 0 842300 -198.10981 -198.10981 5.0419319e-09 2.7560812e-06 -2.508944e-06 -2.3201136e-07 -198.10981 0 842347 -198.10981 -198.10981 -3.0481239e-07 -1.1575546e-06 6.1904769e-07 -3.7593028e-07 -198.10981 0 Loop time of 14.7628 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.109557093 -198.109812405 -198.109812405 Force two-norm initial, final = 0.233371 4.98848e-09 Force max component initial, final = 0.174827 3.71581e-09 Final line search alpha, max atom move = 1 3.71581e-09 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.469 | 13.469 | 13.469 | 0.0 | 91.23 Neigh | 0.21179 | 0.21179 | 0.21179 | 0.0 | 1.43 Comm | 0.20121 | 0.20121 | 0.20121 | 0.0 | 1.36 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 0.8789 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842347 -198.09697 -198.09697 11.437272 -23.079609 19.166548 38.224876 -198.09697 0 842400 -198.09709 -198.09709 2.1587028 3.6638156 1.6244713 1.1878215 -198.09709 0 842500 -198.0971 -198.0971 1.7841259 2.0268988 0.8497228 2.4757562 -198.0971 0 842600 -198.0971 -198.0971 -0.03401917 -0.02809036 -0.1036434 0.029676251 -198.0971 0 842700 -198.0971 -198.0971 0.0019567268 0.031314802 0.0033091107 -0.028753732 -198.0971 0 842800 -198.0971 -198.0971 -0.00034859082 -0.00048031905 -0.00031558688 -0.00024986653 -198.0971 0 842900 -198.0971 -198.0971 -7.2622313e-06 -1.4984944e-05 -4.8520887e-06 -1.9496611e-06 -198.0971 0 843000 -198.0971 -198.0971 1.8161272e-09 -3.6745529e-08 -2.1572508e-08 6.3766419e-08 -198.0971 0 843008 -198.0971 -198.0971 7.9574283e-08 1.1138718e-08 1.005208e-07 1.2706333e-07 -198.0971 0 Loop time of 11.0568 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 = -198.096974609 -198.097096429 -198.097096429 Force two-norm initial, final = 0.157553 5.21953e-10 Force max component initial, final = 0.122686 4.07807e-10 Final line search alpha, max atom move = 1 4.07807e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9508 | 9.9508 | 9.9508 | 0.0 | 90.00 Neigh | 0.20389 | 0.20389 | 0.20389 | 0.0 | 1.84 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 1.02 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.01 Other | | 0.7875 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 843008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843008 -198.09223 -198.09223 -4.110368 -24.784972 4.7831818 7.6706866 -198.09223 0 843100 -198.09225 -198.09225 0.22222685 0.63197795 0.15258556 -0.11788296 -198.09225 0 843200 -198.09225 -198.09225 -0.28078532 -0.34889404 -0.19207067 -0.30139124 -198.09225 0 843300 -198.09225 -198.09225 0.013929321 -0.028414659 -0.074634473 0.14483709 -198.09225 0 843400 -198.09225 -198.09225 0.01956787 0.032468205 -0.0052849589 0.031520364 -198.09225 0 843500 -198.09225 -198.09225 0.0019898041 -6.4148706e-05 0.0045547177 0.0014788432 -198.09225 0 843600 -198.09225 -198.09225 0.0033334698 0.0035386208 0.0050550944 0.0014066941 -198.09225 0 843700 -198.09225 -198.09225 0.0030472486 0.0071235503 0.00012353894 0.0018946565 -198.09225 0 843800 -198.09225 -198.09225 3.7810463e-09 3.052492e-07 -2.9623932e-07 2.3332602e-09 -198.09225 0 843870 -198.09225 -198.09225 1.3413945e-08 1.8662947e-08 9.9310865e-09 1.1647802e-08 -198.09225 0 Loop time of 14.2274 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 = -198.092225882 -198.092245863 -198.092245863 Force two-norm initial, final = 0.0850485 8.09672e-11 Force max component initial, final = 0.079555 5.99092e-11 Final line search alpha, max atom move = 1 5.99092e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.992 | 12.992 | 12.992 | 0.0 | 91.32 Neigh | 0.098286 | 0.098286 | 0.098286 | 0.0 | 0.69 Comm | 0.30873 | 0.30873 | 0.30873 | 0.0 | 2.17 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.8266 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 843870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843870 -198.0955 -198.0955 -1.5651868 -0.77737596 -6.4181709 2.4999866 -198.0955 0 843900 -198.0955 -198.0955 -0.11863308 -0.26189992 -0.21264852 0.11864919 -198.0955 0 844000 -198.0955 -198.0955 0.011161741 0.079232615 -0.014784983 -0.030962408 -198.0955 0 844100 -198.0955 -198.0955 0.00052298328 -1.6580444e-05 0.0037927635 -0.0022072332 -198.0955 0 844200 -198.0955 -198.0955 1.997327e-05 0.00026396706 -3.8823013e-05 -0.00016522423 -198.0955 0 844300 -198.0955 -198.0955 2.0680094e-05 1.0729927e-05 2.444173e-05 2.6868625e-05 -198.0955 0 844400 -198.0955 -198.0955 -2.0093014e-10 2.5134721e-09 -2.1698535e-09 -9.4640904e-10 -198.0955 0 844439 -198.0955 -198.0955 -1.0065758e-10 -5.7807963e-10 3.5399646e-12 2.7256693e-10 -198.0955 0 Loop time of 9.29823 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.095497465 -198.095503608 -198.095503608 Force two-norm initial, final = 0.0229727 8.61619e-12 Force max component initial, final = 0.020601 2.15561e-12 Final line search alpha, max atom move = 1 2.15561e-12 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.701 | 8.701 | 8.701 | 0.0 | 93.58 Neigh | 0.023769 | 0.023769 | 0.023769 | 0.0 | 0.26 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 1.57 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.01 Other | | 0.4258 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 844439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844439 -198.10649 -198.10649 -4.847875 12.841385 -18.031361 -9.3536487 -198.10649 0 844500 -198.10655 -198.10655 0.72255756 1.4283561 -0.0033802202 0.74269683 -198.10655 0 844600 -198.10655 -198.10655 0.057699907 0.49751213 0.13145629 -0.4558687 -198.10655 0 844700 -198.10655 -198.10655 -0.034672001 -0.057109158 0.068768362 -0.11567521 -198.10655 0 844800 -198.10655 -198.10655 -0.00021295832 0.0033501263 0.0068639174 -0.010852919 -198.10655 0 844900 -198.10655 -198.10655 -0.0074325974 -0.0082097914 -0.018529073 0.0044410723 -198.10655 0 845000 -198.10655 -198.10655 0.0036099002 0.011866274 -0.0021213911 0.0010848182 -198.10655 0 845100 -198.10655 -198.10655 -0.007384773 -0.016142835 -0.0018039724 -0.0042075112 -198.10655 0 845200 -198.10655 -198.10655 -0.0016496928 -0.0041649437 0.0017275538 -0.0025116887 -198.10655 0 845300 -198.10655 -198.10655 -0.016828237 -0.011185067 -0.021744697 -0.017554946 -198.10655 0 845391 -198.10655 -198.10655 0.0019861304 -0.0077247805 0.011882247 0.0018009243 -198.10655 0 Loop time of 15.6617 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.106492326 -198.106552164 -198.106552164 Force two-norm initial, final = 0.0790987 4.94104e-05 Force max component initial, final = 0.0578764 3.81405e-05 Final line search alpha, max atom move = 1 3.81405e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 92.69 Neigh | 0.0099113 | 0.0099113 | 0.0099113 | 0.0 | 0.06 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 1.01 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.14 Other | | 0.9542 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 845391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845391 -198.12579 -198.12579 -5.8815702 49.420739 -26.754231 -40.311218 -198.12579 0 845400 -198.12591 -198.12591 1.730958 -0.70616071 11.927668 -6.0286338 -198.12591 0 845500 -198.12596 -198.12596 0.22061338 2.699824 0.50713365 -2.5451175 -198.12596 0 845600 -198.12597 -198.12597 0.091005214 0.18903958 0.10147889 -0.017502819 -198.12597 0 845700 -198.12597 -198.12597 0.034440563 0.032249045 0.061334525 0.0097381184 -198.12597 0 845800 -198.12597 -198.12597 0.010740327 0.0078390187 0.0032016369 0.021180325 -198.12597 0 845900 -198.12597 -198.12597 0.00021239108 0.00036221738 0.00037577678 -0.00010082092 -198.12597 0 846000 -198.12597 -198.12597 1.5418436e-08 -5.9173673e-08 7.5590876e-08 2.9838104e-08 -198.12597 0 846100 -198.12597 -198.12597 -2.5490245e-09 -5.734588e-09 -5.468151e-09 3.5556656e-09 -198.12597 0 846200 -198.12597 -198.12597 -7.8697347e-10 -6.312937e-09 3.085334e-09 8.6668259e-10 -198.12597 0 846285 -198.12597 -198.12597 -1.3757337e-11 -1.4700401e-10 5.5926944e-10 -4.5353744e-10 -198.12597 0 Loop time of 14.8041 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125792046 -198.125965357 -198.125965357 Force two-norm initial, final = 0.223672 2.43162e-12 Force max component initial, final = 0.158624 1.7952e-12 Final line search alpha, max atom move = 1 1.7952e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.515 | 13.515 | 13.515 | 0.0 | 91.29 Neigh | 0.27437 | 0.27437 | 0.27437 | 0.0 | 1.85 Comm | 0.2428 | 0.2428 | 0.2428 | 0.0 | 1.64 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.15 Other | | 0.7495 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 846285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846285 -198.15103 -198.15103 -8.5037094 57.733322 -36.119314 -47.125136 -198.15103 0 846300 -198.15126 -198.15126 -20.94529 -23.378503 -17.872109 -21.585257 -198.15126 0 846400 -198.15131 -198.15131 -1.387889 -1.2769123 -2.0146232 -0.87213151 -198.15131 0 846500 -198.15132 -198.15132 -0.1372641 -0.056026048 -0.019206975 -0.33655927 -198.15132 0 846600 -198.15132 -198.15132 -0.0015333013 0.01355639 0.020761682 -0.038917975 -198.15132 0 846700 -198.15132 -198.15132 0.0069212563 0.0039582109 0.029848651 -0.013043093 -198.15132 0 846800 -198.15132 -198.15132 0.00019513581 0.00015913966 0.00031161342 0.00011465436 -198.15132 0 846900 -198.15132 -198.15132 1.8739674e-07 6.4304198e-07 5.8792148e-07 -6.6877325e-07 -198.15132 0 847000 -198.15132 -198.15132 2.2229597e-09 -1.727111e-08 -8.2903112e-09 3.2230301e-08 -198.15132 0 847062 -198.15132 -198.15132 -2.3572664e-09 -1.4474076e-09 -2.9214484e-09 -2.7029432e-09 -198.15132 0 Loop time of 12.9526 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.151027088 -198.151317387 -198.151317387 Force two-norm initial, final = 0.268318 2.30502e-11 Force max component initial, final = 0.185297 9.37715e-12 Final line search alpha, max atom move = 1 9.37715e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 89.56 Neigh | 0.369 | 0.369 | 0.369 | 0.0 | 2.85 Comm | 0.18067 | 0.18067 | 0.18067 | 0.0 | 1.39 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.01 Other | | 0.8005 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 847062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847062 -198.18018 -198.18018 -19.33867 54.08872 -47.722509 -64.38222 -198.18018 0 847100 -198.18054 -198.18054 -0.83249096 -5.4103677 -2.8898526 5.8027474 -198.18054 0 847200 -198.18059 -198.18059 -0.4656091 -3.0207914 -1.2495681 2.8735322 -198.18059 0 847300 -198.1806 -198.1806 0.12278886 -0.88011858 0.42368378 0.82480137 -198.1806 0 847400 -198.1806 -198.1806 -0.072910881 -0.15820252 0.002732952 -0.063263076 -198.1806 0 847500 -198.1806 -198.1806 0.061665031 -0.0087809612 0.071289615 0.12248644 -198.1806 0 847600 -198.1806 -198.1806 -0.0013741205 0.0042602121 -0.0054185229 -0.0029640507 -198.1806 0 847700 -198.1806 -198.1806 -0.0004612597 -0.00588161 0.0057565425 -0.0012587117 -198.1806 0 847800 -198.1806 -198.1806 -0.00031473468 -0.00060239469 2.6911264e-05 -0.00036872062 -198.1806 0 847801 -198.1806 -198.1806 0.00044564595 -4.7410508e-05 0.0011980536 0.0001862948 -198.1806 0 Loop time of 12.8614 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180182859 -198.180603092 -198.180603092 Force two-norm initial, final = 0.313248 3.90291e-06 Force max component initial, final = 0.206621 3.84513e-06 Final line search alpha, max atom move = 1 3.84513e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 86.25 Neigh | 0.86314 | 0.86314 | 0.86314 | 0.0 | 6.71 Comm | 0.37419 | 0.37419 | 0.37419 | 0.0 | 2.91 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.01 Other | | 0.5299 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 183 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847801 -198.20974 -198.20974 -13.249729 77.295875 -53.454942 -63.59012 -198.20974 0 847900 -198.21018 -198.21018 -0.94371753 0.016954646 -3.0277961 0.17968888 -198.21018 0 848000 -198.21018 -198.21018 -0.05736026 0.32237021 0.036479424 -0.53093041 -198.21018 0 848100 -198.21018 -198.21018 0.15166049 0.20779124 0.069638752 0.17755149 -198.21018 0 848200 -198.21019 -198.21019 0.051267835 -0.12146473 0.053472422 0.22179581 -198.21019 0 848300 -198.21019 -198.21019 0.0097774023 0.02965782 -0.0045276627 0.0042020493 -198.21019 0 848400 -198.21019 -198.21019 0.00047037769 0.00033089946 -0.00010579703 0.0011860306 -198.21019 0 848500 -198.21019 -198.21019 0.00069355573 0.00087604797 0.00092765699 0.00027696224 -198.21019 0 848600 -198.21019 -198.21019 -3.5407314e-06 -5.902545e-06 3.0070557e-06 -7.726705e-06 -198.21019 0 848700 -198.21019 -198.21019 -2.3053618e-10 2.0440395e-07 -2.9822452e-07 9.3128957e-08 -198.21019 0 848784 -198.21019 -198.21019 -1.267198e-09 -2.5068497e-09 1.4126601e-10 -1.4360105e-09 -198.21019 0 Loop time of 16.427 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20974089 -198.210185055 -198.210185055 Force two-norm initial, final = 0.366606 9.88372e-12 Force max component initial, final = 0.248034 8.04082e-12 Final line search alpha, max atom move = 1 8.04082e-12 Iterations, force evaluations = 983 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.984 | 14.984 | 14.984 | 0.0 | 91.21 Neigh | 0.3274 | 0.3274 | 0.3274 | 0.0 | 1.99 Comm | 0.346 | 0.346 | 0.346 | 0.0 | 2.11 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.14 Other | | 0.7469 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 848784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848784 -198.23577 -198.23577 -11.390461 81.657911 -59.632258 -56.197037 -198.23577 0 848800 -198.23609 -198.23609 -2.2900737 10.046999 -0.59079519 -16.326425 -198.23609 0 848900 -198.23614 -198.23614 0.28650706 -1.0458717 0.027593314 1.8777995 -198.23614 0 849000 -198.23615 -198.23615 -0.18862437 -0.19995089 -0.24091101 -0.12501121 -198.23615 0 849100 -198.23615 -198.23615 -0.00343231 -0.024564046 0.0081909572 0.0060761585 -198.23615 0 849200 -198.23615 -198.23615 0.00055912551 -0.010362122 0.020974662 -0.0089351639 -198.23615 0 849300 -198.23615 -198.23615 5.6088119e-06 5.0767231e-06 2.6365034e-06 9.1132092e-06 -198.23615 0 849306 -198.23615 -198.23615 4.8373202e-07 -3.6037097e-06 3.5835301e-06 1.4713757e-06 -198.23615 0 Loop time of 9.17449 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23576737 -198.236148041 -198.236148041 Force two-norm initial, final = 0.373133 7.46791e-08 Force max component initial, final = 0.262009 1.63222e-08 Final line search alpha, max atom move = 1 1.63222e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0312 | 8.0312 | 8.0312 | 0.0 | 87.54 Neigh | 0.5333 | 0.5333 | 0.5333 | 0.0 | 5.81 Comm | 0.13196 | 0.13196 | 0.13196 | 0.0 | 1.44 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.01 Other | | 0.4768 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 128 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 : 849306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849306 -198.25438 -198.25438 -7.9271793 80.38753 -63.767884 -40.401184 -198.25438 0 849400 -198.25462 -198.25462 0.018592039 -0.045042087 -0.19387247 0.29469067 -198.25462 0 849500 -198.25462 -198.25462 0.1449734 0.0088706438 0.12532352 0.30072604 -198.25462 0 849600 -198.25462 -198.25462 -0.035428756 -0.025487641 0.031004877 -0.1118035 -198.25462 0 849700 -198.25462 -198.25462 -0.043752201 -0.033493539 -0.060786632 -0.036976432 -198.25462 0 849800 -198.25462 -198.25462 -0.0055373385 0.038826974 -0.038968698 -0.016470291 -198.25462 0 849900 -198.25462 -198.25462 -0.00067597438 -0.0006920725 -0.00029532001 -0.0010405306 -198.25462 0 850000 -198.25462 -198.25462 -9.7935331e-05 -0.00031740266 -3.9128274e-05 6.2724943e-05 -198.25462 0 850100 -198.25462 -198.25462 -2.8810114e-08 3.3164438e-08 -8.3505716e-08 -3.6089063e-08 -198.25462 0 850200 -198.25462 -198.25462 -7.2810202e-08 -1.0962953e-07 -4.237835e-08 -6.6422721e-08 -198.25462 0 850300 -198.25462 -198.25462 -2.0852024e-08 -4.330317e-08 -3.3164957e-08 1.3912056e-08 -198.25462 0 850400 -198.25462 -198.25462 1.3184746e-09 1.4824537e-09 1.0717236e-09 1.4012465e-09 -198.25462 0 850470 -198.25462 -198.25462 2.7968527e-10 6.3087829e-10 1.9659667e-10 1.1580855e-11 -198.25462 0 Loop time of 19.4229 on 1 procs for 1164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.254375408 -198.254618175 -198.254618175 Force two-norm initial, final = 0.35491 2.53911e-12 Force max component initial, final = 0.257915 2.02326e-12 Final line search alpha, max atom move = 1 2.02326e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.8 | 17.8 | 17.8 | 0.0 | 91.64 Neigh | 0.32377 | 0.32377 | 0.32377 | 0.0 | 1.67 Comm | 0.39546 | 0.39546 | 0.39546 | 0.0 | 2.04 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0023396 | 0.0023396 | 0.0023396 | 0.0 | 0.01 Other | | 0.9009 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 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 : 850470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850470 -198.26165 -198.26165 -2.8666514 73.067944 -65.500161 -16.167736 -198.26165 0 850500 -198.26175 -198.26175 0.10250735 0.065806885 0.31374701 -0.072031853 -198.26175 0 850600 -198.26176 -198.26176 0.087023921 0.025867412 0.19067759 0.044526759 -198.26176 0 850700 -198.26176 -198.26176 -0.11165812 0.16774857 0.031907772 -0.53463071 -198.26176 0 850800 -198.26176 -198.26176 -0.016270878 0.035501727 -0.062318458 -0.021995901 -198.26176 0 850900 -198.26176 -198.26176 0.0058951657 0.0085970531 0.0036853507 0.0054030934 -198.26176 0 851000 -198.26176 -198.26176 0.00017644019 0.00067293698 -0.00024583439 0.00010221798 -198.26176 0 851022 -198.26176 -198.26176 8.3589639e-05 0.00026641374 -0.00059127026 0.00057562543 -198.26176 0 Loop time of 9.12798 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261650449 -198.261755713 -198.261755713 Force two-norm initial, final = 0.319311 3.22425e-06 Force max component initial, final = 0.234419 1.89748e-06 Final line search alpha, max atom move = 1 1.89748e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4442 | 8.4442 | 8.4442 | 0.0 | 92.51 Neigh | 0.071598 | 0.071598 | 0.071598 | 0.0 | 0.78 Comm | 0.13016 | 0.13016 | 0.13016 | 0.0 | 1.43 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.01 Other | | 0.4807 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 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 : 851022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851022 -198.25425 -198.25425 3.5719926 59.855558 -64.622168 15.482587 -198.25425 0 851100 -198.25433 -198.25433 0.28179603 -0.13106719 0.31721527 0.65924001 -198.25433 0 851200 -198.25433 -198.25433 0.1303484 -0.5047635 0.040900885 0.85490783 -198.25433 0 851300 -198.25433 -198.25433 -0.039604785 -0.059686309 -0.14084339 0.081715348 -198.25433 0 851400 -198.25434 -198.25434 0.0010776824 0.0051805822 0.0089955544 -0.010943089 -198.25434 0 851500 -198.25434 -198.25434 0.001209687 0.008302044 -0.0061756238 0.0015026409 -198.25434 0 851600 -198.25434 -198.25434 8.4174932e-05 4.016159e-05 0.00015951108 5.2852128e-05 -198.25434 0 851641 -198.25434 -198.25434 -9.454598e-07 -2.9952026e-06 -3.1113791e-06 3.2702023e-06 -198.25434 0 Loop time of 10.3082 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.254247019 -198.254335179 -198.254335179 Force two-norm initial, final = 0.287184 1.31522e-07 Force max component initial, final = 0.207319 3.27755e-08 Final line search alpha, max atom move = 1 3.27755e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4642 | 9.4642 | 9.4642 | 0.0 | 91.81 Neigh | 0.053834 | 0.053834 | 0.053834 | 0.0 | 0.52 Comm | 0.22344 | 0.22344 | 0.22344 | 0.0 | 2.17 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.5653 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851641 -198.23006 -198.23006 10.927 41.670968 -61.187513 52.297545 -198.23006 0 851700 -198.23036 -198.23036 -0.48498813 1.2035697 -1.1813222 -1.4772119 -198.23036 0 851800 -198.23037 -198.23037 -0.041951372 -0.070555671 -0.16350095 0.10820251 -198.23037 0 851900 -198.23037 -198.23037 0.095940362 -0.21014516 -0.0023818595 0.50034811 -198.23037 0 852000 -198.23037 -198.23037 0.001224943 -0.0040830316 0.0034931868 0.0042646739 -198.23037 0 852100 -198.23037 -198.23037 0.00054233124 0.0052324132 -0.0035012905 -0.000104129 -198.23037 0 852200 -198.23037 -198.23037 0.00021742839 0.00030734186 0.0006815068 -0.0003365635 -198.23037 0 852300 -198.23037 -198.23037 2.5891076e-06 2.4569312e-06 1.36005e-06 3.9503415e-06 -198.23037 0 852365 -198.23037 -198.23037 2.5767303e-09 2.4016856e-08 6.7818265e-08 -8.410493e-08 -198.23037 0 Loop time of 12.0477 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.230062014 -198.230369457 -198.230369457 Force two-norm initial, final = 0.293039 3.92544e-09 Force max component initial, final = 0.196305 8.96003e-10 Final line search alpha, max atom move = 0.5 4.48001e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 91.37 Neigh | 0.19499 | 0.19499 | 0.19499 | 0.0 | 1.62 Comm | 0.21365 | 0.21365 | 0.21365 | 0.0 | 1.77 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.6289 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23337 ave 23337 max 23337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23337 Ave neighs/atom = 201.181 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 : 852365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852365 -198.18879 -198.18879 15.495759 23.288249 -54.581672 77.780699 -198.18879 0 852400 -198.18954 -198.18954 7.4635122 3.7814254 15.530327 3.0787847 -198.18954 0 852500 -198.18959 -198.18959 -1.5441104 -2.9248935 -4.2268249 2.5193872 -198.18959 0 852600 -198.1896 -198.1896 0.16628711 0.006665739 0.10322752 0.38896807 -198.1896 0 852700 -198.1896 -198.1896 -0.074539391 -0.064086631 -0.06231352 -0.097218022 -198.1896 0 852800 -198.1896 -198.1896 0.019127907 0.046054631 0.013097119 -0.0017680294 -198.1896 0 852900 -198.1896 -198.1896 0.0023959037 0.0095148787 -0.0062413302 0.0039141627 -198.1896 0 853000 -198.1896 -198.1896 0.00019035539 0.00025905532 0.00022124643 9.0764418e-05 -198.1896 0 853080 -198.1896 -198.1896 8.2751194e-08 9.6422405e-06 1.1003121e-05 -2.0397108e-05 -198.1896 0 Loop time of 12.3197 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.188786115 -198.189600378 -198.189600378 Force two-norm initial, final = 0.319764 2.86622e-07 Force max component initial, final = 0.249556 6.54346e-08 Final line search alpha, max atom move = 0.5 3.27173e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 85.80 Neigh | 0.79813 | 0.79813 | 0.79813 | 0.0 | 6.48 Comm | 0.236 | 0.236 | 0.236 | 0.0 | 1.92 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.7137 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 155 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853080 -198.13262 -198.13262 22.088447 0.071923101 -47.467251 113.66067 -198.13262 0 853100 -198.13394 -198.13394 2.4653169 20.898749 -9.0598311 -4.442967 -198.13394 0 853200 -198.13411 -198.13411 -3.8736235 -2.0354377 -2.3814406 -7.203992 -198.13411 0 853300 -198.13413 -198.13413 -0.70148617 -1.0580816 -0.73496654 -0.31141041 -198.13413 0 853400 -198.13414 -198.13414 0.11674169 -0.040188413 -0.086431964 0.47684546 -198.13414 0 853500 -198.13414 -198.13414 -0.29885264 -0.11194719 -0.69976977 -0.084840952 -198.13414 0 853600 -198.13414 -198.13414 -0.010863355 -0.020369387 -0.022666644 0.010445965 -198.13414 0 853700 -198.13414 -198.13414 0.047463532 0.071748815 0.033923432 0.036718348 -198.13414 0 853800 -198.13414 -198.13414 0.0025140631 -0.0055284222 -0.00055094604 0.013621557 -198.13414 0 853900 -198.13414 -198.13414 0.0041979463 0.013438486 0.0049862713 -0.0058309179 -198.13414 0 854000 -198.13414 -198.13414 -0.0042656925 -0.0022996483 -0.0013169446 -0.0091804847 -198.13414 0 854100 -198.13414 -198.13414 -0.00068253968 -0.0045028178 -0.0038619579 0.0063171566 -198.13414 0 854200 -198.13414 -198.13414 -0.00026644183 -0.00048268565 -1.4139038e-05 -0.0003025008 -198.13414 0 854300 -198.13414 -198.13414 1.9667369e-07 4.0622456e-06 1.8705533e-05 -2.2177758e-05 -198.13414 0 854375 -198.13414 -198.13414 -3.9571505e-08 -1.8164117e-07 8.229286e-08 -1.9366204e-08 -198.13414 0 Loop time of 22.2349 on 1 procs for 1295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132619768 -198.134138334 -198.134138334 Force two-norm initial, final = 0.404318 7.65789e-10 Force max component initial, final = 0.364724 5.83002e-10 Final line search alpha, max atom move = 1 5.83002e-10 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.398 | 19.398 | 19.398 | 0.0 | 87.24 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 4.71 Comm | 0.54387 | 0.54387 | 0.54387 | 0.0 | 2.45 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.00263 | 0.00263 | 0.00263 | 0.0 | 0.01 Other | | 1.243 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 233 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854375 -198.06466 -198.06466 27.580552 -24.705501 -42.161732 149.60889 -198.06466 0 854400 -198.0665 -198.0665 -9.2919285 -10.69556 -14.942139 -2.238087 -198.0665 0 854500 -198.06691 -198.06691 -2.8244439 -2.9800435 -3.9056867 -1.5876016 -198.06691 0 854600 -198.06692 -198.06692 -0.10502983 0.19923828 0.2344584 -0.74878616 -198.06692 0 854700 -198.06692 -198.06692 -0.063029713 -0.31305051 -0.083751942 0.20771332 -198.06692 0 854800 -198.06693 -198.06693 -0.028344042 -0.13506025 -0.093460655 0.14348878 -198.06693 0 854900 -198.06693 -198.06693 -0.032721934 -0.088753193 -0.022883676 0.013471065 -198.06693 0 855000 -198.06693 -198.06693 0.018925309 -0.082508437 0.01368771 0.12559665 -198.06693 0 855100 -198.06693 -198.06693 0.00759038 0.0036472804 0.015487608 0.0036362521 -198.06693 0 855200 -198.06693 -198.06693 -0.00035490836 -8.1201791e-05 0.00074851576 -0.0017320391 -198.06693 0 855300 -198.06693 -198.06693 -8.4511152e-07 -1.2496195e-05 1.8169249e-05 -8.2083879e-06 -198.06693 0 855317 -198.06693 -198.06693 1.9156599e-06 -1.8748199e-05 3.8458244e-06 2.0649354e-05 -198.06693 0 Loop time of 15.9237 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.064664717 -198.066926311 -198.066926311 Force two-norm initial, final = 0.516178 1.29518e-07 Force max component initial, final = 0.480171 6.62586e-08 Final line search alpha, max atom move = 1 6.62586e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.977 | 13.977 | 13.977 | 0.0 | 87.77 Neigh | 0.5675 | 0.5675 | 0.5675 | 0.0 | 3.56 Comm | 0.32355 | 0.32355 | 0.32355 | 0.0 | 2.03 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 1.054 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 133 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855317 -197.98891 -197.98891 34.536916 -34.339089 -32.572073 170.52191 -197.98891 0 855400 -197.99174 -197.99174 -15.220306 -16.487857 -14.807055 -14.366005 -197.99174 0 855500 -197.99179 -197.99179 0.029829561 0.11726087 -0.013912078 -0.013860105 -197.99179 0 855600 -197.99179 -197.99179 0.015517902 0.026258135 0.036191773 -0.015896204 -197.99179 0 855700 -197.99179 -197.99179 -0.33403832 -0.46582901 -0.3542267 -0.18205924 -197.99179 0 855800 -197.99179 -197.99179 -0.0003600522 -0.00078316389 0.00088282477 -0.0011798175 -197.99179 0 855900 -197.99179 -197.99179 -9.3642556e-05 -0.0001071016 -4.954219e-05 -0.00012428388 -197.99179 0 856000 -197.99179 -197.99179 -1.9852762e-06 4.7558868e-06 -9.755897e-06 -9.5581849e-07 -197.99179 0 856100 -197.99179 -197.99179 2.9382298e-07 3.2565349e-07 -9.9793917e-08 6.5560935e-07 -197.99179 0 856128 -197.99179 -197.99179 -3.5660516e-08 -1.6722654e-08 -1.5316875e-08 -7.4942021e-08 -197.99179 0 Loop time of 14.0207 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.988914961 -197.991792984 -197.991792984 Force two-norm initial, final = 0.580568 3.9428e-10 Force max component initial, final = 0.54742 2.4053e-10 Final line search alpha, max atom move = 1 2.4053e-10 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.421 | 12.421 | 12.421 | 0.0 | 88.59 Neigh | 0.70103 | 0.70103 | 0.70103 | 0.0 | 5.00 Comm | 0.30688 | 0.30688 | 0.30688 | 0.0 | 2.19 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.01 Other | | 0.5898 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 163 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856128 -197.90999 -197.90999 36.337996 -38.672338 -28.725992 176.41232 -197.90999 0 856200 -197.91298 -197.91298 -3.0896895 -0.9003557 -2.0352237 -6.333489 -197.91298 0 856300 -197.91311 -197.91311 0.25660675 0.55352639 0.73759532 -0.52130145 -197.91311 0 856400 -197.91311 -197.91311 0.26717222 0.087891638 0.061804413 0.65182062 -197.91311 0 856500 -197.91311 -197.91311 0.035598007 0.38763154 0.14742143 -0.42825895 -197.91311 0 856600 -197.91311 -197.91311 0.0043488658 0.0073979578 0.014673854 -0.0090252145 -197.91311 0 856700 -197.91311 -197.91311 -0.0051167307 -0.0030584994 -0.0078829195 -0.0044087731 -197.91311 0 856800 -197.91311 -197.91311 -0.00035328512 2.5681792e-06 -0.0025630301 0.0015006065 -197.91311 0 856900 -197.91311 -197.91311 -3.7093974e-06 -1.3576881e-05 4.2734368e-06 -1.8247476e-06 -197.91311 0 857000 -197.91311 -197.91311 5.6668045e-09 3.2872594e-09 5.9925908e-09 7.7205635e-09 -197.91311 0 857097 -197.91311 -197.91311 6.1862909e-09 4.4274603e-09 1.5493751e-08 -1.3623385e-09 -197.91311 0 Loop time of 17.0518 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.909987231 -197.913114947 -197.913114947 Force two-norm initial, final = 0.600817 5.2131e-11 Force max component initial, final = 0.566482 4.97691e-11 Final line search alpha, max atom move = 1 4.97691e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 85.23 Neigh | 0.97671 | 0.97671 | 0.97671 | 0.0 | 5.73 Comm | 0.53591 | 0.53591 | 0.53591 | 0.0 | 3.14 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.018263 | 0.018263 | 0.018263 | 0.0 | 0.11 Other | | 0.9868 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 234 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857097 -197.83212 -197.83212 33.054763 -57.572688 -33.171694 189.90867 -197.83212 0 857100 -197.83291 -197.83291 37.91977 74.135789 -151.52882 191.15234 -197.83291 0 857200 -197.8352 -197.8352 -2.5523508 -2.9263735 -2.0785532 -2.6521256 -197.8352 0 857300 -197.83525 -197.83525 -0.085266541 0.10772261 0.09445861 -0.45798084 -197.83525 0 857400 -197.83525 -197.83525 -0.10977406 -0.039795941 -0.090447365 -0.19907887 -197.83525 0 857500 -197.83525 -197.83525 0.026951148 -0.14322401 0.093683093 0.13039436 -197.83525 0 857600 -197.83525 -197.83525 0.031004556 -0.042668722 0.062261704 0.073420685 -197.83525 0 857700 -197.83525 -197.83525 0.0049811399 0.005194652 0.0083010593 0.0014477085 -197.83525 0 857800 -197.83525 -197.83525 0.00032018367 -0.0038154619 0.0015233092 0.0032527038 -197.83525 0 857839 -197.83525 -197.83525 1.4254279e-05 -1.5090641e-05 4.3117734e-05 1.4735744e-05 -197.83525 0 Loop time of 13.4427 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.83211535 -197.835251753 -197.835251753 Force two-norm initial, final = 0.658722 6.72067e-07 Force max component initial, final = 0.61003 1.38547e-07 Final line search alpha, max atom move = 0.5 6.92736e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.381 | 11.381 | 11.381 | 0.0 | 84.66 Neigh | 1.0755 | 1.0755 | 1.0755 | 0.0 | 8.00 Comm | 0.27346 | 0.27346 | 0.27346 | 0.0 | 2.03 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.01 Other | | 0.7111 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 253 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857839 -197.82299 -197.82299 23.361097 5.3139943 3.2529998 61.516298 -197.82299 0 857900 -197.82315 -197.82315 0.28732131 -3.4683122 -4.0222511 8.3525273 -197.82315 0 858000 -197.82317 -197.82317 -1.4574307 -0.93246048 -2.3650581 -1.0747735 -197.82317 0 858100 -197.82317 -197.82317 -0.053380287 -0.19154209 -0.1449016 0.17630283 -197.82317 0 858200 -197.82317 -197.82317 -0.0044524117 0.003881739 0.027572426 -0.0448114 -197.82317 0 858300 -197.82317 -197.82317 -0.017457078 -0.0033214086 -0.031800496 -0.017249329 -197.82317 0 858330 -197.82317 -197.82317 -0.00026555076 0.00030922306 2.7723186e-05 -0.0011335985 -197.82317 0 Loop time of 8.45156 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.822990412 -197.823167854 -197.823167854 Force two-norm initial, final = 0.200052 8.1184e-06 Force max component initial, final = 0.197663 3.64247e-06 Final line search alpha, max atom move = 1 3.64247e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5164 | 7.5164 | 7.5164 | 0.0 | 88.93 Neigh | 0.21988 | 0.21988 | 0.21988 | 0.0 | 2.60 Comm | 0.2374 | 0.2374 | 0.2374 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.4767 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23392 ave 23392 max 23392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23392 Ave neighs/atom = 201.655 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 : 858330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858330 -197.74495 -197.74495 32.222969 -59.609354 -29.7769 186.05516 -197.74495 0 858400 -197.74771 -197.74771 0.093161197 0.032427233 0.84690701 -0.59985065 -197.74771 0 858500 -197.7478 -197.7478 1.8221511 0.49933457 2.9540064 2.0131124 -197.7478 0 858600 -197.7478 -197.7478 0.085116376 -0.32634826 0.37122417 0.21047321 -197.7478 0 858700 -197.7478 -197.7478 0.0060639768 -0.1423486 0.1258067 0.034733828 -197.7478 0 858800 -197.7478 -197.7478 0.0014389879 0.0022380419 0.0020979462 -1.9024359e-05 -197.7478 0 858900 -197.7478 -197.7478 -4.5693541e-06 1.4127388e-06 -7.2649452e-05 5.7528651e-05 -197.7478 0 858931 -197.7478 -197.7478 3.2502393e-05 0.00018363639 0.00029242043 -0.00037854964 -197.7478 0 Loop time of 10.4722 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744951906 -197.747804395 -197.747804395 Force two-norm initial, final = 0.647015 1.65658e-06 Force max component initial, final = 0.59792 1.2163e-06 Final line search alpha, max atom move = 1 1.2163e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0255 | 9.0255 | 9.0255 | 0.0 | 86.19 Neigh | 0.57184 | 0.57184 | 0.57184 | 0.0 | 5.46 Comm | 0.33539 | 0.33539 | 0.33539 | 0.0 | 3.20 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.01 Other | | 0.538 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858931 -197.67609 -197.67609 20.693551 -67.218563 -22.520238 151.81946 -197.67609 0 859000 -197.67831 -197.67831 -3.055147 -3.2664392 -2.8376617 -3.0613402 -197.67831 0 859100 -197.67836 -197.67836 -0.69259492 -1.8698221 -1.0419703 0.83400762 -197.67836 0 859200 -197.67836 -197.67836 0.29992282 0.30442693 0.2716164 0.32372514 -197.67836 0 859300 -197.67836 -197.67836 0.0023534378 -0.0020030632 -0.0024904291 0.011553806 -197.67836 0 859400 -197.67836 -197.67836 3.9019942e-05 -1.3681625e-05 3.1163024e-05 9.9578427e-05 -197.67836 0 859500 -197.67836 -197.67836 3.1598819e-06 -2.9585239e-06 7.9278377e-06 4.510332e-06 -197.67836 0 859600 -197.67836 -197.67836 -1.3409078e-08 -1.7415758e-07 1.5361101e-07 -1.9680668e-08 -197.67836 0 859626 -197.67836 -197.67836 -2.4022314e-08 -7.7585697e-09 -4.0343703e-08 -2.3964671e-08 -197.67836 0 Loop time of 11.8939 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.676092953 -197.678363055 -197.678363055 Force two-norm initial, final = 0.549916 1.53394e-10 Force max component initial, final = 0.488035 1.29711e-10 Final line search alpha, max atom move = 1 1.29711e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 87.89 Neigh | 0.58336 | 0.58336 | 0.58336 | 0.0 | 4.90 Comm | 0.19699 | 0.19699 | 0.19699 | 0.0 | 1.66 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 0.6581 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 123 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 : 859626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859626 -197.61501 -197.61501 20.351312 -69.804456 -3.6977074 134.5561 -197.61501 0 859700 -197.61668 -197.61668 5.408972 1.7102374 6.9906239 7.5260548 -197.61668 0 859800 -197.61673 -197.61673 0.91752275 0.9320647 0.35569796 1.4648056 -197.61673 0 859900 -197.61673 -197.61673 -0.0060264361 -0.115027 0.31963726 -0.22268957 -197.61673 0 860000 -197.61673 -197.61673 -0.12737754 0.1358844 -0.68941847 0.17140146 -197.61673 0 860100 -197.61673 -197.61673 -0.22282757 -0.34394338 -0.16233725 -0.1622021 -197.61673 0 860200 -197.61673 -197.61673 0.0078790491 0.0113683 0.0076859534 0.004582894 -197.61673 0 860300 -197.61673 -197.61673 -0.00019236153 7.9018144e-05 -0.0016386519 0.00098254916 -197.61673 0 860400 -197.61673 -197.61673 0.00033954021 0.00055715259 9.9600564e-05 0.00036186748 -197.61673 0 860500 -197.61673 -197.61673 6.6930229e-06 -3.2254535e-07 1.3935845e-05 6.4657686e-06 -197.61673 0 860600 -197.61673 -197.61673 2.8335046e-07 -2.2113857e-06 2.7924331e-06 2.6900402e-07 -197.61673 0 860609 -197.61673 -197.61673 -1.4163084e-06 -7.5055062e-06 -1.0255546e-05 1.3512127e-05 -197.61673 0 Loop time of 16.4799 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.615006909 -197.616732711 -197.616732711 Force two-norm initial, final = 0.497126 5.99168e-08 Force max component initial, final = 0.432633 4.3439e-08 Final line search alpha, max atom move = 1 4.3439e-08 Iterations, force evaluations = 983 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.574 | 14.574 | 14.574 | 0.0 | 88.43 Neigh | 0.41679 | 0.41679 | 0.41679 | 0.0 | 2.53 Comm | 0.41756 | 0.41756 | 0.41756 | 0.0 | 2.53 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.01 Other | | 1.07 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 860609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860609 -197.56387 -197.56387 9.7270521 -72.002544 -1.5420206 102.72572 -197.56387 0 860700 -197.56493 -197.56493 -0.13029388 0.24038866 -0.28530469 -0.34596562 -197.56493 0 860800 -197.56494 -197.56494 0.39731239 0.42721679 0.059757036 0.70496334 -197.56494 0 860900 -197.56494 -197.56494 -0.32654102 -0.16148334 -0.29551114 -0.52262859 -197.56494 0 861000 -197.56494 -197.56494 0.014814013 0.049106671 0.0056003182 -0.010264951 -197.56494 0 861100 -197.56494 -197.56494 -0.0065487183 -0.036428127 0.015939146 0.00084282648 -197.56494 0 861200 -197.56494 -197.56494 -0.00049629101 -0.00051573459 0.0020172775 -0.002990416 -197.56494 0 861300 -197.56494 -197.56494 8.11964e-05 0.00010518516 0.00013086961 7.5344328e-06 -197.56494 0 861400 -197.56494 -197.56494 4.2053098e-09 -8.0461545e-08 3.6754123e-08 5.6323351e-08 -197.56494 0 861500 -197.56494 -197.56494 2.8335594e-08 -6.5998982e-09 1.5625039e-08 7.5981641e-08 -197.56494 0 861585 -197.56494 -197.56494 3.1975326e-09 3.5662831e-09 2.2988139e-09 3.7275009e-09 -197.56494 0 Loop time of 16.2876 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 = -197.563874818 -197.564940742 -197.564940742 Force two-norm initial, final = 0.411217 2.20034e-11 Force max component initial, final = 0.330359 1.19858e-11 Final line search alpha, max atom move = 1 1.19858e-11 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.862 | 14.862 | 14.862 | 0.0 | 91.25 Neigh | 0.23158 | 0.23158 | 0.23158 | 0.0 | 1.42 Comm | 0.16296 | 0.16296 | 0.16296 | 0.0 | 1.00 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0022063 | 0.0022063 | 0.0022063 | 0.0 | 0.01 Other | | 1.029 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 861585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861585 -197.52417 -197.52417 13.099785 -44.026284 -9.5312825 92.856921 -197.52417 0 861600 -197.5248 -197.5248 0.1550269 -2.2431358 4.8078841 -2.0996676 -197.5248 0 861700 -197.52488 -197.52488 -1.2123889 -3.6372277 -1.3531265 1.3531876 -197.52488 0 861800 -197.52488 -197.52488 -0.74216443 -0.71109259 -0.42813563 -1.0872651 -197.52488 0 861900 -197.52489 -197.52489 -0.34096326 -0.52810042 -0.55790906 0.063119689 -197.52489 0 862000 -197.52489 -197.52489 0.00070178018 -0.047939097 0.0085749972 0.04146944 -197.52489 0 862100 -197.52489 -197.52489 0.015914177 -0.045308639 0.013348627 0.079702544 -197.52489 0 862200 -197.52489 -197.52489 -0.0073542866 0.0246713 0.035755334 -0.082489494 -197.52489 0 862300 -197.52489 -197.52489 0.050405068 0.050743043 0.047900818 0.052571344 -197.52489 0 862400 -197.52489 -197.52489 0.026383104 -0.0028153887 -0.0029646013 0.084929301 -197.52489 0 862500 -197.52489 -197.52489 0.024250466 -0.00095347596 -0.0016637791 0.075368654 -197.52489 0 862600 -197.52489 -197.52489 0.023242137 0.0014783021 0.0011750847 0.067073023 -197.52489 0 862700 -197.52489 -197.52489 -0.012811397 -0.053423024 0.050746802 -0.035757971 -197.52489 0 862800 -197.52489 -197.52489 0.0052744124 0.0047579937 0.0052160916 0.005849152 -197.52489 0 862900 -197.52489 -197.52489 -1.4253865e-06 -6.6831096e-06 3.3703951e-06 -9.6344501e-07 -197.52489 0 862906 -197.52489 -197.52489 8.8183698e-07 6.5074399e-06 -5.6850832e-06 1.8231543e-06 -197.52489 0 Loop time of 22.3526 on 1 procs for 1321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.524170837 -197.524886552 -197.524886552 Force two-norm initial, final = 0.338042 2.84861e-08 Force max component initial, final = 0.298652 2.09348e-08 Final line search alpha, max atom move = 1 2.09348e-08 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.017 | 20.017 | 20.017 | 0.0 | 89.55 Neigh | 0.75687 | 0.75687 | 0.75687 | 0.0 | 3.39 Comm | 0.50312 | 0.50312 | 0.50312 | 0.0 | 2.25 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0026824 | 0.0026824 | 0.0026824 | 0.0 | 0.01 Other | | 1.072 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862906 -197.49699 -197.49699 19.078278 -18.288361 -1.2848568 76.808051 -197.49699 0 863000 -197.4974 -197.4974 -0.94977461 0.37020329 -1.3148002 -1.9047269 -197.4974 0 863100 -197.49741 -197.49741 0.25901841 0.32339776 0.12800888 0.32564858 -197.49741 0 863200 -197.49741 -197.49741 -0.01773011 0.068671024 -0.031064047 -0.090797308 -197.49741 0 863300 -197.49741 -197.49741 -0.0071586904 -0.011209124 -0.0081195634 -0.0021473843 -197.49741 0 863400 -197.49741 -197.49741 -3.1501929e-05 -1.996678e-05 -4.5751738e-05 -2.8787269e-05 -197.49741 0 863491 -197.49741 -197.49741 6.9753102e-07 1.2416163e-06 -1.3763892e-06 2.2273659e-06 -197.49741 0 Loop time of 9.88437 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.4969904 -197.497405781 -197.497405781 Force two-norm initial, final = 0.258126 2.84944e-08 Force max component initial, final = 0.247064 7.16445e-09 Final line search alpha, max atom move = 1 7.16445e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9771 | 8.9771 | 8.9771 | 0.0 | 90.82 Neigh | 0.19966 | 0.19966 | 0.19966 | 0.0 | 2.02 Comm | 0.22426 | 0.22426 | 0.22426 | 0.0 | 2.27 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.22 Other | | 0.4616 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 863491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863491 -197.48212 -197.48212 10.31625 -18.728633 4.2333576 45.444024 -197.48212 0 863500 -197.48221 -197.48221 12.446207 14.917776 8.398909 14.021934 -197.48221 0 863600 -197.48227 -197.48227 0.66184657 0.42835929 0.99952095 0.55765947 -197.48227 0 863700 -197.48227 -197.48227 0.11693509 0.18878553 0.26995096 -0.10793123 -197.48227 0 863800 -197.48227 -197.48227 -0.091827987 -0.46363238 -0.14167351 0.32982193 -197.48227 0 863900 -197.48227 -197.48227 -0.024777225 -0.011965758 -0.055558252 -0.006807665 -197.48227 0 864000 -197.48227 -197.48227 -0.036899785 -0.072012424 0.0093820876 -0.04806902 -197.48227 0 864100 -197.48227 -197.48227 -0.043799246 -0.029053662 -0.047534982 -0.054809096 -197.48227 0 864200 -197.48227 -197.48227 -0.0031536635 -0.020603425 -0.04613179 0.057274225 -197.48227 0 864300 -197.48227 -197.48227 -7.3978631e-05 -4.008094e-05 -0.00022404559 4.2190637e-05 -197.48227 0 864400 -197.48227 -197.48227 3.0820654e-05 2.1391288e-05 3.1826977e-05 3.9243696e-05 -197.48227 0 864451 -197.48227 -197.48227 -1.6650144e-06 -9.6912648e-07 -1.6996709e-06 -2.3262458e-06 -197.48227 0 Loop time of 15.8785 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.482115194 -197.482268888 -197.482268888 Force two-norm initial, final = 0.16067 1.58298e-08 Force max component initial, final = 0.146198 7.4836e-09 Final line search alpha, max atom move = 1 7.4836e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.52 | 14.52 | 14.52 | 0.0 | 91.44 Neigh | 0.2656 | 0.2656 | 0.2656 | 0.0 | 1.67 Comm | 0.24169 | 0.24169 | 0.24169 | 0.0 | 1.52 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.01 Other | | 0.8491 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 864451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864451 -197.48024 -197.48024 -2.0222341 -10.981562 1.0779531 3.8369067 -197.48024 0 864500 -197.48025 -197.48025 -0.55573178 -0.61144516 -0.10969243 -0.94605775 -197.48025 0 864600 -197.48025 -197.48025 -0.0077376554 -0.11084552 0.12518559 -0.037553042 -197.48025 0 864700 -197.48025 -197.48025 -0.0030822934 0.0029151962 0.0087000743 -0.020862151 -197.48025 0 864800 -197.48025 -197.48025 -0.0032077462 0.033825213 -0.01833996 -0.025108492 -197.48025 0 864900 -197.48025 -197.48025 -0.020145237 -0.0087160449 -0.022256117 -0.029463549 -197.48025 0 865000 -197.48025 -197.48025 1.0843745e-05 1.9627191e-05 8.0446525e-06 4.8593903e-06 -197.48025 0 865100 -197.48025 -197.48025 -3.8014967e-07 -5.9142952e-06 -6.81373e-07 5.4552192e-06 -197.48025 0 865200 -197.48025 -197.48025 -4.2394753e-09 7.3891921e-09 1.8410875e-08 -3.8518493e-08 -197.48025 0 865300 -197.48025 -197.48025 -6.2603816e-10 -4.1980713e-10 -1.3272347e-09 -1.3107267e-10 -197.48025 0 865371 -197.48025 -197.48025 -2.2230281e-10 -1.8503139e-09 -8.6872702e-10 2.0521324e-09 -197.48025 0 Loop time of 15.041 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.480238194 -197.480245525 -197.480245525 Force two-norm initial, final = 0.038043 9.54971e-12 Force max component initial, final = 0.035333 6.60256e-12 Final line search alpha, max atom move = 1 6.60256e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 92.68 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 0.13 Comm | 0.25323 | 0.25323 | 0.25323 | 0.0 | 1.68 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.063002 | 0.063002 | 0.063002 | 0.0 | 0.42 Other | | 0.7655 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 865371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865371 -197.49153 -197.49153 9.6015386 28.678616 3.4476118 -3.3216121 -197.49153 0 865400 -197.49158 -197.49158 -2.1037558 -6.4685437 2.517671 -2.3603947 -197.49158 0 865500 -197.49159 -197.49159 -0.41350393 -0.79574191 -0.41393056 -0.03083931 -197.49159 0 865600 -197.49159 -197.49159 0.019638169 0.010679678 0.053870692 -0.005635864 -197.49159 0 865700 -197.49159 -197.49159 -0.0028764711 -0.00019006748 0.00025130107 -0.0086906469 -197.49159 0 865800 -197.49159 -197.49159 0.00062725835 -0.0031520255 0.0016547923 0.0033790083 -197.49159 0 865900 -197.49159 -197.49159 9.4801397e-06 1.7325066e-05 6.5013421e-06 4.6140107e-06 -197.49159 0 865977 -197.49159 -197.49159 -4.2554935e-07 -1.7217851e-06 1.3588851e-07 3.092485e-07 -197.49159 0 Loop time of 10.1711 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 = -197.491531341 -197.491593396 -197.491593396 Force two-norm initial, final = 0.0950185 5.67768e-09 Force max component initial, final = 0.0922721 5.53956e-09 Final line search alpha, max atom move = 1 5.53956e-09 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2415 | 9.2415 | 9.2415 | 0.0 | 90.86 Neigh | 0.23513 | 0.23513 | 0.23513 | 0.0 | 2.31 Comm | 0.23259 | 0.23259 | 0.23259 | 0.0 | 2.29 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.17 Other | | 0.4441 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 865977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865977 -197.51508 -197.51508 -23.16389 12.367217 -14.057455 -67.801432 -197.51508 0 866000 -197.51539 -197.51539 -4.217869 -3.5541508 -2.8578321 -6.2416241 -197.51539 0 866100 -197.51547 -197.51547 -0.028359529 1.1115405 -0.24202015 -0.9545989 -197.51547 0 866200 -197.51547 -197.51547 -0.78952791 0.24520862 -1.3399866 -1.2738058 -197.51547 0 866300 -197.51547 -197.51547 -0.049878971 0.030315867 0.013490914 -0.19344369 -197.51547 0 866400 -197.51547 -197.51547 -0.095366114 -0.092006909 -0.1794103 -0.014681132 -197.51547 0 866500 -197.51547 -197.51547 -0.00043535739 0.0032212855 -0.0032524668 -0.0012748909 -197.51547 0 866600 -197.51547 -197.51547 -3.250669e-05 -2.5153245e-05 7.8659173e-07 -7.3153418e-05 -197.51547 0 866687 -197.51547 -197.51547 4.6808734e-09 -4.7437493e-07 5.8055604e-07 -9.2138493e-08 -197.51547 0 Loop time of 12.0831 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.515078705 -197.515474526 -197.515474526 Force two-norm initial, final = 0.229846 1.46065e-08 Force max component initial, final = 0.218159 3.05122e-09 Final line search alpha, max atom move = 1 3.05122e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 90.48 Neigh | 0.44726 | 0.44726 | 0.44726 | 0.0 | 3.70 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 1.48 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.01 Other | | 0.5228 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 866687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866687 -197.55109 -197.55109 -13.797966 44.197738 9.314093 -94.90573 -197.55109 0 866700 -197.5516 -197.5516 0.4819109 2.7254454 -2.7379769 1.4582642 -197.5516 0 866800 -197.55173 -197.55173 -0.85626284 -1.0644792 -1.4284875 -0.075821843 -197.55173 0 866900 -197.55173 -197.55173 0.13196881 0.52097112 -0.17046598 0.045401293 -197.55173 0 867000 -197.55173 -197.55173 0.068877084 0.045598418 0.19446194 -0.033429102 -197.55173 0 867100 -197.55173 -197.55173 0.1792738 0.31058025 0.079665452 0.14757568 -197.55173 0 867200 -197.55173 -197.55173 0.063839756 0.03523881 0.047674496 0.10860596 -197.55173 0 867224 -197.55173 -197.55173 -0.00054388076 0.0046210761 0.0028122634 -0.0090649818 -197.55173 0 Loop time of 9.50158 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.551094569 -197.55173487 -197.55173487 Force two-norm initial, final = 0.342609 4.71775e-05 Force max component initial, final = 0.305307 2.91647e-05 Final line search alpha, max atom move = 0.5 1.45823e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9978 | 7.9978 | 7.9978 | 0.0 | 84.17 Neigh | 0.66114 | 0.66114 | 0.66114 | 0.0 | 6.96 Comm | 0.25634 | 0.25634 | 0.25634 | 0.0 | 2.70 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.01 Other | | 0.5849 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867224 -197.59827 -197.59827 -21.76075 49.717932 9.6684121 -124.66859 -197.59827 0 867300 -197.59937 -197.59937 1.3298741 0.70366083 -7.2700361 10.555998 -197.59937 0 867400 -197.59943 -197.59943 -0.55250058 -0.45269096 -1.6174101 0.41259931 -197.59943 0 867500 -197.59944 -197.59944 -0.026279172 -0.10487573 -0.065038666 0.091076881 -197.59944 0 867600 -197.59944 -197.59944 0.017008843 0.030682471 0.0083516514 0.011992406 -197.59944 0 867700 -197.59944 -197.59944 0.012207462 0.013339721 0.018016544 0.0052661188 -197.59944 0 867800 -197.59944 -197.59944 0.011503182 0.025842775 0.016078285 -0.0074115146 -197.59944 0 867900 -197.59944 -197.59944 0.03297671 0.034882537 0.026057663 0.037989929 -197.59944 0 868000 -197.59944 -197.59944 0.025836689 0.017175434 0.021935776 0.038398857 -197.59944 0 868100 -197.59944 -197.59944 -3.2085985e-05 -0.00015655669 -0.00010064061 0.00016093935 -197.59944 0 868194 -197.59944 -197.59944 -3.0386542e-07 1.3495748e-05 6.2864341e-06 -2.0693778e-05 -197.59944 0 Loop time of 16.4868 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.598265682 -197.599436268 -197.599436268 Force two-norm initial, final = 0.43922 1.61487e-07 Force max component initial, final = 0.401003 6.65706e-08 Final line search alpha, max atom move = 1 6.65706e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.55 | 14.55 | 14.55 | 0.0 | 88.25 Neigh | 0.67965 | 0.67965 | 0.67965 | 0.0 | 4.12 Comm | 0.37422 | 0.37422 | 0.37422 | 0.0 | 2.27 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.14 Other | | 0.8602 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 124 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868194 -197.65543 -197.65543 -31.824501 52.511327 -5.8990314 -142.0858 -197.65543 0 868200 -197.65652 -197.65652 -0.47570542 -3.062636 -22.300051 23.935571 -197.65652 0 868300 -197.65704 -197.65704 2.6339339 3.189654 4.3420474 0.37010015 -197.65704 0 868400 -197.65707 -197.65707 0.57055117 -0.077089438 0.042557332 1.7461856 -197.65707 0 868500 -197.65707 -197.65707 0.8851755 -0.28868173 0.31477219 2.629436 -197.65707 0 868600 -197.65707 -197.65707 -0.024222023 0.10733411 0.054786114 -0.23478629 -197.65707 0 868700 -197.65707 -197.65707 0.0088838264 0.0035245879 0.0028164397 0.020310452 -197.65707 0 868800 -197.65707 -197.65707 -1.3696228e-05 -0.00012856202 0.00034441565 -0.00025694232 -197.65707 0 868900 -197.65707 -197.65707 -8.2031855e-06 -8.3728467e-06 -7.2891297e-06 -8.9475802e-06 -197.65707 0 869000 -197.65707 -197.65707 -1.6959088e-08 -1.2858629e-08 -2.1146874e-08 -1.6871761e-08 -197.65707 0 869001 -197.65707 -197.65707 8.756645e-10 4.8371782e-10 1.5575186e-09 5.8575708e-10 -197.65707 0 Loop time of 14.4772 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655429383 -197.657072029 -197.657072029 Force two-norm initial, final = 0.495919 2.36774e-11 Force max component initial, final = 0.456934 5.77394e-12 Final line search alpha, max atom move = 1 5.77394e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.28 | 12.28 | 12.28 | 0.0 | 84.82 Neigh | 1.2423 | 1.2423 | 1.2423 | 0.0 | 8.58 Comm | 0.27256 | 0.27256 | 0.27256 | 0.0 | 1.88 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.01 Other | | 0.6807 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869001 -197.72085 -197.72085 -19.883857 62.706015 29.164696 -151.52228 -197.72085 0 869100 -197.72289 -197.72289 1.7644323 1.7850449 1.266306 2.2419459 -197.72289 0 869200 -197.72293 -197.72293 -0.077814697 -0.088175524 -0.094010523 -0.051258044 -197.72293 0 869300 -197.72293 -197.72293 -0.32499365 0.19634185 -1.0067438 -0.16457901 -197.72293 0 869400 -197.72293 -197.72293 0.060538574 0.077005398 0.058124406 0.04648592 -197.72293 0 869500 -197.72293 -197.72293 0.015798677 0.016823856 0.027040961 0.0035312143 -197.72293 0 869600 -197.72293 -197.72293 0.005785296 0.00080830933 0.0029391938 0.013608385 -197.72293 0 869700 -197.72293 -197.72293 -0.00059062299 -0.0083820022 -0.001415747 0.0080258802 -197.72293 0 869708 -197.72293 -197.72293 0.0035330127 0.000185636 0.0069708709 0.0034425312 -197.72293 0 Loop time of 12.5166 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.720846967 -197.722932439 -197.722932439 Force two-norm initial, final = 0.54498 3.05991e-05 Force max component initial, final = 0.487158 2.24079e-05 Final line search alpha, max atom move = 1 2.24079e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 85.34 Neigh | 0.86869 | 0.86869 | 0.86869 | 0.0 | 6.94 Comm | 0.25546 | 0.25546 | 0.25546 | 0.0 | 2.04 Output | 0.020613 | 0.020613 | 0.020613 | 0.0 | 0.16 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.6886 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 192 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869708 -197.79287 -197.79287 -13.268971 73.633365 44.31163 -157.75191 -197.79287 0 869800 -197.79528 -197.79528 -10.663481 -17.641279 -6.0430414 -8.3061239 -197.79528 0 869900 -197.79536 -197.79536 -2.875501 -3.5048241 -2.1316895 -2.9899893 -197.79536 0 870000 -197.79539 -197.79539 -1.4566348 -1.415916 -0.73202807 -2.2219604 -197.79539 0 870100 -197.79539 -197.79539 0.011528002 0.047934171 0.041719631 -0.055069798 -197.79539 0 870200 -197.79539 -197.79539 0.04629449 0.056108468 0.07814523 0.0046297732 -197.79539 0 870300 -197.79539 -197.79539 0.028612554 0.064840364 -0.039446441 0.060443739 -197.79539 0 870400 -197.79539 -197.79539 0.018233212 0.023802027 0.0074994628 0.023398147 -197.79539 0 870500 -197.79539 -197.79539 0.00096794366 0.00015196338 0.0022252984 0.00052656919 -197.79539 0 870600 -197.79539 -197.79539 3.8990015e-07 4.1427752e-07 2.1578797e-07 5.3963497e-07 -197.79539 0 870700 -197.79539 -197.79539 7.5591762e-10 5.4218925e-10 1.2904845e-09 4.3507914e-10 -197.79539 0 870749 -197.79539 -197.79539 -1.6203624e-09 -2.2499011e-09 -6.2634173e-10 -1.9848443e-09 -197.79539 0 Loop time of 18.6541 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.792874627 -197.795388109 -197.795388109 Force two-norm initial, final = 0.587735 1.11355e-11 Force max component initial, final = 0.507067 7.22876e-12 Final line search alpha, max atom move = 1 7.22876e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.72 | 15.72 | 15.72 | 0.0 | 84.27 Neigh | 1.5881 | 1.5881 | 1.5881 | 0.0 | 8.51 Comm | 0.33322 | 0.33322 | 0.33322 | 0.0 | 1.79 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.10 Other | | 0.9939 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23425 ave 23425 max 23425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23425 Ave neighs/atom = 201.94 Neighbor list builds = 319 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870749 -197.87008 -197.87008 -33.449118 60.990163 20.481254 -181.81877 -197.87008 0 870800 -197.87288 -197.87288 9.7062647 6.9488026 9.6824812 12.48751 -197.87288 0 870900 -197.87334 -197.87334 -5.6025771 -9.3566447 -0.48226676 -6.9688199 -197.87334 0 871000 -197.8734 -197.8734 -1.4423414 -1.6785579 -1.4077897 -1.2406765 -197.8734 0 871100 -197.87341 -197.87341 0.075597959 0.20407014 0.042645452 -0.019921716 -197.87341 0 871200 -197.87341 -197.87341 -0.1168393 -0.025909745 -0.10267474 -0.22193342 -197.87341 0 871300 -197.87341 -197.87341 -0.014609616 0.038712224 0.012485438 -0.09502651 -197.87341 0 871400 -197.87341 -197.87341 -0.0010147692 -0.0042193839 -0.0041595208 0.0053345971 -197.87341 0 871500 -197.87341 -197.87341 -0.00091997074 -0.00098901116 -0.00087671762 -0.00089418344 -197.87341 0 871600 -197.87341 -197.87341 1.3573825e-05 4.9716035e-05 5.7752651e-05 -6.674721e-05 -197.87341 0 871700 -197.87341 -197.87341 5.2576948e-05 4.5028859e-05 4.4688383e-05 6.8013603e-05 -197.87341 0 871800 -197.87341 -197.87341 -6.3774285e-06 -3.3719272e-05 -3.7586557e-05 5.2173544e-05 -197.87341 0 871862 -197.87341 -197.87341 6.5066622e-09 -1.8237088e-08 -9.7385165e-09 4.7495591e-08 -197.87341 0 Loop time of 19.87 on 1 procs for 1113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.870079309 -197.873410513 -197.873410513 Force two-norm initial, final = 0.631218 2.21206e-09 Force max component initial, final = 0.58431 5.09219e-10 Final line search alpha, max atom move = 0.5 2.54609e-10 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.743 | 16.743 | 16.743 | 0.0 | 84.26 Neigh | 1.6054 | 1.6054 | 1.6054 | 0.0 | 8.08 Comm | 0.41198 | 0.41198 | 0.41198 | 0.0 | 2.07 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.10 Other | | 1.09 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 309 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871862 -197.95137 -197.95137 -41.092787 48.238451 23.046763 -194.56357 -197.95137 0 871900 -197.95429 -197.95429 -1.6102393 4.5999372 -9.9773782 0.54672297 -197.95429 0 872000 -197.95459 -197.95459 5.6257912 5.5979652 1.5530024 9.7264062 -197.95459 0 872100 -197.95463 -197.95463 -0.26251038 1.3449302 2.7376128 -4.8700741 -197.95463 0 872200 -197.95464 -197.95464 -0.14603018 -0.77331968 -0.16965784 0.50488699 -197.95464 0 872300 -197.95464 -197.95464 0.13062263 0.057041994 0.2914099 0.043415983 -197.95464 0 872400 -197.95464 -197.95464 0.018671588 0.051050801 -0.059457871 0.064421835 -197.95464 0 872500 -197.95464 -197.95464 0.0050874098 0.0048915412 0.0056969605 0.0046737276 -197.95464 0 872559 -197.95464 -197.95464 -0.00099997008 -0.00084937298 -0.00054498249 -0.0016055548 -197.95464 0 Loop time of 12.8696 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.951370812 -197.954639109 -197.954639109 Force two-norm initial, final = 0.659662 7.45229e-06 Force max component initial, final = 0.624999 5.15873e-06 Final line search alpha, max atom move = 1 5.15873e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 83.26 Neigh | 1.1471 | 1.1471 | 1.1471 | 0.0 | 8.91 Comm | 0.3546 | 0.3546 | 0.3546 | 0.0 | 2.76 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.6514 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 284 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872559 -198.03157 -198.03157 -40.6048 37.483119 29.197563 -188.49508 -198.03157 0 872600 -198.03432 -198.03432 5.7443574 15.663012 0.28901413 1.2810459 -198.03432 0 872700 -198.0346 -198.0346 -1.7735038 -1.6401886 0.16160819 -3.8419311 -198.0346 0 872800 -198.03466 -198.03466 0.99923048 0.40544498 0.61270214 1.9795443 -198.03466 0 872900 -198.03467 -198.03467 0.12049415 -0.092660099 0.24863298 0.20550957 -198.03467 0 873000 -198.03467 -198.03467 0.031624441 0.025175678 0.045046981 0.024650664 -198.03467 0 873100 -198.03467 -198.03467 0.0074178583 -0.021125076 0.0014751262 0.041903525 -198.03467 0 873200 -198.03467 -198.03467 0.013100881 0.012830665 0.014477397 0.011994582 -198.03467 0 873300 -198.03467 -198.03467 -0.0054093609 -0.0051142816 -0.0053241679 -0.0057896331 -198.03467 0 873400 -198.03467 -198.03467 -2.8940438e-05 -2.6770394e-05 -2.9086668e-05 -3.0964251e-05 -198.03467 0 873500 -198.03467 -198.03467 -8.7633321e-08 4.7454024e-07 4.7714866e-07 -1.2145889e-06 -198.03467 0 873600 -198.03467 -198.03467 5.148447e-09 8.6717447e-09 9.7005402e-10 5.8035421e-09 -198.03467 0 Loop time of 18.7336 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031565053 -198.034674428 -198.034674428 Force two-norm initial, final = 0.635544 3.424e-11 Force max component initial, final = 0.605299 2.7833e-11 Final line search alpha, max atom move = 1 2.7833e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 83.98 Neigh | 1.5188 | 1.5188 | 1.5188 | 0.0 | 8.11 Comm | 0.47249 | 0.47249 | 0.47249 | 0.0 | 2.52 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0023878 | 0.0023878 | 0.0023878 | 0.0 | 0.01 Other | | 1.007 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 328 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873600 -198.10578 -198.10578 -37.739929 23.504678 33.787143 -170.51161 -198.10578 0 873700 -198.10826 -198.10826 6.5600479 3.8651657 4.3565238 11.458454 -198.10826 0 873800 -198.10837 -198.10837 0.66293399 1.9878977 2.2668467 -2.2659424 -198.10837 0 873900 -198.10841 -198.10841 -1.1020786 -0.87437804 -0.87514548 -1.5567124 -198.10841 0 874000 -198.10842 -198.10842 -0.088740295 -0.98968319 -0.92605502 1.6495173 -198.10842 0 874100 -198.10842 -198.10842 0.13276787 0.33572583 0.18555797 -0.1229802 -198.10842 0 874200 -198.10842 -198.10842 0.00091655046 -0.0020159958 -0.0059104678 0.010676115 -198.10842 0 874300 -198.10842 -198.10842 -0.059710595 -0.047007617 -0.052676047 -0.079448122 -198.10842 0 874400 -198.10842 -198.10842 -5.3112485e-05 -0.00012197933 -4.1134731e-05 3.7766006e-06 -198.10842 0 874495 -198.10842 -198.10842 3.9657539e-05 0.00012366176 0.00026812334 -0.00027281248 -198.10842 0 Loop time of 17.0705 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 = -198.105777372 -198.108422372 -198.108422372 Force two-norm initial, final = 0.573808 1.29369e-06 Force max component initial, final = 0.547393 8.76014e-07 Final line search alpha, max atom move = 1 8.76014e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 79.30 Neigh | 2.3713 | 2.3713 | 2.3713 | 0.0 | 13.89 Comm | 0.27539 | 0.27539 | 0.27539 | 0.0 | 1.61 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.25 Other | | 0.8436 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 458 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874495 -198.16991 -198.16991 -36.356201 -1.1496077 38.790826 -146.70982 -198.16991 0 874500 -198.17115 -198.17115 -6.8741475 -8.3872525 1.3045179 -13.539708 -198.17115 0 874600 -198.1718 -198.1718 -11.849295 -10.976275 -7.010495 -17.561116 -198.1718 0 874700 -198.17188 -198.17188 3.5221389 2.1928384 2.5409245 5.8326537 -198.17188 0 874800 -198.17191 -198.17191 -0.57430849 -0.42849188 -0.43849977 -0.85593382 -198.17191 0 874900 -198.17191 -198.17191 -0.053902879 -0.016894802 -0.39144428 0.24663045 -198.17191 0 875000 -198.17191 -198.17191 0.067934992 -0.018166824 0.18424882 0.037722979 -198.17191 0 875100 -198.17191 -198.17191 -0.014865023 0.00051445013 -0.0042246236 -0.040884896 -198.17191 0 875200 -198.17191 -198.17191 -0.0039697576 -0.0047642808 -0.0056880877 -0.0014569044 -198.17191 0 875300 -198.17191 -198.17191 -2.7499579e-06 4.7442395e-06 1.705895e-05 -3.0053064e-05 -198.17191 0 875397 -198.17191 -198.17191 2.3487276e-07 -1.5679156e-06 -1.1778552e-06 3.4503891e-06 -198.17191 0 Loop time of 17.8087 on 1 procs for 902 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 = -198.169910502 -198.171912496 -198.171912496 Force two-norm initial, final = 0.496309 1.39561e-08 Force max component initial, final = 0.47086 1.1076e-08 Final line search alpha, max atom move = 1 1.1076e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.451 | 14.451 | 14.451 | 0.0 | 81.15 Neigh | 2.0546 | 2.0546 | 2.0546 | 0.0 | 11.54 Comm | 0.43759 | 0.43759 | 0.43759 | 0.0 | 2.46 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0023959 | 0.0023959 | 0.0023959 | 0.0 | 0.01 Other | | 0.8628 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23390 ave 23390 max 23390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23390 Ave neighs/atom = 201.638 Neighbor list builds = 390 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875397 -198.22039 -198.22039 -24.541145 -16.996708 52.116151 -108.74288 -198.22039 0 875400 -198.22053 -198.22053 -3.2342684 63.683057 -34.14055 -39.245311 -198.22053 0 875500 -198.22153 -198.22153 -0.798804 4.064838 0.59298993 -7.0542399 -198.22153 0 875600 -198.22156 -198.22156 -0.26557096 0.22666422 -0.56420342 -0.45917368 -198.22156 0 875700 -198.22157 -198.22157 0.21294253 0.76017099 -0.06686566 -0.054477734 -198.22157 0 875800 -198.22157 -198.22157 0.0051447057 0.0021412069 -0.012216296 0.025509206 -198.22157 0 875900 -198.22157 -198.22157 0.00072166707 0.00028349882 0.0026247739 -0.00074327152 -198.22157 0 876000 -198.22157 -198.22157 1.7970641e-05 5.8954868e-05 2.2573642e-08 -5.0655189e-06 -198.22157 0 876100 -198.22157 -198.22157 5.7285963e-06 2.5904412e-07 -4.3868031e-06 2.1313548e-05 -198.22157 0 876121 -198.22157 -198.22157 4.4043874e-06 4.3016987e-07 6.1934776e-07 1.2163645e-05 -198.22157 0 Loop time of 13.5357 on 1 procs for 724 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 = -198.220387574 -198.221567127 -198.221567127 Force two-norm initial, final = 0.397665 3.92734e-08 Force max component initial, final = 0.348924 3.90362e-08 Final line search alpha, max atom move = 1 3.90362e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.651 | 11.651 | 11.651 | 0.0 | 86.07 Neigh | 0.98899 | 0.98899 | 0.98899 | 0.0 | 7.31 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 1.73 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.01 Other | | 0.6607 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23287 ave 23287 max 23287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23287 Ave neighs/atom = 200.75 Neighbor list builds = 173 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876121 -198.25409 -198.25409 -14.374101 -33.50124 62.055027 -71.67609 -198.25409 0 876200 -198.2546 -198.2546 -4.6826223 -3.3938592 -6.9339161 -3.7200915 -198.2546 0 876300 -198.25463 -198.25463 0.11838137 -1.371083 -1.1915505 2.9177776 -198.25463 0 876400 -198.25464 -198.25464 0.22758224 0.31754651 0.164759 0.20044119 -198.25464 0 876500 -198.25464 -198.25464 0.15143549 0.18986525 0.24484905 0.019592184 -198.25464 0 876600 -198.25464 -198.25464 0.0067043822 0.0016802592 0.0082635062 0.010169381 -198.25464 0 876700 -198.25464 -198.25464 0.0020607985 0.0017893094 0.0070248211 -0.0026317349 -198.25464 0 876800 -198.25464 -198.25464 0.0065774243 0.010210557 -0.0040368219 0.013558538 -198.25464 0 876900 -198.25464 -198.25464 0.00021461768 0.00014687675 0.00011401829 0.000382958 -198.25464 0 876902 -198.25464 -198.25464 0.00070663935 0.0020829894 0.00015304647 -0.00011611784 -198.25464 0 Loop time of 14.41 on 1 procs for 781 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 = -198.254089807 -198.25463957 -198.25463957 Force two-norm initial, final = 0.326331 6.71987e-06 Force max component initial, final = 0.229951 6.68294e-06 Final line search alpha, max atom move = 1 6.68294e-06 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 85.42 Neigh | 0.98125 | 0.98125 | 0.98125 | 0.0 | 6.81 Comm | 0.31837 | 0.31837 | 0.31837 | 0.0 | 2.21 Output | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.14 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.15 Other | | 0.7584 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23315 ave 23315 max 23315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23315 Ave neighs/atom = 200.991 Neighbor list builds = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876902 -198.27043 -198.27043 -6.9492141 -53.567538 67.305697 -34.585801 -198.27043 0 877000 -198.27061 -198.27061 0.34910298 0.28846158 0.94076311 -0.18191577 -198.27061 0 877100 -198.27061 -198.27061 -0.37880899 -0.6904547 -0.12333384 -0.32263843 -198.27061 0 877200 -198.27061 -198.27061 -0.052258306 0.014725068 0.0080923849 -0.17959237 -198.27061 0 877300 -198.27061 -198.27061 0.0084404228 -0.0058325927 0.025929541 0.0052243204 -198.27061 0 877400 -198.27061 -198.27061 0.00029606962 0.0021436233 -0.0015038078 0.0002483934 -198.27061 0 877500 -198.27061 -198.27061 4.0316229e-05 3.6432139e-05 4.5403146e-05 3.9113402e-05 -198.27061 0 877600 -198.27061 -198.27061 2.760192e-06 7.0792827e-06 -3.8255158e-06 5.0268093e-06 -198.27061 0 877626 -198.27061 -198.27061 -3.4421201e-07 -4.9925096e-07 -2.086722e-07 -3.2471286e-07 -198.27061 0 Loop time of 12.7798 on 1 procs for 724 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.270430415 -198.270612385 -198.270612385 Force two-norm initial, final = 0.298437 3.10941e-08 Force max component initial, final = 0.215911 6.97434e-09 Final line search alpha, max atom move = 0.5 3.48717e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 90.03 Neigh | 0.40476 | 0.40476 | 0.40476 | 0.0 | 3.17 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 1.53 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.01 Other | | 0.6716 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23124 ave 23124 max 23124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23124 Ave neighs/atom = 199.345 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 : 877626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877626 -198.27069 -198.27069 0.024430611 -69.566614 69.997939 -0.35803351 -198.27069 0 877700 -198.27077 -198.27077 0.07826637 -0.15051665 -0.27025236 0.65556811 -198.27077 0 877800 -198.27077 -198.27077 0.27279449 0.42782294 0.35074748 0.039813064 -198.27077 0 877900 -198.27077 -198.27077 0.028628743 0.041193111 -0.0662579 0.11095102 -198.27077 0 878000 -198.27077 -198.27077 0.047514061 0.044825927 0.19027116 -0.092554899 -198.27077 0 878100 -198.27077 -198.27077 0.017927239 0.0040355836 0.018418147 0.031327987 -198.27077 0 878200 -198.27077 -198.27077 0.0081603311 0.015342305 0.0019570772 0.0071816109 -198.27077 0 878300 -198.27077 -198.27077 0.0004404113 0.000445957 0.0013056884 -0.0004304115 -198.27077 0 878400 -198.27077 -198.27077 -9.3474511e-08 -1.8750091e-08 -8.724772e-08 -1.7442572e-07 -198.27077 0 878500 -198.27077 -198.27077 4.7983179e-10 9.129331e-10 2.417245e-10 2.8483778e-10 -198.27077 0 878599 -198.27077 -198.27077 -2.087864e-10 -1.1755569e-10 -1.2114833e-10 -3.8765518e-10 -198.27077 0 Loop time of 16.8845 on 1 procs for 973 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 = -198.270692771 -198.270772804 -198.270772804 Force two-norm initial, final = 0.31663 1.90591e-12 Force max component initial, final = 0.224537 1.24351e-12 Final line search alpha, max atom move = 1 1.24351e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.605 | 15.605 | 15.605 | 0.0 | 92.42 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.01 Comm | 0.34535 | 0.34535 | 0.34535 | 0.0 | 2.05 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 0.01 Other | | 0.9299 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 878599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878599 -198.25816 -198.25816 -0.47537969 -92.436097 69.719946 21.290011 -198.25816 0 878600 -198.25826 -198.25826 0.65791435 8.7609108 1.4177742 -8.204942 -198.25826 0 878700 -198.25831 -198.25831 -0.82396095 -0.64797948 -0.734807 -1.0890964 -198.25831 0 878800 -198.25832 -198.25832 -0.028087037 -0.17666706 0.077772241 0.01463371 -198.25832 0 878900 -198.25832 -198.25832 -0.10284147 0.044748842 -0.03906228 -0.31421098 -198.25832 0 878987 -198.25832 -198.25832 -0.011806191 -0.012003551 -0.013905248 -0.0095097733 -198.25832 0 Loop time of 6.82044 on 1 procs for 388 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 = -198.258160943 -198.258316512 -198.258316512 Force two-norm initial, final = 0.378061 8.15088e-05 Force max component initial, final = 0.296514 4.45899e-05 Final line search alpha, max atom move = 1 4.45899e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2875 | 6.2875 | 6.2875 | 0.0 | 92.19 Neigh | 0.048941 | 0.048941 | 0.048941 | 0.0 | 0.72 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 2.05 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.01 Other | | 0.3432 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 878987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878987 -198.23704 -198.23704 9.2433132 -93.841865 74.702772 46.869033 -198.23704 0 879000 -198.23731 -198.23731 -1.2513233 -0.50640559 -1.5243301 -1.7232341 -198.23731 0 879100 -198.23736 -198.23736 0.50796481 2.035971 1.3656373 -1.8777139 -198.23736 0 879200 -198.23736 -198.23736 0.058709758 0.20047635 0.13669951 -0.16104659 -198.23736 0 879300 -198.23736 -198.23736 0.069085226 0.091352528 0.11431847 0.0015846829 -198.23736 0 879400 -198.23736 -198.23736 -0.00048365264 0.00064600258 0.0012011704 -0.0032981309 -198.23736 0 879500 -198.23736 -198.23736 -0.00080321236 -0.0014074438 -0.00056424966 -0.00043794363 -198.23736 0 879600 -198.23736 -198.23736 -0.00050839091 -0.00073316899 -0.0003269401 -0.00046506365 -198.23736 0 879639 -198.23736 -198.23736 1.2325295e-06 -9.2603178e-06 7.6518456e-06 5.3060607e-06 -198.23736 0 Loop time of 11.7289 on 1 procs for 652 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 = -198.237035031 -198.237362621 -198.237362621 Force two-norm initial, final = 0.414377 9.92879e-08 Force max component initial, final = 0.301023 2.9719e-08 Final line search alpha, max atom move = 1 2.9719e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.392 | 10.392 | 10.392 | 0.0 | 88.60 Neigh | 0.29359 | 0.29359 | 0.29359 | 0.0 | 2.50 Comm | 0.20113 | 0.20113 | 0.20113 | 0.0 | 1.71 Output | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.18 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 0.8196 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 879639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879639 -198.21116 -198.21116 17.526081 -79.842992 68.424931 63.996303 -198.21116 0 879700 -198.21155 -198.21155 -1.5292673 -4.2546915 -1.1343359 0.80122551 -198.21155 0 879800 -198.21158 -198.21158 -1.8234123 -1.1442696 -0.59229696 -3.7336704 -198.21158 0 879900 -198.21159 -198.21159 0.59758447 0.91681653 0.71365381 0.16228308 -198.21159 0 880000 -198.21159 -198.21159 -0.023012034 -0.012084523 -0.041200049 -0.015751531 -198.21159 0 880100 -198.21159 -198.21159 -0.10949403 -0.3791316 -0.0082695494 0.058919066 -198.21159 0 880200 -198.21159 -198.21159 -0.0078033068 -0.022940055 0.0047289705 -0.0051988365 -198.21159 0 880300 -198.21159 -198.21159 -0.028392514 -0.029893547 -0.011850884 -0.04343311 -198.21159 0 880400 -198.21159 -198.21159 -6.2713136e-05 -9.5433061e-05 2.1198822e-05 -0.00011390517 -198.21159 0 880500 -198.21159 -198.21159 -4.6511706e-06 -3.8116249e-06 -4.7874685e-06 -5.3544183e-06 -198.21159 0 880600 -198.21159 -198.21159 -6.8896161e-07 -5.2859573e-07 -8.1765649e-07 -7.2063261e-07 -198.21159 0 880661 -198.21159 -198.21159 2.8265023e-07 5.5018939e-07 3.1794185e-08 2.6596712e-07 -198.21159 0 Loop time of 19.2586 on 1 procs for 1022 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 = -198.211158476 -198.211590391 -198.211590391 Force two-norm initial, final = 0.396968 1.98317e-09 Force max component initial, final = 0.256132 1.7658e-09 Final line search alpha, max atom move = 1 1.7658e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.379 | 16.379 | 16.379 | 0.0 | 85.05 Neigh | 1.5532 | 1.5532 | 1.5532 | 0.0 | 8.06 Comm | 0.43132 | 0.43132 | 0.43132 | 0.0 | 2.24 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.01 Other | | 0.8919 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23078 ave 23078 max 23078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23078 Ave neighs/atom = 198.948 Neighbor list builds = 280 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880661 -198.18379 -198.18379 15.527611 -68.097247 52.985527 61.694554 -198.18379 0 880700 -198.18415 -198.18415 0.20746895 1.3120363 2.2499231 -2.9395526 -198.18415 0 880800 -198.18418 -198.18418 -2.8982351 -4.5166351 -3.4501547 -0.72791553 -198.18418 0 880900 -198.18419 -198.18419 0.066776271 0.060887201 0.068271113 0.071170499 -198.18419 0 881000 -198.18419 -198.18419 -0.0014141053 0.048939944 0.011454409 -0.064636669 -198.18419 0 881100 -198.18419 -198.18419 7.0812219e-05 0.0010159986 -0.0018330449 0.001029483 -198.18419 0 881200 -198.18419 -198.18419 3.8991551e-07 3.3339272e-06 -1.0290003e-06 -1.1351804e-06 -198.18419 0 881300 -198.18419 -198.18419 -7.3013748e-10 -5.7593152e-09 -1.0521777e-08 1.409068e-08 -198.18419 0 881400 -198.18419 -198.18419 9.902356e-12 -8.5815675e-10 7.4130594e-10 1.4655788e-10 -198.18419 0 881407 -198.18419 -198.18419 -1.5113375e-09 -1.8937969e-09 -6.7223582e-10 -1.9679799e-09 -198.18419 0 Loop time of 13.4333 on 1 procs for 746 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 = -198.183786835 -198.184186526 -198.184186526 Force two-norm initial, final = 0.342843 1.24309e-11 Force max component initial, final = 0.218475 6.31333e-12 Final line search alpha, max atom move = 1 6.31333e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.006 | 12.006 | 12.006 | 0.0 | 89.38 Neigh | 0.41731 | 0.41731 | 0.41731 | 0.0 | 3.11 Comm | 0.33847 | 0.33847 | 0.33847 | 0.0 | 2.52 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.17 Other | | 0.6486 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 881407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881407 -198.15865 -198.15865 20.658895 -45.349319 43.81985 63.506153 -198.15865 0 881500 -198.15901 -198.15901 -0.8194209 -0.63478548 -1.3774893 -0.44598795 -198.15901 0 881600 -198.15901 -198.15901 0.3349553 0.33098515 0.37033939 0.30354137 -198.15901 0 881700 -198.15901 -198.15901 -0.00093997638 -0.046000321 -0.01561116 0.058791552 -198.15901 0 881800 -198.15901 -198.15901 0.00026834722 3.9184458e-05 0.0022147315 -0.0014488743 -198.15901 0 881900 -198.15901 -198.15901 3.9402704e-06 1.2272292e-05 -1.652239e-06 1.2007583e-06 -198.15901 0 882000 -198.15901 -198.15901 5.0486895e-08 4.4355506e-08 6.6225889e-08 4.087929e-08 -198.15901 0 882100 -198.15901 -198.15901 -1.0230229e-08 -4.233104e-09 1.4952731e-08 -4.1410315e-08 -198.15901 0 882200 -198.15901 -198.15901 -3.9359318e-09 -6.3944219e-09 -8.0018772e-09 2.5885036e-09 -198.15901 0 882300 -198.15901 -198.15901 9.459704e-11 1.2907218e-09 1.5940204e-10 -1.1663328e-09 -198.15901 0 882358 -198.15901 -198.15901 5.1529018e-11 4.6866095e-11 1.3685118e-10 -2.9130225e-11 -198.15901 0 Loop time of 16.9977 on 1 procs for 951 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 = -198.158651535 -198.159010269 -198.159010269 Force two-norm initial, final = 0.289833 8.08607e-13 Force max component initial, final = 0.203765 4.3909e-13 Final line search alpha, max atom move = 1 4.3909e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.517 | 15.517 | 15.517 | 0.0 | 91.29 Neigh | 0.31024 | 0.31024 | 0.31024 | 0.0 | 1.83 Comm | 0.23466 | 0.23466 | 0.23466 | 0.0 | 1.38 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.002584 | 0.002584 | 0.002584 | 0.0 | 0.02 Other | | 0.9327 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 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 : 882358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882358 -198.13886 -198.13886 21.177479 -27.529585 32.885695 58.176326 -198.13886 0 882400 -198.1391 -198.1391 -1.0948802 -1.6084394 -2.0967546 0.42055343 -198.1391 0 882500 -198.13912 -198.13912 1.073714 1.651443 1.383396 0.1863031 -198.13912 0 882600 -198.13912 -198.13912 -0.32243777 -0.82107108 -0.77783907 0.63159684 -198.13912 0 882700 -198.13912 -198.13912 0.0012670048 -0.08427576 -0.29470811 0.38278489 -198.13912 0 882800 -198.13912 -198.13912 -0.0081858351 -0.0093126863 -0.012426641 -0.0028181775 -198.13912 0 882900 -198.13912 -198.13912 0.0014341375 0.00076634241 0.0019468372 0.001589233 -198.13912 0 883000 -198.13912 -198.13912 0.00012638598 0.00030089704 0.00017793323 -9.9672324e-05 -198.13912 0 883100 -198.13912 -198.13912 1.7618109e-08 3.3212631e-07 3.929168e-07 -6.7218878e-07 -198.13912 0 883200 -198.13912 -198.13912 -3.3698086e-08 -2.3374105e-07 -1.5591632e-07 2.8856311e-07 -198.13912 0 883279 -198.13912 -198.13912 -1.9226637e-08 -2.6925054e-08 7.9452546e-09 -3.870011e-08 -198.13912 0 Loop time of 16.6634 on 1 procs for 921 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138861188 -198.139122053 -198.139122053 Force two-norm initial, final = 0.234185 1.90598e-10 Force max component initial, final = 0.186688 1.24186e-10 Final line search alpha, max atom move = 1 1.24186e-10 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.849 | 14.849 | 14.849 | 0.0 | 89.11 Neigh | 0.62463 | 0.62463 | 0.62463 | 0.0 | 3.75 Comm | 0.23608 | 0.23608 | 0.23608 | 0.0 | 1.42 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.01 Other | | 0.9509 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883279 -198.127 -198.127 5.0889306 -33.178917 18.287127 30.158581 -198.127 0 883300 -198.12708 -198.12708 1.0554953 2.2036736 0.94346989 0.019342463 -198.12708 0 883400 -198.1271 -198.1271 -0.84253483 -1.4635224 -2.3257881 1.261706 -198.1271 0 883500 -198.1271 -198.1271 -0.015636066 0.14010543 0.14963557 -0.3366492 -198.1271 0 883600 -198.1271 -198.1271 -0.045415288 -0.029768227 -0.001612134 -0.1048655 -198.1271 0 883700 -198.1271 -198.1271 0.00072017379 -0.00076265379 0.002198123 0.00072505217 -198.1271 0 883800 -198.1271 -198.1271 3.0127515e-06 -6.0062901e-08 -1.2935397e-06 1.0391857e-05 -198.1271 0 883823 -198.1271 -198.1271 -1.4928704e-07 6.3068506e-07 -4.6864507e-08 -1.0316817e-06 -198.1271 0 Loop time of 9.8425 on 1 procs for 544 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12699923 -198.127101301 -198.127101301 Force two-norm initial, final = 0.156745 1.9023e-08 Force max component initial, final = 0.106485 4.64419e-09 Final line search alpha, max atom move = 1 4.64419e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6898 | 8.6898 | 8.6898 | 0.0 | 88.29 Neigh | 0.29005 | 0.29005 | 0.29005 | 0.0 | 2.95 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 1.56 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.7078 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 883823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883823 -198.12248 -198.12248 -4.1698762 -24.377289 4.9639045 6.9037557 -198.12248 0 883900 -198.1225 -198.1225 0.0027284634 0.0057530463 -0.0022741626 0.0047065066 -198.1225 0 884000 -198.1225 -198.1225 -0.0021942173 -0.0025049294 -0.0022087579 -0.0018689646 -198.1225 0 884100 -198.1225 -198.1225 0.00051146474 0.00042351066 0.00045633689 0.00065454667 -198.1225 0 884200 -198.1225 -198.1225 -2.2796127e-06 2.8582761e-05 2.4196448e-05 -5.9618047e-05 -198.1225 0 884287 -198.1225 -198.1225 2.4576503e-09 3.2843851e-09 3.3269997e-09 7.6156621e-10 -198.1225 0 Loop time of 8.17038 on 1 procs for 464 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 = -198.122484324 -198.122495477 -198.122495477 Force two-norm initial, final = 0.0831818 2.11257e-11 Force max component initial, final = 0.0782396 1.06775e-11 Final line search alpha, max atom move = 1 1.06775e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5601 | 7.5601 | 7.5601 | 0.0 | 92.53 Neigh | 0.026862 | 0.026862 | 0.026862 | 0.0 | 0.33 Comm | 0.15943 | 0.15943 | 0.15943 | 0.0 | 1.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.01 Other | | 0.4227 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 884287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884287 -198.12579 -198.12579 1.4573658 1.2297863 -6.6349479 9.777259 -198.12579 0 884300 -198.12579 -198.12579 0.83147766 1.2349198 1.0964874 0.16302577 -198.12579 0 884400 -198.1258 -198.1258 -0.14494553 -0.10954703 -0.13065348 -0.19463608 -198.1258 0 884500 -198.1258 -198.1258 -0.010606207 0.0039765975 -0.027814614 -0.0079806034 -198.1258 0 884600 -198.1258 -198.1258 1.8673035e-05 0.00018640102 -7.2532268e-05 -5.7849644e-05 -198.1258 0 884700 -198.1258 -198.1258 -1.2336068e-06 -1.5864803e-06 -1.7207251e-06 -3.936149e-07 -198.1258 0 884800 -198.1258 -198.1258 -7.7822957e-09 1.1951519e-08 -4.5085924e-08 9.7875181e-09 -198.1258 0 Loop time of 9.03481 on 1 procs for 513 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 = -198.125788072 -198.125796122 -198.125796122 Force two-norm initial, final = 0.0385303 2.08751e-10 Force max component initial, final = 0.0313796 1.44707e-10 Final line search alpha, max atom move = 1 1.44707e-10 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2003 | 8.2003 | 8.2003 | 0.0 | 90.76 Neigh | 0.063528 | 0.063528 | 0.063528 | 0.0 | 0.70 Comm | 0.22246 | 0.22246 | 0.22246 | 0.0 | 2.46 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.02 Other | | 0.5467 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 884800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884800 -198.13662 -198.13662 -10.837697 15.918403 -19.61116 -28.820334 -198.13662 0 884900 -198.1367 -198.1367 0.33946582 0.44996202 0.40405749 0.16437794 -198.1367 0 885000 -198.1367 -198.1367 0.015451939 0.027640595 -0.087328063 0.10604328 -198.1367 0 885100 -198.1367 -198.1367 0.034283556 0.10153785 -0.018673245 0.019986063 -198.1367 0 885200 -198.1367 -198.1367 0.002641007 0.00088308448 0.0025635894 0.004476347 -198.1367 0 885300 -198.1367 -198.1367 0.00030816125 0.00087872839 -0.0021947133 0.0022404687 -198.1367 0 885400 -198.1367 -198.1367 2.4944749e-05 -0.00026801529 0.00026962682 7.3222716e-05 -198.1367 0 885500 -198.1367 -198.1367 6.4025605e-07 -1.1074255e-06 -2.527712e-06 5.5559056e-06 -198.1367 0 885600 -198.1367 -198.1367 5.2201202e-08 6.6287398e-08 -4.2741377e-09 9.4590347e-08 -198.1367 0 885700 -198.1367 -198.1367 -1.2815635e-08 -1.8254149e-08 -1.1859823e-08 -8.3329331e-09 -198.1367 0 885735 -198.1367 -198.1367 1.1663911e-09 3.6964341e-09 -2.146612e-10 1.7400309e-11 -198.1367 0 Loop time of 15.6456 on 1 procs for 935 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136623083 -198.136696571 -198.136696571 Force two-norm initial, final = 0.124244 1.26524e-11 Force max component initial, final = 0.0924982 1.1862e-11 Final line search alpha, max atom move = 1 1.1862e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 90.74 Neigh | 0.2224 | 0.2224 | 0.2224 | 0.0 | 1.42 Comm | 0.35583 | 0.35583 | 0.35583 | 0.0 | 2.27 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.13 Modify | 0.022529 | 0.022529 | 0.022529 | 0.0 | 0.14 Other | | 0.8272 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 885735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885735 -198.15523 -198.15523 0.52827571 48.642934 -28.72632 -18.331788 -198.15523 0 885800 -198.15537 -198.15537 -0.1375007 -1.4992262 0.84829049 0.23843364 -198.15537 0 885900 -198.15537 -198.15537 -0.1753061 0.31904104 -0.29176849 -0.55319084 -198.15537 0 886000 -198.15537 -198.15537 0.56273889 0.21227602 0.68498822 0.79095244 -198.15537 0 886100 -198.15537 -198.15537 0.021361948 0.070521452 -0.044558492 0.038122885 -198.15537 0 886200 -198.15537 -198.15537 3.6102464e-05 -0.00029175256 -0.00017888052 0.00057894048 -198.15537 0 886300 -198.15537 -198.15537 2.4935228e-05 2.0348742e-05 2.8804489e-05 2.5652451e-05 -198.15537 0 886400 -198.15537 -198.15537 1.9529692e-08 -2.2783737e-07 3.0388601e-07 -1.7459557e-08 -198.15537 0 886500 -198.15537 -198.15537 -3.2177541e-08 1.9073829e-07 -1.9372095e-07 -9.3549958e-08 -198.15537 0 886552 -198.15537 -198.15537 -5.745222e-09 -4.8463175e-09 -5.1941235e-09 -7.195225e-09 -198.15537 0 Loop time of 13.5275 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155234584 -198.155374713 -198.155374713 Force two-norm initial, final = 0.192346 5.61976e-11 Force max component initial, final = 0.156108 2.30926e-11 Final line search alpha, max atom move = 1 2.30926e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 90.60 Neigh | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.81 Comm | 0.18192 | 0.18192 | 0.18192 | 0.0 | 1.34 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.01 Other | | 0.9785 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 886552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886552 -198.17947 -198.17947 -11.117622 52.072121 -40.244819 -45.180169 -198.17947 0 886600 -198.17973 -198.17973 2.6423664 0.97047957 3.9849231 2.9716966 -198.17973 0 886700 -198.17974 -198.17974 -0.22053218 -1.1086245 0.38726193 0.059766049 -198.17974 0 886800 -198.17974 -198.17974 -0.23010963 -0.35665108 0.16601866 -0.49969647 -198.17974 0 886900 -198.17974 -198.17974 0.13484498 0.11016398 -0.072933029 0.36730398 -198.17974 0 887000 -198.17974 -198.17974 -0.08605676 -0.14276675 -0.1389359 0.023532364 -198.17974 0 887100 -198.17974 -198.17974 -0.10056007 -0.16952688 -0.15760101 0.025447673 -198.17974 0 887200 -198.17974 -198.17974 -0.093221571 -0.1555606 -0.15114958 0.027045462 -198.17974 0 887284 -198.17974 -198.17974 -0.004088284 0.0045184969 -0.0091103413 -0.0076730075 -198.17974 0 Loop time of 12.4935 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.179469946 -198.179743305 -198.179743305 Force two-norm initial, final = 0.258634 6.57995e-05 Force max component initial, final = 0.167113 2.92394e-05 Final line search alpha, max atom move = 0.5 1.46197e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 87.83 Neigh | 0.44739 | 0.44739 | 0.44739 | 0.0 | 3.58 Comm | 0.29914 | 0.29914 | 0.29914 | 0.0 | 2.39 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.01 Other | | 0.7712 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 887284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887284 -198.20734 -198.20734 -15.864388 62.143027 -49.723573 -60.01262 -198.20734 0 887300 -198.20764 -198.20764 -4.4920695 0.53627451 -5.8202668 -8.1922163 -198.20764 0 887400 -198.20771 -198.20771 -0.67193222 -2.2701919 -0.97070067 1.2250959 -198.20771 0 887500 -198.20771 -198.20771 -0.041527001 -0.0163528 0.052784756 -0.16101296 -198.20771 0 887600 -198.20771 -198.20771 -0.12319875 -0.12151034 -0.14435398 -0.10373194 -198.20771 0 887683 -198.20771 -198.20771 0.0024728412 0.00077291177 -0.00028979354 0.0069354054 -198.20771 0 Loop time of 7.19033 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207336336 -198.207714405 -198.207714405 Force two-norm initial, final = 0.32234 2.45226e-05 Force max component initial, final = 0.199415 2.22571e-05 Final line search alpha, max atom move = 1 2.22571e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0884 | 6.0884 | 6.0884 | 0.0 | 84.67 Neigh | 0.52864 | 0.52864 | 0.52864 | 0.0 | 7.35 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 2.03 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.4259 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887683 -198.23474 -198.23474 -12.334405 78.753266 -57.402525 -58.353956 -198.23474 0 887700 -198.23508 -198.23508 4.8958917 5.697614 3.7880871 5.201974 -198.23508 0 887800 -198.23513 -198.23513 -3.3290523 -2.069744 -3.7387647 -4.1786482 -198.23513 0 887900 -198.23513 -198.23513 -0.17390575 -0.14658017 -0.11336729 -0.26176979 -198.23513 0 888000 -198.23513 -198.23513 0.1930084 0.096756544 0.082948721 0.39931994 -198.23513 0 888100 -198.23513 -198.23513 0.016642976 -0.01366485 4.5881965e-05 0.063547896 -198.23513 0 888200 -198.23513 -198.23513 0.0003358397 -0.0050308102 0.0073790344 -0.0013407051 -198.23513 0 888300 -198.23513 -198.23513 0.0001689083 0.00012341714 0.00017282896 0.0002104788 -198.23513 0 888361 -198.23513 -198.23513 -2.2939498e-05 -1.7261285e-05 8.3030707e-06 -5.9860278e-05 -198.23513 0 Loop time of 11.5513 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.234740276 -198.235131295 -198.235131295 Force two-norm initial, final = 0.366566 2.02619e-07 Force max component initial, final = 0.252692 1.92089e-07 Final line search alpha, max atom move = 1 1.92089e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 89.03 Neigh | 0.44258 | 0.44258 | 0.44258 | 0.0 | 3.83 Comm | 0.17043 | 0.17043 | 0.17043 | 0.0 | 1.48 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.01 Other | | 0.6525 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 888361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888361 -198.25795 -198.25795 -10.206488 82.953656 -63.974254 -49.598867 -198.25795 0 888400 -198.25825 -198.25825 1.5069576 1.6119451 0.21892258 2.6900052 -198.25825 0 888500 -198.25827 -198.25827 -0.26457572 0.16958071 -1.0431843 0.079876404 -198.25827 0 888600 -198.25827 -198.25827 0.05740974 0.081041472 0.07413317 0.017054578 -198.25827 0 888700 -198.25827 -198.25827 -0.002563315 -0.023457232 0.020163821 -0.0043965339 -198.25827 0 888800 -198.25827 -198.25827 -3.7454663e-05 8.7545722e-06 1.3314489e-05 -0.00013443305 -198.25827 0 888900 -198.25827 -198.25827 -4.8124324e-07 -1.6940459e-06 -5.7072536e-06 5.9575698e-06 -198.25827 0 889000 -198.25827 -198.25827 -1.7556184e-08 3.4448694e-07 2.3298689e-07 -6.3014238e-07 -198.25827 0 889100 -198.25827 -198.25827 -4.496846e-10 4.2556611e-09 8.9472089e-10 -6.4994357e-09 -198.25827 0 889171 -198.25827 -198.25827 7.9960246e-09 3.5187175e-09 2.196981e-08 -1.5004537e-09 -198.25827 0 Loop time of 13.7797 on 1 procs for 810 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 = -198.257947462 -198.258267754 -198.258267754 Force two-norm initial, final = 0.373399 7.99801e-11 Force max component initial, final = 0.266149 7.05039e-11 Final line search alpha, max atom move = 1 7.05039e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 90.57 Neigh | 0.3257 | 0.3257 | 0.3257 | 0.0 | 2.36 Comm | 0.28148 | 0.28148 | 0.28148 | 0.0 | 2.04 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.01 Other | | 0.6898 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 889171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889171 -198.27305 -198.27305 -6.4664823 81.386583 -68.351837 -32.434193 -198.27305 0 889200 -198.27323 -198.27323 0.95168086 -0.17797087 2.4403841 0.59262939 -198.27323 0 889300 -198.27324 -198.27324 0.39444048 0.12223905 0.29483109 0.7662513 -198.27324 0 889400 -198.27324 -198.27324 -0.098349969 -0.25853597 -0.23950854 0.2029946 -198.27324 0 889500 -198.27324 -198.27324 -0.0076724095 -0.11241212 -0.11879573 0.20819062 -198.27324 0 889600 -198.27324 -198.27324 0.10410021 0.10499583 0.14762922 0.059675589 -198.27324 0 889700 -198.27324 -198.27324 0.00042730793 0.0043156375 -0.0030211 -1.2613759e-05 -198.27324 0 889730 -198.27324 -198.27324 -0.0048625645 -0.0035226463 0.0052459342 -0.016310981 -198.27324 0 Loop time of 9.35403 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273050819 -198.273242739 -198.273242739 Force two-norm initial, final = 0.357212 5.64052e-05 Force max component initial, final = 0.261104 5.23321e-05 Final line search alpha, max atom move = 1 5.23321e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4585 | 8.4585 | 8.4585 | 0.0 | 90.43 Neigh | 0.21088 | 0.21088 | 0.21088 | 0.0 | 2.25 Comm | 0.16483 | 0.16483 | 0.16483 | 0.0 | 1.76 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.01 Other | | 0.5183 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889730 -198.2762 -198.2762 -1.1565929 73.661406 -70.154537 -6.9766472 -198.2762 0 889800 -198.27629 -198.27629 0.067707154 0.14709773 0.033788058 0.02223567 -198.27629 0 889900 -198.27629 -198.27629 -0.019310349 -0.12644348 0.073164576 -0.0046521462 -198.27629 0 890000 -198.27629 -198.27629 -0.018399997 -0.026157213 -0.0152676 -0.013775178 -198.27629 0 890100 -198.27629 -198.27629 -0.00065815683 -0.00098578654 -0.0011517009 0.00016301695 -198.27629 0 890200 -198.27629 -198.27629 -4.968553e-08 5.7390343e-08 -1.5708074e-07 -4.9366193e-08 -198.27629 0 890238 -198.27629 -198.27629 1.0591484e-08 7.058793e-08 -7.1940572e-08 3.3127094e-08 -198.27629 0 Loop time of 8.38485 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 = -198.276202071 -198.27629118 -198.27629118 Force two-norm initial, final = 0.32719 3.42805e-10 Force max component initial, final = 0.236311 2.30864e-10 Final line search alpha, max atom move = 1 2.30864e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.704 | 7.704 | 7.704 | 0.0 | 91.88 Neigh | 0.024386 | 0.024386 | 0.024386 | 0.0 | 0.29 Comm | 0.087366 | 0.087366 | 0.087366 | 0.0 | 1.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.02 Other | | 0.5676 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 890238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890238 -198.26423 -198.26423 5.4819133 60.00796 -69.198758 25.636538 -198.26423 0 890300 -198.26435 -198.26435 -1.7086523 -1.7063267 -1.9373839 -1.4822465 -198.26435 0 890400 -198.26436 -198.26436 0.67688456 0.55506554 1.0809415 0.39464665 -198.26436 0 890500 -198.26436 -198.26436 0.12079765 -0.14426331 0.18238265 0.32427362 -198.26436 0 890600 -198.26436 -198.26436 0.012849012 -0.029905288 0.028965269 0.039487054 -198.26436 0 890700 -198.26436 -198.26436 0.00065406934 0.0016702205 -0.0014514638 0.0017434513 -198.26436 0 890800 -198.26436 -198.26436 0.00016479069 0.00020309934 8.7038223e-05 0.0002042345 -198.26436 0 890900 -198.26436 -198.26436 4.7884351e-06 -8.9037402e-06 2.6121216e-05 -2.8521707e-06 -198.26436 0 891000 -198.26436 -198.26436 -1.4325369e-07 -2.8291298e-07 -2.1403044e-07 6.7182351e-08 -198.26436 0 891044 -198.26436 -198.26436 -1.6936659e-09 -2.1634071e-09 -1.2023781e-09 -1.7152125e-09 -198.26436 0 Loop time of 13.5321 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.264227593 -198.26436082 -198.26436082 Force two-norm initial, final = 0.305703 1.3381e-11 Force max component initial, final = 0.221993 6.93867e-12 Final line search alpha, max atom move = 1 6.93867e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.159 | 12.159 | 12.159 | 0.0 | 89.85 Neigh | 0.35795 | 0.35795 | 0.35795 | 0.0 | 2.65 Comm | 0.1956 | 0.1956 | 0.1956 | 0.0 | 1.45 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.01 Other | | 0.8177 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23318 ave 23318 max 23318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23318 Ave neighs/atom = 201.017 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 : 891044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891044 -198.23529 -198.23529 12.937343 41.422026 -65.553633 62.943636 -198.23529 0 891100 -198.23569 -198.23569 -0.24765372 0.20196951 0.58324099 -1.5281717 -198.23569 0 891200 -198.23572 -198.23572 0.050532188 0.018927623 0.051735673 0.080933269 -198.23572 0 891300 -198.23572 -198.23572 0.085914313 -0.003910172 0.12944585 0.13220726 -198.23572 0 891400 -198.23572 -198.23572 0.021945067 -0.078903337 0.016079768 0.12865877 -198.23572 0 891500 -198.23572 -198.23572 -7.5429137e-05 -0.001133495 0.0006481074 0.00025910022 -198.23572 0 891600 -198.23572 -198.23572 -5.3878736e-05 -6.1144555e-05 -5.3711464e-05 -4.678019e-05 -198.23572 0 891700 -198.23572 -198.23572 -1.0736052e-06 -1.2614856e-06 -9.5639575e-08 -1.8636905e-06 -198.23572 0 891718 -198.23572 -198.23572 -1.4667335e-07 -3.071107e-06 4.7444033e-06 -2.1133164e-06 -198.23572 0 Loop time of 11.6414 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.235293142 -198.235722693 -198.235722693 Force two-norm initial, final = 0.323358 2.15435e-08 Force max component initial, final = 0.210306 1.52262e-08 Final line search alpha, max atom move = 1 1.52262e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 87.04 Neigh | 0.4835 | 0.4835 | 0.4835 | 0.0 | 4.15 Comm | 0.33025 | 0.33025 | 0.33025 | 0.0 | 2.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 0.6927 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23338 ave 23338 max 23338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23338 Ave neighs/atom = 201.19 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 : 891718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891718 -198.18938 -198.18938 20.529571 19.700989 -59.643908 101.53163 -198.18938 0 891800 -198.19035 -198.19035 -0.86920663 -1.3859268 -0.16496925 -1.0567239 -198.19035 0 891900 -198.19038 -198.19038 0.21691812 -1.4219093 0.34862534 1.7240384 -198.19038 0 892000 -198.19038 -198.19038 -0.0057103415 -0.010684313 0.0046494084 -0.01109612 -198.19038 0 892100 -198.19038 -198.19038 0.00024372954 0.00014458351 0.00015968961 0.0004269155 -198.19038 0 892200 -198.19038 -198.19038 -0.00022801716 -0.00048758203 -0.0008595946 0.00066312515 -198.19038 0 892300 -198.19038 -198.19038 -7.2300587e-06 -0.00010002954 1.5078983e-05 6.3260386e-05 -198.19038 0 892400 -198.19038 -198.19038 3.984202e-07 -6.7531755e-08 -2.2167112e-07 1.4844635e-06 -198.19038 0 892500 -198.19038 -198.19038 2.5696569e-10 -5.7150249e-09 6.8048059e-08 -6.1562137e-08 -198.19038 0 892573 -198.19038 -198.19038 -3.1172261e-10 -5.7798e-10 3.881923e-11 -3.9600706e-10 -198.19038 0 Loop time of 14.5905 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189380486 -198.190378876 -198.190378876 Force two-norm initial, final = 0.3893 3.71039e-12 Force max component initial, final = 0.325755 1.85452e-12 Final line search alpha, max atom move = 1 1.85452e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.899 | 12.899 | 12.899 | 0.0 | 88.41 Neigh | 0.46318 | 0.46318 | 0.46318 | 0.0 | 3.17 Comm | 0.36765 | 0.36765 | 0.36765 | 0.0 | 2.52 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0019004 | 0.0019004 | 0.0019004 | 0.0 | 0.01 Other | | 0.8587 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 201 Neighbor list builds = 116 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 : 892573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892573 -198.1286 -198.1286 27.302336 5.6114853 -48.716247 125.01177 -198.1286 0 892600 -198.13022 -198.13022 5.8953712 2.8775937 8.9515164 5.8570035 -198.13022 0 892700 -198.13036 -198.13036 -1.3166247 1.3590832 -4.89966 -0.40929741 -198.13036 0 892800 -198.13037 -198.13037 0.26821576 0.18454757 0.25824906 0.36185064 -198.13037 0 892900 -198.13037 -198.13037 -0.29197667 -0.2966959 -0.25687028 -0.32236383 -198.13037 0 893000 -198.13037 -198.13037 0.29319372 0.19073151 0.32452594 0.36432371 -198.13037 0 893100 -198.13037 -198.13037 0.036493993 0.0035269329 7.2349801e-05 0.1058827 -198.13037 0 893200 -198.13037 -198.13037 -0.0050975449 -0.017331445 -0.019449891 0.021488701 -198.13037 0 893300 -198.13037 -198.13037 0.0027855932 0.002807912 0.0027091842 0.0028396834 -198.13037 0 893400 -198.13037 -198.13037 1.7862857e-08 7.5578043e-08 9.1314423e-08 -1.133039e-07 -198.13037 0 893500 -198.13037 -198.13037 1.0987103e-09 2.2239461e-09 -1.0458181e-09 2.118003e-09 -198.13037 0 893545 -198.13037 -198.13037 1.7246161e-09 8.8058519e-10 2.9395236e-09 1.3537395e-09 -198.13037 0 Loop time of 16.5149 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.128604936 -198.130374286 -198.130374286 Force two-norm initial, final = 0.440747 1.27086e-11 Force max component initial, final = 0.401139 9.43598e-12 Final line search alpha, max atom move = 1 9.43598e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 89.70 Neigh | 0.60376 | 0.60376 | 0.60376 | 0.0 | 3.66 Comm | 0.32868 | 0.32868 | 0.32868 | 0.0 | 1.99 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.02257 | 0.02257 | 0.02257 | 0.0 | 0.14 Other | | 0.7461 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893545 -198.05692 -198.05692 29.378185 -25.951973 -44.876794 158.96332 -198.05692 0 893600 -198.05916 -198.05916 15.850852 19.010956 29.26978 -0.72818053 -198.05916 0 893700 -198.0594 -198.0594 -1.8463587 -1.2791537 -1.8921833 -2.3677389 -198.0594 0 893800 -198.0594 -198.0594 0.6176874 0.8339849 -0.0096648242 1.0287421 -198.0594 0 893900 -198.0594 -198.0594 -0.13899444 -0.14942509 -0.13154331 -0.13601491 -198.0594 0 894000 -198.0594 -198.0594 -0.069566679 -0.045853548 -0.10420569 -0.058640804 -198.0594 0 894100 -198.0594 -198.0594 0.0028143346 -0.0012094091 -0.00065996352 0.010312376 -198.0594 0 894200 -198.0594 -198.0594 0.010319159 0.0088140138 0.022209388 -6.5923451e-05 -198.0594 0 894300 -198.0594 -198.0594 0.00019400847 0.00020375641 0.00017143362 0.00020683537 -198.0594 0 894400 -198.0594 -198.0594 8.0309745e-07 7.6908343e-06 -5.3079886e-06 2.6446607e-08 -198.0594 0 894500 -198.0594 -198.0594 -1.6368762e-08 -1.0831631e-07 3.2069215e-08 2.7140811e-08 -198.0594 0 894600 -198.0594 -198.0594 -1.135792e-09 1.0087038e-08 -7.6257989e-10 -1.2731834e-08 -198.0594 0 894611 -198.0594 -198.0594 7.303784e-09 8.6730932e-09 5.8252185e-09 7.4130403e-09 -198.0594 0 Loop time of 18.4243 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.056915052 -198.059402577 -198.059402577 Force two-norm initial, final = 0.548249 4.21483e-11 Force max component initial, final = 0.510199 2.78477e-11 Final line search alpha, max atom move = 1 2.78477e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.381 | 16.381 | 16.381 | 0.0 | 88.91 Neigh | 0.78413 | 0.78413 | 0.78413 | 0.0 | 4.26 Comm | 0.30164 | 0.30164 | 0.30164 | 0.0 | 1.64 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.039045 | 0.039045 | 0.039045 | 0.0 | 0.21 Other | | 0.9178 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894611 -197.97801 -197.97801 45.196747 -27.549662 -30.417336 193.55724 -197.97801 0 894700 -197.98109 -197.98109 -1.0503678 0.18418794 0.26365608 -3.5989473 -197.98109 0 894800 -197.98118 -197.98118 -1.3119808 -1.2869061 -1.2594361 -1.3896 -197.98118 0 894900 -197.98122 -197.98122 0.70301215 0.88106764 0.76652202 0.46144678 -197.98122 0 895000 -197.98122 -197.98122 0.17666615 0.1171486 0.2506153 0.16223455 -197.98122 0 895100 -197.98122 -197.98122 -0.0089931332 -0.0052491581 -0.023265844 0.0015356025 -197.98122 0 895200 -197.98122 -197.98122 -0.001977368 -0.0091780569 0.012931033 -0.0096850805 -197.98122 0 895300 -197.98122 -197.98122 5.7360705e-05 7.4782619e-05 4.4358398e-05 5.2941098e-05 -197.98122 0 895317 -197.98122 -197.98122 2.5600535e-05 2.5098427e-05 2.4735019e-05 2.696816e-05 -197.98122 0 Loop time of 13.3936 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.978007449 -197.981218964 -197.981218964 Force two-norm initial, final = 0.647703 1.44842e-07 Force max component initial, final = 0.621383 8.65586e-08 Final line search alpha, max atom move = 1 8.65586e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 79.80 Neigh | 1.6736 | 1.6736 | 1.6736 | 0.0 | 12.50 Comm | 0.40083 | 0.40083 | 0.40083 | 0.0 | 2.99 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.6292 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 354 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895317 -197.8972 -197.8972 40.428787 -41.953714 -26.115887 189.35596 -197.8972 0 895400 -197.90042 -197.90042 -6.1759237 -4.0135927 -6.6599998 -7.8541787 -197.90042 0 895500 -197.90056 -197.90056 -3.9150344 -5.2021916 -4.5835392 -1.9593723 -197.90056 0 895600 -197.90058 -197.90058 -1.4642885 -1.0234893 -1.6043233 -1.765053 -197.90058 0 895700 -197.90059 -197.90059 0.0045194978 0.018386319 -0.018652582 0.013824756 -197.90059 0 895800 -197.90059 -197.90059 0.060847309 0.13607289 0.38221993 -0.33575089 -197.90059 0 895900 -197.90059 -197.90059 -0.20230158 -0.24215942 -0.58923701 0.2244917 -197.90059 0 896000 -197.90059 -197.90059 -0.00055485482 0.027237859 0.011671276 -0.0405737 -197.90059 0 896100 -197.90059 -197.90059 -0.0021186511 -0.0020424866 -0.0031948234 -0.0011186434 -197.90059 0 896200 -197.90059 -197.90059 -8.6559471e-06 -1.2815924e-05 -1.3840643e-05 6.8872582e-07 -197.90059 0 896300 -197.90059 -197.90059 -6.7717487e-07 -7.865851e-07 -8.1954274e-07 -4.2539678e-07 -197.90059 0 896400 -197.90059 -197.90059 7.5406162e-10 5.2110788e-09 6.7428063e-10 -3.6231745e-09 -197.90059 0 896427 -197.90059 -197.90059 -7.7943791e-09 -3.5923941e-09 -9.1311318e-09 -1.0659611e-08 -197.90059 0 Loop time of 19.9081 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.897203483 -197.90058845 -197.90058845 Force two-norm initial, final = 0.641897 4.66521e-11 Force max component initial, final = 0.60811 3.42261e-11 Final line search alpha, max atom move = 1 3.42261e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 85.88 Neigh | 1.4185 | 1.4185 | 1.4185 | 0.0 | 7.13 Comm | 0.57469 | 0.57469 | 0.57469 | 0.0 | 2.89 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.039095 | 0.039095 | 0.039095 | 0.0 | 0.20 Other | | 0.7775 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 339 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896427 -197.81791 -197.81791 39.964326 -54.36256 -21.675896 195.93144 -197.81791 0 896500 -197.8211 -197.8211 10.972835 12.624317 12.349542 7.9446468 -197.8211 0 896600 -197.82126 -197.82126 7.5562925 10.107856 7.0538899 5.5071321 -197.82126 0 896700 -197.82129 -197.82129 -1.2867167 -1.727247 -1.6881276 -0.44477542 -197.82129 0 896800 -197.8213 -197.8213 -0.20412392 -0.1550148 -0.36169612 -0.095660826 -197.8213 0 896900 -197.8213 -197.8213 0.083810669 0.037019863 -0.012026192 0.22643834 -197.8213 0 897000 -197.8213 -197.8213 -0.17714067 -0.18312852 -0.24850884 -0.099784652 -197.8213 0 897100 -197.8213 -197.8213 0.028751227 -0.056572215 0.021960676 0.12086522 -197.8213 0 897200 -197.8213 -197.8213 0.041251522 -0.0018929678 0.0042744696 0.12137306 -197.8213 0 897300 -197.8213 -197.8213 0.012331912 -0.013883145 0.013829002 0.03704988 -197.8213 0 897400 -197.8213 -197.8213 -0.00086972461 -4.6641533e-05 -0.00095277069 -0.0016097616 -197.8213 0 897484 -197.8213 -197.8213 -9.9437028e-08 1.3947148e-06 -4.6218679e-06 2.928842e-06 -197.8213 0 Loop time of 19.2813 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.817909658 -197.821298304 -197.821298304 Force two-norm initial, final = 0.669833 2.81695e-07 Force max component initial, final = 0.629437 6.74809e-08 Final line search alpha, max atom move = 0.5 3.37405e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.762 | 15.762 | 15.762 | 0.0 | 81.75 Neigh | 2.0006 | 2.0006 | 2.0006 | 0.0 | 10.38 Comm | 0.44551 | 0.44551 | 0.44551 | 0.0 | 2.31 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.11 Modify | 0.03894 | 0.03894 | 0.03894 | 0.0 | 0.20 Other | | 1.014 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23392 ave 23392 max 23392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23392 Ave neighs/atom = 201.655 Neighbor list builds = 396 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897484 -197.81234 -197.81234 9.7813405 0.76474303 -8.7585776 37.337856 -197.81234 0 897500 -197.8124 -197.8124 2.2277518 2.6754629 1.0783978 2.9293946 -197.8124 0 897600 -197.81241 -197.81241 -0.35296599 -0.42296403 -0.58822433 -0.04770961 -197.81241 0 897700 -197.81242 -197.81242 -0.32695188 -0.57927748 -0.42941706 0.027838894 -197.81242 0 897800 -197.81242 -197.81242 -0.20914367 -0.45090756 -0.12156143 -0.054962036 -197.81242 0 897900 -197.81242 -197.81242 0.050735454 0.023959013 0.14044151 -0.012194158 -197.81242 0 898000 -197.81242 -197.81242 -0.00032180814 -0.013961422 0.0034966689 0.0094993286 -197.81242 0 898017 -197.81242 -197.81242 0.0028046171 0.0034823755 0.0023866808 0.002544795 -197.81242 0 Loop time of 8.94087 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81234023 -197.81241683 -197.81241683 Force two-norm initial, final = 0.124466 1.67448e-05 Force max component initial, final = 0.119992 1.1192e-05 Final line search alpha, max atom move = 1 1.1192e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0704 | 8.0704 | 8.0704 | 0.0 | 90.26 Neigh | 0.29244 | 0.29244 | 0.29244 | 0.0 | 3.27 Comm | 0.16802 | 0.16802 | 0.16802 | 0.0 | 1.88 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.4086 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 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 : 898017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898017 -197.73334 -197.73334 35.729178 -57.428302 -18.540833 183.15667 -197.73334 0 898100 -197.73621 -197.73621 5.3886195 2.7197767 5.8386861 7.6073957 -197.73621 0 898200 -197.73628 -197.73628 0.58761358 0.8201007 1.332655 -0.38991499 -197.73628 0 898300 -197.73629 -197.73629 -1.1640561 -0.94179076 -1.3381952 -1.2121822 -197.73629 0 898400 -197.73629 -197.73629 -0.10117653 0.069176488 -0.15949472 -0.21321135 -197.73629 0 898500 -197.73629 -197.73629 -0.03051404 -0.17162582 0.090809398 -0.010725693 -197.73629 0 898600 -197.73629 -197.73629 -0.0047212631 0.0055202378 -0.019046835 -0.00063719229 -197.73629 0 898700 -197.73629 -197.73629 -0.0036425217 -0.00036231915 -0.0053051114 -0.0052601346 -197.73629 0 898800 -197.73629 -197.73629 3.9675002e-05 -0.00056375537 0.00087399581 -0.00019121543 -197.73629 0 898900 -197.73629 -197.73629 1.9362005e-05 2.4820796e-05 2.1582192e-05 1.1683027e-05 -197.73629 0 898963 -197.73629 -197.73629 -3.9896115e-07 -1.3279683e-05 1.3100154e-05 -1.0173542e-06 -197.73629 0 Loop time of 16.7658 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.733340412 -197.736292562 -197.736292562 Force two-norm initial, final = 0.632137 6.13593e-08 Force max component initial, final = 0.588649 4.27018e-08 Final line search alpha, max atom move = 1 4.27018e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 84.97 Neigh | 1.2096 | 1.2096 | 1.2096 | 0.0 | 7.21 Comm | 0.39887 | 0.39887 | 0.39887 | 0.0 | 2.38 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0021687 | 0.0021687 | 0.0021687 | 0.0 | 0.01 Other | | 0.9085 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 254 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898963 -197.66372 -197.66372 24.327289 -65.799137 -22.310124 161.09113 -197.66372 0 899000 -197.66577 -197.66577 21.089873 12.498209 36.146652 14.624757 -197.66577 0 899100 -197.66601 -197.66601 3.8092982 1.8861154 -0.5283221 10.070101 -197.66601 0 899200 -197.66604 -197.66604 0.3906438 0.31604558 0.30932883 0.54655699 -197.66604 0 899300 -197.66604 -197.66604 -0.12917998 0.00033737959 0.11326815 -0.50114548 -197.66604 0 899400 -197.66604 -197.66604 -0.28876261 -0.340922 -0.14519219 -0.38017363 -197.66604 0 899500 -197.66604 -197.66604 0.0092615616 0.034706084 0.023559913 -0.030481313 -197.66604 0 899600 -197.66604 -197.66604 0.016709382 0.019496513 0.018632113 0.011999522 -197.66604 0 899669 -197.66604 -197.66604 0.0070836847 0.0072476004 0.0072425205 0.0067609332 -197.66604 0 Loop time of 12.9055 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 = -197.663718191 -197.666040733 -197.666040733 Force two-norm initial, final = 0.574981 5.93938e-05 Force max component initial, final = 0.517889 2.33113e-05 Final line search alpha, max atom move = 1 2.33113e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.707 | 10.707 | 10.707 | 0.0 | 82.96 Neigh | 1.16 | 1.16 | 1.16 | 0.0 | 8.99 Comm | 0.30941 | 0.30941 | 0.30941 | 0.0 | 2.40 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.01 Other | | 0.7274 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 256 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899669 -197.60217 -197.60217 8.7627608 -72.533543 -26.760975 125.5828 -197.60217 0 899700 -197.60359 -197.60359 6.7026347 19.744762 9.7005152 -9.3373728 -197.60359 0 899800 -197.60377 -197.60377 0.78630007 -0.015364024 -0.80406709 3.1783313 -197.60377 0 899900 -197.6038 -197.6038 -3.1066268 -1.8715915 -3.5635243 -3.8847647 -197.6038 0 900000 -197.6038 -197.6038 -0.13258293 -0.23692705 -0.12641361 -0.034408118 -197.6038 0 900100 -197.6038 -197.6038 -0.0040823069 -0.016658939 -0.018822973 0.023234991 -197.6038 0 900200 -197.6038 -197.6038 1.0215969e-06 -0.0013231351 -0.0017625668 0.0030887667 -197.6038 0 900300 -197.6038 -197.6038 -2.4613062e-05 -1.7210381e-05 -2.89986e-05 -2.7630204e-05 -197.6038 0 900400 -197.6038 -197.6038 -9.6086041e-09 -6.084512e-08 -1.6684609e-07 1.988654e-07 -197.6038 0 900500 -197.6038 -197.6038 9.3471364e-08 4.4710032e-08 7.990032e-08 1.5580374e-07 -197.6038 0 900600 -197.6038 -197.6038 2.7221178e-09 -1.1885501e-09 5.2707692e-09 4.0841343e-09 -197.6038 0 900693 -197.6038 -197.6038 1.0097578e-09 -1.1758945e-11 9.6738518e-10 2.0736471e-09 -197.6038 0 Loop time of 18.0429 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.602174943 -197.60380002 -197.60380002 Force two-norm initial, final = 0.483847 8.54859e-12 Force max component initial, final = 0.403837 6.66692e-12 Final line search alpha, max atom move = 1 6.66692e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.798 | 15.798 | 15.798 | 0.0 | 87.56 Neigh | 0.92921 | 0.92921 | 0.92921 | 0.0 | 5.15 Comm | 0.46254 | 0.46254 | 0.46254 | 0.0 | 2.56 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.01 Other | | 0.8507 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 237 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900693 -197.55052 -197.55052 10.088281 -71.338722 -8.4887799 110.09234 -197.55052 0 900700 -197.55131 -197.55131 -13.979713 -18.251717 -18.968342 -4.7190793 -197.55131 0 900800 -197.55161 -197.55161 0.5970415 -1.0110517 -6.5336945 9.3358707 -197.55161 0 900900 -197.55164 -197.55164 -0.60246686 -0.16397665 -1.1526176 -0.49080634 -197.55164 0 901000 -197.55164 -197.55164 -0.0052291936 -0.11741501 -0.13538744 0.23711487 -197.55164 0 901100 -197.55164 -197.55164 -0.068270078 0.055865274 -0.048740709 -0.2119348 -197.55164 0 901200 -197.55164 -197.55164 0.021581941 0.011687572 0.0082788337 0.044779418 -197.55164 0 901300 -197.55164 -197.55164 0.009671829 0.019801191 0.010758076 -0.0015437801 -197.55164 0 901400 -197.55164 -197.55164 -0.0014434004 -0.039360154 0.038563485 -0.003533532 -197.55164 0 901500 -197.55164 -197.55164 -0.00018797274 -0.00014227121 -0.00016746922 -0.0002541778 -197.55164 0 901580 -197.55164 -197.55164 -6.5216537e-05 -6.3120742e-05 5.0229354e-05 -0.00018275822 -197.55164 0 Loop time of 15.3957 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.550517572 -197.551641395 -197.551641395 Force two-norm initial, final = 0.430462 6.44425e-07 Force max component initial, final = 0.354067 5.87694e-07 Final line search alpha, max atom move = 1 5.87694e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 86.14 Neigh | 0.75364 | 0.75364 | 0.75364 | 0.0 | 4.90 Comm | 0.31229 | 0.31229 | 0.31229 | 0.0 | 2.03 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 0.01 Other | | 1.065 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 160 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901580 -197.51068 -197.51068 10.360514 -50.172136 7.0318274 74.22185 -197.51068 0 901600 -197.51131 -197.51131 0.39353896 0.11523608 0.87865417 0.18672662 -197.51131 0 901700 -197.51136 -197.51136 2.3847069 2.2818594 0.85935159 4.0129096 -197.51136 0 901800 -197.51137 -197.51137 0.034234341 -0.27335049 -0.45821636 0.83426987 -197.51137 0 901900 -197.51137 -197.51137 -0.061949385 -0.26201132 -0.10195583 0.178119 -197.51137 0 902000 -197.51137 -197.51137 0.03603267 0.030740085 0.047552312 0.029805614 -197.51137 0 902100 -197.51137 -197.51137 -0.0020591726 -0.0016946656 -0.0026271531 -0.001855699 -197.51137 0 902182 -197.51137 -197.51137 -6.399007e-05 -0.00010012425 0.00043301478 -0.00052486074 -197.51137 0 Loop time of 10.2755 on 1 procs for 602 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 = -197.510682216 -197.511369778 -197.511369778 Force two-norm initial, final = 0.295756 2.23581e-06 Force max component initial, final = 0.238743 1.68817e-06 Final line search alpha, max atom move = 1 1.68817e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0594 | 9.0594 | 9.0594 | 0.0 | 88.16 Neigh | 0.34873 | 0.34873 | 0.34873 | 0.0 | 3.39 Comm | 0.25095 | 0.25095 | 0.25095 | 0.0 | 2.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.6148 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 902182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902182 -197.48331 -197.48331 7.2846661 -25.549171 -12.610558 60.013728 -197.48331 0 902200 -197.48361 -197.48361 -4.3652602 -13.27303 -6.4401598 6.6174087 -197.48361 0 902300 -197.48364 -197.48364 0.17655814 0.15356075 0.20209553 0.17401813 -197.48364 0 902400 -197.48364 -197.48364 0.0033457009 0.04018505 0.023047202 -0.053195149 -197.48364 0 902500 -197.48364 -197.48364 -0.0047662695 0.026391704 0.024877646 -0.065568159 -197.48364 0 902600 -197.48364 -197.48364 -0.00088618653 -0.00088335948 -0.00085529519 -0.00091990493 -197.48364 0 902700 -197.48364 -197.48364 -1.6717104e-07 -6.2805251e-07 -7.0315729e-07 8.2969668e-07 -197.48364 0 902800 -197.48364 -197.48364 -2.3670852e-09 -1.766403e-08 2.167527e-08 -1.1112496e-08 -197.48364 0 902900 -197.48364 -197.48364 4.4327429e-10 4.5463102e-10 6.5839482e-10 2.1679703e-10 -197.48364 0 Loop time of 12.0318 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.48331342 -197.483642876 -197.483642876 Force two-norm initial, final = 0.21796 4.58324e-12 Force max component initial, final = 0.193067 2.11825e-12 Final line search alpha, max atom move = 1 2.11825e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 91.14 Neigh | 0.22078 | 0.22078 | 0.22078 | 0.0 | 1.83 Comm | 0.23045 | 0.23045 | 0.23045 | 0.0 | 1.92 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.18 Other | | 0.5922 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 902900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902900 -197.46833 -197.46833 16.459824 -12.125392 8.0312179 53.473646 -197.46833 0 903000 -197.46848 -197.46848 0.35614432 1.0306494 0.56537951 -0.52759596 -197.46848 0 903100 -197.46849 -197.46849 0.22766278 0.28851376 0.019760959 0.37471363 -197.46849 0 903200 -197.46849 -197.46849 -0.11467729 -0.22045195 -0.10316499 -0.020414916 -197.46849 0 903300 -197.46849 -197.46849 -0.14243344 -0.12187255 -0.22357513 -0.081852625 -197.46849 0 903400 -197.46849 -197.46849 -0.033978777 0.024410537 -0.087459139 -0.038887729 -197.46849 0 903500 -197.46849 -197.46849 -0.0011324726 -0.0032871731 0.0022331069 -0.0023433516 -197.46849 0 903600 -197.46849 -197.46849 -0.00059045779 0.0034463645 0.0024109051 -0.0076286429 -197.46849 0 903700 -197.46849 -197.46849 1.8583299e-06 -1.1509959e-05 1.4846848e-05 2.238101e-06 -197.46849 0 903800 -197.46849 -197.46849 1.280349e-08 1.3404645e-08 3.0532377e-09 2.1952587e-08 -197.46849 0 903900 -197.46849 -197.46849 -4.2076005e-09 -7.0251854e-09 -3.3226515e-09 -2.2749645e-09 -197.46849 0 904000 -197.46849 -197.46849 -9.1626421e-10 -1.3809858e-10 -1.0651573e-09 -1.5455368e-09 -197.46849 0 904043 -197.46849 -197.46849 9.5259245e-11 1.0614181e-10 1.2089236e-10 5.8743557e-11 -197.46849 0 Loop time of 19.0832 on 1 procs for 1143 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.468325484 -197.468486922 -197.468486922 Force two-norm initial, final = 0.180261 1.3646e-12 Force max component initial, final = 0.17204 3.88974e-13 Final line search alpha, max atom move = 1 3.88974e-13 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.162 | 17.162 | 17.162 | 0.0 | 89.93 Neigh | 0.46802 | 0.46802 | 0.46802 | 0.0 | 2.45 Comm | 0.37621 | 0.37621 | 0.37621 | 0.0 | 1.97 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.022988 | 0.022988 | 0.022988 | 0.0 | 0.12 Other | | 1.054 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 904043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904043 -197.46675 -197.46675 0.85378167 -2.7949493 1.2915891 4.0647053 -197.46675 0 904100 -197.46675 -197.46675 -0.44099969 -0.42083157 -0.82935679 -0.0728107 -197.46675 0 904200 -197.46676 -197.46676 -0.0068433328 0.030119022 -0.00051094634 -0.050138074 -197.46676 0 904300 -197.46676 -197.46676 -0.00091489285 0.0088164704 -0.0066217585 -0.0049393904 -197.46676 0 904400 -197.46676 -197.46676 7.030348e-05 -0.0007152488 0.00050861256 0.00041754668 -197.46676 0 904500 -197.46676 -197.46676 -1.2471275e-07 -3.5663958e-06 -3.1529567e-06 6.3452143e-06 -197.46676 0 904506 -197.46676 -197.46676 -3.2822562e-06 -3.4913102e-06 -2.9343222e-06 -3.4211362e-06 -197.46676 0 Loop time of 7.61862 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.466749519 -197.46675525 -197.46675525 Force two-norm initial, final = 0.0172806 3.07979e-08 Force max component initial, final = 0.0130789 1.12341e-08 Final line search alpha, max atom move = 1 1.12341e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9128 | 6.9128 | 6.9128 | 0.0 | 90.74 Neigh | 0.063503 | 0.063503 | 0.063503 | 0.0 | 0.83 Comm | 0.16197 | 0.16197 | 0.16197 | 0.0 | 2.13 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.01 Other | | 0.4791 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 904506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904506 -197.47859 -197.47859 3.2423956 17.52758 -1.5264856 -6.2739073 -197.47859 0 904600 -197.47866 -197.47866 -0.79307503 -1.0826677 -1.3709537 0.074396371 -197.47866 0 904700 -197.47866 -197.47866 0.10964238 0.017560054 0.25832591 0.053041169 -197.47866 0 904800 -197.47867 -197.47867 0.20124369 0.20730306 0.26483394 0.13159408 -197.47867 0 904900 -197.47867 -197.47867 -0.035054245 -0.15234348 0.049197726 -0.0020169837 -197.47867 0 905000 -197.47867 -197.47867 0.0019212477 0.008412232 -0.018791454 0.016142965 -197.47867 0 905100 -197.47867 -197.47867 6.2151792e-05 4.2125145e-06 0.00012807662 5.4166244e-05 -197.47867 0 905186 -197.47867 -197.47867 4.2573442e-06 3.8841596e-06 3.8814855e-06 5.0063875e-06 -197.47867 0 Loop time of 11.3938 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.478592468 -197.478665783 -197.478665783 Force two-norm initial, final = 0.0629679 2.39644e-08 Force max component initial, final = 0.0563982 1.61093e-08 Final line search alpha, max atom move = 1 1.61093e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 89.99 Neigh | 0.29789 | 0.29789 | 0.29789 | 0.0 | 2.61 Comm | 0.16112 | 0.16112 | 0.16112 | 0.0 | 1.41 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.01 Other | | 0.6802 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 905186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905186 -197.5028 -197.5028 -17.536968 21.282722 1.4275372 -75.321162 -197.5028 0 905200 -197.50306 -197.50306 2.7980765 2.7379135 1.9544587 3.7018574 -197.50306 0 905300 -197.50317 -197.50317 -1.0415284 -1.1908795 -0.87640068 -1.0573052 -197.50317 0 905400 -197.50317 -197.50317 -0.20395595 -0.13572813 -0.31420762 -0.16193209 -197.50317 0 905500 -197.50318 -197.50318 -0.17331869 -0.15157513 -0.1460121 -0.22236884 -197.50318 0 905600 -197.50318 -197.50318 0.0091425432 0.045848241 0.0057165538 -0.024137165 -197.50318 0 905700 -197.50318 -197.50318 8.3078149e-05 -0.00092128475 0.0014342501 -0.0002637309 -197.50318 0 905800 -197.50318 -197.50318 1.0275996e-06 1.3121664e-05 1.7176851e-06 -1.175655e-05 -197.50318 0 905900 -197.50318 -197.50318 -9.1197323e-09 2.4552075e-07 1.1347325e-07 -3.863532e-07 -197.50318 0 906000 -197.50318 -197.50318 -7.1287585e-09 -1.3182254e-08 -2.1944965e-08 1.3740943e-08 -197.50318 0 906100 -197.50318 -197.50318 8.2236923e-10 6.7624184e-10 1.1555583e-10 1.67531e-09 -197.50318 0 906127 -197.50318 -197.50318 5.8418895e-10 1.6289953e-09 1.2058117e-11 1.1151339e-10 -197.50318 0 Loop time of 15.9926 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.502795854 -197.503175914 -197.503175914 Force two-norm initial, final = 0.255072 5.32831e-12 Force max component initial, final = 0.242362 5.24048e-12 Final line search alpha, max atom move = 1 5.24048e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 89.39 Neigh | 0.44561 | 0.44561 | 0.44561 | 0.0 | 2.79 Comm | 0.34793 | 0.34793 | 0.34793 | 0.0 | 2.18 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0022442 | 0.0022442 | 0.0022442 | 0.0 | 0.01 Other | | 0.9009 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 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 : 906127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906127 -197.53912 -197.53912 -22.961332 39.53316 -3.1043302 -105.31283 -197.53912 0 906200 -197.53982 -197.53982 0.90553234 -1.0719074 2.0390387 1.7494658 -197.53982 0 906300 -197.53985 -197.53985 1.0996127 1.3598526 1.2053545 0.733631 -197.53985 0 906400 -197.53985 -197.53985 0.091403189 0.20573742 -0.44251733 0.51098948 -197.53985 0 906500 -197.53986 -197.53986 -0.82374919 -0.48790773 -0.56233842 -1.4210014 -197.53986 0 906600 -197.53986 -197.53986 0.2964 0.053117485 0.5535328 0.28254971 -197.53986 0 906700 -197.53986 -197.53986 0.020970631 0.045691963 -0.025127605 0.042347536 -197.53986 0 906800 -197.53986 -197.53986 -0.0027338115 0.0034812225 -0.01891507 0.0072324128 -197.53986 0 906900 -197.53986 -197.53986 -0.00065300731 -0.0020305 0.00043874079 -0.00036726266 -197.53986 0 907000 -197.53986 -197.53986 -2.8854961e-05 1.3601752e-05 -5.9469991e-05 -4.0696643e-05 -197.53986 0 907100 -197.53986 -197.53986 1.0232998e-05 9.2324029e-06 1.2854315e-05 8.6122767e-06 -197.53986 0 907200 -197.53986 -197.53986 -1.064267e-08 5.1931186e-08 6.4104626e-07 -7.2490545e-07 -197.53986 0 907247 -197.53986 -197.53986 -7.7057751e-10 1.0672641e-08 -7.7885589e-09 -5.1958141e-09 -197.53986 0 Loop time of 18.7834 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539121297 -197.539856899 -197.539856899 Force two-norm initial, final = 0.366816 2.97594e-10 Force max component initial, final = 0.338815 7.27582e-11 Final line search alpha, max atom move = 1 7.27582e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.91 | 16.91 | 16.91 | 0.0 | 90.03 Neigh | 0.46385 | 0.46385 | 0.46385 | 0.0 | 2.47 Comm | 0.4046 | 0.4046 | 0.4046 | 0.0 | 2.15 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.022929 | 0.022929 | 0.022929 | 0.0 | 0.12 Other | | 0.9818 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 907247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907247 -197.58701 -197.58701 -28.075592 42.401054 -1.3715947 -125.25623 -197.58701 0 907300 -197.58813 -197.58813 0.53096665 -2.9673076 2.1876016 2.3726059 -197.58813 0 907400 -197.58818 -197.58818 0.0080866774 2.7214577 0.1756433 -2.8728409 -197.58818 0 907500 -197.58819 -197.58819 -0.91812406 -1.1867322 -0.46275036 -1.1048896 -197.58819 0 907600 -197.58819 -197.58819 0.11707583 0.028912105 0.65629199 -0.33397662 -197.58819 0 907700 -197.58819 -197.58819 0.037560243 0.16986352 -0.050225498 -0.0069572935 -197.58819 0 907800 -197.58819 -197.58819 -0.10091132 -0.013615091 -0.20321828 -0.085900601 -197.58819 0 907900 -197.58819 -197.58819 -0.048429171 0.049991624 -0.075612801 -0.11966633 -197.58819 0 908000 -197.58819 -197.58819 0.11440364 0.1181725 0.13715012 0.087888305 -197.58819 0 908100 -197.58819 -197.58819 -0.00023299292 -0.0016838762 3.1473665e-05 0.00095342379 -197.58819 0 908168 -197.58819 -197.58819 -0.00055322766 0.004648384 -0.0038002954 -0.0025077716 -197.58819 0 Loop time of 16.3055 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.587013585 -197.588192703 -197.588192703 Force two-norm initial, final = 0.432152 2.12576e-05 Force max component initial, final = 0.402888 1.49461e-05 Final line search alpha, max atom move = 1 1.49461e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 87.14 Neigh | 0.97115 | 0.97115 | 0.97115 | 0.0 | 5.96 Comm | 0.28533 | 0.28533 | 0.28533 | 0.0 | 1.75 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.01 Other | | 0.8376 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908168 -197.64506 -197.64506 -14.207544 61.906373 29.210987 -133.73999 -197.64506 0 908200 -197.64647 -197.64647 -2.4017144 2.7963057 -2.6107242 -7.3907249 -197.64647 0 908300 -197.64656 -197.64656 -1.1391554 -5.6475095 -3.4009995 5.6310428 -197.64656 0 908400 -197.64658 -197.64658 1.1555133 1.3039864 1.6392555 0.5232979 -197.64658 0 908500 -197.64659 -197.64659 0.44849645 0.48272793 0.37290359 0.48985783 -197.64659 0 908600 -197.64659 -197.64659 0.29342639 0.18408091 0.57182016 0.12437811 -197.64659 0 908700 -197.64659 -197.64659 0.046265873 0.088837363 -0.068860727 0.11882098 -197.64659 0 908800 -197.64659 -197.64659 0.058399943 0.15890955 0.088581907 -0.072291626 -197.64659 0 908900 -197.64659 -197.64659 -0.0048556905 -0.0026582127 -0.0097066554 -0.0022022032 -197.64659 0 909000 -197.64659 -197.64659 -0.0056484761 0.0073812331 0.029270394 -0.053597055 -197.64659 0 909100 -197.64659 -197.64659 0.0001793488 0.0032922197 -0.001202102 -0.0015520713 -197.64659 0 909200 -197.64659 -197.64659 0.00020850706 0.00022101615 0.00022510895 0.00017939608 -197.64659 0 909300 -197.64659 -197.64659 -0.00015168711 -3.3315055e-06 -0.00011702038 -0.00033470945 -197.64659 0 909361 -197.64659 -197.64659 9.0084199e-06 -8.290623e-06 3.6470895e-06 3.1668793e-05 -197.64659 0 Loop time of 20.8309 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.645055508 -197.646587779 -197.646587779 Force two-norm initial, final = 0.491243 1.0676e-07 Force max component initial, final = 0.430081 1.01858e-07 Final line search alpha, max atom move = 1 1.01858e-07 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.032 | 18.032 | 18.032 | 0.0 | 86.56 Neigh | 1.2088 | 1.2088 | 1.2088 | 0.0 | 5.80 Comm | 0.48808 | 0.48808 | 0.48808 | 0.0 | 2.34 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0027163 | 0.0027163 | 0.0027163 | 0.0 | 0.01 Other | | 1.099 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 256 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909361 -197.71136 -197.71136 -20.464548 67.321633 25.029566 -153.74484 -197.71136 0 909400 -197.71329 -197.71329 -3.4654233 -6.6287381 -22.654205 18.886673 -197.71329 0 909500 -197.71349 -197.71349 2.2022392 2.5254346 2.7848238 1.2964592 -197.71349 0 909600 -197.7135 -197.7135 -0.04567223 0.04452885 0.013486516 -0.19503206 -197.7135 0 909700 -197.7135 -197.7135 0.078802395 0.07950964 0.058367417 0.098530127 -197.7135 0 909800 -197.7135 -197.7135 0.010216908 -0.0007454684 0.096027626 -0.064631434 -197.7135 0 909900 -197.7135 -197.7135 0.0174245 0.067028764 -0.0094634112 -0.005291853 -197.7135 0 910000 -197.7135 -197.7135 0.002233095 -0.028820099 0.039277846 -0.0037584622 -197.7135 0 910100 -197.7135 -197.7135 -0.00056894403 -0.0017096505 0.00059228063 -0.00058946219 -197.7135 0 910200 -197.7135 -197.7135 -1.6388989e-05 -0.00023064405 0.00022550094 -4.4023852e-05 -197.7135 0 910300 -197.7135 -197.7135 -1.2129944e-07 -1.5382039e-07 -5.1647812e-08 -1.5843013e-07 -197.7135 0 910400 -197.7135 -197.7135 -1.94487e-08 3.4489383e-09 -3.2365523e-08 -2.9429515e-08 -197.7135 0 910500 -197.7135 -197.7135 -1.3244837e-09 -1.3321995e-09 -5.1621877e-09 2.5209362e-09 -197.7135 0 910600 -197.7135 -197.7135 4.6226743e-10 1.8160141e-09 8.1816198e-10 -1.2473738e-09 -197.7135 0 910700 -197.7135 -197.7135 -1.8994842e-10 -6.1871884e-10 -1.4646097e-10 1.9533454e-10 -197.7135 0 910734 -197.7135 -197.7135 3.570956e-11 4.6030202e-10 -2.4049588e-10 -1.1267745e-10 -197.7135 0 Loop time of 23.3383 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.711363828 -197.713498215 -197.713498215 Force two-norm initial, final = 0.555169 2.00163e-12 Force max component initial, final = 0.494332 1.47935e-12 Final line search alpha, max atom move = 1 1.47935e-12 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.864 | 20.864 | 20.864 | 0.0 | 89.40 Neigh | 0.74615 | 0.74615 | 0.74615 | 0.0 | 3.20 Comm | 0.47089 | 0.47089 | 0.47089 | 0.0 | 2.02 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.0030067 | 0.0030067 | 0.0030067 | 0.0 | 0.01 Other | | 1.254 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 172 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910734 -197.78457 -197.78457 -31.985538 66.796934 12.811167 -175.56472 -197.78457 0 910800 -197.78718 -197.78718 2.1973712 0.73475918 1.2893166 4.5680377 -197.78718 0 910900 -197.78731 -197.78731 -1.641457 -0.40111604 -2.016022 -2.5072328 -197.78731 0 911000 -197.78732 -197.78732 0.50010867 0.86770891 1.1068852 -0.47426813 -197.78732 0 911100 -197.78733 -197.78733 0.056830581 0.058802333 0.054251277 0.057438134 -197.78733 0 911200 -197.78733 -197.78733 0.011946966 -0.014433503 0.053240384 -0.0029659827 -197.78733 0 911300 -197.78733 -197.78733 0.024580525 0.050297965 0.0074453417 0.015998268 -197.78733 0 911400 -197.78733 -197.78733 -0.026126648 -0.069988896 -0.012974284 0.0045832365 -197.78733 0 911500 -197.78733 -197.78733 0.0041835585 0.025254639 -0.023996423 0.01129246 -197.78733 0 911600 -197.78733 -197.78733 2.9270435e-05 2.5973667e-05 2.9838485e-05 3.1999154e-05 -197.78733 0 911700 -197.78733 -197.78733 2.4052817e-07 6.7115464e-06 -3.0397159e-06 -2.950246e-06 -197.78733 0 911800 -197.78733 -197.78733 -1.5757616e-08 -1.0594303e-08 -3.6595508e-09 -3.3018995e-08 -197.78733 0 911829 -197.78733 -197.78733 -8.9958547e-09 -5.7279791e-09 -4.8414038e-09 -1.6418181e-08 -197.78733 0 Loop time of 19.0121 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.784565768 -197.787326964 -197.787326964 Force two-norm initial, final = 0.61597 6.54937e-11 Force max component initial, final = 0.564363 5.27874e-11 Final line search alpha, max atom move = 1 5.27874e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.591 | 16.591 | 16.591 | 0.0 | 87.26 Neigh | 1.0268 | 1.0268 | 1.0268 | 0.0 | 5.40 Comm | 0.43474 | 0.43474 | 0.43474 | 0.0 | 2.29 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0023358 | 0.0023358 | 0.0023358 | 0.0 | 0.01 Other | | 0.957 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23421 ave 23421 max 23421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23421 Ave neighs/atom = 201.905 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911829 -197.86337 -197.86337 -46.112641 56.081536 12.164481 -206.58394 -197.86337 0 911900 -197.8667 -197.8667 6.7059868 5.0866016 8.0849127 6.9464461 -197.8667 0 912000 -197.86682 -197.86682 -0.22399734 -0.19433118 0.24688212 -0.72454298 -197.86682 0 912100 -197.86682 -197.86682 -1.359275 -1.779067 -1.1461871 -1.152571 -197.86682 0 912200 -197.86682 -197.86682 -0.76704925 -0.92806134 -0.54461847 -0.82846793 -197.86682 0 912300 -197.86682 -197.86682 -0.19708765 -0.30096494 -0.17569922 -0.11459879 -197.86682 0 912400 -197.86682 -197.86682 -0.087768417 -0.06845398 -0.16190977 -0.032941502 -197.86682 0 912500 -197.86682 -197.86682 -0.032126444 -0.069406876 -0.024993861 -0.0019785965 -197.86682 0 912600 -197.86682 -197.86682 0.0017604495 -0.00014071298 -0.0055970949 0.011019156 -197.86682 0 912700 -197.86682 -197.86682 2.7249726e-05 2.9950183e-05 3.5719827e-05 1.6079169e-05 -197.86682 0 912800 -197.86682 -197.86682 1.9224092e-05 4.4215661e-05 1.9419893e-05 -5.9632788e-06 -197.86682 0 912900 -197.86682 -197.86682 -2.7663206e-08 -7.949231e-08 -1.0370106e-07 1.0020376e-07 -197.86682 0 913000 -197.86682 -197.86682 -6.5982079e-09 -6.3430901e-09 -3.8707211e-09 -9.5808126e-09 -197.86682 0 913100 -197.86682 -197.86682 -1.4625487e-09 4.0470081e-09 -8.7164786e-09 2.8182433e-10 -197.86682 0 913200 -197.86682 -197.86682 6.77115e-10 -1.703126e-09 1.2186951e-09 2.5157759e-09 -197.86682 0 913300 -197.86682 -197.86682 -1.7591591e-09 -1.1681288e-09 -1.8047217e-09 -2.3046269e-09 -197.86682 0 913339 -197.86682 -197.86682 -9.7418422e-11 -6.4359071e-10 -1.6868885e-10 5.2002429e-10 -197.86682 0 Loop time of 25.552 on 1 procs for 1510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863365094 -197.866821806 -197.866821806 Force two-norm initial, final = 0.700138 2.88749e-12 Force max component initial, final = 0.663867 2.06693e-12 Final line search alpha, max atom move = 1 2.06693e-12 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.78 | 22.78 | 22.78 | 0.0 | 89.15 Neigh | 0.75679 | 0.75679 | 0.75679 | 0.0 | 2.96 Comm | 0.64361 | 0.64361 | 0.64361 | 0.0 | 2.52 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.019353 | 0.019353 | 0.019353 | 0.0 | 0.08 Other | | 1.352 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913339 -197.94564 -197.94564 -38.299615 52.500348 37.127248 -204.52644 -197.94564 0 913400 -197.94916 -197.94916 1.5930526 -18.950692 -3.9053724 27.635222 -197.94916 0 913500 -197.94936 -197.94936 4.5678085 6.5608162 11.596868 -4.4542591 -197.94936 0 913600 -197.9494 -197.9494 2.4231032 0.056050933 0.45138796 6.7618706 -197.9494 0 913700 -197.94941 -197.94941 1.097518 2.1638521 2.5549809 -1.4262789 -197.94941 0 913800 -197.94941 -197.94941 -0.10780573 -0.086605952 -0.14968495 -0.087126303 -197.94941 0 913900 -197.94941 -197.94941 0.042069565 0.045186342 0.0019461856 0.079076167 -197.94941 0 914000 -197.94941 -197.94941 -0.0026256535 0.0076038579 0.0016750175 -0.017155836 -197.94941 0 914100 -197.94941 -197.94941 -0.00059697013 -0.00082675518 0.00063837803 -0.0016025332 -197.94941 0 914183 -197.94941 -197.94941 1.4835053e-07 4.0708158e-07 2.4346204e-07 -2.0549203e-07 -197.94941 0 Loop time of 15.9638 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.9456446 -197.94941488 -197.94941488 Force two-norm initial, final = 0.699935 2.79126e-09 Force max component initial, final = 0.657017 1.30685e-09 Final line search alpha, max atom move = 1 1.30685e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 78.16 Neigh | 2.1949 | 2.1949 | 2.1949 | 0.0 | 13.75 Comm | 0.34238 | 0.34238 | 0.34238 | 0.0 | 2.14 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.01 Other | | 0.9468 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 428 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914183 -198.02787 -198.02787 -41.089788 29.046165 34.320712 -186.63624 -198.02787 0 914200 -198.03013 -198.03013 -50.377402 -48.604358 -62.908227 -39.61962 -198.03013 0 914300 -198.03085 -198.03085 -3.7083658 -1.1887792 2.7028989 -12.639217 -198.03085 0 914400 -198.03095 -198.03095 -3.8071914 -3.1141527 -2.6937285 -5.6136931 -198.03095 0 914500 -198.03099 -198.03099 -2.7050469 -0.22714704 -0.011756863 -7.8762369 -198.03099 0 914600 -198.03104 -198.03104 0.17192461 0.19419325 0.14166943 0.17991115 -198.03104 0 914700 -198.03105 -198.03105 0.28160728 0.46101437 -0.061171489 0.44497895 -198.03105 0 914800 -198.03105 -198.03105 -0.043005676 -0.14181167 -0.039379971 0.052174608 -198.03105 0 914900 -198.03105 -198.03105 0.024506239 0.051189518 0.023088805 -0.00075960673 -198.03105 0 915000 -198.03105 -198.03105 -5.8273309e-07 7.1452925e-06 -0.00010062763 9.1734135e-05 -198.03105 0 915100 -198.03105 -198.03105 1.8640851e-06 -5.5260366e-05 4.0095278e-05 2.0757343e-05 -198.03105 0 915200 -198.03105 -198.03105 1.1498876e-07 -1.0356156e-07 3.7308192e-07 7.5445934e-08 -198.03105 0 915300 -198.03105 -198.03105 6.5311869e-09 2.2977098e-08 -4.0023346e-08 3.6639808e-08 -198.03105 0 915301 -198.03105 -198.03105 -2.1542944e-10 3.4303156e-09 1.360185e-08 -1.7678454e-08 -198.03105 0 Loop time of 21.0423 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.027869719 -198.031045974 -198.031045974 Force two-norm initial, final = 0.628597 1.29479e-10 Force max component initial, final = 0.599295 5.67791e-11 Final line search alpha, max atom move = 1 5.67791e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.015 | 17.015 | 17.015 | 0.0 | 80.86 Neigh | 2.5316 | 2.5316 | 2.5316 | 0.0 | 12.03 Comm | 0.35559 | 0.35559 | 0.35559 | 0.0 | 1.69 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.002563 | 0.002563 | 0.002563 | 0.0 | 0.01 Other | | 1.138 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 532 Dangerous builds = 433 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915301 -198.10434 -198.10434 -32.628872 25.08529 46.422324 -169.39423 -198.10434 0 915400 -198.107 -198.107 -3.3438171 -4.3990776 -1.1977004 -4.4346733 -198.107 0 915500 -198.10706 -198.10706 0.78139296 1.3505992 1.1182931 -0.12471348 -198.10706 0 915600 -198.10707 -198.10707 -0.18570882 -0.2448563 -0.1782304 -0.13403977 -198.10707 0 915700 -198.10707 -198.10707 0.038967198 -0.052836231 0.13369404 0.036043781 -198.10707 0 915800 -198.10707 -198.10707 0.079851832 0.1201306 0.02344886 0.095976037 -198.10707 0 915900 -198.10707 -198.10707 0.09326648 0.14456308 0.11354474 0.021691622 -198.10707 0 916000 -198.10707 -198.10707 0.010455009 0.0080599013 0.0017726998 0.021532427 -198.10707 0 916100 -198.10707 -198.10707 -0.00038094362 -0.00040196387 -0.00039538547 -0.00034548152 -198.10707 0 916200 -198.10707 -198.10707 -4.2099367e-07 -2.9197269e-06 -8.2682397e-07 2.4835698e-06 -198.10707 0 916300 -198.10707 -198.10707 -6.0253667e-08 -2.1534326e-07 7.7183686e-08 -4.2601424e-08 -198.10707 0 916398 -198.10707 -198.10707 -2.4079682e-09 -3.0046256e-09 5.1567664e-08 -5.5786943e-08 -198.10707 0 Loop time of 19.2848 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.104336428 -198.107071312 -198.107071312 Force two-norm initial, final = 0.580594 2.47262e-10 Force max component initial, final = 0.543772 1.79125e-10 Final line search alpha, max atom move = 1 1.79125e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 86.78 Neigh | 1.1876 | 1.1876 | 1.1876 | 0.0 | 6.16 Comm | 0.30401 | 0.30401 | 0.30401 | 0.0 | 1.58 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0026937 | 0.0026937 | 0.0026937 | 0.0 | 0.01 Other | | 1.055 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 248 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916398 -198.17142 -198.17142 -28.635783 0.861576 54.105146 -140.87407 -198.17142 0 916400 -198.17156 -198.17156 -15.229409 -20.329292 -24.103699 -1.2552347 -198.17156 0 916500 -198.17338 -198.17338 0.25543129 0.67197428 1.6161239 -1.5218043 -198.17338 0 916600 -198.17341 -198.17341 0.51817086 0.2995207 -0.054214834 1.3092067 -198.17341 0 916700 -198.17341 -198.17341 0.052646717 -0.04697397 -0.22773135 0.43264547 -198.17341 0 916800 -198.17341 -198.17341 0.12969917 0.17537354 0.13294889 0.080775082 -198.17341 0 916900 -198.17341 -198.17341 -0.00035208388 -0.0010924257 -0.0010035619 0.001039736 -198.17341 0 917000 -198.17341 -198.17341 -0.0011073723 -0.0024779926 0.0037494291 -0.0045935534 -198.17341 0 917099 -198.17341 -198.17341 -5.8076236e-06 0.00043708534 0.00019301331 -0.00064752153 -198.17341 0 Loop time of 12.3482 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17141539 -198.173407985 -198.173407985 Force two-norm initial, final = 0.494072 3.08933e-06 Force max component initial, final = 0.452099 2.07853e-06 Final line search alpha, max atom move = 1 2.07853e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 88.75 Neigh | 0.67395 | 0.67395 | 0.67395 | 0.0 | 5.46 Comm | 0.28209 | 0.28209 | 0.28209 | 0.0 | 2.28 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.01 Other | | 0.4313 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23398 ave 23398 max 23398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23398 Ave neighs/atom = 201.707 Neighbor list builds = 171 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917099 -198.22456 -198.22456 -22.659856 -12.01133 58.017639 -113.98588 -198.22456 0 917100 -198.22466 -198.22466 17.142809 8.6052924 24.074567 18.748567 -198.22466 0 917200 -198.22581 -198.22581 -3.169885 3.9882527 0.35359736 -13.851505 -198.22581 0 917300 -198.22586 -198.22586 -0.93127848 -0.33265439 -0.48016251 -1.9810185 -198.22586 0 917400 -198.22586 -198.22586 -0.11702637 -0.11094068 -0.17975273 -0.060385688 -198.22586 0 917500 -198.22586 -198.22586 0.039090858 0.027872288 0.026417735 0.062982552 -198.22586 0 917600 -198.22586 -198.22586 0.00084933537 0.00014005251 -0.01034344 0.012751394 -198.22586 0 917700 -198.22586 -198.22586 0.0013509404 0.00083511047 0.0015952297 0.0016224811 -198.22586 0 917800 -198.22586 -198.22586 0.00093210383 0.0023002461 0.0011860159 -0.00068995053 -198.22586 0 917900 -198.22586 -198.22586 3.4356165e-08 -2.9429751e-06 7.8251928e-06 -4.7791493e-06 -198.22586 0 918000 -198.22586 -198.22586 1.4031779e-09 4.4076867e-09 8.6484821e-10 -1.0630011e-09 -198.22586 0 918055 -198.22586 -198.22586 4.7705373e-09 8.1386494e-09 1.4398816e-09 4.733081e-09 -198.22586 0 Loop time of 16.8759 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224561274 -198.225860671 -198.225860671 Force two-norm initial, final = 0.419396 3.17156e-11 Force max component initial, final = 0.365738 2.61106e-11 Final line search alpha, max atom move = 1 2.61106e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.412 | 14.412 | 14.412 | 0.0 | 85.40 Neigh | 1.1291 | 1.1291 | 1.1291 | 0.0 | 6.69 Comm | 0.43743 | 0.43743 | 0.43743 | 0.0 | 2.59 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 0.8948 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23275 ave 23275 max 23275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23275 Ave neighs/atom = 200.647 Neighbor list builds = 239 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918055 -198.26121 -198.26121 -15.559034 -34.009961 65.309937 -77.977076 -198.26121 0 918100 -198.26178 -198.26178 -0.62350427 -5.4864583 4.999599 -1.3836536 -198.26178 0 918200 -198.26184 -198.26184 -0.26830356 -2.6622729 -0.31920699 2.1765692 -198.26184 0 918300 -198.26186 -198.26186 -0.14170594 -0.49566134 -0.24839045 0.31893398 -198.26186 0 918400 -198.26186 -198.26186 -0.2210724 -0.23620799 -0.18164992 -0.2453593 -198.26186 0 918500 -198.26186 -198.26186 0.098621775 0.013716033 0.025616544 0.25653275 -198.26186 0 918600 -198.26186 -198.26186 0.0019370734 -0.0075492244 0.0076969941 0.0056634506 -198.26186 0 918695 -198.26186 -198.26186 -0.00048828615 -0.00025443391 -0.00036891691 -0.00084150764 -198.26186 0 Loop time of 11.5209 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.26120825 -198.261857379 -198.261857379 Force two-norm initial, final = 0.348227 3.34748e-06 Force max component initial, final = 0.250163 2.70008e-06 Final line search alpha, max atom move = 1 2.70008e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.728 | 9.728 | 9.728 | 0.0 | 84.44 Neigh | 1.0523 | 1.0523 | 1.0523 | 0.0 | 9.13 Comm | 0.21992 | 0.21992 | 0.21992 | 0.0 | 1.91 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.519 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23303 ave 23303 max 23303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23303 Ave neighs/atom = 200.888 Neighbor list builds = 203 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918695 -198.2805 -198.2805 -8.1363377 -54.178133 70.700474 -40.931354 -198.2805 0 918700 -198.28061 -198.28061 -38.969081 -64.953573 -40.429439 -11.524231 -198.28061 0 918800 -198.28073 -198.28073 -0.18146992 -0.13710302 -0.1692008 -0.23810595 -198.28073 0 918900 -198.28073 -198.28073 -0.027776732 0.24486483 -0.19805674 -0.13013828 -198.28073 0 919000 -198.28073 -198.28073 -0.089065843 -0.11461424 -0.037581639 -0.11500165 -198.28073 0 919100 -198.28073 -198.28073 -0.013315246 0.00083402541 -0.020356723 -0.020423041 -198.28073 0 919200 -198.28073 -198.28073 0.00057899523 0.00035329515 0.00045608644 0.00092760411 -198.28073 0 919300 -198.28073 -198.28073 -1.3839517e-05 -1.6283124e-05 -1.4419427e-05 -1.0815999e-05 -198.28073 0 919339 -198.28073 -198.28073 -9.2977258e-06 -1.4150621e-05 3.9977047e-06 -1.7740261e-05 -198.28073 0 Loop time of 10.7864 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.280498457 -198.280733301 -198.280733301 Force two-norm initial, final = 0.315785 8.42133e-08 Force max component initial, final = 0.226796 5.69124e-08 Final line search alpha, max atom move = 1 5.69124e-08 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.704 | 9.704 | 9.704 | 0.0 | 89.97 Neigh | 0.24909 | 0.24909 | 0.24909 | 0.0 | 2.31 Comm | 0.29971 | 0.29971 | 0.29971 | 0.0 | 2.78 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.01 Other | | 0.532 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23111 ave 23111 max 23111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23111 Ave neighs/atom = 199.233 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 : 919339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919339 -198.28354 -198.28354 -1.1052091 -70.283864 73.445238 -6.4770012 -198.28354 0 919400 -198.28363 -198.28363 0.11955906 0.76123348 -0.022718686 -0.37983762 -198.28363 0 919500 -198.28363 -198.28363 -0.13987498 -0.27745942 -0.30084423 0.15867872 -198.28363 0 919600 -198.28363 -198.28363 -0.22221567 -0.1627913 -0.31009556 -0.19376016 -198.28363 0 919700 -198.28363 -198.28363 -0.022231295 -0.022937085 -0.049779651 0.0060228507 -198.28363 0 919800 -198.28363 -198.28363 0.0016095197 -0.00084611874 0.0064352971 -0.00076061912 -198.28363 0 919900 -198.28363 -198.28363 -0.00085243659 -0.00044514685 0.00089299789 -0.0030051608 -198.28363 0 920000 -198.28363 -198.28363 -4.3846792e-05 -5.6356047e-05 -3.6326294e-05 -3.8858034e-05 -198.28363 0 920025 -198.28363 -198.28363 -5.1954059e-07 -1.7596077e-06 2.5607938e-06 -2.3598079e-06 -198.28363 0 Loop time of 11.2403 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283539451 -198.283628481 -198.283628481 Force two-norm initial, final = 0.326836 3.47148e-08 Force max component initial, final = 0.235589 8.2114e-09 Final line search alpha, max atom move = 1 8.2114e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 92.46 Neigh | 0.045589 | 0.045589 | 0.045589 | 0.0 | 0.41 Comm | 0.20961 | 0.20961 | 0.20961 | 0.0 | 1.86 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.01 Other | | 0.5904 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 920025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920025 -198.27377 -198.27377 4.3084129 -90.079736 81.504547 21.500427 -198.27377 0 920100 -198.27393 -198.27393 0.63770037 1.244697 0.27113545 0.39726868 -198.27393 0 920200 -198.27393 -198.27393 -0.069359203 -0.094742664 -0.026111159 -0.087223788 -198.27393 0 920300 -198.27393 -198.27393 -0.0043192131 -0.0016777169 -0.0028651339 -0.0084147884 -198.27393 0 920400 -198.27393 -198.27393 -0.00052656753 -0.00051311744 -0.00053675965 -0.00052982551 -198.27393 0 920449 -198.27393 -198.27393 1.1686702e-05 1.7722079e-05 1.0424308e-05 6.9137208e-06 -198.27393 0 Loop time of 7.07508 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273771748 -198.273929545 -198.273929545 Force two-norm initial, final = 0.396027 1.20182e-07 Force max component initial, final = 0.288946 5.68714e-08 Final line search alpha, max atom move = 1 5.68714e-08 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3496 | 6.3496 | 6.3496 | 0.0 | 89.75 Neigh | 0.17545 | 0.17545 | 0.17545 | 0.0 | 2.48 Comm | 0.083838 | 0.083838 | 0.083838 | 0.0 | 1.18 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.4651 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 920449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920449 -198.2551 -198.2551 8.1276693 -94.790963 77.684279 41.489692 -198.2551 0 920500 -198.25536 -198.25536 -0.71485573 -0.020420678 -0.53620407 -1.5879424 -198.25536 0 920600 -198.25538 -198.25538 -0.68292396 -1.1444858 -0.036540321 -0.86774572 -198.25538 0 920700 -198.25538 -198.25538 -0.036940202 -0.041877833 -0.055904675 -0.013038098 -198.25538 0 920800 -198.25538 -198.25538 -0.0022753456 -0.0004152696 -0.0087737692 0.002363002 -198.25538 0 920836 -198.25538 -198.25538 -0.00025284942 -0.00036831226 0.00041915849 -0.00080939447 -198.25538 0 Loop time of 6.74378 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.255100621 -198.255377239 -198.255377239 Force two-norm initial, final = 0.416048 5.47576e-06 Force max component initial, final = 0.304065 2.59613e-06 Final line search alpha, max atom move = 1 2.59613e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.778 | 5.778 | 5.778 | 0.0 | 85.68 Neigh | 0.35831 | 0.35831 | 0.35831 | 0.0 | 5.31 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 2.42 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.01 Other | | 0.4434 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23085 ave 23085 max 23085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23085 Ave neighs/atom = 199.009 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 : 920836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920836 -198.23103 -198.23103 10.704003 -83.902907 62.614473 53.400443 -198.23103 0 920900 -198.23136 -198.23136 -0.41204028 -1.6242083 0.26866713 0.11942038 -198.23136 0 921000 -198.23137 -198.23137 -0.14311919 -0.28214752 1.1827251 -1.3299352 -198.23137 0 921100 -198.23137 -198.23137 -0.076934972 -0.15173366 -0.0930455 0.013974245 -198.23137 0 921200 -198.23137 -198.23137 -0.0034798359 0.00070660766 0.022440797 -0.033586912 -198.23137 0 921300 -198.23137 -198.23137 -0.00033065168 0.0013558922 -0.001485942 -0.00086190521 -198.23137 0 921400 -198.23137 -198.23137 -0.00017810102 -0.00027478141 2.6261266e-05 -0.00028578291 -198.23137 0 921483 -198.23137 -198.23137 9.0221574e-05 0.0001568732 -7.8519836e-06 0.0001216435 -198.23137 0 Loop time of 11.0506 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.231025262 -198.231372483 -198.231372483 Force two-norm initial, final = 0.378776 6.40255e-07 Force max component initial, final = 0.269152 5.0345e-07 Final line search alpha, max atom move = 1 5.0345e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8033 | 9.8033 | 9.8033 | 0.0 | 88.71 Neigh | 0.34546 | 0.34546 | 0.34546 | 0.0 | 3.13 Comm | 0.24573 | 0.24573 | 0.24573 | 0.0 | 2.22 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.6544 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 921483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921483 -198.20498 -198.20498 11.927865 -75.722113 54.14559 57.360118 -198.20498 0 921500 -198.20528 -198.20528 4.6115424 1.3187197 5.3654746 7.150433 -198.20528 0 921600 -198.20532 -198.20532 -0.62691555 -1.9711052 0.047272052 0.043086519 -198.20532 0 921700 -198.20534 -198.20534 0.039796861 -0.24905697 -0.45209757 0.82054513 -198.20534 0 921800 -198.20534 -198.20534 -0.082542679 -0.03709294 -0.11617433 -0.094360772 -198.20534 0 921900 -198.20534 -198.20534 0.00070026276 0.0040521519 0.0088312892 -0.010782653 -198.20534 0 922000 -198.20534 -198.20534 7.9495268e-06 -1.5971786e-05 2.8694777e-05 1.112559e-05 -198.20534 0 922044 -198.20534 -198.20534 2.4074618e-07 1.4557473e-06 7.6125166e-07 -1.4947604e-06 -198.20534 0 Loop time of 9.74531 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 = -198.204977746 -198.205339942 -198.205339942 Force two-norm initial, final = 0.352913 7.3089e-09 Force max component initial, final = 0.242925 4.7949e-09 Final line search alpha, max atom move = 1 4.7949e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5163 | 8.5163 | 8.5163 | 0.0 | 87.39 Neigh | 0.46451 | 0.46451 | 0.46451 | 0.0 | 4.77 Comm | 0.18224 | 0.18224 | 0.18224 | 0.0 | 1.87 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.18 Other | | 0.5643 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 922044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922044 -198.18065 -198.18065 23.429697 -38.353522 47.042478 61.600134 -198.18065 0 922100 -198.18095 -198.18095 -2.4150865 -4.0149415 -2.2734013 -0.95691657 -198.18095 0 922200 -198.18099 -198.18099 -0.0079600948 0.38790116 -0.57817773 0.16639629 -198.18099 0 922300 -198.18099 -198.18099 -0.018659235 0.12965698 -0.30920826 0.12357357 -198.18099 0 922400 -198.18099 -198.18099 -0.022405794 0.011505201 -0.048678015 -0.030044567 -198.18099 0 922444 -198.18099 -198.18099 0.0070448828 0.0044454848 0.0074444452 0.0092447183 -198.18099 0 Loop time of 6.86914 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18065065 -198.180988264 -198.180988264 Force two-norm initial, final = 0.280039 4.50853e-05 Force max component initial, final = 0.197635 2.96596e-05 Final line search alpha, max atom move = 1 2.96596e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9863 | 5.9863 | 5.9863 | 0.0 | 87.15 Neigh | 0.29849 | 0.29849 | 0.29849 | 0.0 | 4.35 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 2.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.31 Other | | 0.4206 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 922444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922444 -198.16173 -198.16173 20.780306 -29.021897 35.31713 56.045684 -198.16173 0 922500 -198.16196 -198.16196 2.4190094 1.83231 2.3971245 3.0275937 -198.16196 0 922600 -198.16198 -198.16198 -0.16981347 -1.1876075 -1.8098871 2.4880542 -198.16198 0 922700 -198.16198 -198.16198 -0.17905381 -0.18320734 -0.21090989 -0.14304419 -198.16198 0 922800 -198.16198 -198.16198 0.043444659 0.53875714 -0.40308898 -0.0053341832 -198.16198 0 922900 -198.16198 -198.16198 -0.0587962 -0.17606098 0.073462193 -0.073789814 -198.16198 0 923000 -198.16198 -198.16198 0.014669017 0.038407835 -0.061670464 0.067269681 -198.16198 0 923100 -198.16198 -198.16198 -0.00067092043 0.012839595 0.019101774 -0.03395413 -198.16198 0 923143 -198.16198 -198.16198 0.0050825529 0.0045355852 0.0099908798 0.00072119363 -198.16198 0 Loop time of 11.9216 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.16173493 -198.161979017 -198.161979017 Force two-norm initial, final = 0.234129 4.45083e-05 Force max component initial, final = 0.17984 3.20595e-05 Final line search alpha, max atom move = 1 3.20595e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.701 | 10.701 | 10.701 | 0.0 | 89.76 Neigh | 0.43228 | 0.43228 | 0.43228 | 0.0 | 3.63 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 1.95 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 0.01 Other | | 0.5538 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 923143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923143 -198.1504 -198.1504 4.8712658 -32.173482 18.021296 28.765983 -198.1504 0 923200 -198.15049 -198.15049 0.6328003 -0.24356632 1.0668498 1.0751174 -198.15049 0 923300 -198.1505 -198.1505 1.0373666 1.2178995 0.43864644 1.4555538 -198.1505 0 923400 -198.1505 -198.1505 0.069974499 0.1431682 0.012488538 0.054266761 -198.1505 0 923500 -198.1505 -198.1505 -0.0045960019 -0.037719291 0.056341909 -0.032410623 -198.1505 0 923600 -198.1505 -198.1505 -0.0008088399 -0.00045339125 0.00016759413 -0.0021407226 -198.1505 0 923700 -198.1505 -198.1505 -1.9976081e-05 7.090227e-05 -0.00010017363 -3.0656885e-05 -198.1505 0 923800 -198.1505 -198.1505 -1.6933725e-06 -7.5178663e-06 -2.2060139e-06 4.6437628e-06 -198.1505 0 923900 -198.1505 -198.1505 2.6167994e-07 5.3857127e-07 -2.1592855e-07 4.623971e-07 -198.1505 0 923918 -198.1505 -198.1505 -5.4227608e-09 4.6722223e-08 9.346419e-08 -1.564547e-07 -198.1505 0 Loop time of 13.0248 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.150403074 -198.150497066 -198.150497066 Force two-norm initial, final = 0.151346 1.08957e-09 Force max component initial, final = 0.103252 5.0207e-10 Final line search alpha, max atom move = 0.5 2.51035e-10 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 90.62 Neigh | 0.27524 | 0.27524 | 0.27524 | 0.0 | 2.11 Comm | 0.24627 | 0.24627 | 0.24627 | 0.0 | 1.89 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.01 Other | | 0.6986 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 923918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923918 -198.14621 -198.14621 -10.345304 -33.304909 2.4088081 -0.13981205 -198.14621 0 924000 -198.14622 -198.14622 -0.19506839 -0.2808122 -0.13064854 -0.17374444 -198.14622 0 924100 -198.14622 -198.14622 0.10484178 0.083261329 0.046513014 0.18475099 -198.14622 0 924200 -198.14622 -198.14622 -0.065458155 -0.018685101 -0.093809318 -0.083880048 -198.14622 0 924300 -198.14622 -198.14622 -0.082409654 -0.025026911 -0.056893212 -0.16530884 -198.14622 0 924400 -198.14622 -198.14622 0.00037320898 0.00030448728 -4.0523255e-05 0.00085566293 -198.14622 0 924500 -198.14622 -198.14622 8.6235283e-05 0.00059552219 7.0114439e-05 -0.00040693078 -198.14622 0 924600 -198.14622 -198.14622 0.00012352217 0.00013463816 0.00010399059 0.00013193776 -198.14622 0 924700 -198.14622 -198.14622 -1.173885e-06 -8.4708241e-08 -2.7564088e-06 -6.8053802e-07 -198.14622 0 924800 -198.14622 -198.14622 -2.9026592e-09 -2.3430577e-09 1.8611999e-09 -8.2261196e-09 -198.14622 0 924813 -198.14622 -198.14622 2.059413e-08 1.2970279e-08 -1.1896312e-07 1.6777523e-07 -198.14622 0 Loop time of 14.775 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.146207007 -198.146218468 -198.146218468 Force two-norm initial, final = 0.10736 6.67123e-10 Force max component initial, final = 0.106886 5.38404e-10 Final line search alpha, max atom move = 1 5.38404e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 92.85 Neigh | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.17 Comm | 0.29781 | 0.29781 | 0.29781 | 0.0 | 2.02 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.01 Other | | 0.7314 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 924813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924813 -198.14951 -198.14951 -4.5379905 -1.6804179 -7.9000567 -4.0334971 -198.14951 0 924900 -198.14952 -198.14952 -0.65261709 -0.41031527 -0.68822769 -0.85930833 -198.14952 0 925000 -198.14952 -198.14952 -0.25161402 -0.56743001 0.12399738 -0.31140942 -198.14952 0 925100 -198.14952 -198.14952 0.003847847 0.0082264221 -0.0011048175 0.0044219362 -198.14952 0 925170 -198.14952 -198.14952 -0.00048899485 0.00055231949 0.0010023141 -0.0030216181 -198.14952 0 Loop time of 6.00938 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.149510391 -198.149518758 -198.149518758 Force two-norm initial, final = 0.0297388 1.60846e-05 Force max component initial, final = 0.0253522 9.69651e-06 Final line search alpha, max atom move = 1 9.69651e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5044 | 5.5044 | 5.5044 | 0.0 | 91.60 Neigh | 0.053639 | 0.053639 | 0.053639 | 0.0 | 0.89 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 0.66 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.02 Other | | 0.4106 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 925170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925170 -198.16032 -198.16032 1.2094623 29.27967 -17.550311 -8.1009715 -198.16032 0 925200 -198.16036 -198.16036 -0.45633961 -0.36407319 -2.1998972 1.1949516 -198.16036 0 925300 -198.16036 -198.16036 -0.386364 -0.7400168 -0.58377127 0.16469608 -198.16036 0 925400 -198.16037 -198.16037 0.0065869153 0.03437678 -0.0021001546 -0.01251588 -198.16037 0 925500 -198.16037 -198.16037 0.00088278889 0.0011066373 0.00015873578 0.0013829936 -198.16037 0 925600 -198.16037 -198.16037 4.7570605e-05 0.0001094047 6.7376258e-05 -3.4069145e-05 -198.16037 0 925611 -198.16037 -198.16037 1.6079468e-06 -1.7180174e-05 1.2460113e-05 9.5439017e-06 -198.16037 0 Loop time of 7.34945 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.160322762 -198.160365428 -198.160365428 Force two-norm initial, final = 0.113542 2.32541e-07 Force max component initial, final = 0.0939593 5.51258e-08 Final line search alpha, max atom move = 0.5 2.75629e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7992 | 6.7992 | 6.7992 | 0.0 | 92.51 Neigh | 0.10234 | 0.10234 | 0.10234 | 0.0 | 1.39 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 1.59 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.3298 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925611 -198.17823 -198.17823 0.90456325 50.070636 -30.522779 -16.834167 -198.17823 0 925700 -198.17836 -198.17836 0.19227019 0.40005334 -0.61054956 0.78730679 -198.17836 0 925800 -198.17836 -198.17836 -0.095482992 -0.3421835 0.014300034 0.041434487 -198.17836 0 925900 -198.17836 -198.17836 0.11667535 0.1574203 0.10237449 0.090231251 -198.17836 0 926000 -198.17836 -198.17836 -0.11834349 -0.064481673 -0.14604919 -0.14449962 -198.17836 0 926100 -198.17836 -198.17836 0.10052409 0.07123088 0.1492196 0.081121792 -198.17836 0 926200 -198.17836 -198.17836 0.03406608 0.072752403 0.00019182065 0.029254015 -198.17836 0 926300 -198.17836 -198.17836 -0.00071468318 0.032372207 -0.063318386 0.02880213 -198.17836 0 926400 -198.17836 -198.17836 -0.0089818929 -0.01017322 -0.0068616123 -0.0099108466 -198.17836 0 926500 -198.17836 -198.17836 -2.1041522e-07 -1.2161592e-06 -5.0382631e-08 6.3529618e-07 -198.17836 0 926523 -198.17836 -198.17836 4.1921114e-07 2.9879659e-06 -8.8791544e-07 -8.4241703e-07 -198.17836 0 Loop time of 15.1427 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178229578 -198.178364905 -198.178364905 Force two-norm initial, final = 0.197367 2.49312e-08 Force max component initial, final = 0.160679 9.58667e-09 Final line search alpha, max atom move = 1 9.58667e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.738 | 13.738 | 13.738 | 0.0 | 90.72 Neigh | 0.20119 | 0.20119 | 0.20119 | 0.0 | 1.33 Comm | 0.27583 | 0.27583 | 0.27583 | 0.0 | 1.82 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.15 Other | | 0.9046 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 926523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926523 -198.20177 -198.20177 -13.88402 50.550513 -42.060053 -50.142522 -198.20177 0 926600 -198.20205 -198.20205 -3.8635364 -1.7347635 -3.737518 -6.1183279 -198.20205 0 926700 -198.20208 -198.20208 -0.49379225 -2.8401501 -1.7074639 3.0662373 -198.20208 0 926800 -198.20209 -198.20209 -1.0719995 -0.83034111 -0.85261432 -1.5330431 -198.20209 0 926900 -198.20209 -198.20209 -0.8561687 -1.0219851 -0.69652586 -0.84999516 -198.20209 0 927000 -198.20209 -198.20209 -0.68134044 -0.4589037 -0.45079023 -1.1343274 -198.20209 0 927100 -198.20209 -198.20209 -0.20317928 -0.20991448 -0.39361486 -0.0060085016 -198.20209 0 927200 -198.20209 -198.20209 0.038929347 -0.036882514 -0.0044188553 0.15808941 -198.20209 0 927300 -198.20209 -198.20209 -0.026933152 -0.066360798 -0.054943813 0.040505155 -198.20209 0 927400 -198.20209 -198.20209 0.0054494034 -0.0036818293 0.00060915715 0.019420882 -198.20209 0 927404 -198.20209 -198.20209 0.0034956914 0.0031055925 0.0028767996 0.0045046822 -198.20209 0 Loop time of 16.11 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 = -198.201768283 -198.202090055 -198.202090055 Force two-norm initial, final = 0.267551 2.63692e-05 Force max component initial, final = 0.162219 1.44566e-05 Final line search alpha, max atom move = 1 1.44566e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.427 | 13.427 | 13.427 | 0.0 | 83.34 Neigh | 1.5746 | 1.5746 | 1.5746 | 0.0 | 9.77 Comm | 0.39568 | 0.39568 | 0.39568 | 0.0 | 2.46 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.022515 | 0.022515 | 0.022515 | 0.0 | 0.14 Other | | 0.6902 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 312 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927404 -198.22862 -198.22862 -6.3684056 69.531356 -52.580842 -36.05573 -198.22862 0 927500 -198.2289 -198.2289 0.6197868 -0.83337149 -0.51239311 3.205125 -198.2289 0 927600 -198.22891 -198.22891 0.11530768 0.085075256 -0.01506954 0.27591732 -198.22891 0 927700 -198.22891 -198.22891 -0.037850612 -0.081745635 -0.063453685 0.031647483 -198.22891 0 927800 -198.22891 -198.22891 -0.058620551 -0.11750721 -0.035091199 -0.02326324 -198.22891 0 927900 -198.22891 -198.22891 0.013612727 0.12475531 -0.024672964 -0.059244167 -198.22891 0 928000 -198.22891 -198.22891 -0.052825399 -0.063572241 -0.0245407 -0.070363255 -198.22891 0 928100 -198.22891 -198.22891 -0.0019370288 -0.00015683836 -0.026531404 0.020877156 -198.22891 0 928200 -198.22891 -198.22891 -0.00025468545 -0.0035106553 0.0068259342 -0.0040793353 -198.22891 0 928300 -198.22891 -198.22891 2.1557731e-05 -8.7042783e-05 0.00016935124 -1.7635262e-05 -198.22891 0 928400 -198.22891 -198.22891 2.0170896e-06 3.8782319e-07 1.3904341e-06 4.2730115e-06 -198.22891 0 928500 -198.22891 -198.22891 1.9516899e-07 2.0682825e-07 1.82013e-07 1.9666571e-07 -198.22891 0 928600 -198.22891 -198.22891 -2.7842157e-09 1.6149751e-08 -1.6260111e-08 -8.2422876e-09 -198.22891 0 928699 -198.22891 -198.22891 -6.5458611e-10 -1.3854535e-10 -4.6434958e-11 -1.778778e-09 -198.22891 0 Loop time of 21.7558 on 1 procs for 1295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228617966 -198.22890769 -198.22890769 Force two-norm initial, final = 0.304878 5.84971e-12 Force max component initial, final = 0.223098 5.70776e-12 Final line search alpha, max atom move = 1 5.70776e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 89.42 Neigh | 0.3534 | 0.3534 | 0.3534 | 0.0 | 1.62 Comm | 0.47047 | 0.47047 | 0.47047 | 0.0 | 2.16 Output | 0.016738 | 0.016738 | 0.016738 | 0.0 | 0.08 Modify | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 0.01 Other | | 1.457 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 94 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 : 928699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928699 -198.25421 -198.25421 -11.595545 79.947964 -60.589019 -54.14558 -198.25421 0 928700 -198.2543 -198.2543 12.416456 15.836073 0.20669588 21.206599 -198.2543 0 928800 -198.25456 -198.25456 -1.1887179 -1.3192412 -0.28949697 -1.9574155 -198.25456 0 928900 -198.25456 -198.25456 -0.099374277 -0.16731384 -0.13670906 0.0059000621 -198.25456 0 929000 -198.25456 -198.25456 -0.041704352 -0.023420163 0.014881915 -0.11657481 -198.25456 0 929100 -198.25456 -198.25456 -0.028995625 0.014090839 -0.027714407 -0.073363308 -198.25456 0 929168 -198.25456 -198.25456 -0.012371186 -0.01979869 -0.0097632739 -0.007551595 -198.25456 0 Loop time of 8.09218 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 = -198.254210305 -198.254561873 -198.254561873 Force two-norm initial, final = 0.36755 7.49525e-05 Force max component initial, final = 0.25651 6.34963e-05 Final line search alpha, max atom move = 1 6.34963e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9219 | 6.9219 | 6.9219 | 0.0 | 85.54 Neigh | 0.37044 | 0.37044 | 0.37044 | 0.0 | 4.58 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 2.07 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.6314 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 76 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 : 929168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929168 -198.27512 -198.27512 -9.2572569 83.966957 -67.457466 -44.281262 -198.27512 0 929200 -198.27538 -198.27538 1.0717846 -0.58191132 8.61177 -4.814505 -198.27538 0 929300 -198.2754 -198.2754 -0.5132577 -0.042916486 -1.673259 0.17640243 -198.2754 0 929400 -198.2754 -198.2754 0.055628029 0.092416299 0.076329062 -0.0018612756 -198.2754 0 929500 -198.2754 -198.2754 0.0017728154 0.0012960511 -0.023435666 0.027458061 -198.2754 0 929600 -198.2754 -198.2754 0.00018785439 0.0011843929 -0.00045779849 -0.0001630312 -198.2754 0 929700 -198.2754 -198.2754 -1.3090776e-05 9.5614082e-05 -0.00010597073 -2.8915682e-05 -198.2754 0 929782 -198.2754 -198.2754 3.5184423e-06 -1.0108426e-06 8.6987007e-07 1.0696299e-05 -198.2754 0 Loop time of 10.3658 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275121173 -198.275398414 -198.275398414 Force two-norm initial, final = 0.374831 3.49445e-08 Force max component initial, final = 0.269386 3.43189e-08 Final line search alpha, max atom move = 1 3.43189e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3143 | 9.3143 | 9.3143 | 0.0 | 89.86 Neigh | 0.25497 | 0.25497 | 0.25497 | 0.0 | 2.46 Comm | 0.22592 | 0.22592 | 0.22592 | 0.0 | 2.18 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.01 Other | | 0.5689 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 54 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 : 929782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929782 -198.28738 -198.28738 -5.2826024 82.145948 -71.981921 -26.011835 -198.28738 0 929800 -198.28753 -198.28753 0.50223906 2.4167113 -1.5352383 0.6252442 -198.28753 0 929900 -198.28754 -198.28754 0.089038797 0.24247032 0.078740003 -0.054093929 -198.28754 0 930000 -198.28754 -198.28754 0.015694768 0.03212464 0.059311688 -0.044352024 -198.28754 0 930100 -198.28754 -198.28754 0.014591415 -0.0091860505 0.039773715 0.013186581 -198.28754 0 930200 -198.28754 -198.28754 0.026745041 0.071870093 -0.001663096 0.010028126 -198.28754 0 930300 -198.28754 -198.28754 -1.9298954e-05 0.00016672373 -0.00036917914 0.00014455854 -198.28754 0 930400 -198.28754 -198.28754 -4.2793291e-07 5.7829397e-07 1.4049502e-06 -3.2670429e-06 -198.28754 0 930440 -198.28754 -198.28754 -2.1136317e-07 -4.3148767e-07 4.1522327e-07 -6.178251e-07 -198.28754 0 Loop time of 10.9886 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 = -198.287379296 -198.287539127 -198.287539127 Force two-norm initial, final = 0.360655 1.5992e-08 Force max component initial, final = 0.263529 3.13124e-09 Final line search alpha, max atom move = 1 3.13124e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9827 | 9.9827 | 9.9827 | 0.0 | 90.85 Neigh | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.96 Comm | 0.23082 | 0.23082 | 0.23082 | 0.0 | 2.10 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.021872 | 0.021872 | 0.021872 | 0.0 | 0.20 Other | | 0.648 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 930440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930440 -198.2872 -198.2872 0.23216444 74.068905 -73.809882 0.43746998 -198.2872 0 930500 -198.28729 -198.28729 -0.055147977 0.3233815 -0.17959331 -0.30923213 -198.28729 0 930600 -198.28729 -198.28729 -0.047779166 -0.16902607 -0.085386363 0.11107493 -198.28729 0 930700 -198.28729 -198.28729 0.014338719 0.074740817 -0.024418034 -0.0073066259 -198.28729 0 930800 -198.28729 -198.28729 -0.0065209748 -0.0057444354 -0.0086404289 -0.0051780602 -198.28729 0 930900 -198.28729 -198.28729 0.00070866068 -0.008094125 0.0055939611 0.004626146 -198.28729 0 931000 -198.28729 -198.28729 -0.00043071863 -0.0002634948 -9.7389467e-05 -0.00093127163 -198.28729 0 931100 -198.28729 -198.28729 3.8829511e-05 4.0929815e-05 2.6643752e-06 7.2894343e-05 -198.28729 0 931101 -198.28729 -198.28729 -6.33234e-06 6.5992277e-05 -4.9489148e-05 -3.5500149e-05 -198.28729 0 Loop time of 10.8765 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287202268 -198.287290735 -198.287290735 Force two-norm initial, final = 0.335499 2.89458e-07 Force max component initial, final = 0.237609 2.11628e-07 Final line search alpha, max atom move = 1 2.11628e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.048 | 10.048 | 10.048 | 0.0 | 92.38 Neigh | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.02 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 1.88 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.01 Other | | 0.6208 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 931101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931101 -198.27157 -198.27157 7.0135227 60.030118 -72.742521 33.752971 -198.27157 0 931200 -198.27175 -198.27175 -2.186065 -1.8343603 -2.3769494 -2.3468852 -198.27175 0 931300 -198.27175 -198.27175 -0.15941371 -0.20134744 0.31368231 -0.59057601 -198.27175 0 931400 -198.27175 -198.27175 -0.069593213 -0.088537602 -0.040820642 -0.079421396 -198.27175 0 931500 -198.27175 -198.27175 5.2336101e-05 0.0035269764 0.0045168383 -0.0078868063 -198.27175 0 931600 -198.27175 -198.27175 -3.6743612e-06 -1.9794968e-05 -2.833697e-05 3.7108854e-05 -198.27175 0 931700 -198.27175 -198.27175 -2.0754509e-09 -1.932176e-07 -5.2433229e-08 2.3942447e-07 -198.27175 0 931747 -198.27175 -198.27175 3.8484622e-09 3.9889631e-09 3.7528629e-09 3.8035605e-09 -198.27175 0 Loop time of 10.8785 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.271567918 -198.271752184 -198.271752184 Force two-norm initial, final = 0.322249 2.77394e-11 Force max component initial, final = 0.233355 1.27935e-11 Final line search alpha, max atom move = 1 1.27935e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8396 | 9.8396 | 9.8396 | 0.0 | 90.45 Neigh | 0.24117 | 0.24117 | 0.24117 | 0.0 | 2.22 Comm | 0.19058 | 0.19058 | 0.19058 | 0.0 | 1.75 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.20 Other | | 0.5851 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23287 ave 23287 max 23287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23287 Ave neighs/atom = 200.75 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 : 931747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931747 -198.23887 -198.23887 14.536688 41.108723 -68.893808 71.395148 -198.23887 0 931800 -198.23938 -198.23938 -1.5926063 -6.7654307 -0.38970288 2.3773147 -198.23938 0 931900 -198.2394 -198.2394 -0.79964216 -2.5520851 -1.4215786 1.5747373 -198.2394 0 932000 -198.23941 -198.23941 -0.1672683 0.70539133 -0.19859506 -1.0086012 -198.23941 0 932100 -198.23941 -198.23941 0.029223011 0.740554 -0.093306068 -0.5595789 -198.23941 0 932200 -198.23941 -198.23941 -0.0032535284 -0.013603055 0.18449461 -0.18065214 -198.23941 0 932300 -198.23941 -198.23941 0.0042414884 0.015234063 0.027004532 -0.02951413 -198.23941 0 932400 -198.23941 -198.23941 0.013274959 0.023597661 0.023264327 -0.0070371097 -198.23941 0 932500 -198.23941 -198.23941 -0.0049103386 -0.010145065 -0.00023874313 -0.0043472076 -198.23941 0 932600 -198.23941 -198.23941 -2.4743732e-06 -4.0322482e-06 -9.9241677e-07 -2.3984545e-06 -198.23941 0 932700 -198.23941 -198.23941 2.4504053e-09 -7.0384754e-10 4.9426688e-09 3.1123946e-09 -198.23941 0 932796 -198.23941 -198.23941 3.5319591e-09 4.5149957e-09 1.3324975e-09 4.748384e-09 -198.23941 0 Loop time of 17.8178 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238867495 -198.239409818 -198.239409818 Force two-norm initial, final = 0.348051 2.55386e-11 Force max component initial, final = 0.229042 1.52313e-11 Final line search alpha, max atom move = 1 1.52313e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.946 | 15.946 | 15.946 | 0.0 | 89.49 Neigh | 0.50517 | 0.50517 | 0.50517 | 0.0 | 2.84 Comm | 0.43883 | 0.43883 | 0.43883 | 0.0 | 2.46 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.043169 | 0.043169 | 0.043169 | 0.0 | 0.24 Other | | 0.8846 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23330 ave 23330 max 23330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23330 Ave neighs/atom = 201.121 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932796 -198.18934 -198.18934 22.101822 19.165791 -62.722804 109.86248 -198.18934 0 932800 -198.18998 -198.18998 -95.134403 -65.571893 -115.23032 -104.601 -198.18998 0 932900 -198.19049 -198.19049 4.2077144 4.6779073 3.8753006 4.0699353 -198.19049 0 933000 -198.1905 -198.1905 0.34846057 0.22444664 0.088998959 0.73193612 -198.1905 0 933100 -198.1905 -198.1905 -0.010331469 -0.15002001 -0.2262813 0.3453069 -198.1905 0 933200 -198.1905 -198.1905 -0.05196949 -0.048576807 -0.03802292 -0.069308743 -198.1905 0 933300 -198.1905 -198.1905 -0.00035074575 -0.00089296485 -0.0013141764 0.001154904 -198.1905 0 933370 -198.1905 -198.1905 -1.9271772e-05 -0.00011383528 -4.4980997e-05 0.00010100096 -198.1905 0 Loop time of 10.3185 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189337286 -198.190502718 -198.190502718 Force two-norm initial, final = 0.417345 5.09766e-07 Force max component initial, final = 0.352479 3.65256e-07 Final line search alpha, max atom move = 1 3.65256e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6747 | 8.6747 | 8.6747 | 0.0 | 84.07 Neigh | 0.91543 | 0.91543 | 0.91543 | 0.0 | 8.87 Comm | 0.20013 | 0.20013 | 0.20013 | 0.0 | 1.94 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.01 Other | | 0.5267 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 178 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933370 -198.12515 -198.12515 31.911283 1.9360411 -52.293127 146.09094 -198.12515 0 933400 -198.12696 -198.12696 -2.1757098 -2.7191405 -1.063229 -2.7447599 -198.12696 0 933500 -198.1271 -198.1271 0.23723417 1.4010394 2.7940785 -3.4834154 -198.1271 0 933600 -198.12711 -198.12711 -0.21356533 -0.27357272 -0.22851529 -0.13860799 -198.12711 0 933700 -198.12711 -198.12711 -0.011662335 0.087021626 -0.0072874205 -0.11472121 -198.12711 0 933800 -198.12711 -198.12711 0.052394302 0.020946814 0.10000842 0.036227671 -198.12711 0 933900 -198.12711 -198.12711 0.0035177992 0.016456652 -0.000359378 -0.0055438765 -198.12711 0 934000 -198.12711 -198.12711 0.001419776 0.0033700833 -0.0019121449 0.0028013897 -198.12711 0 934100 -198.12711 -198.12711 3.3905534e-05 -1.8319225e-06 5.3595716e-05 4.9952807e-05 -198.12711 0 934200 -198.12711 -198.12711 6.9605686e-09 2.1290484e-08 -4.0180227e-09 3.6092448e-09 -198.12711 0 934297 -198.12711 -198.12711 1.0869062e-11 1.7712217e-10 2.3470803e-10 -3.7922301e-10 -198.12711 0 Loop time of 15.9606 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125151248 -198.127111323 -198.127111323 Force two-norm initial, final = 0.507725 6.17267e-12 Force max component initial, final = 0.468777 1.74389e-12 Final line search alpha, max atom move = 1 1.74389e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 87.82 Neigh | 0.78677 | 0.78677 | 0.78677 | 0.0 | 4.93 Comm | 0.2277 | 0.2277 | 0.2277 | 0.0 | 1.43 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.14 Other | | 0.9059 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23480 ave 23480 max 23480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23480 Ave neighs/atom = 202.414 Neighbor list builds = 149 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934297 -198.05021 -198.05021 46.112967 -17.241076 -40.373647 195.95362 -198.05021 0 934300 -198.05101 -198.05101 88.105219 -39.16097 43.661616 259.81501 -198.05101 0 934400 -198.05313 -198.05313 0.44423422 -0.12585357 -0.94563094 2.4041872 -198.05313 0 934500 -198.05318 -198.05318 -0.14765729 -0.15916261 0.041092286 -0.32490154 -198.05318 0 934600 -198.05319 -198.05319 0.18847543 0.046072492 0.054610271 0.46474353 -198.05319 0 934700 -198.05319 -198.05319 -0.073132785 -0.11737135 -0.10494867 0.0029216594 -198.05319 0 934800 -198.05319 -198.05319 -0.0016957163 -0.00050681418 0.002560585 -0.0071409198 -198.05319 0 934900 -198.05319 -198.05319 6.0465039e-05 0.00027267872 7.2006846e-05 -0.00016329045 -198.05319 0 935000 -198.05319 -198.05319 -2.5142228e-05 -1.6922695e-05 -1.4237665e-05 -4.4266323e-05 -198.05319 0 935100 -198.05319 -198.05319 -1.0925819e-08 7.9463964e-08 -1.4379831e-07 3.1556892e-08 -198.05319 0 935157 -198.05319 -198.05319 1.8014759e-09 3.045471e-08 -2.1195477e-08 -3.8548053e-09 -198.05319 0 Loop time of 15.194 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.05020724 -198.053188342 -198.053188342 Force two-norm initial, final = 0.655449 1.20604e-10 Force max component initial, final = 0.628903 9.7785e-11 Final line search alpha, max atom move = 1 9.7785e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.181 | 13.181 | 13.181 | 0.0 | 86.75 Neigh | 1.0674 | 1.0674 | 1.0674 | 0.0 | 7.03 Comm | 0.2572 | 0.2572 | 0.2572 | 0.0 | 1.69 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 0.01 Other | | 0.6856 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935157 -197.96913 -197.96913 37.442544 -37.5895 -36.926167 186.8433 -197.96913 0 935200 -197.97224 -197.97224 -5.1347726 -20.048891 -0.28356404 4.9281373 -197.97224 0 935300 -197.97256 -197.97256 6.3164473 1.5973305 1.5823724 15.769639 -197.97256 0 935400 -197.97261 -197.97261 5.2109864 4.2517308 1.0036245 10.377604 -197.97261 0 935500 -197.97263 -197.97263 -3.3562374 -3.8845849 -5.0603938 -1.1237336 -197.97263 0 935600 -197.97264 -197.97264 0.43791787 0.5602632 -0.024714558 0.77820497 -197.97264 0 935700 -197.97264 -197.97264 -0.21994364 -0.40242102 0.27887275 -0.53628264 -197.97264 0 935800 -197.97264 -197.97264 0.083405224 0.29243744 0.11700697 -0.15922874 -197.97264 0 935900 -197.97264 -197.97264 0.032595114 0.18056488 -0.11886795 0.036088414 -197.97264 0 936000 -197.97264 -197.97264 -0.031349662 0.00013042741 -0.15186755 0.057688134 -197.97264 0 936100 -197.97264 -197.97264 -0.024298719 -0.03798768 -0.0049996745 -0.029908802 -197.97264 0 936200 -197.97264 -197.97264 -0.0026644424 -0.0031168518 0.00051269275 -0.005389168 -197.97264 0 936202 -197.97264 -197.97264 0.0053580538 0.0051752452 0.0027260185 0.0081728976 -197.97264 0 Loop time of 19.208 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.969130218 -197.97264124 -197.97264124 Force two-norm initial, final = 0.636197 3.44962e-05 Force max component initial, final = 0.59984 2.62331e-05 Final line search alpha, max atom move = 1 2.62331e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.712 | 15.712 | 15.712 | 0.0 | 81.80 Neigh | 2.1271 | 2.1271 | 2.1271 | 0.0 | 11.07 Comm | 0.41925 | 0.41925 | 0.41925 | 0.0 | 2.18 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0024953 | 0.0024953 | 0.0024953 | 0.0 | 0.01 Other | | 0.947 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 406 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936202 -197.88697 -197.88697 41.156794 -54.498105 -30.119654 208.08814 -197.88697 0 936300 -197.89043 -197.89043 -2.1307835 -5.1782145 -2.973691 1.7595551 -197.89043 0 936400 -197.89059 -197.89059 3.727794 4.4645803 3.555872 3.1629298 -197.89059 0 936500 -197.8906 -197.8906 2.3411572 2.8008958 2.1602264 2.0623494 -197.8906 0 936600 -197.89061 -197.89061 0.1349302 0.086579662 0.077207608 0.24100332 -197.89061 0 936700 -197.89061 -197.89061 0.013073466 0.028704247 0.015238993 -0.0047228406 -197.89061 0 936800 -197.89061 -197.89061 -0.0023362516 -0.0032575425 0.0011057417 -0.004856954 -197.89061 0 936871 -197.89061 -197.89061 0.000431673 0.00021871487 0.00056723646 0.00050906765 -197.89061 0 Loop time of 12.7192 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.886967419 -197.890606161 -197.890606161 Force two-norm initial, final = 0.710211 2.75343e-06 Force max component initial, final = 0.668298 1.8224e-06 Final line search alpha, max atom move = 1 1.8224e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 79.50 Neigh | 1.6438 | 1.6438 | 1.6438 | 0.0 | 12.92 Comm | 0.31346 | 0.31346 | 0.31346 | 0.0 | 2.46 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.6489 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 340 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936871 -197.8069 -197.8069 46.470516 -52.783407 -21.290889 213.48584 -197.8069 0 936900 -197.8102 -197.8102 2.4580984 -1.4972172 6.9768838 1.8946285 -197.8102 0 937000 -197.81047 -197.81047 4.6648167 3.8482801 1.6050146 8.5411555 -197.81047 0 937100 -197.81051 -197.81051 5.1471359 5.3225437 5.7087847 4.4100792 -197.81051 0 937200 -197.81052 -197.81052 -0.20511309 -0.41245472 -0.37505937 0.1721748 -197.81052 0 937300 -197.81052 -197.81052 -0.022707391 -0.0083436037 -0.036670488 -0.023108083 -197.81052 0 937400 -197.81052 -197.81052 -0.039624896 -0.043185469 -0.058927997 -0.016761222 -197.81052 0 937500 -197.81052 -197.81052 0.034774081 -0.013371566 0.086282083 0.031411726 -197.81052 0 937600 -197.81052 -197.81052 -0.0019452921 3.2029621e-05 -0.0029067499 -0.0029611561 -197.81052 0 937658 -197.81052 -197.81052 -0.00010360316 -5.3436015e-05 -0.00011655108 -0.00014082238 -197.81052 0 Loop time of 14.4021 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 = -197.806900239 -197.810517971 -197.810517971 Force two-norm initial, final = 0.722168 9.34526e-07 Force max component initial, final = 0.685879 4.52338e-07 Final line search alpha, max atom move = 1 4.52338e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.945 | 11.945 | 11.945 | 0.0 | 82.94 Neigh | 1.2906 | 1.2906 | 1.2906 | 0.0 | 8.96 Comm | 0.3358 | 0.3358 | 0.3358 | 0.0 | 2.33 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.15 Other | | 0.8082 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 292 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937658 -197.80458 -197.80458 8.5025257 8.8219979 -5.0840562 21.769635 -197.80458 0 937700 -197.80461 -197.80461 -1.7753591 -2.2681671 -2.561401 -0.49650904 -197.80461 0 937800 -197.80461 -197.80461 0.057131385 0.127178 0.13878061 -0.09456446 -197.80461 0 937900 -197.80461 -197.80461 -0.007223627 0.084788095 -0.18202426 0.075565282 -197.80461 0 938000 -197.80461 -197.80461 0.011503371 0.020948427 -0.013575807 0.027137493 -197.80461 0 938100 -197.80461 -197.80461 0.00085901143 0.0061131879 -0.0028126962 -0.00072345738 -197.80461 0 938200 -197.80461 -197.80461 7.9210658e-05 1.8491194e-05 0.00032043222 -0.00010129144 -197.80461 0 938288 -197.80461 -197.80461 5.1394275e-06 5.9761114e-06 6.1991976e-06 3.2429736e-06 -197.80461 0 Loop time of 10.4377 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.804578275 -197.804610981 -197.804610981 Force two-norm initial, final = 0.0780806 4.07235e-08 Force max component initial, final = 0.0699661 1.99254e-08 Final line search alpha, max atom move = 1 1.99254e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.55 | 9.55 | 9.55 | 0.0 | 91.49 Neigh | 0.13904 | 0.13904 | 0.13904 | 0.0 | 1.33 Comm | 0.25725 | 0.25725 | 0.25725 | 0.0 | 2.46 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.4898 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 938288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938288 -197.72513 -197.72513 35.943488 -65.259874 -19.476757 192.56709 -197.72513 0 938300 -197.7274 -197.7274 7.1074321 4.5061162 10.677822 6.1383587 -197.7274 0 938400 -197.72802 -197.72802 2.3697788 1.1176131 -0.49357954 6.4853028 -197.72802 0 938500 -197.72806 -197.72806 2.2120963 2.665174 1.7746884 2.1964265 -197.72806 0 938600 -197.72806 -197.72806 -0.29589212 -1.0023977 -0.32701256 0.4417339 -197.72806 0 938700 -197.72806 -197.72806 0.35598062 0.32965053 0.23286896 0.50542236 -197.72806 0 938800 -197.72806 -197.72806 -0.014054961 -0.00800586 -0.011680308 -0.022478716 -197.72806 0 938900 -197.72806 -197.72806 0.0020751046 0.00077579183 0.0011153801 0.0043341417 -197.72806 0 939000 -197.72806 -197.72806 8.0572099e-06 -1.1012775e-05 9.9706591e-07 3.4187339e-05 -197.72806 0 939100 -197.72806 -197.72806 3.9924265e-08 -9.0775997e-07 6.5094304e-07 3.7658973e-07 -197.72806 0 939112 -197.72806 -197.72806 -6.7418449e-06 -7.2898147e-06 -6.131496e-06 -6.804224e-06 -197.72806 0 Loop time of 14.8246 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.725127045 -197.728063521 -197.728063521 Force two-norm initial, final = 0.668398 3.77365e-08 Force max component initial, final = 0.618932 2.34422e-08 Final line search alpha, max atom move = 1 2.34422e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 84.33 Neigh | 1.1378 | 1.1378 | 1.1378 | 0.0 | 7.68 Comm | 0.34839 | 0.34839 | 0.34839 | 0.0 | 2.35 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 0.8348 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 260 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939112 -197.65508 -197.65508 33.62109 -62.918979 -14.159369 177.94162 -197.65508 0 939200 -197.65748 -197.65748 -2.6789381 -3.0331834 -16.343053 11.339422 -197.65748 0 939300 -197.65752 -197.65752 -1.8744374 -2.6821899 -1.7238409 -1.2172814 -197.65752 0 939400 -197.65752 -197.65752 -0.12512636 -0.086266031 -0.19126461 -0.097848447 -197.65752 0 939500 -197.65752 -197.65752 0.06543145 0.041020459 0.054165458 0.10110843 -197.65752 0 939600 -197.65752 -197.65752 0.01904237 -0.0014121553 0.054062298 0.0044769668 -197.65752 0 939700 -197.65752 -197.65752 0.042141164 0.016731624 0.092725417 0.01696645 -197.65752 0 939800 -197.65752 -197.65752 0.0098061907 -0.0096293691 0.016593566 0.022454375 -197.65752 0 939886 -197.65752 -197.65752 -6.8803488e-05 6.2842372e-05 -0.0002148965 -5.4356337e-05 -197.65752 0 Loop time of 13.5622 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655082449 -197.65752248 -197.65752248 Force two-norm initial, final = 0.619173 1.68605e-06 Force max component initial, final = 0.572078 6.91024e-07 Final line search alpha, max atom move = 1 6.91024e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 85.44 Neigh | 0.87917 | 0.87917 | 0.87917 | 0.0 | 6.48 Comm | 0.24212 | 0.24212 | 0.24212 | 0.0 | 1.79 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.16 Other | | 0.8303 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939886 -197.59316 -197.59316 24.211007 -67.749579 -10.223763 150.60636 -197.59316 0 939900 -197.59459 -197.59459 -16.78358 -36.599796 16.479792 -30.230736 -197.59459 0 940000 -197.5949 -197.5949 -5.2247664 -1.2083649 -9.994422 -4.4715124 -197.5949 0 940100 -197.59494 -197.59494 1.164845 2.7254877 -2.1379585 2.9070057 -197.59494 0 940200 -197.59495 -197.59495 3.2065217 4.2605498 2.4122811 2.9467341 -197.59495 0 940300 -197.59495 -197.59495 -0.96332467 -0.41699224 -0.5466025 -1.9263793 -197.59495 0 940400 -197.59495 -197.59495 -0.064075301 -0.093252137 -0.11239257 0.0134188 -197.59495 0 940500 -197.59495 -197.59495 0.0025213329 0.009397207 0.0026529742 -0.0044861825 -197.59495 0 940514 -197.59495 -197.59495 -0.00073244924 0.00090507163 7.4587909e-05 -0.0031770073 -197.59495 0 Loop time of 11.8219 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.593161505 -197.594950332 -197.594950332 Force two-norm initial, final = 0.541206 1.82827e-05 Force max component initial, final = 0.48432 1.02151e-05 Final line search alpha, max atom move = 1 1.02151e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5471 | 9.5471 | 9.5471 | 0.0 | 80.76 Neigh | 1.4233 | 1.4233 | 1.4233 | 0.0 | 12.04 Comm | 0.2681 | 0.2681 | 0.2681 | 0.0 | 2.27 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.5816 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 298 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940514 -197.54141 -197.54141 10.395211 -61.763013 -15.970756 108.9194 -197.54141 0 940600 -197.54253 -197.54253 -6.0827392 -7.8860525 -5.1846957 -5.1774693 -197.54253 0 940700 -197.54257 -197.54257 0.22976295 0.64170558 1.7172665 -1.6696832 -197.54257 0 940800 -197.54258 -197.54258 0.29035168 0.40001964 0.26992039 0.20111502 -197.54258 0 940900 -197.54259 -197.54259 -0.41408553 -1.0004714 -0.0072216127 -0.23456358 -197.54259 0 941000 -197.54259 -197.54259 -0.00066272431 -0.0089519892 -0.012159907 0.019123723 -197.54259 0 941100 -197.54259 -197.54259 0.020325015 0.024058679 0.042936285 -0.0060199181 -197.54259 0 941200 -197.54259 -197.54259 0.00064255375 -0.0013221173 0.0024712116 0.000778567 -197.54259 0 941300 -197.54259 -197.54259 9.2313993e-06 -7.0125925e-05 6.4265691e-05 3.3554432e-05 -197.54259 0 941400 -197.54259 -197.54259 -3.7355089e-12 -2.8879663e-08 1.0238474e-08 1.8629982e-08 -197.54259 0 941500 -197.54259 -197.54259 4.3896656e-10 5.2767243e-10 1.0417491e-09 -2.5252183e-10 -197.54259 0 941527 -197.54259 -197.54259 -1.657436e-09 -2.2140539e-09 -2.2276865e-09 -5.3056759e-10 -197.54259 0 Loop time of 17.7487 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.541411046 -197.542585714 -197.542585714 Force two-norm initial, final = 0.413789 1.10866e-11 Force max component initial, final = 0.350333 7.16595e-12 Final line search alpha, max atom move = 1 7.16595e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.292 | 15.292 | 15.292 | 0.0 | 86.16 Neigh | 1.0624 | 1.0624 | 1.0624 | 0.0 | 5.99 Comm | 0.42851 | 0.42851 | 0.42851 | 0.0 | 2.41 Output | 0.016654 | 0.016654 | 0.016654 | 0.0 | 0.09 Modify | 0.018683 | 0.018683 | 0.018683 | 0.0 | 0.11 Other | | 0.9305 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941527 -197.50159 -197.50159 4.4717694 -51.586049 -13.896244 78.897602 -197.50159 0 941600 -197.5022 -197.5022 0.94689296 5.4417273 -2.0781591 -0.52288929 -197.5022 0 941700 -197.50221 -197.50221 -3.0935799 -3.2810467 -2.0860947 -3.9135983 -197.50221 0 941800 -197.50221 -197.50221 0.06844489 0.026905681 -0.0085275232 0.18695651 -197.50221 0 941900 -197.50221 -197.50221 0.095429608 0.48295421 -0.22032134 0.023655959 -197.50221 0 942000 -197.50221 -197.50221 -0.0035253338 0.012709691 -0.017145413 -0.0061402795 -197.50221 0 942010 -197.50221 -197.50221 -0.0067016281 -0.011750335 -0.0027025908 -0.0056519584 -197.50221 0 Loop time of 8.43913 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.501593028 -197.502212989 -197.502212989 Force two-norm initial, final = 0.312458 5.13611e-05 Force max component initial, final = 0.253806 3.78078e-05 Final line search alpha, max atom move = 1 3.78078e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3151 | 7.3151 | 7.3151 | 0.0 | 86.68 Neigh | 0.4947 | 0.4947 | 0.4947 | 0.0 | 5.86 Comm | 0.23893 | 0.23893 | 0.23893 | 0.0 | 2.83 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.25 Other | | 0.3688 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 942010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942010 -197.47377 -197.47377 16.713713 -19.90197 0.61049656 69.432612 -197.47377 0 942100 -197.47416 -197.47416 -0.29833616 -1.6893148 -0.12348817 0.91779452 -197.47416 0 942200 -197.47416 -197.47416 -0.056702701 -0.15282702 -0.16631439 0.14903331 -197.47416 0 942300 -197.47416 -197.47416 -0.19324107 -0.086307724 -0.1060168 -0.38739869 -197.47416 0 942400 -197.47416 -197.47416 -0.10610362 -0.15671709 -0.4798973 0.31830352 -197.47416 0 942500 -197.47416 -197.47416 -0.042400072 -0.042577121 -0.011935248 -0.072687845 -197.47416 0 942600 -197.47416 -197.47416 0.010768656 0.028448749 -0.078333871 0.082191089 -197.47416 0 942700 -197.47416 -197.47416 -0.027351711 -0.097482229 0.0080575821 0.0073695147 -197.47416 0 942800 -197.47416 -197.47416 0.011109872 0.010977797 0.018483737 0.0038680829 -197.47416 0 942900 -197.47416 -197.47416 0.0005933754 0.0099557938 -0.007537145 -0.00063852261 -197.47416 0 943000 -197.47416 -197.47416 -0.0070655195 -0.010047991 -0.0048993604 -0.0062492069 -197.47416 0 943100 -197.47416 -197.47416 0.0010743002 0.0020503119 0.0042496567 -0.0030770681 -197.47416 0 943200 -197.47416 -197.47416 3.4715234e-06 -1.7506131e-05 1.0725225e-05 1.7195476e-05 -197.47416 0 943241 -197.47416 -197.47416 -5.0314276e-05 -4.7628628e-05 -4.740427e-05 -5.5909929e-05 -197.47416 0 Loop time of 20.2815 on 1 procs for 1231 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.473774779 -197.47416472 -197.47416472 Force two-norm initial, final = 0.23682 2.88782e-07 Force max component initial, final = 0.223373 1.79865e-07 Final line search alpha, max atom move = 1 1.79865e-07 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.477 | 18.477 | 18.477 | 0.0 | 91.10 Neigh | 0.2268 | 0.2268 | 0.2268 | 0.0 | 1.12 Comm | 0.41385 | 0.41385 | 0.41385 | 0.0 | 2.04 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.023023 | 0.023023 | 0.023023 | 0.0 | 0.11 Other | | 1.14 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 943241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943241 -197.45862 -197.45862 10.740982 -18.055421 5.4045256 44.873843 -197.45862 0 943300 -197.45875 -197.45875 3.2675681 2.4522896 0.11600349 7.2344114 -197.45875 0 943400 -197.45876 -197.45876 0.20730698 0.28711825 0.35118447 -0.016381781 -197.45876 0 943500 -197.45876 -197.45876 -0.15775314 -0.069446766 -0.053050459 -0.3507622 -197.45876 0 943600 -197.45876 -197.45876 0.066385455 0.134955 0.09882773 -0.034626365 -197.45876 0 943700 -197.45876 -197.45876 -0.0040407221 -0.0040175974 -0.003926439 -0.0041781299 -197.45876 0 943781 -197.45876 -197.45876 0.00082154399 0.00091779245 0.00060245468 0.00094438485 -197.45876 0 Loop time of 9.37418 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 = -197.458618583 -197.458759342 -197.458759342 Force two-norm initial, final = 0.15838 4.71264e-06 Force max component initial, final = 0.144383 3.03853e-06 Final line search alpha, max atom move = 1 3.03853e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.143 | 8.143 | 8.143 | 0.0 | 86.87 Neigh | 0.55777 | 0.55777 | 0.55777 | 0.0 | 5.95 Comm | 0.22934 | 0.22934 | 0.22934 | 0.0 | 2.45 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.01 Other | | 0.4428 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 943781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943781 -197.45726 -197.45726 -5.2494699 -10.752295 0.016696717 -5.0128111 -197.45726 0 943800 -197.45726 -197.45726 -0.35857036 -0.32001957 -0.65277658 -0.10291492 -197.45726 0 943900 -197.45726 -197.45726 -0.01063585 0.01013715 -0.020800184 -0.021244516 -197.45726 0 944000 -197.45726 -197.45726 -0.00070855673 -0.00095277478 -0.00037430851 -0.0007985869 -197.45726 0 944100 -197.45726 -197.45726 -1.7442647e-05 -0.00013685205 0.00012487899 -4.0354876e-05 -197.45726 0 944200 -197.45726 -197.45726 8.5552561e-09 3.1946577e-08 -3.4203523e-08 2.7922715e-08 -197.45726 0 944300 -197.45726 -197.45726 -8.4147345e-09 -4.8613167e-09 -6.2757423e-09 -1.4107144e-08 -197.45726 0 944400 -197.45726 -197.45726 -7.3250001e-09 -8.396856e-09 -9.3295618e-09 -4.2485825e-09 -197.45726 0 944442 -197.45726 -197.45726 5.5295365e-10 6.2314742e-10 -9.3942164e-10 1.9751352e-09 -197.45726 0 Loop time of 10.7885 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 = -197.457256379 -197.457261627 -197.457261627 Force two-norm initial, final = 0.0386532 8.2281e-12 Force max component initial, final = 0.0345987 6.35544e-12 Final line search alpha, max atom move = 1 6.35544e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9282 | 9.9282 | 9.9282 | 0.0 | 92.03 Neigh | 0.023612 | 0.023612 | 0.023612 | 0.0 | 0.22 Comm | 0.20768 | 0.20768 | 0.20768 | 0.0 | 1.92 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.01 Other | | 0.6273 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 944442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944442 -197.46991 -197.46991 -0.31426783 27.532731 -6.8335135 -21.642021 -197.46991 0 944500 -197.47001 -197.47001 -0.56792278 -1.3260432 -1.075392 0.69766686 -197.47001 0 944600 -197.47002 -197.47002 -0.11557244 -0.35968047 0.25401417 -0.24105102 -197.47002 0 944700 -197.47003 -197.47003 0.3628192 0.50803157 0.25973325 0.32069279 -197.47003 0 944800 -197.47003 -197.47003 0.043219112 -0.0034316633 0.094535297 0.038553702 -197.47003 0 944900 -197.47003 -197.47003 -0.0052263041 -0.065926342 0.014741942 0.035505487 -197.47003 0 945000 -197.47003 -197.47003 2.3325006e-05 -0.00046519753 0.0004173276 0.00011784495 -197.47003 0 945100 -197.47003 -197.47003 1.1176203e-05 5.0629039e-06 -3.1219845e-05 5.9685551e-05 -197.47003 0 945200 -197.47003 -197.47003 4.1312143e-05 9.7596531e-05 3.6330944e-05 -9.9910447e-06 -197.47003 0 945203 -197.47003 -197.47003 -9.1519453e-07 -1.1131764e-06 -8.9476349e-07 -7.3764368e-07 -197.47003 0 Loop time of 12.618 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.469907841 -197.470032818 -197.470032818 Force two-norm initial, final = 0.116708 2.21915e-08 Force max component initial, final = 0.0885918 5.29889e-09 Final line search alpha, max atom move = 1 5.29889e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 91.95 Neigh | 0.16282 | 0.16282 | 0.16282 | 0.0 | 1.29 Comm | 0.17872 | 0.17872 | 0.17872 | 0.0 | 1.42 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.6719 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 945203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945203 -197.49516 -197.49516 -18.190386 23.865955 -1.4733085 -76.963805 -197.49516 0 945300 -197.49551 -197.49551 -0.21761265 -0.90033734 0.3387702 -0.091270817 -197.49551 0 945400 -197.49551 -197.49551 -0.68698604 -0.41697889 -0.28444606 -1.3595332 -197.49551 0 945500 -197.49551 -197.49551 0.48050692 0.35634033 0.53088638 0.55429406 -197.49551 0 945600 -197.49551 -197.49551 -0.075933084 0.062800435 -0.13459475 -0.15600494 -197.49551 0 945700 -197.49551 -197.49551 -0.0064735239 -0.02001393 -0.0015939418 0.0021873005 -197.49551 0 945744 -197.49551 -197.49551 -0.0027346186 -0.0038744711 0.00055430815 -0.0048836929 -197.49551 0 Loop time of 9.22204 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.495159947 -197.495514086 -197.495514086 Force two-norm initial, final = 0.262498 2.0485e-05 Force max component initial, final = 0.247638 1.57143e-05 Final line search alpha, max atom move = 1 1.57143e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3182 | 8.3182 | 8.3182 | 0.0 | 90.20 Neigh | 0.27791 | 0.27791 | 0.27791 | 0.0 | 3.01 Comm | 0.18591 | 0.18591 | 0.18591 | 0.0 | 2.02 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.01 Other | | 0.4386 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 Neighbor list builds = 65 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 : 945744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945744 -197.53196 -197.53196 -17.178865 34.962123 11.808013 -98.306732 -197.53196 0 945800 -197.5326 -197.5326 6.6761282 15.529217 8.0451592 -3.5459919 -197.5326 0 945900 -197.53264 -197.53264 0.13429082 1.2812054 0.23394999 -1.1122829 -197.53264 0 946000 -197.53264 -197.53264 -0.013194492 -0.044280689 -0.045152798 0.049850012 -197.53264 0 946100 -197.53264 -197.53264 0.036715764 0.04643913 0.040635968 0.023072195 -197.53264 0 946200 -197.53264 -197.53264 -2.6001072e-05 -0.0021474174 0.00010624021 0.0019631739 -197.53264 0 946300 -197.53264 -197.53264 5.8659569e-09 7.3628441e-06 -4.5730914e-06 -2.7721548e-06 -197.53264 0 946383 -197.53264 -197.53264 2.7257242e-10 -4.6725009e-08 5.4433468e-08 -6.8907422e-09 -197.53264 0 Loop time of 11.1426 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.531956198 -197.532639743 -197.532639743 Force two-norm initial, final = 0.342682 3.03259e-10 Force max component initial, final = 0.316266 1.75097e-10 Final line search alpha, max atom move = 1 1.75097e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6288 | 9.6288 | 9.6288 | 0.0 | 86.41 Neigh | 0.68332 | 0.68332 | 0.68332 | 0.0 | 6.13 Comm | 0.15863 | 0.15863 | 0.15863 | 0.0 | 1.42 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.01 Other | | 0.6702 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946383 -197.58001 -197.58001 -19.075296 49.648039 11.404841 -118.27877 -197.58001 0 946400 -197.5809 -197.5809 -0.30056223 -15.184925 0.45455835 13.82868 -197.5809 0 946500 -197.58111 -197.58111 -5.8226127 -8.15286 -6.0530881 -3.26189 -197.58111 0 946600 -197.58112 -197.58112 -0.25870454 -0.17114078 -0.17259861 -0.43237423 -197.58112 0 946700 -197.58112 -197.58112 -0.56661797 -0.76145645 -0.58881694 -0.34958053 -197.58112 0 946800 -197.58112 -197.58112 -0.027064958 0.030504998 -0.025631148 -0.086068725 -197.58112 0 946900 -197.58112 -197.58112 0.0091616344 0.019046932 0.030435606 -0.021997635 -197.58112 0 947000 -197.58112 -197.58112 0.0029209657 0.0090316147 0.011633879 -0.011902597 -197.58112 0 947100 -197.58112 -197.58112 -0.00084599044 -0.0015169897 -0.00077829574 -0.00024268588 -197.58112 0 947126 -197.58112 -197.58112 9.484084e-05 0.0010007298 0.0030189252 -0.0037351324 -197.58112 0 Loop time of 13.1708 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.580009055 -197.581120227 -197.581120227 Force two-norm initial, final = 0.421041 3.35926e-05 Force max component initial, final = 0.380463 1.20161e-05 Final line search alpha, max atom move = 1 1.20161e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 85.76 Neigh | 1.0502 | 1.0502 | 1.0502 | 0.0 | 7.97 Comm | 0.21751 | 0.21751 | 0.21751 | 0.0 | 1.65 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.6055 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 204 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947126 -197.63831 -197.63831 -26.415022 57.093403 7.0202836 -143.35875 -197.63831 0 947200 -197.63994 -197.63994 1.8361784 -0.9984738 -0.19816274 6.7051718 -197.63994 0 947300 -197.63998 -197.63998 -0.52973034 -0.54112645 -0.42341269 -0.62465187 -197.63998 0 947400 -197.63998 -197.63998 -0.07635616 -0.081198721 -0.053882911 -0.093986849 -197.63998 0 947500 -197.63998 -197.63998 0.00021423444 -0.00052301261 0.00040447298 0.00076124295 -197.63998 0 947600 -197.63998 -197.63998 -1.7769573e-05 3.3547093e-05 2.6350187e-05 -0.000113206 -197.63998 0 947700 -197.63998 -197.63998 -2.4222976e-07 -3.9806965e-06 1.8464998e-06 1.4075073e-06 -197.63998 0 947800 -197.63998 -197.63998 -5.0291765e-07 -2.4777766e-07 -3.1747968e-07 -9.434956e-07 -197.63998 0 947900 -197.63998 -197.63998 3.7475298e-08 -5.1549786e-08 4.6889916e-08 1.1708576e-07 -197.63998 0 947974 -197.63998 -197.63998 2.198407e-09 4.6560292e-09 2.3030159e-09 -3.638242e-10 -197.63998 0 Loop time of 14.7931 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 = -197.638313444 -197.639981037 -197.639981037 Force two-norm initial, final = 0.505191 1.71382e-11 Force max component initial, final = 0.46106 1.49681e-11 Final line search alpha, max atom move = 1 1.49681e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 87.08 Neigh | 0.70687 | 0.70687 | 0.70687 | 0.0 | 4.78 Comm | 0.34749 | 0.34749 | 0.34749 | 0.0 | 2.35 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.01 Other | | 0.8547 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947974 -197.70556 -197.70556 -29.980085 63.736621 9.5728236 -163.2497 -197.70556 0 948000 -197.70754 -197.70754 -7.2944159 7.8642383 1.5822401 -31.329726 -197.70754 0 948100 -197.70776 -197.70776 1.0579884 1.1099369 1.7988799 0.26514842 -197.70776 0 948200 -197.70778 -197.70778 -0.36871446 -0.41153331 -0.37639411 -0.31821595 -197.70778 0 948300 -197.70778 -197.70778 -0.11730692 -0.080655699 -0.082655728 -0.18860935 -197.70778 0 948400 -197.70778 -197.70778 -0.0023543527 -2.1846707e-05 0.0061261584 -0.01316737 -197.70778 0 948500 -197.70778 -197.70778 -2.3147026e-05 0.0007119066 0.00085321322 -0.0016345609 -197.70778 0 948600 -197.70778 -197.70778 2.5600109e-06 -8.6142606e-07 -3.6969383e-06 1.2238397e-05 -197.70778 0 948700 -197.70778 -197.70778 -4.6092342e-08 -3.9294769e-06 1.8669862e-06 1.9242137e-06 -197.70778 0 948800 -197.70778 -197.70778 -1.0585883e-09 -3.6637957e-10 -1.1632187e-09 -1.6461665e-09 -197.70778 0 948900 -197.70778 -197.70778 2.2965676e-10 3.4481385e-09 -2.0651139e-09 -6.9405432e-10 -197.70778 0 948910 -197.70778 -197.70778 4.8922959e-10 7.7864428e-11 4.0577506e-10 9.8404928e-10 -197.70778 0 Loop time of 16.4145 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705557363 -197.707778673 -197.707778673 Force two-norm initial, final = 0.574075 3.78709e-12 Force max component initial, final = 0.524916 3.16464e-12 Final line search alpha, max atom move = 1 3.16464e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.264 | 14.264 | 14.264 | 0.0 | 86.90 Neigh | 0.89967 | 0.89967 | 0.89967 | 0.0 | 5.48 Comm | 0.29352 | 0.29352 | 0.29352 | 0.0 | 1.79 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.14 Other | | 0.9343 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 208 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948910 -197.77996 -197.77996 -32.67265 66.207318 13.695184 -177.92045 -197.77996 0 949000 -197.78264 -197.78264 1.3979132 1.7856986 -2.2778326 4.6858736 -197.78264 0 949100 -197.7827 -197.7827 -0.4069342 1.7862858 0.24505622 -3.2521446 -197.7827 0 949200 -197.7827 -197.7827 0.047592477 0.084325672 -0.059930899 0.11838266 -197.7827 0 949300 -197.7827 -197.7827 -0.078722584 -0.021255937 -0.10896999 -0.10594182 -197.7827 0 949400 -197.7827 -197.7827 -0.073768746 -0.11884887 0.015817114 -0.11827449 -197.7827 0 949500 -197.7827 -197.7827 -0.0064289174 0.015963341 -0.013966807 -0.021283286 -197.7827 0 949600 -197.7827 -197.7827 -8.9030645e-05 -0.0007522289 0.0018953679 -0.0014102309 -197.7827 0 949700 -197.7827 -197.7827 0.00054146286 0.0012960213 0.0013354575 -0.0010070902 -197.7827 0 949800 -197.7827 -197.7827 -0.00010994554 0.000398334 0.00027397436 -0.001002145 -197.7827 0 949900 -197.7827 -197.7827 -5.7925096e-05 8.0909832e-06 -4.7076577e-06 -0.00017715861 -197.7827 0 950000 -197.7827 -197.7827 -4.745956e-06 1.162275e-05 1.6289495e-05 -4.2150113e-05 -197.7827 0 950100 -197.7827 -197.7827 6.5551193e-10 2.9525995e-09 2.1167688e-09 -3.1028325e-09 -197.7827 0 950200 -197.7827 -197.7827 -2.3367392e-09 1.0268642e-09 -4.1620484e-09 -3.8750335e-09 -197.7827 0 950294 -197.7827 -197.7827 3.8401833e-10 3.0992152e-10 5.2819263e-10 3.1394085e-10 -197.7827 0 Loop time of 23.5483 on 1 procs for 1384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.779960907 -197.782699663 -197.782699663 Force two-norm initial, final = 0.622696 3.20462e-12 Force max component initial, final = 0.571948 1.69754e-12 Final line search alpha, max atom move = 1 1.69754e-12 Iterations, force evaluations = 1384 2767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.799 | 20.799 | 20.799 | 0.0 | 88.33 Neigh | 0.80009 | 0.80009 | 0.80009 | 0.0 | 3.40 Comm | 0.55861 | 0.55861 | 0.55861 | 0.0 | 2.37 Output | 0.016787 | 0.016787 | 0.016787 | 0.0 | 0.07 Modify | 0.0033991 | 0.0033991 | 0.0033991 | 0.0 | 0.01 Other | | 1.37 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950294 -197.8598 -197.8598 -46.74372 54.616709 22.099481 -216.94735 -197.8598 0 950300 -197.86196 -197.86196 -5.4979623 2.1061131 -25.014736 6.4147357 -197.86196 0 950400 -197.8633 -197.8633 2.3858588 2.902538 2.8304456 1.4245929 -197.8633 0 950500 -197.86332 -197.86332 -0.5732678 -0.33481717 -0.6942945 -0.69069172 -197.86332 0 950600 -197.86333 -197.86333 1.6296357 2.5681547 1.0353697 1.2853828 -197.86333 0 950700 -197.86333 -197.86333 0.15023644 0.20473659 0.047340211 0.1986325 -197.86333 0 950800 -197.86333 -197.86333 9.6869035e-05 0.0008142403 0.00036200095 -0.00088563415 -197.86333 0 950900 -197.86333 -197.86333 -3.691961e-05 -0.00012096211 8.8445846e-05 -7.8242564e-05 -197.86333 0 950988 -197.86333 -197.86333 -4.1917239e-08 3.0558748e-07 3.6840745e-07 -7.9974664e-07 -197.86333 0 Loop time of 12.3264 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.859797316 -197.863328981 -197.863328981 Force two-norm initial, final = 0.733104 6.59067e-09 Force max component initial, final = 0.697195 2.57069e-09 Final line search alpha, max atom move = 1 2.57069e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 84.12 Neigh | 1.0162 | 1.0162 | 1.0162 | 0.0 | 8.24 Comm | 0.25965 | 0.25965 | 0.25965 | 0.0 | 2.11 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.15 Other | | 0.6635 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950988 -197.94275 -197.94275 -50.555227 43.617076 24.03416 -219.31692 -197.94275 0 951000 -197.94562 -197.94562 -20.925879 -16.691713 9.8042223 -55.890147 -197.94562 0 951100 -197.94661 -197.94661 10.440974 7.5732638 7.8940951 15.855564 -197.94661 0 951200 -197.9467 -197.9467 -5.5061042 -1.4128871 -3.7695519 -11.335873 -197.9467 0 951300 -197.94672 -197.94672 -0.29831351 0.0055511748 -0.11634025 -0.78415145 -197.94672 0 951400 -197.94673 -197.94673 0.37065178 0.41734354 0.59410932 0.10050247 -197.94673 0 951500 -197.94673 -197.94673 -0.1041062 -0.21028992 -0.18269613 0.080667468 -197.94673 0 951600 -197.94673 -197.94673 -0.11146077 -0.038099519 -0.085884029 -0.21039876 -197.94673 0 951700 -197.94673 -197.94673 -0.075579823 -0.24959939 0.024273782 -0.0014138605 -197.94673 0 951800 -197.94673 -197.94673 -0.046654729 -0.067432861 -0.29447503 0.2219437 -197.94673 0 951900 -197.94673 -197.94673 0.001074313 0.0041275822 0.001435788 -0.0023404311 -197.94673 0 952000 -197.94673 -197.94673 -0.004970199 -0.0055591654 -0.0066680002 -0.0026834314 -197.94673 0 952005 -197.94673 -197.94673 0.0045764825 0.0032444964 0.0082328958 0.0022520552 -197.94673 0 Loop time of 18.726 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.942745623 -197.94672786 -197.94672786 Force two-norm initial, final = 0.733804 2.93992e-05 Force max component initial, final = 0.704563 2.64372e-05 Final line search alpha, max atom move = 1 2.64372e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.399 | 15.399 | 15.399 | 0.0 | 82.23 Neigh | 1.946 | 1.946 | 1.946 | 0.0 | 10.39 Comm | 0.44925 | 0.44925 | 0.44925 | 0.0 | 2.40 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.01 Other | | 0.9293 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 390 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952005 -198.02602 -198.02602 -50.45223 25.741478 24.05854 -201.15671 -198.02602 0 952100 -198.02933 -198.02933 -5.7278808 -6.6648625 -2.1120283 -8.4067516 -198.02933 0 952200 -198.02944 -198.02944 3.3444461 3.1159997 1.0660699 5.8512688 -198.02944 0 952300 -198.02949 -198.02949 2.6307553 4.8213878 3.9179672 -0.84708916 -198.02949 0 952400 -198.0295 -198.0295 0.023495202 -0.15796674 0.26183188 -0.033379535 -198.0295 0 952500 -198.02951 -198.02951 0.0078375015 -0.0083172922 0.042106519 -0.010276722 -198.02951 0 952600 -198.02951 -198.02951 -0.055319481 -0.009746646 -0.16245016 0.0062383606 -198.02951 0 952700 -198.02951 -198.02951 -0.018945494 0.0255277 0.00082201467 -0.083186197 -198.02951 0 952800 -198.02951 -198.02951 -5.3959421e-06 2.7636927e-05 -3.636574e-05 -7.4590132e-06 -198.02951 0 952829 -198.02951 -198.02951 3.4329021e-05 2.3814555e-05 1.8067035e-05 6.1105472e-05 -198.02951 0 Loop time of 16.0728 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.026018081 -198.029506066 -198.029506066 Force two-norm initial, final = 0.667833 2.1925e-07 Force max component initial, final = 0.64595 1.9626e-07 Final line search alpha, max atom move = 1 1.9626e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 78.17 Neigh | 2.1028 | 2.1028 | 2.1028 | 0.0 | 13.08 Comm | 0.52275 | 0.52275 | 0.52275 | 0.0 | 3.25 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.14 Other | | 0.8601 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 483 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952829 -198.10411 -198.10411 -45.237524 10.973721 33.926366 -180.61266 -198.10411 0 952900 -198.10696 -198.10696 -5.53915 -6.6013458 -12.501017 2.4849131 -198.10696 0 953000 -198.10707 -198.10707 2.0903595 2.4177445 4.3819795 -0.52864549 -198.10707 0 953100 -198.10708 -198.10708 0.082898946 -0.23814941 0.15236364 0.3344826 -198.10708 0 953200 -198.10708 -198.10708 -0.039725124 0.061515604 -0.0031846165 -0.17750636 -198.10708 0 953300 -198.10708 -198.10708 0.010969701 0.045706293 0.0041459132 -0.016943103 -198.10708 0 953400 -198.10708 -198.10708 -0.0053611037 -0.0049476147 -0.0040686091 -0.0070670872 -198.10708 0 953500 -198.10708 -198.10708 -0.00031891787 -0.0067277157 0.0021939198 0.0035770424 -198.10708 0 953600 -198.10708 -198.10708 -5.7021056e-06 -4.9370998e-06 -5.9190493e-06 -6.2501677e-06 -198.10708 0 953700 -198.10708 -198.10708 -1.4271876e-07 1.5779016e-07 7.4973377e-08 -6.6091982e-07 -198.10708 0 953800 -198.10708 -198.10708 4.9433076e-08 1.6237718e-08 -1.7412684e-09 1.3380278e-07 -198.10708 0 953900 -198.10708 -198.10708 3.2682879e-07 1.3495559e-06 -6.4361464e-08 -3.047081e-07 -198.10708 0 954000 -198.10708 -198.10708 -2.0613328e-09 7.0693571e-09 -3.7391526e-09 -9.514203e-09 -198.10708 0 954027 -198.10708 -198.10708 -6.2465229e-10 -1.3458506e-09 -1.1182545e-10 -4.1628087e-10 -198.10708 0 Loop time of 20.8097 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.104110247 -198.107082735 -198.107082735 Force two-norm initial, final = 0.602474 4.89093e-12 Force max component initial, final = 0.579776 4.31839e-12 Final line search alpha, max atom move = 1 4.31839e-12 Iterations, force evaluations = 1198 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.07 | 18.07 | 18.07 | 0.0 | 86.83 Neigh | 1.1239 | 1.1239 | 1.1239 | 0.0 | 5.40 Comm | 0.45811 | 0.45811 | 0.45811 | 0.0 | 2.20 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0028825 | 0.0028825 | 0.0028825 | 0.0 | 0.01 Other | | 1.155 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 214 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954027 -198.17285 -198.17285 -26.141463 5.8411889 59.227415 -143.49299 -198.17285 0 954100 -198.17485 -198.17485 -3.6623093 -2.9300189 -4.2265546 -3.8303543 -198.17485 0 954200 -198.17493 -198.17493 -0.11438819 0.28519466 0.91074355 -1.5391028 -198.17493 0 954300 -198.17493 -198.17493 -0.13973846 0.0011406346 -0.39828484 -0.022071187 -198.17493 0 954400 -198.17494 -198.17494 -0.025651906 -0.057807528 -0.028025038 0.008876849 -198.17494 0 954500 -198.17494 -198.17494 0.0029363245 0.0045533427 0.002342063 0.0019135676 -198.17494 0 954600 -198.17494 -198.17494 8.8864956e-05 -0.00020968427 -0.00039746776 0.0008737469 -198.17494 0 954700 -198.17494 -198.17494 2.89074e-05 0.00010259522 9.391311e-05 -0.00010978613 -198.17494 0 954800 -198.17494 -198.17494 -1.0075752e-05 -9.9749438e-06 -9.8297686e-06 -1.0422543e-05 -198.17494 0 954900 -198.17494 -198.17494 2.6530859e-09 1.9250087e-09 8.9523121e-10 5.1390177e-09 -198.17494 0 955000 -198.17494 -198.17494 5.7009792e-10 -1.3661644e-09 3.1239517e-09 -4.7493476e-11 -198.17494 0 955010 -198.17494 -198.17494 -9.3380776e-10 -9.8382743e-10 -1.1647486e-09 -6.5284722e-10 -198.17494 0 Loop time of 17.3213 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172849507 -198.174935089 -198.174935089 Force two-norm initial, final = 0.508416 7.00352e-12 Force max component initial, final = 0.460479 3.73638e-12 Final line search alpha, max atom move = 1 3.73638e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.104 | 15.104 | 15.104 | 0.0 | 87.20 Neigh | 1.0318 | 1.0318 | 1.0318 | 0.0 | 5.96 Comm | 0.35354 | 0.35354 | 0.35354 | 0.0 | 2.04 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 0.01 Other | | 0.829 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23435 ave 23435 max 23435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23435 Ave neighs/atom = 202.026 Neighbor list builds = 230 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955010 -198.22767 -198.22767 -17.212148 -10.14022 69.970917 -111.46714 -198.22767 0 955100 -198.22893 -198.22893 1.9651747 3.901914 2.8295472 -0.83593714 -198.22893 0 955200 -198.22898 -198.22898 0.17725349 0.50364986 0.34670629 -0.31859569 -198.22898 0 955300 -198.22898 -198.22898 -0.19775079 -0.17677806 -0.39463917 -0.021835134 -198.22898 0 955400 -198.22898 -198.22898 -0.29218912 -0.13117284 -0.35779243 -0.38760209 -198.22898 0 955500 -198.22898 -198.22898 -0.067719367 -0.063383697 -0.10668 -0.033094402 -198.22898 0 955600 -198.22898 -198.22898 -0.0073472065 -0.017278058 -0.0087049114 0.0039413494 -198.22898 0 955700 -198.22898 -198.22898 -0.0017421417 -0.0011589393 -0.0010478782 -0.0030196076 -198.22898 0 955793 -198.22898 -198.22898 -1.3575454e-05 -0.00026437578 0.00018355852 4.0090892e-05 -198.22898 0 Loop time of 14.0594 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227667771 -198.228980992 -198.228980992 Force two-norm initial, final = 0.430811 1.40504e-06 Force max component initial, final = 0.357642 8.48175e-07 Final line search alpha, max atom move = 1 8.48175e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.938 | 11.938 | 11.938 | 0.0 | 84.91 Neigh | 1.1312 | 1.1312 | 1.1312 | 0.0 | 8.05 Comm | 0.32777 | 0.32777 | 0.32777 | 0.0 | 2.33 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.042448 | 0.042448 | 0.042448 | 0.0 | 0.30 Other | | 0.6202 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23271 ave 23271 max 23271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23271 Ave neighs/atom = 200.612 Neighbor list builds = 235 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955793 -198.26612 -198.26612 -16.309577 -34.523434 67.551687 -81.956983 -198.26612 0 955800 -198.26658 -198.26658 2.1488501 5.3374516 1.0356912 0.073407689 -198.26658 0 955900 -198.2668 -198.2668 -1.1562005 0.75800856 2.2302731 -6.4568831 -198.2668 0 956000 -198.26683 -198.26683 -1.1676585 -2.7299163 -2.7573655 1.9843062 -198.26683 0 956100 -198.26684 -198.26684 -0.69604131 -1.0251057 -0.57671165 -0.4863066 -198.26684 0 956200 -198.26684 -198.26684 0.028541113 0.060195355 0.01714824 0.0082797436 -198.26684 0 956300 -198.26684 -198.26684 0.0030902592 0.018418396 -0.0052495404 -0.0038980782 -198.26684 0 956400 -198.26684 -198.26684 8.1899334e-05 0.00023544128 -4.9116404e-05 5.9373123e-05 -198.26684 0 956500 -198.26684 -198.26684 0.00014376692 0.00014047328 0.00014013448 0.00015069299 -198.26684 0 956600 -198.26684 -198.26684 1.3629696e-06 1.7672575e-05 2.5331075e-06 -1.6116774e-05 -198.26684 0 956700 -198.26684 -198.26684 5.4699815e-07 3.0779029e-06 -2.2413253e-06 8.0441685e-07 -198.26684 0 956800 -198.26684 -198.26684 4.2271379e-07 4.4099182e-06 -4.765978e-06 1.6242012e-06 -198.26684 0 956900 -198.26684 -198.26684 1.3508877e-08 -2.5499156e-07 -5.3465515e-08 3.4898371e-07 -198.26684 0 956930 -198.26684 -198.26684 1.9529762e-09 3.8777445e-09 2.0164259e-09 -3.5241616e-11 -198.26684 0 Loop time of 20.4755 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.266121062 -198.266838063 -198.266838063 Force two-norm initial, final = 0.362687 4.71756e-11 Force max component initial, final = 0.262929 1.24407e-11 Final line search alpha, max atom move = 1 1.24407e-11 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.382 | 17.382 | 17.382 | 0.0 | 84.89 Neigh | 1.562 | 1.562 | 1.562 | 0.0 | 7.63 Comm | 0.51969 | 0.51969 | 0.51969 | 0.0 | 2.54 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0025353 | 0.0025353 | 0.0025353 | 0.0 | 0.01 Other | | 1.009 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23275 ave 23275 max 23275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23275 Ave neighs/atom = 200.647 Neighbor list builds = 356 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956930 -198.2873 -198.2873 -8.8899908 -54.736955 73.027054 -44.960071 -198.2873 0 957000 -198.28756 -198.28756 1.2312694 3.6588354 0.88580373 -0.85083092 -198.28756 0 957100 -198.28757 -198.28757 1.4361801 1.8495231 -0.11317414 2.5721914 -198.28757 0 957200 -198.28757 -198.28757 -0.091813889 -0.45299503 -0.035290473 0.21284383 -198.28757 0 957300 -198.28757 -198.28757 0.011387991 9.5855085e-05 0.010187252 0.023880867 -198.28757 0 957400 -198.28757 -198.28757 0.023478355 0.091335555 -0.00022410142 -0.020676389 -198.28757 0 957500 -198.28757 -198.28757 -0.0056021615 -0.0095289073 -0.0060910139 -0.0011865633 -198.28757 0 957600 -198.28757 -198.28757 -0.003924605 -0.0060523027 -0.0030235702 -0.0026979421 -198.28757 0 957700 -198.28757 -198.28757 0.00010942354 0.00063700298 0.00085293234 -0.0011616647 -198.28757 0 957800 -198.28757 -198.28757 4.4426617e-06 1.1565405e-05 3.7407466e-06 -1.978167e-06 -198.28757 0 957900 -198.28757 -198.28757 -6.9989163e-09 3.314174e-08 1.7605238e-09 -5.5899013e-08 -198.28757 0 957945 -198.28757 -198.28757 -4.3115859e-10 2.9022873e-09 -4.5484291e-09 3.52666e-10 -198.28757 0 Loop time of 17.1245 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287296353 -198.287569855 -198.287569855 Force two-norm initial, final = 0.327891 2.07595e-11 Force max component initial, final = 0.234257 1.45849e-11 Final line search alpha, max atom move = 1 1.45849e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.363 | 15.363 | 15.363 | 0.0 | 89.72 Neigh | 0.37321 | 0.37321 | 0.37321 | 0.0 | 2.18 Comm | 0.3218 | 0.3218 | 0.3218 | 0.0 | 1.88 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0022821 | 0.0022821 | 0.0022821 | 0.0 | 0.01 Other | | 1.063 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23099 ave 23099 max 23099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23099 Ave neighs/atom = 199.129 Neighbor list builds = 93 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 : 957945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957945 -198.29234 -198.29234 4.0406749 -67.801016 84.397893 -4.4748517 -198.29234 0 958000 -198.29244 -198.29244 0.022131844 0.10502577 0.042727679 -0.081357914 -198.29244 0 958100 -198.29244 -198.29244 0.60413825 0.73244369 0.46746824 0.61250282 -198.29244 0 958200 -198.29244 -198.29244 -0.05880793 -0.0038463871 -0.071624696 -0.10095271 -198.29244 0 958300 -198.29244 -198.29244 0.085674768 -0.2035412 0.079464326 0.38110118 -198.29244 0 958400 -198.29244 -198.29244 0.0099704475 0.014339985 0.0033858812 0.012185476 -198.29244 0 958500 -198.29244 -198.29244 0.0011850942 0.0048563895 -0.0048197928 0.0035186859 -198.29244 0 958600 -198.29244 -198.29244 4.7929697e-05 -0.0002211866 0.00044024524 -7.5269551e-05 -198.29244 0 958700 -198.29244 -198.29244 1.0675626e-06 4.741937e-07 2.0128391e-06 7.1565504e-07 -198.29244 0 958800 -198.29244 -198.29244 2.3823571e-08 6.0976314e-08 -2.6519943e-08 3.7014342e-08 -198.29244 0 958900 -198.29244 -198.29244 -1.030771e-08 -7.1544454e-09 -4.3298474e-08 1.952979e-08 -198.29244 0 958982 -198.29244 -198.29244 7.0753619e-10 3.4911198e-09 -3.9622688e-10 -9.7228437e-10 -198.29244 0 Loop time of 17.109 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292335103 -198.292443206 -198.292443206 Force two-norm initial, final = 0.34769 1.19816e-11 Force max component initial, final = 0.270717 1.12022e-11 Final line search alpha, max atom move = 1 1.12022e-11 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.706 | 15.706 | 15.706 | 0.0 | 91.80 Neigh | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.68 Comm | 0.3654 | 0.3654 | 0.3654 | 0.0 | 2.14 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0022683 | 0.0022683 | 0.0022683 | 0.0 | 0.01 Other | | 0.9184 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 958982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958982 -198.28449 -198.28449 3.4156241 -90.77534 83.518104 17.504109 -198.28449 0 959000 -198.28462 -198.28462 -0.90639045 -1.073399 -0.89890403 -0.74686834 -198.28462 0 959100 -198.28463 -198.28463 -0.19268734 -0.31450112 -0.10817802 -0.15538287 -198.28463 0 959200 -198.28463 -198.28463 0.01522473 0.047716273 0.077425838 -0.079467921 -198.28463 0 959300 -198.28463 -198.28463 0.0023876574 0.0035978904 0.0012736974 0.0022913843 -198.28463 0 959400 -198.28463 -198.28463 8.1413843e-10 1.7661456e-08 -5.1553675e-09 -1.0063673e-08 -198.28463 0 959427 -198.28463 -198.28463 -1.0188826e-09 -2.7221857e-08 4.4859729e-09 1.9679236e-08 -198.28463 0 Loop time of 7.41217 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.284485094 -198.284629225 -198.284629225 Force two-norm initial, final = 0.399837 1.23298e-10 Force max component initial, final = 0.291181 8.73579e-11 Final line search alpha, max atom move = 1 8.73579e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6548 | 6.6548 | 6.6548 | 0.0 | 89.78 Neigh | 0.089342 | 0.089342 | 0.089342 | 0.0 | 1.21 Comm | 0.3001 | 0.3001 | 0.3001 | 0.0 | 4.05 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.3666 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 959427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959427 -198.26736 -198.26736 1.3989427 -98.527648 70.862177 31.862299 -198.26736 0 959500 -198.26758 -198.26758 -0.12579539 0.03536187 -0.96652305 0.553775 -198.26758 0 959600 -198.26759 -198.26759 0.1651895 0.038502405 0.19482943 0.26223667 -198.26759 0 959700 -198.26759 -198.26759 -0.023783255 0.24127129 0.18342973 -0.49605078 -198.26759 0 959800 -198.26759 -198.26759 0.0024119198 0.0083562584 -0.0077056798 0.0065851809 -198.26759 0 959900 -198.26759 -198.26759 0.00089386609 0.001844151 0.010361709 -0.0095242616 -198.26759 0 960000 -198.26759 -198.26759 -6.28271e-07 -2.2148933e-05 9.6403179e-05 -7.6139058e-05 -198.26759 0 960100 -198.26759 -198.26759 -7.0897887e-08 1.1039744e-06 2.8773281e-07 -1.6044009e-06 -198.26759 0 960184 -198.26759 -198.26759 -2.1361464e-09 1.4667648e-09 -5.4055907e-09 -2.4696134e-09 -198.26759 0 Loop time of 12.6824 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.26735662 -198.267586057 -198.267586057 Force two-norm initial, final = 0.403317 4.8847e-10 Force max component initial, final = 0.316054 1.32575e-10 Final line search alpha, max atom move = 0.5 6.62875e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 90.57 Neigh | 0.21077 | 0.21077 | 0.21077 | 0.0 | 1.66 Comm | 0.26121 | 0.26121 | 0.26121 | 0.0 | 2.06 Output | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.16 Modify | 0.0019135 | 0.0019135 | 0.0019135 | 0.0 | 0.02 Other | | 0.7012 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 960184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960184 -198.24442 -198.24442 10.219858 -84.425275 64.556691 50.528156 -198.24442 0 960200 -198.2447 -198.2447 -0.17536962 -0.98656026 -1.3074626 1.7679141 -198.2447 0 960300 -198.24473 -198.24473 1.3497701 2.2334218 2.3504614 -0.5345729 -198.24473 0 960400 -198.24474 -198.24474 0.54407044 -0.9013321 -0.19592848 2.7294719 -198.24474 0 960500 -198.24474 -198.24474 0.14327643 0.18286802 0.19930999 0.047651265 -198.24474 0 960600 -198.24474 -198.24474 0.011486666 0.0097399586 0.01317965 0.01154039 -198.24474 0 960700 -198.24474 -198.24474 -0.00043255479 -0.00037007815 -0.00068526566 -0.00024232056 -198.24474 0 960736 -198.24474 -198.24474 -0.00027482623 4.459472e-05 -0.0003647793 -0.00050429412 -198.24474 0 Loop time of 9.94247 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.244419059 -198.244741192 -198.244741192 Force two-norm initial, final = 0.379074 3.17798e-06 Force max component initial, final = 0.270819 1.61753e-06 Final line search alpha, max atom move = 1 1.61753e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4248 | 8.4248 | 8.4248 | 0.0 | 84.74 Neigh | 0.82622 | 0.82622 | 0.82622 | 0.0 | 8.31 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 2.70 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.4216 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960736 -198.21932 -198.21932 11.529951 -76.116495 55.775903 54.930444 -198.21932 0 960800 -198.21964 -198.21964 -0.17303508 -1.1672944 0.78992586 -0.14173665 -198.21964 0 960900 -198.21966 -198.21966 -0.49621172 1.1359728 -0.94281711 -1.6817908 -198.21966 0 961000 -198.21966 -198.21966 -0.0030961901 -0.012691617 0.010186558 -0.006783511 -198.21966 0 961100 -198.21966 -198.21966 -0.0053026777 -0.00448524 -0.0045907439 -0.0068320494 -198.21966 0 961200 -198.21966 -198.21966 -3.3569885e-05 -0.00011305628 -5.2982299e-05 6.5328922e-05 -198.21966 0 961300 -198.21966 -198.21966 -6.0653721e-08 -7.8215728e-08 -1.0796933e-07 4.2238989e-09 -198.21966 0 961400 -198.21966 -198.21966 -1.8551735e-09 -4.1296481e-09 -9.1635773e-09 7.727705e-09 -198.21966 0 961500 -198.21966 -198.21966 4.4624335e-09 7.3679784e-09 -2.1296667e-09 8.1489889e-09 -198.21966 0 961527 -198.21966 -198.21966 9.9491654e-10 2.2631186e-09 -1.3809947e-09 2.1026257e-09 -198.21966 0 Loop time of 13.5531 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219318361 -198.219658018 -198.219658018 Force two-norm initial, final = 0.352231 1.15854e-11 Force max component initial, final = 0.244181 7.26292e-12 Final line search alpha, max atom move = 1 7.26292e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.165 | 12.165 | 12.165 | 0.0 | 89.76 Neigh | 0.45344 | 0.45344 | 0.45344 | 0.0 | 3.35 Comm | 0.25904 | 0.25904 | 0.25904 | 0.0 | 1.91 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.01 Other | | 0.673 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 961527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961527 -198.19552 -198.19552 20.28157 -45.109672 47.003618 58.950763 -198.19552 0 961600 -198.19581 -198.19581 1.0411415 0.40979585 0.1064977 2.607131 -198.19581 0 961700 -198.19583 -198.19583 -0.094332036 3.2005119 2.2478827 -5.7313907 -198.19583 0 961800 -198.19583 -198.19583 -0.019714183 -0.0024099405 -0.0028510556 -0.053881552 -198.19583 0 961900 -198.19583 -198.19583 -0.0033160767 0.020712525 0.039031603 -0.069692358 -198.19583 0 962000 -198.19583 -198.19583 -0.0050912067 -0.0056487999 -0.0060023273 -0.003622493 -198.19583 0 962100 -198.19583 -198.19583 -1.3850788e-05 -1.2959571e-05 -1.082506e-05 -1.7767733e-05 -198.19583 0 962200 -198.19583 -198.19583 -1.351181e-06 -2.180441e-06 -2.0768835e-06 2.0378165e-07 -198.19583 0 962300 -198.19583 -198.19583 2.2730403e-09 6.918195e-09 2.2109614e-09 -2.3100354e-09 -198.19583 0 962400 -198.19583 -198.19583 -7.1537754e-11 -1.6539215e-10 -1.7768416e-10 1.2846305e-10 -198.19583 0 962456 -198.19583 -198.19583 3.3570373e-09 3.5536814e-09 1.7845999e-09 4.7328307e-09 -198.19583 0 Loop time of 16.1721 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195515705 -198.19583069 -198.19583069 Force two-norm initial, final = 0.284182 1.98612e-11 Force max component initial, final = 0.189127 1.51834e-11 Final line search alpha, max atom move = 1 1.51834e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.107 | 14.107 | 14.107 | 0.0 | 87.23 Neigh | 0.8294 | 0.8294 | 0.8294 | 0.0 | 5.13 Comm | 0.34835 | 0.34835 | 0.34835 | 0.0 | 2.15 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.01 Other | | 0.8843 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 Neighbor list builds = 174 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 : 962456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962456 -198.17732 -198.17732 23.427745 -22.404425 37.435496 55.252164 -198.17732 0 962500 -198.17753 -198.17753 0.40991597 1.5448887 4.8229766 -5.1381173 -198.17753 0 962600 -198.17755 -198.17755 -1.5466215 -2.0439977 -1.6474164 -0.94845022 -198.17755 0 962700 -198.17755 -198.17755 -0.66041386 -0.40095857 -0.34407657 -1.2362065 -198.17755 0 962800 -198.17755 -198.17755 -0.47587452 -0.22427722 -0.33993375 -0.8634126 -198.17755 0 962900 -198.17755 -198.17755 -0.04091707 -0.051527152 -0.044205081 -0.027018975 -198.17755 0 963000 -198.17755 -198.17755 -0.0031705634 -0.0027375798 -0.0082945289 0.0015204185 -198.17755 0 963100 -198.17755 -198.17755 -0.00048201361 -0.0014658444 0.0018698804 -0.0018500769 -198.17755 0 963200 -198.17755 -198.17755 -0.012568711 -0.017087625 -0.0075700227 -0.013048487 -198.17755 0 963300 -198.17755 -198.17755 -0.00010850882 -0.00015912185 -0.00023148557 6.5080945e-05 -198.17755 0 963400 -198.17755 -198.17755 -2.3268956e-07 -1.0557234e-06 7.4084234e-07 -3.8318761e-07 -198.17755 0 963500 -198.17755 -198.17755 -4.3750797e-09 -6.0425203e-09 -3.9491939e-09 -3.1335249e-09 -198.17755 0 963599 -198.17755 -198.17755 1.0678528e-10 -6.6115891e-12 -7.9579216e-11 4.0654664e-10 -198.17755 0 Loop time of 19.4125 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177317926 -198.177554771 -198.177554771 Force two-norm initial, final = 0.227937 2.69773e-12 Force max component initial, final = 0.177283 1.30445e-12 Final line search alpha, max atom move = 1 1.30445e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.349 | 17.349 | 17.349 | 0.0 | 89.37 Neigh | 0.5501 | 0.5501 | 0.5501 | 0.0 | 2.83 Comm | 0.54689 | 0.54689 | 0.54689 | 0.0 | 2.82 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.22 Other | | 0.9226 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 963599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963599 -198.16635 -198.16635 4.7402161 -31.926147 18.407179 27.739616 -198.16635 0 963600 -198.16636 -198.16636 -4.9382735 -5.5103707 0.27929025 -9.5837399 -198.16636 0 963700 -198.16643 -198.16643 -1.3062136 -0.13469651 -2.0724947 -1.7114495 -198.16643 0 963800 -198.16643 -198.16643 0.081466335 -0.089660176 0.11374585 0.22031333 -198.16643 0 963900 -198.16643 -198.16643 0.025355188 0.062249908 -0.0026321629 0.016447819 -198.16643 0 964000 -198.16643 -198.16643 0.0063547203 -0.00013919614 0.01264789 0.0065554672 -198.16643 0 964100 -198.16643 -198.16643 0.00018329913 0.00030538674 7.2296842e-05 0.00017221379 -198.16643 0 964200 -198.16643 -198.16643 5.9122292e-06 -3.5673442e-05 2.9996461e-05 2.3413669e-05 -198.16643 0 964300 -198.16643 -198.16643 7.0027775e-08 1.6713968e-07 2.1929696e-07 -1.7635332e-07 -198.16643 0 964400 -198.16643 -198.16643 -1.8622729e-09 -3.1226732e-09 -2.5080031e-09 4.3857435e-11 -198.16643 0 964423 -198.16643 -198.16643 3.856527e-10 6.6225809e-10 -1.8369468e-10 6.7839469e-10 -198.16643 0 Loop time of 13.8214 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166346063 -198.166434589 -198.166434589 Force two-norm initial, final = 0.149198 4.97388e-12 Force max component initial, final = 0.102453 2.17691e-12 Final line search alpha, max atom move = 1 2.17691e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 89.46 Neigh | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.24 Comm | 0.27313 | 0.27313 | 0.27313 | 0.0 | 1.98 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.022329 | 0.022329 | 0.022329 | 0.0 | 0.16 Other | | 0.9906 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964423 -198.16248 -198.16248 -10.507562 -33.032085 2.3317407 -0.82234309 -198.16248 0 964500 -198.16249 -198.16249 0.17432039 0.24487234 0.3681443 -0.090055462 -198.16249 0 964600 -198.16249 -198.16249 0.022070908 0.075488806 0.047362122 -0.056638203 -198.16249 0 964700 -198.16249 -198.16249 0.12136404 0.1245295 0.11750762 0.12205501 -198.16249 0 964800 -198.16249 -198.16249 0.057858193 0.075768474 0.014777916 0.083028189 -198.16249 0 964900 -198.16249 -198.16249 -0.00014995269 0.00041213469 -0.00015192102 -0.00071007174 -198.16249 0 965000 -198.16249 -198.16249 6.3232902e-06 4.6171312e-05 4.7898419e-05 -7.5099861e-05 -198.16249 0 965100 -198.16249 -198.16249 4.3692924e-09 1.5470019e-08 -1.0889784e-09 -1.2731629e-09 -198.16249 0 965200 -198.16249 -198.16249 1.604158e-09 3.174426e-09 -1.2726661e-09 2.9107141e-09 -198.16249 0 965205 -198.16249 -198.16249 -8.705084e-09 -6.6821472e-09 -8.4764766e-09 -1.0956628e-08 -198.16249 0 Loop time of 12.8448 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.162475219 -198.162486186 -198.162486186 Force two-norm initial, final = 0.106476 6.10511e-11 Force max component initial, final = 0.106006 3.51591e-11 Final line search alpha, max atom move = 1 3.51591e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.838 | 11.838 | 11.838 | 0.0 | 92.16 Neigh | 0.045614 | 0.045614 | 0.045614 | 0.0 | 0.36 Comm | 0.25503 | 0.25503 | 0.25503 | 0.0 | 1.99 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.17 Other | | 0.684 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 965205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965205 -198.16605 -198.16605 -7.732296 -3.0937271 -8.7208659 -11.382295 -198.16605 0 965300 -198.16606 -198.16606 0.0035158721 0.15955773 -0.20798866 0.058978547 -198.16606 0 965400 -198.16606 -198.16606 0.014578526 0.014504579 -0.00066172472 0.029892722 -198.16606 0 965500 -198.16606 -198.16606 0.00095406739 0.0018414651 0.0003648977 0.00065583938 -198.16606 0 965588 -198.16606 -198.16606 0.00022245331 0.00022362983 0.00022717679 0.00021655331 -198.16606 0 Loop time of 6.38755 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166045028 -198.166055818 -198.166055818 Force two-norm initial, final = 0.0475131 1.23827e-06 Force max component initial, final = 0.0365255 7.28981e-07 Final line search alpha, max atom move = 1 7.28981e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8088 | 5.8088 | 5.8088 | 0.0 | 90.94 Neigh | 0.073877 | 0.073877 | 0.073877 | 0.0 | 1.16 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 2.36 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.017213 | 0.017213 | 0.017213 | 0.0 | 0.27 Other | | 0.3371 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 965588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965588 -198.1766 -198.1766 4.4245773 31.865249 -18.200881 -0.3906362 -198.1766 0 965600 -198.17663 -198.17663 0.10619564 -0.02129311 -0.36466215 0.70454218 -198.17663 0 965700 -198.17664 -198.17664 0.04693363 0.40772524 0.37163824 -0.63856259 -198.17664 0 965800 -198.17664 -198.17664 -0.045587769 0.76765675 0.20623247 -1.1106525 -198.17664 0 965900 -198.17664 -198.17664 0.11492084 0.32291278 0.047612854 -0.02576312 -198.17664 0 966000 -198.17664 -198.17664 -0.034116702 -0.07006749 -0.0169617 -0.015320914 -198.17664 0 966100 -198.17664 -198.17664 0.056596263 0.053687888 0.043946389 0.072154512 -198.17664 0 966200 -198.17664 -198.17664 0.0010120554 0.0016849819 0.0071154477 -0.0057642633 -198.17664 0 966300 -198.17664 -198.17664 -0.017518884 -0.14182025 0.10500712 -0.015743521 -198.17664 0 966400 -198.17664 -198.17664 0.00037997981 0.00038232012 0.00039445487 0.00036316446 -198.17664 0 966404 -198.17664 -198.17664 0.0001996583 0.00011434158 0.00027430386 0.00021032946 -198.17664 0 Loop time of 13.6243 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 = -198.176596774 -198.176639747 -198.176639747 Force two-norm initial, final = 0.118672 1.67071e-06 Force max component initial, final = 0.10225 8.80295e-07 Final line search alpha, max atom move = 1 8.80295e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 91.07 Neigh | 0.18014 | 0.18014 | 0.18014 | 0.0 | 1.32 Comm | 0.35337 | 0.35337 | 0.35337 | 0.0 | 2.59 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.01 Other | | 0.6801 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 Neighbor list builds = 36 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 : 966404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966404 -198.1941 -198.1941 -4.9169109 53.227793 -31.790328 -36.188197 -198.1941 0 966500 -198.19425 -198.19425 -0.12777361 -0.20721728 0.52199715 -0.6981007 -198.19425 0 966600 -198.19426 -198.19426 0.037511418 0.2474104 -0.089110612 -0.045765535 -198.19426 0 966700 -198.19426 -198.19426 0.29331831 0.28004276 0.23623056 0.36368161 -198.19426 0 966800 -198.19426 -198.19426 -0.0023764118 0.021175458 -0.0011146348 -0.027190059 -198.19426 0 966900 -198.19426 -198.19426 -0.00012759702 -0.0019832348 -0.0006409773 0.0022414211 -198.19426 0 967000 -198.19426 -198.19426 -8.4481571e-06 0.00010190461 -4.6736047e-05 -8.0513032e-05 -198.19426 0 967100 -198.19426 -198.19426 -4.1619941e-07 -5.5571559e-06 3.0257058e-06 1.2828519e-06 -198.19426 0 967200 -198.19426 -198.19426 -2.4153666e-08 -2.7564759e-08 -2.2914205e-08 -2.1982033e-08 -198.19426 0 967274 -198.19426 -198.19426 5.6655845e-09 9.7022981e-09 1.0086817e-09 6.2857738e-09 -198.19426 0 Loop time of 14.4725 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 = -198.194102322 -198.194256773 -198.194256773 Force two-norm initial, final = 0.231721 4.53424e-11 Force max component initial, final = 0.170803 3.11261e-11 Final line search alpha, max atom move = 1 3.11261e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.202 | 13.202 | 13.202 | 0.0 | 91.22 Neigh | 0.13798 | 0.13798 | 0.13798 | 0.0 | 0.95 Comm | 0.27767 | 0.27767 | 0.27767 | 0.0 | 1.92 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.14 Modify | 0.042792 | 0.042792 | 0.042792 | 0.0 | 0.30 Other | | 0.7919 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 967274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967274 -198.21735 -198.21735 -10.79557 42.281603 -45.153843 -29.51447 -198.21735 0 967300 -198.21754 -198.21754 -3.916626 -6.9843597 -4.1674155 -0.59810267 -198.21754 0 967400 -198.21756 -198.21756 1.1548922 0.52991797 0.5902461 2.3445124 -198.21756 0 967500 -198.21756 -198.21756 0.93963751 0.53729194 0.57162394 1.7099967 -198.21756 0 967600 -198.21756 -198.21756 0.77857527 0.50357493 0.56668492 1.265466 -198.21756 0 967700 -198.21756 -198.21756 -0.26237556 -0.29332136 -0.29592821 -0.1978771 -198.21756 0 967800 -198.21756 -198.21756 0.042353865 0.19063552 0.16808746 -0.23166139 -198.21756 0 967900 -198.21756 -198.21756 0.14088585 0.18484217 0.18043189 0.057383505 -198.21756 0 968000 -198.21756 -198.21756 0.0061485467 0.039080954 -0.029593998 0.0089586836 -198.21756 0 968100 -198.21756 -198.21756 0.0019847761 -0.021076446 0.026073866 0.00095690775 -198.21756 0 968200 -198.21756 -198.21756 0.024066706 -0.041479006 -0.018604229 0.13228335 -198.21756 0 968300 -198.21756 -198.21756 0.024649063 0.04057216 0.015329169 0.018045859 -198.21756 0 968400 -198.21756 -198.21756 0.00087804279 0.00017447428 0.0015849605 0.00087469361 -198.21756 0 968426 -198.21756 -198.21756 -0.00016851064 -0.0015285763 0.0061280154 -0.005104971 -198.21756 0 Loop time of 19.3526 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217346025 -198.217563534 -198.217563534 Force two-norm initial, final = 0.222372 2.60911e-05 Force max component initial, final = 0.144889 1.96656e-05 Final line search alpha, max atom move = 1 1.96656e-05 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.43 | 17.43 | 17.43 | 0.0 | 90.06 Neigh | 0.34286 | 0.34286 | 0.34286 | 0.0 | 1.77 Comm | 0.39401 | 0.39401 | 0.39401 | 0.0 | 2.04 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.11 Modify | 0.023189 | 0.023189 | 0.023189 | 0.0 | 0.12 Other | | 1.142 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 Neighbor list builds = 87 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 : 968426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968426 -198.24322 -198.24322 -12.065297 71.726529 -53.879055 -54.043366 -198.24322 0 968500 -198.24353 -198.24353 0.26228712 -1.5952047 0.35273279 2.0293332 -198.24353 0 968600 -198.24354 -198.24354 0.097142221 0.10850471 0.12520682 0.057715137 -198.24354 0 968700 -198.24354 -198.24354 -0.05873904 -0.1078256 -0.072196189 0.0038046717 -198.24354 0 968800 -198.24354 -198.24354 -0.054627014 -0.056852179 -0.058263438 -0.048765427 -198.24354 0 968900 -198.24354 -198.24354 -1.2583181e-05 -0.00021861492 -0.00017037255 0.00035123793 -198.24354 0 969000 -198.24354 -198.24354 3.0671991e-07 6.0310805e-07 -6.3815407e-08 3.8086709e-07 -198.24354 0 969100 -198.24354 -198.24354 4.6530618e-10 -5.6914828e-09 3.7023676e-09 3.3850338e-09 -198.24354 0 969185 -198.24354 -198.24354 -9.8093494e-10 -1.9497548e-09 -3.8346257e-10 -6.0958742e-10 -198.24354 0 Loop time of 12.8402 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.243215556 -198.243543733 -198.243543733 Force two-norm initial, final = 0.337942 7.18502e-12 Force max component initial, final = 0.23014 6.25353e-12 Final line search alpha, max atom move = 1 6.25353e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.508 | 11.508 | 11.508 | 0.0 | 89.62 Neigh | 0.31955 | 0.31955 | 0.31955 | 0.0 | 2.49 Comm | 0.30441 | 0.30441 | 0.30441 | 0.0 | 2.37 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.02 Other | | 0.7063 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 969185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969185 -198.26761 -198.26761 -11.063436 80.828018 -62.867141 -51.151183 -198.26761 0 969200 -198.26788 -198.26788 1.4237904 10.995833 -15.945764 9.2213023 -198.26788 0 969300 -198.26793 -198.26793 0.043920203 0.2238574 0.027903238 -0.12000002 -198.26793 0 969400 -198.26793 -198.26793 0.11435961 0.094586319 0.19152327 0.056969239 -198.26793 0 969500 -198.26793 -198.26793 0.1505162 0.24149368 0.091667665 0.11838725 -198.26793 0 969600 -198.26793 -198.26793 -0.068841245 -0.068407843 -0.14106881 0.0029529184 -198.26793 0 969700 -198.26793 -198.26793 -0.0021529301 -0.023186094 -0.010300625 0.027027928 -198.26793 0 969800 -198.26793 -198.26793 -0.00025939844 -0.000287478 -0.00049552251 4.8051955e-06 -198.26793 0 969815 -198.26793 -198.26793 0.00016293864 -0.00039781896 0.00051048538 0.0003761495 -198.26793 0 Loop time of 10.5787 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 = -198.267608285 -198.267933707 -198.267933707 Force two-norm initial, final = 0.368845 2.52651e-06 Force max component initial, final = 0.259324 1.63815e-06 Final line search alpha, max atom move = 1 1.63815e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7519 | 9.7519 | 9.7519 | 0.0 | 92.18 Neigh | 0.13693 | 0.13693 | 0.13693 | 0.0 | 1.29 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 1.41 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.01 Other | | 0.5389 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 969815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969815 -198.28686 -198.28686 -8.5495514 84.707523 -69.89774 -40.458437 -198.28686 0 969900 -198.28711 -198.28711 0.49409712 0.32388296 0.28371395 0.87469445 -198.28711 0 970000 -198.28711 -198.28711 -0.022974492 -0.052422109 0.31961783 -0.3361192 -198.28711 0 970100 -198.28711 -198.28711 0.082764557 0.045690014 0.10690514 0.095698514 -198.28711 0 970200 -198.28711 -198.28711 -0.044798676 -0.15265016 -0.097082756 0.11533689 -198.28711 0 970300 -198.28711 -198.28711 -0.0027558164 -0.015048099 -0.017808175 0.024588825 -198.28711 0 970400 -198.28711 -198.28711 -0.0046798754 0.0091889994 0.013335805 -0.036564431 -198.28711 0 970500 -198.28711 -198.28711 -0.0058299197 -0.0050338005 -0.009304123 -0.0031518356 -198.28711 0 970525 -198.28711 -198.28711 0.00084910303 0.00086869326 0.00081028839 0.00086832745 -198.28711 0 Loop time of 11.9273 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28685966 -198.287109322 -198.287109322 Force two-norm initial, final = 0.376486 6.42133e-06 Force max component initial, final = 0.271752 2.7859e-06 Final line search alpha, max atom move = 1 2.7859e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.792 | 10.792 | 10.792 | 0.0 | 90.49 Neigh | 0.19444 | 0.19444 | 0.19444 | 0.0 | 1.63 Comm | 0.3321 | 0.3321 | 0.3321 | 0.0 | 2.78 Output | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.14 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.01 Other | | 0.5899 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 970525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970525 -198.29706 -198.29706 -4.4236403 82.627826 -74.507954 -21.390792 -198.29706 0 970600 -198.2972 -198.2972 0.17893167 -1.1131429 0.40587926 1.2440586 -198.2972 0 970700 -198.2972 -198.2972 0.098390121 0.11343565 0.28529214 -0.10355743 -198.2972 0 970800 -198.2972 -198.2972 0.021699655 0.028169574 0.0030614033 0.033867986 -198.2972 0 970900 -198.2972 -198.2972 -0.0013782817 -0.0014276636 -0.0013561557 -0.0013510258 -198.2972 0 971000 -198.2972 -198.2972 -1.5377042e-05 -3.9521937e-06 -2.53217e-05 -1.6857232e-05 -198.2972 0 971053 -198.2972 -198.2972 1.6034083e-09 -4.5173184e-08 6.1581842e-08 -1.1598433e-08 -198.2972 0 Loop time of 8.74433 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 = -198.297057374 -198.297199073 -198.297199073 Force two-norm initial, final = 0.363776 2.48298e-10 Force max component initial, final = 0.265066 1.97614e-10 Final line search alpha, max atom move = 1 1.97614e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.874 | 7.874 | 7.874 | 0.0 | 90.05 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 1.26 Comm | 0.24752 | 0.24752 | 0.24752 | 0.0 | 2.83 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.02 Other | | 0.5109 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971053 -198.29447 -198.29447 1.2344308 74.254517 -76.314865 5.7636409 -198.29447 0 971100 -198.29457 -198.29457 -1.1223734 -1.7955881 -0.93709842 -0.63443378 -198.29457 0 971200 -198.29457 -198.29457 -0.079148174 0.073123555 -0.0092036682 -0.30136441 -198.29457 0 971300 -198.29457 -198.29457 -0.092178789 -0.054271453 0.022555458 -0.24482037 -198.29457 0 971400 -198.29457 -198.29457 -0.2522852 -0.35727187 -0.084975723 -0.31460801 -198.29457 0 971500 -198.29457 -198.29457 -0.019260707 -0.026763489 0.021142074 -0.052160706 -198.29457 0 971516 -198.29457 -198.29457 -0.010314976 -0.023037859 -0.0088689912 0.00096192307 -198.29457 0 Loop time of 7.66403 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.294474128 -198.294568875 -198.294568875 Force two-norm initial, final = 0.342146 8.75358e-05 Force max component initial, final = 0.244808 7.38777e-05 Final line search alpha, max atom move = 1 7.38777e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.053 | 7.053 | 7.053 | 0.0 | 92.03 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 0.37 Comm | 0.081201 | 0.081201 | 0.081201 | 0.0 | 1.06 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.021417 | 0.021417 | 0.021417 | 0.0 | 0.28 Other | | 0.4798 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23115 ave 23115 max 23115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23115 Ave neighs/atom = 199.267 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 : 971516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971516 -198.27621 -198.27621 8.1084376 59.886783 -75.146972 39.585501 -198.27621 0 971600 -198.27642 -198.27642 -0.65197291 -0.4395211 0.47449554 -1.9908932 -198.27642 0 971700 -198.27643 -198.27643 -0.015193802 -0.0076131765 0.15917815 -0.19714637 -198.27643 0 971800 -198.27644 -198.27644 0.14533272 0.18921378 0.13210136 0.11468303 -198.27644 0 971900 -198.27644 -198.27644 -0.0025972474 -0.011346044 0.0096904739 -0.0061361722 -198.27644 0 972000 -198.27644 -198.27644 2.3088049e-05 9.5821725e-05 -1.3290082e-05 -1.3267496e-05 -198.27644 0 972052 -198.27644 -198.27644 0.0011881494 0.001826262 0.0011695289 0.00056865719 -198.27644 0 Loop time of 9.17341 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.276206318 -198.276435303 -198.276435303 Force two-norm initial, final = 0.33456 7.20983e-06 Force max component initial, final = 0.241063 5.85717e-06 Final line search alpha, max atom move = 1 5.85717e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1423 | 8.1423 | 8.1423 | 0.0 | 88.76 Neigh | 0.40014 | 0.40014 | 0.40014 | 0.0 | 4.36 Comm | 0.24761 | 0.24761 | 0.24761 | 0.0 | 2.70 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.3818 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23283 ave 23283 max 23283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23283 Ave neighs/atom = 200.716 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 : 972052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972052 -198.24082 -198.24082 15.685074 40.730774 -71.115817 77.440265 -198.24082 0 972100 -198.24142 -198.24142 -1.1157804 0.7363388 3.82041 -7.90409 -198.24142 0 972200 -198.24145 -198.24145 1.890579 3.4848573 0.66794658 1.518933 -198.24145 0 972300 -198.24145 -198.24145 0.13018522 0.32969326 0.19620802 -0.13534562 -198.24145 0 972400 -198.24145 -198.24145 -0.1557498 -0.26873109 0.021559951 -0.22007825 -198.24145 0 972500 -198.24145 -198.24145 -0.0025575452 0.0058527486 0.0070425993 -0.020567983 -198.24145 0 972600 -198.24145 -198.24145 -0.00074191762 6.2674832e-05 -0.0020045386 -0.00028388914 -198.24145 0 972700 -198.24145 -198.24145 -5.4512231e-06 -8.1857321e-06 -1.687671e-06 -6.4802663e-06 -198.24145 0 972800 -198.24145 -198.24145 3.2557857e-08 1.271887e-08 5.0424641e-08 3.453006e-08 -198.24145 0 972900 -198.24145 -198.24145 -1.9387374e-08 -7.0247456e-09 -7.5160526e-09 -4.3621323e-08 -198.24145 0 973000 -198.24145 -198.24145 -1.8631211e-08 -1.6680903e-08 -2.942649e-08 -9.7862401e-09 -198.24145 0 973100 -198.24145 -198.24145 -9.9396977e-09 -4.4054427e-09 -8.4304687e-09 -1.6983182e-08 -198.24145 0 973169 -198.24145 -198.24145 3.3734523e-10 4.8466006e-10 1.0297789e-09 -5.0240331e-10 -198.24145 0 Loop time of 18.7446 on 1 procs for 1117 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24081577 -198.241447034 -198.241447034 Force two-norm initial, final = 0.365665 6.09626e-12 Force max component initial, final = 0.248432 3.30488e-12 Final line search alpha, max atom move = 1 3.30488e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.028 | 17.028 | 17.028 | 0.0 | 90.84 Neigh | 0.34976 | 0.34976 | 0.34976 | 0.0 | 1.87 Comm | 0.32454 | 0.32454 | 0.32454 | 0.0 | 1.73 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.039356 | 0.039356 | 0.039356 | 0.0 | 0.21 Other | | 1.002 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23310 ave 23310 max 23310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23310 Ave neighs/atom = 200.948 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 : 973169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973169 -198.18873 -198.18873 23.220509 18.623501 -64.74183 115.77986 -198.18873 0 973200 -198.18991 -198.18991 -19.912181 -9.14239 -24.102525 -26.491627 -198.18991 0 973300 -198.19001 -198.19001 -2.262066 -0.43374764 -3.2018411 -3.1506092 -198.19001 0 973400 -198.19002 -198.19002 -0.084060997 0.36918616 -0.50862889 -0.11274026 -198.19002 0 973500 -198.19002 -198.19002 0.23388992 0.1798917 0.16374769 0.35803037 -198.19002 0 973600 -198.19002 -198.19002 -0.0004413685 -0.0018282517 -0.0016149557 0.0021191019 -198.19002 0 973694 -198.19002 -198.19002 -0.00048179627 -0.00016425706 -0.00043121347 -0.00084991829 -198.19002 0 Loop time of 9.31979 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1887259 -198.190017263 -198.190017263 Force two-norm initial, final = 0.437022 3.32582e-06 Force max component initial, final = 0.371462 2.7263e-06 Final line search alpha, max atom move = 1 2.7263e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1048 | 8.1048 | 8.1048 | 0.0 | 86.96 Neigh | 0.58951 | 0.58951 | 0.58951 | 0.0 | 6.33 Comm | 0.19058 | 0.19058 | 0.19058 | 0.0 | 2.04 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.01 Other | | 0.4334 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 Neighbor list builds = 131 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 : 973694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973694 -198.12217 -198.12217 29.995708 -4.0304347 -56.772121 150.78968 -198.12217 0 973700 -198.12351 -198.12351 10.548347 16.556536 4.9008772 10.187628 -198.12351 0 973800 -198.12423 -198.12423 0.2337689 1.3463407 1.8095703 -2.4546043 -198.12423 0 973900 -198.12427 -198.12427 -0.58449367 -0.15504488 -1.2937624 -0.30467374 -198.12427 0 974000 -198.12427 -198.12427 -0.20544178 -0.23402296 -0.26758876 -0.11471364 -198.12427 0 974100 -198.12427 -198.12427 -0.11166888 -0.089100417 -0.090437588 -0.15546862 -198.12427 0 974200 -198.12427 -198.12427 0.01288039 0.014604471 0.025841827 -0.0018051293 -198.12427 0 974300 -198.12427 -198.12427 -0.0041382436 -0.0023478922 -0.0032601212 -0.0068067173 -198.12427 0 974400 -198.12427 -198.12427 0.0074152793 0.0072655137 0.0070447532 0.007935571 -198.12427 0 974473 -198.12427 -198.12427 -2.6140566e-05 -2.1292173e-05 0.00016480469 -0.00022193422 -198.12427 0 Loop time of 13.9156 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.122173355 -198.124267938 -198.124267938 Force two-norm initial, final = 0.527206 1.87641e-06 Force max component initial, final = 0.483855 7.11988e-07 Final line search alpha, max atom move = 1 7.11988e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 84.68 Neigh | 1.0738 | 1.0738 | 1.0738 | 0.0 | 7.72 Comm | 0.28248 | 0.28248 | 0.28248 | 0.0 | 2.03 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.01 Other | | 0.774 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23472 ave 23472 max 23472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23472 Ave neighs/atom = 202.345 Neighbor list builds = 210 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974473 -198.04515 -198.04515 38.09494 -19.80999 -45.720604 179.81541 -198.04515 0 974500 -198.04759 -198.04759 -36.949766 -23.646827 -54.686703 -32.515769 -198.04759 0 974600 -198.04815 -198.04815 0.50014624 -0.74183842 2.455399 -0.21312185 -198.04815 0 974700 -198.04816 -198.04816 0.84187647 1.3265391 0.21587301 0.98321733 -198.04816 0 974800 -198.04816 -198.04816 -0.24433442 -0.61478768 -0.27976518 0.16154961 -198.04816 0 974900 -198.04817 -198.04817 0.00095978836 -0.0091809986 0.030094754 -0.01803439 -198.04817 0 975000 -198.04817 -198.04817 0.0029456652 0.0084342778 0.002222427 -0.0018197093 -198.04817 0 975100 -198.04817 -198.04817 0.00040171528 0.0018434795 2.3071669e-05 -0.00066140537 -198.04817 0 975200 -198.04817 -198.04817 -0.00040258241 -0.00022682303 -0.00057332393 -0.00040760027 -198.04817 0 975300 -198.04817 -198.04817 2.7763906e-08 -4.9865929e-07 9.0021057e-07 -3.1825956e-07 -198.04817 0 975400 -198.04817 -198.04817 1.6244472e-09 -2.0880293e-08 -1.7943357e-08 4.3696991e-08 -198.04817 0 975499 -198.04817 -198.04817 -2.0194188e-10 -7.9844002e-11 -4.5251948e-10 -7.3462165e-11 -198.04817 0 Loop time of 17.8194 on 1 procs for 1026 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.045150584 -198.048165354 -198.048165354 Force two-norm initial, final = 0.610928 2.09292e-12 Force max component initial, final = 0.577112 1.45294e-12 Final line search alpha, max atom move = 1 1.45294e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.459 | 15.459 | 15.459 | 0.0 | 86.75 Neigh | 0.9149 | 0.9149 | 0.9149 | 0.0 | 5.13 Comm | 0.3255 | 0.3255 | 0.3255 | 0.0 | 1.83 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0025363 | 0.0025363 | 0.0025363 | 0.0 | 0.01 Other | | 1.117 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 190 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975499 -197.96272 -197.96272 44.014963 -31.456076 -35.186513 198.68748 -197.96272 0 975500 -197.96295 -197.96295 -28.89062 -31.800443 -30.165405 -24.706013 -197.96295 0 975600 -197.96612 -197.96612 -11.711647 -14.479613 -15.985007 -4.6703213 -197.96612 0 975700 -197.96626 -197.96626 -2.5736105 -0.15340483 0.48545731 -8.0528839 -197.96626 0 975800 -197.96631 -197.96631 3.9988954 6.0920921 6.2635372 -0.35894315 -197.96631 0 975900 -197.96632 -197.96632 -0.078822215 0.026775464 -0.086595367 -0.17664674 -197.96632 0 976000 -197.96632 -197.96632 -0.11135206 -0.47338888 -0.02325499 0.16258768 -197.96632 0 976100 -197.96632 -197.96632 -0.063911801 -0.059984091 -0.069038071 -0.06271324 -197.96632 0 976200 -197.96632 -197.96632 -0.062921011 -0.034660135 -0.04819137 -0.10591153 -197.96632 0 976300 -197.96633 -197.96633 0.00011993328 0.00043278616 -0.00028161664 0.00020863033 -197.96633 0 976400 -197.96633 -197.96633 4.7104274e-08 3.2901162e-07 -9.2852693e-07 7.4082813e-07 -197.96633 0 976500 -197.96633 -197.96633 -7.6207247e-08 -1.3511309e-07 -1.7805775e-09 -9.1728074e-08 -197.96633 0 976538 -197.96633 -197.96633 -6.6975959e-09 4.0792869e-10 -1.6418171e-08 -4.0825456e-09 -197.96633 0 Loop time of 19.8157 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.962723667 -197.966325015 -197.966325015 Force two-norm initial, final = 0.668866 5.6612e-11 Force max component initial, final = 0.637874 5.27328e-11 Final line search alpha, max atom move = 1 5.27328e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.718 | 15.718 | 15.718 | 0.0 | 79.32 Neigh | 2.5961 | 2.5961 | 2.5961 | 0.0 | 13.10 Comm | 0.64256 | 0.64256 | 0.64256 | 0.0 | 3.24 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.022844 | 0.022844 | 0.022844 | 0.0 | 0.12 Other | | 0.8357 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 532 Dangerous builds = 478 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976538 -197.87961 -197.87961 44.677593 -46.12296 -29.90088 210.05662 -197.87961 0 976600 -197.88316 -197.88316 -3.2769409 -8.4359597 -3.8561671 2.461304 -197.88316 0 976700 -197.88335 -197.88335 1.6663723 1.52195 -0.64151636 4.1186833 -197.88335 0 976800 -197.88335 -197.88335 0.097118672 -0.1798155 0.57871722 -0.10754571 -197.88335 0 976900 -197.88335 -197.88335 0.14871212 0.32036011 -0.076451499 0.20222773 -197.88335 0 977000 -197.88335 -197.88335 0.00060260079 0.031779464 -0.127989 0.09801734 -197.88335 0 977100 -197.88335 -197.88335 -0.021785168 -0.025386401 0.04368937 -0.083658472 -197.88335 0 977200 -197.88335 -197.88335 0.039468434 0.026513007 0.0097478465 0.082144449 -197.88335 0 977300 -197.88335 -197.88335 0.090664002 0.10055997 0.15074144 0.020690589 -197.88335 0 977400 -197.88335 -197.88335 -4.3215285e-05 -0.00035863514 -9.9033173e-05 0.00032802245 -197.88335 0 977500 -197.88335 -197.88335 -5.8333454e-06 1.2810395e-06 -2.1671396e-06 -1.6613936e-05 -197.88335 0 977581 -197.88335 -197.88335 1.9285419e-06 -1.2660598e-06 3.6082281e-06 3.4434572e-06 -197.88335 0 Loop time of 18.1415 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.879606371 -197.883353867 -197.883353867 Force two-norm initial, final = 0.710525 1.74863e-08 Force max component initial, final = 0.674646 1.15934e-08 Final line search alpha, max atom move = 1 1.15934e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.575 | 15.575 | 15.575 | 0.0 | 85.85 Neigh | 1.0086 | 1.0086 | 1.0086 | 0.0 | 5.56 Comm | 0.4534 | 0.4534 | 0.4534 | 0.0 | 2.50 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0025268 | 0.0025268 | 0.0025268 | 0.0 | 0.01 Other | | 1.102 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 204 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977581 -197.79921 -197.79921 43.664896 -53.683865 -23.000156 207.67871 -197.79921 0 977600 -197.80218 -197.80218 1.8597195 1.1035995 2.6516728 1.8238861 -197.80218 0 977700 -197.8027 -197.8027 0.23074957 -3.2380371 0.81267702 3.1176088 -197.8027 0 977800 -197.80271 -197.80271 -0.23745742 0.49771727 -0.31749527 -0.89259426 -197.80271 0 977900 -197.80271 -197.80271 -0.0076785389 0.014751532 -0.011592035 -0.026195113 -197.80271 0 978000 -197.80271 -197.80271 0.054358469 0.010305865 0.087823515 0.064946028 -197.80271 0 978089 -197.80271 -197.80271 -1.6736199e-05 1.1682226e-06 -0.00013303001 8.1653191e-05 -197.80271 0 Loop time of 8.88701 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799207094 -197.802710938 -197.802710938 Force two-norm initial, final = 0.705937 6.05983e-07 Force max component initial, final = 0.667275 4.27567e-07 Final line search alpha, max atom move = 1 4.27567e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7973 | 7.7973 | 7.7973 | 0.0 | 87.74 Neigh | 0.5031 | 0.5031 | 0.5031 | 0.0 | 5.66 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 1.70 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.01 Other | | 0.4343 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 978089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978089 -197.7998 -197.7998 1.1991124 -0.33610437 -3.5635283 7.4969699 -197.7998 0 978100 -197.79981 -197.79981 -0.2218456 -0.12826611 -0.12402833 -0.41324235 -197.79981 0 978200 -197.79981 -197.79981 0.189972 0.23928768 0.22641232 0.10421599 -197.79981 0 978300 -197.79981 -197.79981 -0.0036709016 -0.0011715054 -0.0041151576 -0.0057260418 -197.79981 0 978400 -197.79981 -197.79981 -0.00022574002 -0.0032853185 0.00017745932 0.0024306391 -197.79981 0 978500 -197.79981 -197.79981 -1.2649049e-07 -4.2588332e-06 -4.9231099e-06 8.8024716e-06 -197.79981 0 978580 -197.79981 -197.79981 -8.6609979e-09 2.6731503e-08 -2.5119703e-08 -2.7594793e-08 -197.79981 0 Loop time of 8.02258 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 = -197.79980132 -197.799806198 -197.799806198 Force two-norm initial, final = 0.0271738 1.51276e-10 Force max component initial, final = 0.0240962 8.86924e-11 Final line search alpha, max atom move = 1 8.86924e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3945 | 7.3945 | 7.3945 | 0.0 | 92.17 Neigh | 0.045611 | 0.045611 | 0.045611 | 0.0 | 0.57 Comm | 0.17935 | 0.17935 | 0.17935 | 0.0 | 2.24 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.01 Other | | 0.4018 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 978580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978580 -197.72012 -197.72012 36.058965 -65.165457 -19.874281 193.21663 -197.72012 0 978600 -197.72269 -197.72269 -19.819717 -47.433507 -19.409186 7.3835404 -197.72269 0 978700 -197.72305 -197.72305 3.4546365 5.0503776 9.9391779 -4.6256459 -197.72305 0 978800 -197.72307 -197.72307 -0.15195877 -0.28671821 -0.10627953 -0.06287856 -197.72307 0 978900 -197.72307 -197.72307 -0.2295452 -0.14695389 -0.11686766 -0.42481406 -197.72307 0 979000 -197.72307 -197.72307 0.0080430801 0.01344655 0.085859046 -0.075176356 -197.72307 0 979100 -197.72307 -197.72307 0.00043740986 -0.028815964 0.029445924 0.00068226975 -197.72307 0 979171 -197.72307 -197.72307 0.0032895526 0.010136848 0.0089700635 -0.0092382536 -197.72307 0 Loop time of 10.383 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.720121247 -197.723071058 -197.723071058 Force two-norm initial, final = 0.670431 5.27637e-05 Force max component initial, final = 0.62103 3.25981e-05 Final line search alpha, max atom move = 1 3.25981e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0532 | 9.0532 | 9.0532 | 0.0 | 87.19 Neigh | 0.6386 | 0.6386 | 0.6386 | 0.0 | 6.15 Comm | 0.33653 | 0.33653 | 0.33653 | 0.0 | 3.24 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.017562 | 0.017562 | 0.017562 | 0.0 | 0.17 Other | | 0.3369 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 979171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979171 -197.65004 -197.65004 33.673088 -62.704196 -14.488883 178.21234 -197.65004 0 979200 -197.6522 -197.6522 8.9948923 6.7642588 -11.224356 31.444774 -197.6522 0 979300 -197.65242 -197.65242 -1.438564 3.4239116 -0.273031 -7.4665727 -197.65242 0 979400 -197.65246 -197.65246 1.1213061 0.18549259 -0.38415059 3.5625763 -197.65246 0 979500 -197.65248 -197.65248 -1.8292732 -2.6100571 -2.7021095 -0.17565307 -197.65248 0 979600 -197.65248 -197.65248 -0.10251028 -0.29268686 -0.13320544 0.11836145 -197.65248 0 979700 -197.65248 -197.65248 -0.025232023 -0.034227809 -0.042661255 0.0011929942 -197.65248 0 979800 -197.65248 -197.65248 -0.00048177382 -7.0890062e-05 -0.00084073966 -0.00053369175 -197.65248 0 979900 -197.65248 -197.65248 -3.0161828e-06 -1.230633e-05 -1.2843556e-05 1.6101337e-05 -197.65248 0 980000 -197.65248 -197.65248 3.9183713e-10 -4.8335984e-09 3.354582e-09 2.6545278e-09 -197.65248 0 980100 -197.65248 -197.65248 -1.8136542e-09 4.9664646e-09 -5.4542535e-09 -4.9531737e-09 -197.65248 0 980141 -197.65248 -197.65248 -5.2014974e-10 3.0408761e-09 -6.0907943e-09 1.489469e-09 -197.65248 0 Loop time of 18.2118 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.650036054 -197.652478712 -197.652478712 Force two-norm initial, final = 0.619861 2.27567e-11 Force max component initial, final = 0.572958 1.9586e-11 Final line search alpha, max atom move = 1 1.9586e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.704 | 14.704 | 14.704 | 0.0 | 80.74 Neigh | 2.1626 | 2.1626 | 2.1626 | 0.0 | 11.87 Comm | 0.50368 | 0.50368 | 0.50368 | 0.0 | 2.77 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.12 Other | | 0.8188 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 460 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980141 -197.58811 -197.58811 24.261841 -67.331975 -10.541788 150.65929 -197.58811 0 980200 -197.58984 -197.58984 -3.731671 -4.5433869 8.0803537 -14.73198 -197.58984 0 980300 -197.58993 -197.58993 -1.2274901 -1.9999273 -1.7496652 0.067122406 -197.58993 0 980400 -197.58994 -197.58994 2.2042989 1.8098403 1.2270437 3.5760126 -197.58994 0 980500 -197.58995 -197.58995 0.0037794137 -0.011483191 0.00030990269 0.02251153 -197.58995 0 980600 -197.58995 -197.58995 0.012710387 0.019022098 0.0069999044 0.012109157 -197.58995 0 980700 -197.58995 -197.58995 0.0053260981 -0.002341698 0.0053540587 0.012965934 -197.58995 0 980750 -197.58995 -197.58995 0.0070434296 0.0084829099 0.020544392 -0.0078970132 -197.58995 0 Loop time of 11.4397 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.588108668 -197.58994561 -197.58994561 Force two-norm initial, final = 0.540879 7.70404e-05 Force max component initial, final = 0.484499 6.60795e-05 Final line search alpha, max atom move = 1 6.60795e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2599 | 9.2599 | 9.2599 | 0.0 | 80.95 Neigh | 1.3058 | 1.3058 | 1.3058 | 0.0 | 11.41 Comm | 0.24134 | 0.24134 | 0.24134 | 0.0 | 2.11 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.16 Other | | 0.6147 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 286 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980750 -197.53656 -197.53656 13.385396 -69.923543 -7.4308765 117.51061 -197.53656 0 980800 -197.53767 -197.53767 4.362411 5.8794401 4.0687997 3.1389931 -197.53767 0 980900 -197.53772 -197.53772 0.21703364 0.21311964 0.16273929 0.275242 -197.53772 0 981000 -197.53773 -197.53773 -0.028399729 -0.012315774 -0.0077636749 -0.065119738 -197.53773 0 981100 -197.53773 -197.53773 -0.036005355 -0.0048366828 -0.11677863 0.013599253 -197.53773 0 981200 -197.53773 -197.53773 -0.0014370011 -0.004829107 -0.0094149439 0.0099330476 -197.53773 0 981300 -197.53773 -197.53773 -2.3158333e-06 1.8643293e-05 4.4535664e-06 -3.0044359e-05 -197.53773 0 981400 -197.53773 -197.53773 -1.8031373e-06 -3.3656954e-06 -1.4256353e-07 -1.9011531e-06 -197.53773 0 981500 -197.53773 -197.53773 -8.1458037e-08 -6.8765906e-08 -1.4269145e-07 -3.2916758e-08 -197.53773 0 981552 -197.53773 -197.53773 3.7244529e-10 -4.2875256e-10 -4.5431199e-09 6.0892083e-09 -197.53773 0 Loop time of 13.7212 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 = -197.536564498 -197.537726743 -197.537726743 Force two-norm initial, final = 0.447809 2.58598e-11 Force max component initial, final = 0.377987 1.95838e-11 Final line search alpha, max atom move = 1 1.95838e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 88.79 Neigh | 0.49953 | 0.49953 | 0.49953 | 0.0 | 3.64 Comm | 0.30814 | 0.30814 | 0.30814 | 0.0 | 2.25 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.01 Other | | 0.7284 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981552 -197.49666 -197.49666 13.660748 -49.216798 -4.3716255 94.570667 -197.49666 0 981600 -197.49733 -197.49733 1.7013626 1.9595737 1.2293094 1.9152047 -197.49733 0 981700 -197.49736 -197.49736 -0.28457198 -0.33113281 -0.59581388 0.073230757 -197.49736 0 981800 -197.49737 -197.49737 -0.1406169 -0.16220813 -0.1220361 -0.13760647 -197.49737 0 981900 -197.49737 -197.49737 0.0074874707 0.017343754 -0.09690909 0.10202775 -197.49737 0 982000 -197.49737 -197.49737 -0.001770011 0.0013688231 0.010981068 -0.017659925 -197.49737 0 982100 -197.49737 -197.49737 -0.00016789423 -0.00040454555 -0.00067936552 0.00058022837 -197.49737 0 982200 -197.49737 -197.49737 -0.0014309045 -0.00088241253 -0.0015827876 -0.0018275133 -197.49737 0 982300 -197.49737 -197.49737 -3.4384069e-07 -2.2974671e-07 -3.5244103e-07 -4.4933433e-07 -197.49737 0 982323 -197.49737 -197.49737 -3.7530574e-10 3.4557877e-09 6.721515e-09 -1.130322e-08 -197.49737 0 Loop time of 13.1223 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.496658118 -197.497365561 -197.497365561 Force two-norm initial, final = 0.348905 1.36266e-09 Force max component initial, final = 0.304236 3.11839e-10 Final line search alpha, max atom move = 0.5 1.55919e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 89.00 Neigh | 0.57997 | 0.57997 | 0.57997 | 0.0 | 4.42 Comm | 0.28959 | 0.28959 | 0.28959 | 0.0 | 2.21 Output | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.16 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.01 Other | | 0.5513 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 112 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 : 982323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982323 -197.46886 -197.46886 7.8686994 -19.083459 -17.141241 59.830798 -197.46886 0 982400 -197.46922 -197.46922 1.0805425 0.26835553 2.6774131 0.29585884 -197.46922 0 982500 -197.46923 -197.46923 0.79081732 1.2465274 1.2555737 -0.12964915 -197.46923 0 982600 -197.46923 -197.46923 -0.25922284 -0.4449758 -0.066707489 -0.26598523 -197.46923 0 982700 -197.46923 -197.46923 0.32586967 0.16885149 0.37503989 0.43371764 -197.46923 0 982800 -197.46923 -197.46923 0.13588349 0.084572842 0.070920393 0.25215724 -197.46923 0 982900 -197.46923 -197.46923 -0.018548891 0.07334578 -0.11205276 -0.016939697 -197.46923 0 983000 -197.46923 -197.46923 -0.0032253711 4.6303479e-05 -0.027584667 0.01786225 -197.46923 0 983052 -197.46923 -197.46923 0.00025509571 0.0027322858 0.0033631889 -0.0053301876 -197.46923 0 Loop time of 12.3113 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.468863804 -197.469229494 -197.469229494 Force two-norm initial, final = 0.213757 2.4447e-05 Force max component initial, final = 0.192501 1.71488e-05 Final line search alpha, max atom move = 1 1.71488e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 88.35 Neigh | 0.41479 | 0.41479 | 0.41479 | 0.0 | 3.37 Comm | 0.35878 | 0.35878 | 0.35878 | 0.0 | 2.91 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.01 Other | | 0.6587 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 983052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983052 -197.45341 -197.45341 2.0549493 -22.445371 -13.006151 41.61637 -197.45341 0 983100 -197.45351 -197.45351 2.175202 3.5166885 3.1146129 -0.10569536 -197.45351 0 983200 -197.45352 -197.45352 -0.49191571 -0.018922465 -0.38203217 -1.0747925 -197.45352 0 983300 -197.45352 -197.45352 0.015510902 -0.035710633 0.011848248 0.07039509 -197.45352 0 983400 -197.45352 -197.45352 0.0023037688 0.0027674659 0.0018009196 0.0023429209 -197.45352 0 983500 -197.45352 -197.45352 -3.0371597e-06 -3.2440058e-05 2.7679857e-05 -4.3512776e-06 -197.45352 0 983600 -197.45352 -197.45352 -5.1124276e-07 -1.5407863e-07 -4.9509057e-07 -8.8455909e-07 -197.45352 0 983700 -197.45352 -197.45352 7.7355835e-10 -1.2618456e-09 -9.4556544e-10 4.528086e-09 -197.45352 0 983800 -197.45352 -197.45352 7.0595571e-10 6.8855726e-10 -2.2273701e-11 1.4515836e-09 -197.45352 0 983809 -197.45352 -197.45352 2.8322305e-10 7.3381493e-10 1.5944688e-10 -4.3592657e-11 -197.45352 0 Loop time of 12.6389 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.453410647 -197.45351834 -197.45351834 Force two-norm initial, final = 0.15934 2.6915e-12 Force max component initial, final = 0.133915 2.36151e-12 Final line search alpha, max atom move = 1 2.36151e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.396 | 11.396 | 11.396 | 0.0 | 90.17 Neigh | 0.33976 | 0.33976 | 0.33976 | 0.0 | 2.69 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 2.04 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.6431 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 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 : 983809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983809 -197.45226 -197.45226 -23.396437 -18.479355 -20.78053 -30.929425 -197.45226 0 983900 -197.45229 -197.45229 0.46655698 0.38639576 0.34707891 0.66619628 -197.45229 0 984000 -197.45229 -197.45229 0.17171915 0.16484185 0.16158574 0.18872987 -197.45229 0 984100 -197.45229 -197.45229 0.3257445 0.058189055 0.049309223 0.86973523 -197.45229 0 984200 -197.45229 -197.45229 -0.011203839 0.017313124 -0.04253359 -0.0083910498 -197.45229 0 984300 -197.45229 -197.45229 0.003494092 0.062894765 -0.013290322 -0.039122167 -197.45229 0 984341 -197.45229 -197.45229 7.1018104e-06 -0.0021158646 -0.00098022421 0.0031173942 -197.45229 0 Loop time of 9.0344 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.45225511 -197.452294083 -197.452294083 Force two-norm initial, final = 0.134015 1.92848e-05 Force max component initial, final = 0.0995289 1.00307e-05 Final line search alpha, max atom move = 1 1.00307e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9788 | 7.9788 | 7.9788 | 0.0 | 88.32 Neigh | 0.37081 | 0.37081 | 0.37081 | 0.0 | 4.10 Comm | 0.19449 | 0.19449 | 0.19449 | 0.0 | 2.15 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.4891 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 80 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 : 984341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984341 -197.46586 -197.46586 5.0756345 37.393792 18.610198 -40.777086 -197.46586 0 984400 -197.46595 -197.46595 -4.4308951 -4.1884027 -4.108845 -4.9954377 -197.46595 0 984500 -197.46596 -197.46596 0.31045758 -0.36886659 0.27750197 1.0227374 -197.46596 0 984600 -197.46596 -197.46596 -0.028996406 -0.04834916 -0.11897523 0.080335175 -197.46596 0 984700 -197.46596 -197.46596 -0.044308099 -0.031183296 -0.035374761 -0.066366241 -197.46596 0 984800 -197.46596 -197.46596 0.0055557863 0.072640713 0.043241973 -0.099215328 -197.46596 0 984900 -197.46596 -197.46596 0.021858966 0.034687688 0.038472198 -0.0075829859 -197.46596 0 985000 -197.46596 -197.46596 0.0032675185 0.0034704093 0.0019767338 0.0043554123 -197.46596 0 985100 -197.46596 -197.46596 0.0015613439 0.0022548419 0.0024338879 -4.6979648e-06 -197.46596 0 985200 -197.46596 -197.46596 2.3228721e-05 2.8923594e-05 3.3309888e-05 7.452683e-06 -197.46596 0 985300 -197.46596 -197.46596 1.0025328e-08 3.0269583e-07 -1.6009363e-07 -1.1252621e-07 -197.46596 0 985400 -197.46596 -197.46596 -4.2262283e-09 2.1158707e-08 -1.5371722e-08 -1.846567e-08 -197.46596 0 985420 -197.46596 -197.46596 -3.9380208e-09 -2.96213e-10 -7.9067605e-09 -3.611089e-09 -197.46596 0 Loop time of 18.1484 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.46586364 -197.465963465 -197.465963465 Force two-norm initial, final = 0.188688 3.31522e-11 Force max component initial, final = 0.131199 2.54395e-11 Final line search alpha, max atom move = 1 2.54395e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.355 | 16.355 | 16.355 | 0.0 | 90.12 Neigh | 0.50136 | 0.50136 | 0.50136 | 0.0 | 2.76 Comm | 0.33318 | 0.33318 | 0.33318 | 0.0 | 1.84 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.022926 | 0.022926 | 0.022926 | 0.0 | 0.13 Other | | 0.935 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 985420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985420 -197.49186 -197.49186 -9.6598781 23.657936 16.399961 -69.037531 -197.49186 0 985500 -197.49217 -197.49217 1.5930539 3.1345354 -0.64954631 2.2941727 -197.49217 0 985600 -197.49218 -197.49218 -0.87669188 0.084907354 -0.32492169 -2.3900613 -197.49218 0 985700 -197.49218 -197.49218 0.56685592 1.1139141 0.34149246 0.24516123 -197.49218 0 985800 -197.49218 -197.49218 0.039488391 0.10046228 0.090018569 -0.07201568 -197.49218 0 985900 -197.49218 -197.49218 0.0017740928 0.0030354557 -0.0010852076 0.0033720304 -197.49218 0 986000 -197.49218 -197.49218 0.00039068109 0.00018223609 0.00067419863 0.00031560854 -197.49218 0 986100 -197.49218 -197.49218 4.1391203e-06 1.579414e-05 1.0087696e-05 -1.3464475e-05 -197.49218 0 986193 -197.49218 -197.49218 4.3942528e-09 2.5407207e-07 2.570724e-07 -4.9796172e-07 -197.49218 0 Loop time of 13.4973 on 1 procs for 773 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.491864262 -197.492182136 -197.492182136 Force two-norm initial, final = 0.243774 3.33649e-09 Force max component initial, final = 0.222129 1.60232e-09 Final line search alpha, max atom move = 0.5 8.01162e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.832 | 11.832 | 11.832 | 0.0 | 87.66 Neigh | 0.63174 | 0.63174 | 0.63174 | 0.0 | 4.68 Comm | 0.3021 | 0.3021 | 0.3021 | 0.0 | 2.24 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 0.01 Other | | 0.729 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 156 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 : 986193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986193 -197.52922 -197.52922 -17.53988 34.432123 5.7636609 -92.815424 -197.52922 0 986200 -197.52967 -197.52967 5.0692922 3.7547233 4.5421307 6.9110227 -197.52967 0 986300 -197.52987 -197.52987 0.18439406 -0.4405533 -1.0700196 2.0637551 -197.52987 0 986400 -197.52988 -197.52988 -0.83738239 0.00065059604 -1.3278946 -1.1849032 -197.52988 0 986500 -197.52989 -197.52989 0.078361725 0.30619682 0.10922592 -0.18033756 -197.52989 0 986600 -197.52989 -197.52989 0.00072154626 -0.0018362124 0.0010326932 0.002968158 -197.52989 0 986700 -197.52989 -197.52989 5.7255836e-07 1.9287254e-06 3.6585157e-07 -5.7690184e-07 -197.52989 0 986800 -197.52989 -197.52989 2.6766958e-09 -2.3946418e-08 -1.3295467e-07 1.6493117e-07 -197.52989 0 986900 -197.52989 -197.52989 5.5953183e-10 1.159286e-09 2.4769874e-10 2.7161077e-10 -197.52989 0 986982 -197.52989 -197.52989 -3.8319392e-10 -3.7617289e-10 -5.5249132e-10 -2.2091755e-10 -197.52989 0 Loop time of 13.6736 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.529217125 -197.529885444 -197.529885444 Force two-norm initial, final = 0.324403 2.74227e-12 Force max component initial, final = 0.298609 1.7773e-12 Final line search alpha, max atom move = 1 1.7773e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 86.90 Neigh | 0.7551 | 0.7551 | 0.7551 | 0.0 | 5.52 Comm | 0.36735 | 0.36735 | 0.36735 | 0.0 | 2.69 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.15 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.01 Other | | 0.6465 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 986982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986982 -197.57717 -197.57717 -15.875371 51.174784 13.966787 -112.76768 -197.57717 0 987000 -197.57808 -197.57808 31.792316 41.520832 19.560285 34.295832 -197.57808 0 987100 -197.5783 -197.5783 -4.8570314 -6.5054809 -2.4605225 -5.6050909 -197.5783 0 987200 -197.57832 -197.57832 -2.3957658 -2.1233084 -3.0834744 -1.9805148 -197.57832 0 987300 -197.57832 -197.57832 -0.49097663 -0.64919654 -0.52188389 -0.30184946 -197.57832 0 987400 -197.57832 -197.57832 -0.088088562 -0.01559207 -0.19448222 -0.054191398 -197.57832 0 987500 -197.57832 -197.57832 0.0039088518 -0.023552611 -0.19300459 0.22828376 -197.57832 0 987600 -197.57832 -197.57832 0.023274892 -0.019329046 0.019632069 0.069521654 -197.57832 0 987700 -197.57832 -197.57832 0.00944715 -0.00023479092 -0.0015829619 0.030159203 -197.57832 0 987800 -197.57832 -197.57832 0.00011275036 0.0003999816 -0.00043538187 0.00037365134 -197.57832 0 987891 -197.57832 -197.57832 -1.9803765e-06 -7.9018642e-06 6.4011411e-06 -4.4404064e-06 -197.57832 0 Loop time of 16.1709 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.577165448 -197.578320663 -197.578320663 Force two-norm initial, final = 0.407865 1.38012e-07 Force max component initial, final = 0.362746 3.15285e-08 Final line search alpha, max atom move = 1 3.15285e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 86.24 Neigh | 1.114 | 1.114 | 1.114 | 0.0 | 6.89 Comm | 0.37124 | 0.37124 | 0.37124 | 0.0 | 2.30 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.11 Other | | 0.7215 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 252 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987891 -197.63563 -197.63563 -14.297986 65.925906 21.740246 -130.56011 -197.63563 0 987900 -197.63682 -197.63682 -9.301457 -75.066139 20.045402 27.116366 -197.63682 0 988000 -197.63722 -197.63722 0.77333704 -1.0675411 0.23268975 3.1548625 -197.63722 0 988100 -197.63726 -197.63726 1.326168 0.34800474 1.2157986 2.4147005 -197.63726 0 988200 -197.63726 -197.63726 0.028140138 0.074949509 0.12191901 -0.1124481 -197.63726 0 988300 -197.63726 -197.63726 0.02719098 -0.14794712 0.27736362 -0.047843561 -197.63726 0 988400 -197.63726 -197.63726 0.0073587001 -0.0048432969 0.014636411 0.012282986 -197.63726 0 988500 -197.63726 -197.63726 -0.01231485 -0.0099640984 -0.01884308 -0.0081373729 -197.63726 0 988600 -197.63726 -197.63726 -4.2572731e-05 -0.00069112034 -0.0004025868 0.00096598895 -197.63726 0 988700 -197.63726 -197.63726 -3.4476673e-07 -2.5861124e-05 2.7883367e-05 -3.0565435e-06 -197.63726 0 988716 -197.63726 -197.63726 -2.4730642e-06 1.1291699e-05 9.1541783e-06 -2.7865069e-05 -197.63726 0 Loop time of 14.7283 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 = -197.635628281 -197.637260042 -197.637260042 Force two-norm initial, final = 0.484017 1.04238e-07 Force max component initial, final = 0.419886 8.96267e-08 Final line search alpha, max atom move = 1 8.96267e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 85.21 Neigh | 0.97966 | 0.97966 | 0.97966 | 0.0 | 6.65 Comm | 0.41978 | 0.41978 | 0.41978 | 0.0 | 2.85 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.042422 | 0.042422 | 0.042422 | 0.0 | 0.29 Other | | 0.7365 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 237 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988716 -197.70358 -197.70358 -24.397533 69.581029 15.2481 -158.02173 -197.70358 0 988800 -197.7057 -197.7057 -7.0230535 -8.937396 -9.3358028 -2.7959616 -197.7057 0 988900 -197.70578 -197.70578 2.0106582 0.30954469 0.46933445 5.2530956 -197.70578 0 989000 -197.70579 -197.70579 0.21180664 0.14399022 0.14757393 0.34385578 -197.70579 0 989100 -197.70579 -197.70579 -0.14138186 0.19511809 0.0045345528 -0.62379823 -197.70579 0 989200 -197.70579 -197.70579 0.050257244 -0.032080253 0.22413866 -0.041286679 -197.70579 0 989300 -197.70579 -197.70579 -0.091688696 -0.17511898 -0.018635998 -0.08131111 -197.70579 0 989400 -197.70579 -197.70579 0.082082135 0.080630191 0.066133283 0.099482931 -197.70579 0 989500 -197.70579 -197.70579 0.0022285983 0.0073970213 -0.013346536 0.01263531 -197.70579 0 989600 -197.70579 -197.70579 0.0001835727 0.0012899246 -0.0004845265 -0.00025467999 -197.70579 0 989700 -197.70579 -197.70579 0.0012654351 0.0013635992 0.0023394092 9.3297012e-05 -197.70579 0 989737 -197.70579 -197.70579 -0.00013705922 4.1106754e-05 -0.00037474725 -7.753716e-05 -197.70579 0 Loop time of 18.1441 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.703583282 -197.705791533 -197.705791533 Force two-norm initial, final = 0.567133 1.4685e-06 Force max component initial, final = 0.508092 1.20473e-06 Final line search alpha, max atom move = 1 1.20473e-06 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.472 | 15.472 | 15.472 | 0.0 | 85.27 Neigh | 1.2581 | 1.2581 | 1.2581 | 0.0 | 6.93 Comm | 0.62336 | 0.62336 | 0.62336 | 0.0 | 3.44 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 0.01 Other | | 0.7882 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 282 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989737 -197.77891 -197.77891 -27.224097 67.948585 23.367344 -172.98822 -197.77891 0 989800 -197.78144 -197.78144 -9.5004343 -12.794596 -9.9162816 -5.7904255 -197.78144 0 989900 -197.78155 -197.78155 -1.1460472 -0.3968669 -0.87414705 -2.1671275 -197.78155 0 990000 -197.78156 -197.78156 -0.090283617 -0.069921369 -0.27047416 0.069544681 -197.78156 0 990100 -197.78156 -197.78156 0.017234077 0.028142724 0.027737476 -0.0041779694 -197.78156 0 990200 -197.78156 -197.78156 0.00012287601 -1.5077989e-06 0.00058372613 -0.0002135903 -197.78156 0 990300 -197.78156 -197.78156 0.00022183033 -0.00062225433 0.00080522434 0.00048252097 -197.78156 0 990400 -197.78156 -197.78156 1.8672928e-06 -2.7619712e-06 7.8613625e-07 7.5777133e-06 -197.78156 0 990500 -197.78156 -197.78156 -2.3755379e-09 -1.0295024e-08 4.5887793e-09 -1.4203694e-09 -197.78156 0 990589 -197.78156 -197.78156 -5.0359782e-09 3.6137617e-09 -1.188879e-08 -6.8329068e-09 -197.78156 0 Loop time of 14.8288 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.778906723 -197.781559001 -197.781559001 Force two-norm initial, final = 0.613123 4.61888e-11 Force max component initial, final = 0.556076 3.82095e-11 Final line search alpha, max atom move = 1 3.82095e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 87.46 Neigh | 0.86703 | 0.86703 | 0.86703 | 0.0 | 5.85 Comm | 0.23765 | 0.23765 | 0.23765 | 0.0 | 1.60 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.01 Other | | 0.753 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 176 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 : 990589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990589 -197.85889 -197.85889 -52.882792 51.301272 22.255026 -232.20467 -197.85889 0 990600 -197.8617 -197.8617 11.44858 39.816237 17.072068 -22.542566 -197.8617 0 990700 -197.86257 -197.86257 7.3477342 3.1100291 6.2116834 12.72149 -197.86257 0 990800 -197.86265 -197.86265 -3.3845348 -1.4398029 -3.1930964 -5.520705 -197.86265 0 990900 -197.86267 -197.86267 0.0050100381 -0.63152559 -1.2132885 1.8598442 -197.86267 0 991000 -197.86269 -197.86269 -0.29359879 -0.25793852 -0.35286387 -0.26999399 -197.86269 0 991100 -197.86269 -197.86269 -0.119284 -0.42813714 -0.16297543 0.23326056 -197.86269 0 991200 -197.86269 -197.86269 -0.009147858 0.0036058038 0.046610808 -0.077660186 -197.86269 0 991300 -197.86269 -197.86269 0.00064798518 -0.016447505 0.019864082 -0.0014726209 -197.86269 0 991400 -197.86269 -197.86269 -0.0061379946 -0.011008948 0.00086560607 -0.0082706416 -197.86269 0 991401 -197.86269 -197.86269 0.00037261674 -0.00021010874 -0.00074143367 0.0020693926 -197.86269 0 Loop time of 15.7452 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.858890936 -197.862690722 -197.862690722 Force two-norm initial, final = 0.777985 1.45693e-05 Force max component initial, final = 0.746257 6.65211e-06 Final line search alpha, max atom move = 1 6.65211e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.346 | 12.346 | 12.346 | 0.0 | 78.41 Neigh | 2.1574 | 2.1574 | 2.1574 | 0.0 | 13.70 Comm | 0.52991 | 0.52991 | 0.52991 | 0.0 | 3.37 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.01 Other | | 0.7098 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 462 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991401 -197.94229 -197.94229 -56.558154 40.664754 24.233658 -234.57287 -197.94229 0 991500 -197.94634 -197.94634 -9.3308307 -1.3164896 -11.807374 -14.868628 -197.94634 0 991600 -197.94647 -197.94647 0.295269 0.88458372 -0.22152664 0.22274991 -197.94647 0 991700 -197.94647 -197.94647 0.20777893 0.13222139 0.27938395 0.21173144 -197.94647 0 991800 -197.94647 -197.94647 -0.0045119185 -0.77698934 0.24201792 0.52143566 -197.94647 0 991900 -197.94647 -197.94647 0.17708727 0.047714575 0.26066348 0.22288375 -197.94647 0 992000 -197.94647 -197.94647 0.10554795 0.0098625008 0.31208624 -0.0053048973 -197.94647 0 992100 -197.94647 -197.94647 -0.01199023 -0.023069421 0.11904125 -0.13194252 -197.94647 0 992200 -197.94647 -197.94647 0.003148906 0.0055081773 0.0021882247 0.0017503161 -197.94647 0 992288 -197.94647 -197.94647 -0.0040721588 -0.0037195599 -0.0082676479 -0.00022926845 -197.94647 0 Loop time of 15.5324 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.942289267 -197.946472846 -197.946472846 Force two-norm initial, final = 0.779805 2.92631e-05 Force max component initial, final = 0.753575 2.65481e-05 Final line search alpha, max atom move = 1 2.65481e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.617 | 13.617 | 13.617 | 0.0 | 87.67 Neigh | 0.81572 | 0.81572 | 0.81572 | 0.0 | 5.25 Comm | 0.43589 | 0.43589 | 0.43589 | 0.0 | 2.81 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.01 Other | | 0.6615 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 181 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992288 -198.02622 -198.02622 -44.550995 32.138865 30.297072 -196.08892 -198.02622 0 992300 -198.0287 -198.0287 -9.8921101 2.2140108 24.638567 -56.528908 -198.0287 0 992400 -198.02951 -198.02951 7.4104959 9.6313575 4.7086791 7.8914511 -198.02951 0 992500 -198.02963 -198.02963 -3.7489386 -4.5131867 -3.9704825 -2.7631467 -198.02963 0 992600 -198.02968 -198.02968 -1.328992 -0.289483 0.0019123863 -3.6994055 -198.02968 0 992700 -198.0297 -198.0297 0.16962665 0.12950514 0.24395811 0.1354167 -198.0297 0 992800 -198.0297 -198.0297 0.19606882 0.77981744 0.16495906 -0.35657003 -198.0297 0 992900 -198.02971 -198.02971 -0.1638487 -0.19750154 -0.0099650743 -0.28407947 -198.02971 0 993000 -198.02971 -198.02971 0.00071788783 0.0044705595 -0.014086423 0.011769527 -198.02971 0 993100 -198.02971 -198.02971 -0.017513935 0.038325679 -0.030470689 -0.060396795 -198.02971 0 993200 -198.02971 -198.02971 -0.0013184643 0.0013688327 -0.004805132 -0.00051909356 -198.02971 0 993300 -198.02971 -198.02971 -0.012910474 -0.02429678 -0.0045601485 -0.0098744939 -198.02971 0 993400 -198.02971 -198.02971 0.00042370077 -0.00020337173 0.00064811502 0.000826359 -198.02971 0 993500 -198.02971 -198.02971 -3.9851129e-07 1.599537e-07 1.2136684e-06 -2.569156e-06 -198.02971 0 993563 -198.02971 -198.02971 1.0651387e-08 -7.1774917e-08 -9.3339321e-08 1.970684e-07 -198.02971 0 Loop time of 23.9081 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.026215596 -198.029705572 -198.029705572 Force two-norm initial, final = 0.657642 1.76584e-09 Force max component initial, final = 0.629654 6.32929e-10 Final line search alpha, max atom move = 0.5 3.16464e-10 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.264 | 19.264 | 19.264 | 0.0 | 80.57 Neigh | 2.7541 | 2.7541 | 2.7541 | 0.0 | 11.52 Comm | 0.61474 | 0.61474 | 0.61474 | 0.0 | 2.57 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.023054 | 0.023054 | 0.023054 | 0.0 | 0.10 Other | | 1.252 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 577 Dangerous builds = 502 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993563 -198.10518 -198.10518 -42.668376 11.201237 37.554389 -176.76076 -198.10518 0 993600 -198.10786 -198.10786 1.4034958 3.2829921 -4.2821321 5.2096274 -198.10786 0 993700 -198.10811 -198.10811 1.5237756 2.611894 -4.2205008 6.1799336 -198.10811 0 993800 -198.10811 -198.10811 -0.31627117 -0.22627782 -0.36792821 -0.35460748 -198.10811 0 993900 -198.10812 -198.10812 -0.14781787 0.12780201 -0.10603415 -0.46522149 -198.10812 0 994000 -198.10812 -198.10812 0.06357392 -0.15792225 0.201102 0.14754201 -198.10812 0 994100 -198.10812 -198.10812 0.0070966162 -0.0067555166 0.0074402936 0.020605072 -198.10812 0 994200 -198.10812 -198.10812 0.0044178487 0.013328563 0.0090590008 -0.0091340178 -198.10812 0 994228 -198.10812 -198.10812 0.00029494661 0.00093702633 0.00080213345 -0.00085431994 -198.10812 0 Loop time of 11.665 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10518431 -198.108115688 -198.108115688 Force two-norm initial, final = 0.592972 6.16689e-06 Force max component initial, final = 0.56739 3.00656e-06 Final line search alpha, max atom move = 1 3.00656e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 85.83 Neigh | 0.66235 | 0.66235 | 0.66235 | 0.0 | 5.68 Comm | 0.26215 | 0.26215 | 0.26215 | 0.0 | 2.25 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.01 Other | | 0.7273 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 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 : 994228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994228 -198.17443 -198.17443 -29.347958 8.4530466 53.770267 -150.26719 -198.17443 0 994300 -198.17654 -198.17654 -8.1477051 -15.145124 -14.397848 5.099857 -198.17654 0 994400 -198.17661 -198.17661 -2.7769545 -2.0781604 -1.4731391 -4.7795639 -198.17661 0 994500 -198.17662 -198.17662 1.5922875 1.2628332 2.1755588 1.3384704 -198.17662 0 994600 -198.17662 -198.17662 -0.10492778 0.050517625 -0.20766393 -0.15763703 -198.17662 0 994700 -198.17662 -198.17662 -0.0036951728 -0.0044811566 -0.0015861168 -0.005018245 -198.17662 0 994800 -198.17662 -198.17662 -8.4975289e-07 6.2542172e-05 -1.9032672e-06 -6.3188163e-05 -198.17662 0 994900 -198.17662 -198.17662 1.4405599e-06 2.0018857e-06 1.8388963e-06 4.808977e-07 -198.17662 0 995000 -198.17662 -198.17662 4.3368662e-08 2.5435926e-07 -1.8293315e-07 5.8679874e-08 -198.17662 0 995027 -198.17662 -198.17662 2.4006079e-09 1.6486044e-09 1.924005e-09 3.6292143e-09 -198.17662 0 Loop time of 14.4783 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 = -198.174426659 -198.176620131 -198.176620131 Force two-norm initial, final = 0.522771 2.06836e-11 Force max component initial, final = 0.482207 1.16491e-11 Final line search alpha, max atom move = 1 1.16491e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 84.21 Neigh | 1.2743 | 1.2743 | 1.2743 | 0.0 | 8.80 Comm | 0.31827 | 0.31827 | 0.31827 | 0.0 | 2.20 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.01 Other | | 0.6915 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23431 ave 23431 max 23431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23431 Ave neighs/atom = 201.991 Neighbor list builds = 274 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995027 -198.22977 -198.22977 -17.248961 -10.519442 71.542581 -112.77002 -198.22977 0 995100 -198.23106 -198.23106 -0.35469536 3.1666425 1.2508573 -5.4815859 -198.23106 0 995200 -198.23113 -198.23113 -1.824711 -1.9809037 -1.7565066 -1.7367227 -198.23113 0 995300 -198.23115 -198.23115 0.28305543 0.44607618 0.30426004 0.098830069 -198.23115 0 995400 -198.23115 -198.23115 -0.015653703 -0.00081727697 -0.01299649 -0.033147343 -198.23115 0 995500 -198.23116 -198.23116 -0.082651826 -0.14439844 0.073705615 -0.17726265 -198.23116 0 995600 -198.23116 -198.23116 0.0055826131 -0.00052110622 0.024652199 -0.0073832535 -198.23116 0 995700 -198.23116 -198.23116 0.032533727 0.034264727 0.031267008 0.032069447 -198.23116 0 995800 -198.23116 -198.23116 0.0031719725 0.00080710969 0.0032280678 0.0054807399 -198.23116 0 995900 -198.23116 -198.23116 0.00230023 0.0025276056 0.0023748162 0.0019982683 -198.23116 0 996000 -198.23116 -198.23116 2.1373988e-05 8.1880099e-05 -9.0552368e-05 7.2794232e-05 -198.23116 0 996100 -198.23116 -198.23116 -3.4224182e-07 1.7758775e-06 4.5427491e-06 -7.345352e-06 -198.23116 0 996200 -198.23116 -198.23116 -1.0030628e-07 -1.2387436e-07 -1.0335451e-07 -7.3689951e-08 -198.23116 0 996245 -198.23116 -198.23116 2.6458587e-08 -2.2247382e-08 2.2254866e-08 7.9368276e-08 -198.23116 0 Loop time of 21.6118 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.229766369 -198.231155035 -198.231155035 Force two-norm initial, final = 0.437218 2.74871e-10 Force max component initial, final = 0.361807 2.54697e-10 Final line search alpha, max atom move = 1 2.54697e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.464 | 18.464 | 18.464 | 0.0 | 85.44 Neigh | 1.6468 | 1.6468 | 1.6468 | 0.0 | 7.62 Comm | 0.44397 | 0.44397 | 0.44397 | 0.0 | 2.05 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 1.054 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23271 ave 23271 max 23271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23271 Ave neighs/atom = 200.612 Neighbor list builds = 322 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996245 -198.26879 -198.26879 -10.34427 -32.545832 78.69883 -77.185809 -198.26879 0 996300 -198.26947 -198.26947 -1.0715594 -4.1016034 -0.26068464 1.1476099 -198.26947 0 996400 -198.2695 -198.2695 1.3486585 1.2712909 0.87943849 1.8952461 -198.2695 0 996500 -198.2695 -198.2695 -0.44037601 -0.66641739 -0.29068484 -0.3640258 -198.2695 0 996600 -198.2695 -198.2695 0.038706904 0.040045581 0.033970576 0.042104556 -198.2695 0 996700 -198.2695 -198.2695 0.042861419 0.066635131 0.020385183 0.041563944 -198.2695 0 996800 -198.2695 -198.2695 0.0022353719 0.0017880688 0.0012177866 0.0037002604 -198.2695 0 996900 -198.2695 -198.2695 0.003193549 -0.00214986 0.0040022346 0.0077282724 -198.2695 0 997000 -198.2695 -198.2695 1.1240252e-05 0.000222638 0.00015184177 -0.000340759 -198.2695 0 997022 -198.2695 -198.2695 -5.4583821e-08 1.1196507e-06 1.3687012e-06 -2.6521034e-06 -198.2695 0 Loop time of 13.2474 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.268791968 -198.269497457 -198.269497457 Force two-norm initial, final = 0.373027 3.06281e-08 Force max component initial, final = 0.252457 8.50917e-09 Final line search alpha, max atom move = 0.5 4.25458e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 88.22 Neigh | 0.41046 | 0.41046 | 0.41046 | 0.0 | 3.10 Comm | 0.36744 | 0.36744 | 0.36744 | 0.0 | 2.77 Output | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.13 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.764 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23279 ave 23279 max 23279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23279 Ave neighs/atom = 200.681 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 : 997022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997022 -198.29085 -198.29085 2.7683004 -49.758016 92.49538 -34.432463 -198.29085 0 997100 -198.29109 -198.29109 -1.7905633 -0.99200123 -1.3052172 -3.0744715 -198.29109 0 997200 -198.29109 -198.29109 0.13819513 0.88219547 1.2328344 -1.7004445 -198.29109 0 997300 -198.2911 -198.2911 -0.42092282 -0.41630365 -0.47375388 -0.37271091 -198.2911 0 997400 -198.2911 -198.2911 -0.0190169 -0.030136173 0.063076881 -0.089991408 -198.2911 0 997500 -198.2911 -198.2911 0.0052260906 0.0021179693 -0.0030010548 0.016561357 -198.2911 0 997511 -198.2911 -198.2911 -0.0091386674 -0.01718433 -0.00070593779 -0.0095257343 -198.2911 0 Loop time of 8.56975 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.290845714 -198.291095439 -198.291095439 Force two-norm initial, final = 0.355883 6.65827e-05 Force max component initial, final = 0.296695 5.51364e-05 Final line search alpha, max atom move = 1 5.51364e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4117 | 7.4117 | 7.4117 | 0.0 | 86.49 Neigh | 0.47522 | 0.47522 | 0.47522 | 0.0 | 5.55 Comm | 0.21451 | 0.21451 | 0.21451 | 0.0 | 2.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.4672 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23079 ave 23079 max 23079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23079 Ave neighs/atom = 198.957 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997511 -198.29684 -198.29684 3.5221644 -68.327397 85.244642 -6.3507516 -198.29684 0 997600 -198.29694 -198.29694 0.26177129 0.11777981 0.31863652 0.34889753 -198.29694 0 997700 -198.29694 -198.29694 -0.013238005 0.014808624 0.018669065 -0.073191704 -198.29694 0 997800 -198.29694 -198.29694 0.00022562787 0.00063567958 -0.0048326477 0.0048738518 -198.29694 0 997900 -198.29694 -198.29694 1.16806e-06 1.6870069e-06 -6.5201779e-06 8.337351e-06 -198.29694 0 998000 -198.29694 -198.29694 7.498381e-06 -6.374291e-07 -2.3009643e-05 4.6142215e-05 -198.29694 0 998100 -198.29694 -198.29694 9.7102654e-06 -1.4343571e-05 1.0897038e-05 3.2577329e-05 -198.29694 0 998200 -198.29694 -198.29694 1.7282563e-06 1.4227964e-05 -4.4196125e-06 -4.6235825e-06 -198.29694 0 998280 -198.29694 -198.29694 -8.1923876e-10 1.4148696e-08 9.1959844e-09 -2.5802397e-08 -198.29694 0 Loop time of 12.6398 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.296836215 -198.296936538 -198.296936538 Force two-norm initial, final = 0.351153 1.59719e-09 Force max component initial, final = 0.273441 3.76194e-10 Final line search alpha, max atom move = 0.5 1.88097e-10 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.719 | 11.719 | 11.719 | 0.0 | 92.72 Neigh | 0.026847 | 0.026847 | 0.026847 | 0.0 | 0.21 Comm | 0.24644 | 0.24644 | 0.24644 | 0.0 | 1.95 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.01 Other | | 0.6453 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 998280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998280 -198.2898 -198.2898 -3.013864 -94.141645 75.431931 9.6681219 -198.2898 0 998300 -198.28992 -198.28992 0.50517808 0.21739313 0.6278711 0.67027002 -198.28992 0 998400 -198.28992 -198.28992 -0.014314448 0.032960134 -0.081833619 0.0059301415 -198.28992 0 998500 -198.28992 -198.28992 -0.013774728 -0.024006734 0.03294223 -0.050259681 -198.28992 0 998523 -198.28992 -198.28992 0.0023154344 8.5918446e-05 -0.00084835525 0.00770874 -198.28992 0 Loop time of 4.02994 on 1 procs for 243 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.289795884 -198.28992003 -198.28992003 Force two-norm initial, final = 0.388359 2.95745e-05 Force max component initial, final = 0.301986 2.47266e-05 Final line search alpha, max atom move = 1 2.47266e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7192 | 3.7192 | 3.7192 | 0.0 | 92.29 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 0.59 Comm | 0.073458 | 0.073458 | 0.073458 | 0.0 | 1.82 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.01 Other | | 0.213 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 998523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998523 -198.27328 -198.27328 1.1400746 -98.88192 71.896547 30.405597 -198.27328 0 998600 -198.27349 -198.27349 0.63871488 0.78814046 -0.25070513 1.3787093 -198.27349 0 998700 -198.2735 -198.2735 0.27562442 0.45392692 -0.028988988 0.40193534 -198.2735 0 998800 -198.2735 -198.2735 0.044901235 0.11552863 -0.015294548 0.034469624 -198.2735 0 998900 -198.2735 -198.2735 -0.00038920179 0.0048823249 -0.0088339252 0.0027839949 -198.2735 0 999000 -198.2735 -198.2735 -7.2564071e-05 -6.8235838e-05 -7.4027915e-05 -7.5428461e-05 -198.2735 0 999100 -198.2735 -198.2735 -7.4590419e-08 -3.0065133e-09 -7.9464451e-08 -1.4130029e-07 -198.2735 0 999200 -198.2735 -198.2735 -2.4723311e-08 -1.2659836e-07 2.6353938e-08 2.6074489e-08 -198.2735 0 999300 -198.2735 -198.2735 9.7453298e-09 1.8814903e-08 -6.7108529e-09 1.713194e-08 -198.2735 0 999332 -198.2735 -198.2735 7.8811883e-10 -9.9331536e-11 1.2568196e-09 1.2068685e-09 -198.2735 0 Loop time of 13.5752 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273277158 -198.273498744 -198.273498744 Force two-norm initial, final = 0.404865 6.77279e-12 Force max component initial, final = 0.317186 4.0302e-12 Final line search alpha, max atom move = 1 4.0302e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 91.56 Neigh | 0.17892 | 0.17892 | 0.17892 | 0.0 | 1.32 Comm | 0.20666 | 0.20666 | 0.20666 | 0.0 | 1.52 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.16 Other | | 0.7381 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 999332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999332 -198.25088 -198.25088 10.002063 -84.622731 65.440832 49.188088 -198.25088 0 999400 -198.25118 -198.25118 -0.17676925 -0.14941823 -0.63477593 0.25388641 -198.25118 0 999500 -198.25119 -198.25119 0.086033343 0.077110932 0.046969002 0.1340201 -198.25119 0 999600 -198.25119 -198.25119 -0.0037274447 -0.020530779 0.013434842 -0.0040863969 -198.25119 0 999700 -198.25119 -198.25119 -0.00018763942 0.0046041584 0.00042438988 -0.0055914666 -198.25119 0 999800 -198.25119 -198.25119 -6.2652987e-07 5.9416465e-06 -4.8725791e-06 -2.9486571e-06 -198.25119 0 999900 -198.25119 -198.25119 -2.2457201e-07 8.9370879e-08 1.591264e-07 -9.2221331e-07 -198.25119 0 1000000 -198.25119 -198.25119 -1.4996899e-07 -2.0538993e-07 -1.664136e-07 -7.810344e-08 -198.25119 0 1000090 -198.25119 -198.25119 5.0649149e-10 1.3893644e-09 8.6756079e-10 -7.3745072e-10 -198.25119 0 Loop time of 12.7829 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250878553 -198.251189299 -198.251189299 Force two-norm initial, final = 0.379184 1.42795e-11 Force max component initial, final = 0.271448 4.45864e-12 Final line search alpha, max atom move = 1 4.45864e-12 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 88.41 Neigh | 0.47687 | 0.47687 | 0.47687 | 0.0 | 3.73 Comm | 0.21818 | 0.21818 | 0.21818 | 0.0 | 1.71 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.7853 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1000090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000090 -198.22625 -198.22625 11.337661 -76.184077 56.477705 53.719356 -198.22625 0 1000100 -198.2265 -198.2265 -16.959987 6.4298103 -13.633536 -43.676236 -198.2265 0 1000200 -198.22657 -198.22657 -1.1312008 -1.7786576 -3.005623 1.3906783 -198.22657 0 1000300 -198.22658 -198.22658 -0.0028331978 -0.0016807862 0.017935656 -0.024754463 -198.22658 0 1000400 -198.22658 -198.22658 -0.035665259 -0.032760234 -0.04647321 -0.027762332 -198.22658 0 1000500 -198.22658 -198.22658 0.0011442096 0.0014818263 0.0009560941 0.00099470848 -198.22658 0 1000600 -198.22658 -198.22658 3.4024235e-06 -3.3278619e-05 2.2421247e-05 2.1064643e-05 -198.22658 0 1000652 -198.22658 -198.22658 1.8298021e-05 1.5842012e-05 4.2952203e-05 -3.9001515e-06 -198.22658 0 Loop time of 9.51075 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.226249283 -198.226577683 -198.226577683 Force two-norm initial, final = 0.351517 1.49832e-07 Force max component initial, final = 0.244394 1.37765e-07 Final line search alpha, max atom move = 1 1.37765e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4414 | 8.4414 | 8.4414 | 0.0 | 88.76 Neigh | 0.34173 | 0.34173 | 0.34173 | 0.0 | 3.59 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 1.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.5966 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000652 -198.20274 -198.20274 23.227163 -37.62858 48.558985 58.751084 -198.20274 0 1000700 -198.20303 -198.20303 1.218729 0.96619899 2.2951895 0.39479849 -198.20303 0 1000800 -198.20305 -198.20305 0.04767125 -1.0958393 0.16223225 1.0766208 -198.20305 0 1000900 -198.20305 -198.20305 0.090042223 -0.16050683 0.21695867 0.21367483 -198.20305 0 1001000 -198.20305 -198.20305 -0.039018665 -0.043547516 -0.050856608 -0.022651871 -198.20305 0 1001100 -198.20305 -198.20305 1.2419209e-05 0.00065653837 -0.00061254313 -6.7376175e-06 -198.20305 0 1001200 -198.20305 -198.20305 0.00014124564 0.00012928834 0.00013486456 0.00015958401 -198.20305 0 1001300 -198.20305 -198.20305 1.9440009e-08 1.3317273e-08 4.1772355e-08 3.2304002e-09 -198.20305 0 1001400 -198.20305 -198.20305 7.5068455e-10 3.1988044e-09 6.8432608e-10 -1.6310768e-09 -198.20305 0 1001500 -198.20305 -198.20305 -1.398875e-10 -5.4232669e-10 -4.8305326e-10 6.0571745e-10 -198.20305 0 1001579 -198.20305 -198.20305 -1.0701208e-09 -1.6765718e-09 -1.6104745e-09 7.6683849e-11 -198.20305 0 Loop time of 15.4097 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202740944 -198.203051115 -198.203051115 Force two-norm initial, final = 0.275068 7.48372e-12 Force max component initial, final = 0.188483 5.3804e-12 Final line search alpha, max atom move = 1 5.3804e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.901 | 13.901 | 13.901 | 0.0 | 90.21 Neigh | 0.36744 | 0.36744 | 0.36744 | 0.0 | 2.38 Comm | 0.28665 | 0.28665 | 0.28665 | 0.0 | 1.86 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.01 Other | | 0.852 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 1001579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001579 -198.18503 -198.18503 14.115534 -40.895847 35.992351 47.250097 -198.18503 0 1001600 -198.1852 -198.1852 -3.4275432 -1.7997758 -6.4039868 -2.0788671 -198.1852 0 1001700 -198.18522 -198.18522 1.7301243 1.2930837 2.8814445 1.0158447 -198.18522 0 1001800 -198.18523 -198.18523 -0.054498786 -0.099134012 0.06437727 -0.12873962 -198.18523 0 1001900 -198.18523 -198.18523 2.241876e-05 -0.019377742 -0.0019636616 0.02140866 -198.18523 0 1002000 -198.18523 -198.18523 4.1176033e-05 -0.00013449381 0.00032480455 -6.6782646e-05 -198.18523 0 1002100 -198.18523 -198.18523 3.1977098e-06 -8.8383993e-05 5.4760127e-05 4.3216995e-05 -198.18523 0 1002158 -198.18523 -198.18523 7.6409843e-08 1.4896607e-07 -1.1756529e-07 1.9782875e-07 -198.18523 0 Loop time of 9.83723 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185030981 -198.185227629 -198.185227629 Force two-norm initial, final = 0.233093 7.9938e-09 Force max component initial, final = 0.151607 1.71724e-09 Final line search alpha, max atom move = 1 1.71724e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7183 | 8.7183 | 8.7183 | 0.0 | 88.63 Neigh | 0.32155 | 0.32155 | 0.32155 | 0.0 | 3.27 Comm | 0.29819 | 0.29819 | 0.29819 | 0.0 | 3.03 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.01 Other | | 0.4978 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1002158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002158 -198.17419 -198.17419 10.75184 -20.224682 19.086071 33.394132 -198.17419 0 1002200 -198.17428 -198.17428 -0.28907486 0.23056881 -2.2274686 1.1296753 -198.17428 0 1002300 -198.1743 -198.1743 -0.96167443 -0.62835516 -2.0270373 -0.22963084 -198.1743 0 1002400 -198.1743 -198.1743 -0.41886702 -0.6677288 -1.2143248 0.62545258 -198.1743 0 1002500 -198.1743 -198.1743 -0.0028431017 0.027187886 -0.0073402064 -0.028376985 -198.1743 0 1002600 -198.1743 -198.1743 -0.00032047798 0.00010915565 -0.00056660337 -0.00050398623 -198.1743 0 1002700 -198.1743 -198.1743 -3.9082053e-06 7.1274624e-05 -7.5515095e-05 -7.4841448e-06 -198.1743 0 1002800 -198.1743 -198.1743 -1.9820512e-06 9.2745004e-07 -4.7368248e-06 -2.1367788e-06 -198.1743 0 1002855 -198.1743 -198.1743 1.4124963e-08 -1.7855469e-08 7.9609136e-08 -1.9378777e-08 -198.1743 0 Loop time of 11.8458 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174186684 -198.174298034 -198.174298034 Force two-norm initial, final = 0.140845 2.83168e-10 Force max component initial, final = 0.107158 2.55459e-10 Final line search alpha, max atom move = 1 2.55459e-10 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 91.87 Neigh | 0.37357 | 0.37357 | 0.37357 | 0.0 | 3.15 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.95 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.01 Other | | 0.4756 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1002855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002855 -198.17059 -198.17059 -10.62912 -32.651217 2.1236558 -1.3597984 -198.17059 0 1002900 -198.1706 -198.1706 0.089169495 0.076942102 0.21886455 -0.028298164 -198.1706 0 1003000 -198.17061 -198.17061 -0.025809712 -0.037582006 -0.02241284 -0.017434291 -198.17061 0 1003095 -198.17061 -198.17061 0.0065331555 0.0035788741 0.0056395551 0.010381037 -198.17061 0 Loop time of 3.97821 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170594631 -198.170605258 -198.170605258 Force two-norm initial, final = 0.105254 4.93442e-05 Force max component initial, final = 0.104781 3.33114e-05 Final line search alpha, max atom move = 1 3.33114e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6028 | 3.6028 | 3.6028 | 0.0 | 90.56 Neigh | 0.0031731 | 0.0031731 | 0.0031731 | 0.0 | 0.08 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 3.38 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.016799 | 0.016799 | 0.016799 | 0.0 | 0.42 Other | | 0.2208 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1003095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003095 -198.17446 -198.17446 -7.9133982 -2.8230618 -9.1045336 -11.812599 -198.17446 0 1003100 -198.17447 -198.17447 1.9965951 3.0072555 -1.4556282 4.4381581 -198.17447 0 1003200 -198.17447 -198.17447 -0.032518282 -0.03064837 -0.030185493 -0.036720984 -198.17447 0 1003300 -198.17447 -198.17447 0.03844298 0.14435446 -0.0092189728 -0.019806543 -198.17447 0 1003400 -198.17447 -198.17447 0.0010426573 0.0010517701 0.0013046112 0.00077159069 -198.17447 0 1003444 -198.17447 -198.17447 4.4418197e-06 -2.3966374e-05 4.5147184e-05 -7.8553506e-06 -198.17447 0 Loop time of 5.76065 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174459091 -198.174470699 -198.174470699 Force two-norm initial, final = 0.049161 2.18942e-07 Force max component initial, final = 0.0379054 1.44868e-07 Final line search alpha, max atom move = 1 1.44868e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.227 | 5.227 | 5.227 | 0.0 | 90.74 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 0.52 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 2.43 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.021029 | 0.021029 | 0.021029 | 0.0 | 0.37 Other | | 0.3427 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1003444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003444 -198.18494 -198.18494 13.55701 37.945169 -18.059432 20.785293 -198.18494 0 1003500 -198.185 -198.185 -1.1109629 -2.192495 0.32678097 -1.4671746 -198.185 0 1003600 -198.18501 -198.18501 0.030429038 0.44770849 1.1696447 -1.5260661 -198.18501 0 1003700 -198.18501 -198.18501 -0.84055562 -0.73515105 -0.56681821 -1.2196976 -198.18501 0 1003800 -198.18502 -198.18502 0.048870727 0.096835996 -0.040582184 0.090358368 -198.18502 0 1003900 -198.18502 -198.18502 0.10087463 0.1515109 0.042719738 0.10839327 -198.18502 0 1004000 -198.18502 -198.18502 0.06713753 0.037086421 0.1262852 0.038040965 -198.18502 0 1004100 -198.18502 -198.18502 0.012036463 -0.016538357 -0.014625369 0.067273114 -198.18502 0 1004200 -198.18502 -198.18502 0.027320736 0.029266773 -0.097959123 0.15065456 -198.18502 0 1004300 -198.18502 -198.18502 -0.0050325942 -0.0080421332 -0.0014250609 -0.0056305886 -198.18502 0 1004400 -198.18502 -198.18502 -0.00032903666 4.2644299e-05 0.0001671559 -0.0011969102 -198.18502 0 1004500 -198.18502 -198.18502 1.555927e-09 -3.7414395e-07 4.8791042e-07 -1.090987e-07 -198.18502 0 1004600 -198.18502 -198.18502 1.540077e-09 5.1763835e-09 2.1979898e-10 -7.7595153e-10 -198.18502 0 1004700 -198.18502 -198.18502 -6.0198605e-10 -3.3375195e-10 -6.0409879e-10 -8.6810741e-10 -198.18502 0 1004713 -198.18502 -198.18502 1.5452253e-10 2.9055876e-10 4.9250458e-10 -3.1949576e-10 -198.18502 0 Loop time of 21.1211 on 1 procs for 1269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184937926 -198.185017259 -198.185017259 Force two-norm initial, final = 0.151109 2.86893e-12 Force max component initial, final = 0.121756 1.58063e-12 Final line search alpha, max atom move = 1 1.58063e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 92.08 Neigh | 0.37968 | 0.37968 | 0.37968 | 0.0 | 1.80 Comm | 0.31577 | 0.31577 | 0.31577 | 0.0 | 1.50 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 0.01 Other | | 0.9734 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1004713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004713 -198.20231 -198.20231 -16.912305 41.339149 -34.468319 -57.607746 -198.20231 0 1004800 -198.20253 -198.20253 -1.4072018 0.97245674 0.30678328 -5.5008455 -198.20253 0 1004900 -198.20255 -198.20255 -0.22764369 -0.16142549 -0.19517514 -0.32633045 -198.20255 0 1005000 -198.20255 -198.20255 0.014401489 -0.11696588 0.0027546522 0.15741569 -198.20255 0 1005100 -198.20255 -198.20255 -0.028228398 -0.038884794 0.0023528227 -0.048153224 -198.20255 0 1005200 -198.20255 -198.20255 4.7816304e-05 -0.00014113241 0.00045652364 -0.00017194231 -198.20255 0 1005300 -198.20255 -198.20255 -1.5383945e-05 -3.4253692e-05 5.8225187e-05 -7.0123328e-05 -198.20255 0 1005400 -198.20255 -198.20255 -3.4232779e-06 -2.8335624e-05 2.4013023e-05 -5.9472326e-06 -198.20255 0 1005500 -198.20255 -198.20255 -1.9516664e-09 -3.1374009e-09 -1.7953022e-09 -9.2229612e-10 -198.20255 0 1005600 -198.20255 -198.20255 2.0673719e-10 -8.7557896e-10 -8.7796868e-10 2.3737592e-09 -198.20255 0 1005700 -198.20255 -198.20255 -8.5506606e-10 -5.0923118e-10 6.6446461e-11 -2.1224135e-09 -198.20255 0 1005724 -198.20255 -198.20255 -1.3855081e-10 1.049182e-10 5.6638655e-10 -1.0869572e-09 -198.20255 0 Loop time of 17.1283 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20230565 -198.202551652 -198.202551652 Force two-norm initial, final = 0.254486 4.5184e-12 Force max component initial, final = 0.184863 3.48826e-12 Final line search alpha, max atom move = 1 3.48826e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.161 | 15.161 | 15.161 | 0.0 | 88.52 Neigh | 0.63479 | 0.63479 | 0.63479 | 0.0 | 3.71 Comm | 0.41565 | 0.41565 | 0.41565 | 0.0 | 2.43 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.043006 | 0.043006 | 0.043006 | 0.0 | 0.25 Other | | 0.8733 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 Neighbor list builds = 116 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 : 1005724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005724 -198.22546 -198.22546 -7.7220781 49.88412 -44.980134 -28.070221 -198.22546 0 1005800 -198.22566 -198.22566 -1.2801629 -1.3058129 -1.2096204 -1.3250554 -198.22566 0 1005900 -198.22567 -198.22567 -0.24099563 -0.2965912 0.29883255 -0.72522825 -198.22567 0 1006000 -198.22567 -198.22567 -0.0017296994 0.0026762488 -0.0033546086 -0.0045107385 -198.22567 0 1006100 -198.22567 -198.22567 0.010971033 -0.0037195542 -0.0070643921 0.043697046 -198.22567 0 1006200 -198.22567 -198.22567 1.2270754e-05 0.00011275843 -0.00010292419 2.6978024e-05 -198.22567 0 1006300 -198.22567 -198.22567 -6.6231873e-07 -6.3312144e-07 -5.4078892e-07 -8.1304582e-07 -198.22567 0 1006354 -198.22567 -198.22567 1.201128e-07 1.7052213e-07 1.0618749e-07 8.3628785e-08 -198.22567 0 Loop time of 10.4959 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225457707 -198.225667239 -198.225667239 Force two-norm initial, final = 0.235748 6.99717e-10 Force max component initial, final = 0.160061 5.47006e-10 Final line search alpha, max atom move = 1 5.47006e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5322 | 9.5322 | 9.5322 | 0.0 | 90.82 Neigh | 0.15448 | 0.15448 | 0.15448 | 0.0 | 1.47 Comm | 0.17236 | 0.17236 | 0.17236 | 0.0 | 1.64 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.01 Other | | 0.6352 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 1006354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006354 -198.25086 -198.25086 -11.864655 72.347661 -55.035605 -52.906021 -198.25086 0 1006400 -198.25117 -198.25117 0.12227825 1.0772676 2.1705519 -2.8809848 -198.25117 0 1006500 -198.25118 -198.25118 -0.46806114 -0.4936591 -0.19838762 -0.71213668 -198.25118 0 1006600 -198.25118 -198.25118 -0.084866741 -0.084847777 -0.076160602 -0.093591844 -198.25118 0 1006700 -198.25118 -198.25118 -0.0016049423 -0.0071892023 -0.0086575267 0.011031902 -198.25118 0 1006800 -198.25118 -198.25118 -0.0001263874 3.1177516e-05 -1.6068181e-05 -0.00039427153 -198.25118 0 1006900 -198.25118 -198.25118 -5.9799071e-07 -1.6269058e-07 -1.8252299e-07 -1.4487586e-06 -198.25118 0 1007000 -198.25118 -198.25118 -1.4590014e-09 -2.2669709e-09 -1.5422654e-09 -5.6776795e-10 -198.25118 0 1007029 -198.25118 -198.25118 -3.2918429e-09 -8.4723892e-09 -1.7692374e-09 3.6609779e-10 -198.25118 0 Loop time of 11.4757 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250864701 -198.251183677 -198.251183677 Force two-norm initial, final = 0.339283 2.78578e-11 Force max component initial, final = 0.232128 2.71732e-11 Final line search alpha, max atom move = 1 2.71732e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 90.72 Neigh | 0.30009 | 0.30009 | 0.30009 | 0.0 | 2.62 Comm | 0.23446 | 0.23446 | 0.23446 | 0.0 | 2.04 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.5287 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007029 -198.27457 -198.27457 -10.769352 81.352467 -64.123942 -49.536582 -198.27457 0 1007100 -198.27487 -198.27487 -1.017533 1.0920076 -2.721138 -1.4234686 -198.27487 0 1007200 -198.27488 -198.27488 0.16091807 0.06578673 0.12870416 0.28826334 -198.27488 0 1007300 -198.27488 -198.27488 -0.21655948 -0.11556648 -0.20327002 -0.33084193 -198.27488 0 1007400 -198.27488 -198.27488 0.0038141538 0.0044468732 0.002350628 0.0046449604 -198.27488 0 1007456 -198.27488 -198.27488 0.00013796473 -9.8693002e-05 -0.00011775831 0.0006303455 -198.27488 0 Loop time of 7.4857 on 1 procs for 427 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 = -198.274570574 -198.274882696 -198.274882696 Force two-norm initial, final = 0.369883 5.44723e-06 Force max component initial, final = 0.261001 2.02249e-06 Final line search alpha, max atom move = 1 2.02249e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7208 | 6.7208 | 6.7208 | 0.0 | 89.78 Neigh | 0.28517 | 0.28517 | 0.28517 | 0.0 | 3.81 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 1.37 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.01 Other | | 0.3762 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 Neighbor list builds = 60 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 : 1007456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007456 -198.29289 -198.29289 -8.1542531 85.081978 -71.212232 -38.332505 -198.29289 0 1007500 -198.29311 -198.29311 1.5051501 2.523791 0.082469064 1.9091903 -198.29311 0 1007600 -198.29312 -198.29312 0.22086127 0.19974439 0.13012366 0.33271576 -198.29312 0 1007700 -198.29312 -198.29312 -0.0051601583 -0.02337848 -0.11952905 0.12742706 -198.29312 0 1007800 -198.29312 -198.29312 0.075394557 0.00046466857 -0.012560997 0.23828 -198.29312 0 1007900 -198.29312 -198.29312 -0.00063511527 -0.0047498133 0.014205525 -0.011361057 -198.29312 0 1008000 -198.29312 -198.29312 -0.00015100368 -0.00035682182 -0.00023626653 0.00014007731 -198.29312 0 1008100 -198.29312 -198.29312 4.1197295e-07 -1.2731012e-06 -2.219445e-06 4.728465e-06 -198.29312 0 1008200 -198.29312 -198.29312 -9.5383053e-08 5.565533e-07 -5.4547039e-07 -2.9723206e-07 -198.29312 0 1008286 -198.29312 -198.29312 -4.6756211e-09 -5.3741532e-09 -4.4103308e-09 -4.2423793e-09 -198.29312 0 Loop time of 13.803 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292886363 -198.293121788 -198.293121788 Force two-norm initial, final = 0.37749 3.78739e-11 Force max component initial, final = 0.272948 1.72331e-11 Final line search alpha, max atom move = 1 1.72331e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.557 | 12.557 | 12.557 | 0.0 | 90.97 Neigh | 0.20687 | 0.20687 | 0.20687 | 0.0 | 1.50 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.06 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.01 Other | | 0.8908 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1008286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008286 -198.3019 -198.3019 -3.9284372 82.803146 -75.824883 -18.763574 -198.3019 0 1008300 -198.30202 -198.30202 1.7140755 1.7926966 -0.50078221 3.8503122 -198.30202 0 1008400 -198.30203 -198.30203 0.72456532 1.1268796 0.053424793 0.99339155 -198.30203 0 1008500 -198.30203 -198.30203 0.032966323 0.3784804 -0.13290316 -0.14667828 -198.30203 0 1008600 -198.30203 -198.30203 -0.065127809 0.002778561 -0.085025981 -0.11313601 -198.30203 0 1008700 -198.30203 -198.30203 -0.010455384 -0.016121804 -0.0022513425 -0.012993007 -198.30203 0 1008800 -198.30203 -198.30203 -0.00024802748 -0.00017953396 -0.00028744407 -0.00027710442 -198.30203 0 1008900 -198.30203 -198.30203 -2.7940284e-07 -7.5123146e-06 -3.6825163e-07 7.0423577e-06 -198.30203 0 1009000 -198.30203 -198.30203 -4.0822541e-08 -4.3581741e-08 -3.1143502e-09 -7.5771532e-08 -198.30203 0 1009100 -198.30203 -198.30203 -5.7377833e-09 -5.0191103e-09 -9.9350494e-09 -2.2591901e-09 -198.30203 0 1009200 -198.30203 -198.30203 -3.3028571e-09 -2.7469339e-09 -3.4188182e-09 -3.7428193e-09 -198.30203 0 1009300 -198.30203 -198.30203 2.8256563e-10 1.5514599e-10 1.5805643e-09 -8.8801341e-10 -198.30203 0 1009314 -198.30203 -198.30203 -5.0340967e-10 -1.1832648e-10 -5.6215859e-10 -8.2974393e-10 -198.30203 0 Loop time of 16.9792 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.301901497 -198.302034541 -198.302034541 Force two-norm initial, final = 0.365418 4.35255e-12 Force max component initial, final = 0.265624 2.66183e-12 Final line search alpha, max atom move = 1 2.66183e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.593 | 15.593 | 15.593 | 0.0 | 91.84 Neigh | 0.1241 | 0.1241 | 0.1241 | 0.0 | 0.73 Comm | 0.30959 | 0.30959 | 0.30959 | 0.0 | 1.82 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.039098 | 0.039098 | 0.039098 | 0.0 | 0.23 Other | | 0.9126 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 1009314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009314 -198.29792 -198.29792 1.8185978 74.204498 -77.578916 8.8302113 -198.29792 0 1009400 -198.29802 -198.29802 0.0061682671 0.037686653 -0.18903432 0.16985247 -198.29802 0 1009500 -198.29803 -198.29803 0.067918075 0.02613819 0.043304174 0.13431186 -198.29803 0 1009600 -198.29803 -198.29803 -0.0071399141 0.0089071975 0.23781324 -0.26814018 -198.29803 0 1009700 -198.29803 -198.29803 0.0018969711 -0.021915315 -0.014156187 0.041762414 -198.29803 0 1009800 -198.29803 -198.29803 0.00022089166 -0.00012325643 0.00063356803 0.00015236339 -198.29803 0 1009900 -198.29803 -198.29803 0.00013283138 4.5658095e-05 0.00024278815 0.00011004789 -198.29803 0 1009946 -198.29803 -198.29803 1.7555914e-06 5.1067818e-06 2.4653919e-07 -8.6546927e-08 -198.29803 0 Loop time of 10.4307 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297924975 -198.298025629 -198.298025629 Force two-norm initial, final = 0.345643 7.2222e-08 Force max component initial, final = 0.24886 1.63763e-08 Final line search alpha, max atom move = 1 1.63763e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5532 | 9.5532 | 9.5532 | 0.0 | 91.59 Neigh | 0.11301 | 0.11301 | 0.11301 | 0.0 | 1.08 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 1.45 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.01 Other | | 0.6119 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23103 ave 23103 max 23103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23103 Ave neighs/atom = 199.164 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 : 1009946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009946 -198.27813 -198.27813 8.7642047 59.638552 -76.305942 42.960004 -198.27813 0 1010000 -198.27836 -198.27836 3.1674321 4.2567568 -0.0062468851 5.2517865 -198.27836 0 1010100 -198.27839 -198.27839 0.15169892 0.20132145 0.18957063 0.064204675 -198.27839 0 1010200 -198.27839 -198.27839 -0.59622929 -0.2319055 -0.90369089 -0.65309148 -198.27839 0 1010300 -198.27839 -198.27839 -0.022670491 -0.019875346 -0.021319698 -0.02681643 -198.27839 0 1010400 -198.27839 -198.27839 -1.6450212e-05 -4.7976131e-05 -5.8967401e-05 5.7592896e-05 -198.27839 0 1010500 -198.27839 -198.27839 4.3315822e-07 -1.0538875e-05 -3.6853561e-06 1.5523706e-05 -198.27839 0 1010600 -198.27839 -198.27839 9.509866e-09 -6.8346469e-09 2.3181419e-08 1.2182826e-08 -198.27839 0 1010700 -198.27839 -198.27839 1.8494583e-08 1.4745216e-08 3.1133627e-08 9.6049063e-09 -198.27839 0 1010792 -198.27839 -198.27839 -2.0380371e-10 -1.3796488e-10 -2.1610211e-10 -2.5734413e-10 -198.27839 0 Loop time of 14.3542 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.278129485 -198.278387051 -198.278387051 Force two-norm initial, final = 0.341218 1.94084e-12 Force max component initial, final = 0.244779 8.2546e-13 Final line search alpha, max atom move = 1 8.2546e-13 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 87.83 Neigh | 0.52417 | 0.52417 | 0.52417 | 0.0 | 3.65 Comm | 0.25613 | 0.25613 | 0.25613 | 0.0 | 1.78 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0020335 | 0.0020335 | 0.0020335 | 0.0 | 0.01 Other | | 0.9639 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23271 ave 23271 max 23271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23271 Ave neighs/atom = 200.612 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 : 1010792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010792 -198.24118 -198.24118 16.351582 40.280409 -72.16187 80.936207 -198.24118 0 1010800 -198.24165 -198.24165 -31.46545 -29.484348 -22.35531 -42.556691 -198.24165 0 1010900 -198.24186 -198.24186 -4.6510366 -9.1162102 -5.8019256 0.96502619 -198.24186 0 1011000 -198.24187 -198.24187 -0.062801737 -0.11720742 -0.22577179 0.154574 -198.24187 0 1011100 -198.24187 -198.24187 0.19394121 0.19625132 0.14602332 0.239549 -198.24187 0 1011200 -198.24187 -198.24187 -0.00061046352 -0.017848934 -0.0049331972 0.02095074 -198.24187 0 1011300 -198.24187 -198.24187 -0.00023583492 -0.00057763431 -0.0003655287 0.00023565825 -198.24187 0 1011400 -198.24187 -198.24187 2.1524158e-06 -1.1787503e-06 -7.7534987e-06 1.5389496e-05 -198.24187 0 1011500 -198.24187 -198.24187 -1.1406743e-09 -3.9931415e-08 3.0092279e-08 6.4171138e-09 -198.24187 0 1011512 -198.24187 -198.24187 2.7403987e-08 -6.1689365e-09 -8.9534006e-09 9.7334299e-08 -198.24187 0 Loop time of 12.3367 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.241184716 -198.241870086 -198.241870086 Force two-norm initial, final = 0.375285 3.84405e-10 Force max component initial, final = 0.259646 3.12206e-10 Final line search alpha, max atom move = 1 3.12206e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 88.93 Neigh | 0.4342 | 0.4342 | 0.4342 | 0.0 | 3.52 Comm | 0.23845 | 0.23845 | 0.23845 | 0.0 | 1.93 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.17 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.18 Other | | 0.6506 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23310 ave 23310 max 23310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23310 Ave neighs/atom = 200.948 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011512 -198.18763 -198.18763 23.866042 18.074209 -65.656704 119.18062 -198.18763 0 1011600 -198.18898 -198.18898 -1.1174249 -1.0534211 -0.83762586 -1.4612276 -198.18898 0 1011700 -198.189 -198.189 0.42405752 0.39721586 0.92708019 -0.052123494 -198.189 0 1011800 -198.189 -198.189 0.26514484 0.38455235 0.065373035 0.34550913 -198.189 0 1011900 -198.189 -198.189 -0.010483737 -0.054554025 0.053897028 -0.030794215 -198.189 0 1012000 -198.189 -198.189 -0.0040804635 0.016911615 -0.019776885 -0.0093761196 -198.189 0 1012100 -198.189 -198.189 -0.0029090385 -0.010549332 -0.013082976 0.014905192 -198.189 0 1012200 -198.189 -198.189 -0.0013649598 -0.004633071 0.0026506697 -0.002112478 -198.189 0 1012300 -198.189 -198.189 6.1924178e-08 -2.2329109e-06 -2.9536593e-06 5.3723427e-06 -198.189 0 1012312 -198.189 -198.189 -1.0569614e-06 -1.1419279e-06 -1.2135059e-06 -8.1545048e-07 -198.189 0 Loop time of 13.6313 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.187630567 -198.188996426 -198.188996426 Force two-norm initial, final = 0.447895 9.71698e-09 Force max component initial, final = 0.382372 3.89487e-09 Final line search alpha, max atom move = 0.5 1.94743e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.16 | 12.16 | 12.16 | 0.0 | 89.20 Neigh | 0.48708 | 0.48708 | 0.48708 | 0.0 | 3.57 Comm | 0.27912 | 0.27912 | 0.27912 | 0.0 | 2.05 Output | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.15 Modify | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.13 Other | | 0.6666 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 106 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 : 1012312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012312 -198.1198 -198.1198 30.57918 -4.5892777 -57.565801 153.89262 -198.1198 0 1012400 -198.12191 -198.12191 -5.6637782 -3.7555358 -0.79141122 -12.444388 -198.12191 0 1012500 -198.12197 -198.12197 0.9091797 -0.34406331 -0.30899288 3.3805953 -198.12197 0 1012600 -198.12197 -198.12197 0.030938986 -0.31131613 0.37473096 0.029402129 -198.12197 0 1012700 -198.12197 -198.12197 -0.040220208 -0.038877304 -0.039455005 -0.042328315 -198.12197 0 1012800 -198.12197 -198.12197 0.0001783448 0.0001158327 5.2923235e-05 0.00036627847 -198.12197 0 1012900 -198.12197 -198.12197 -7.0989042e-08 -6.0650235e-07 3.4441675e-07 4.9118474e-08 -198.12197 0 1013000 -198.12197 -198.12197 3.6305187e-09 -1.2591588e-08 -2.143805e-08 4.4921194e-08 -198.12197 0 1013100 -198.12197 -198.12197 -1.118541e-08 -2.1106673e-08 -1.9602315e-08 7.1527588e-09 -198.12197 0 1013171 -198.12197 -198.12197 -1.6107625e-09 -7.4080604e-10 -2.3832804e-09 -1.7082011e-09 -198.12197 0 Loop time of 15.1233 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 = -198.119800247 -198.121968621 -198.121968621 Force two-norm initial, final = 0.537681 1.35335e-11 Force max component initial, final = 0.493812 7.65034e-12 Final line search alpha, max atom move = 1 7.65034e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 86.00 Neigh | 1.0478 | 1.0478 | 1.0478 | 0.0 | 6.93 Comm | 0.34592 | 0.34592 | 0.34592 | 0.0 | 2.29 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.01 Other | | 0.7214 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 205 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013171 -198.0416 -198.0416 44.724202 -8.768414 -41.230414 184.17144 -198.0416 0 1013200 -198.04431 -198.04431 14.947024 3.3319805 -13.363588 54.87268 -198.04431 0 1013300 -198.04456 -198.04456 -2.491555 -2.6981307 -1.3356969 -3.4408373 -198.04456 0 1013400 -198.04457 -198.04457 -0.0063304779 0.013980392 -0.12226492 0.089293093 -198.04457 0 1013500 -198.04457 -198.04457 -0.17036111 -0.18740231 -0.13462725 -0.18905378 -198.04457 0 1013600 -198.04457 -198.04457 0.010857751 0.018619514 0.00020319003 0.013750548 -198.04457 0 1013700 -198.04457 -198.04457 0.04331676 0.051825415 0.040543655 0.037581211 -198.04457 0 1013717 -198.04457 -198.04457 -9.8042553e-05 0.00181359 -0.0019552433 -0.00015247431 -198.04457 0 Loop time of 9.82709 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.041598847 -198.044570783 -198.044570783 Force two-norm initial, final = 0.618877 1.18829e-05 Force max component initial, final = 0.591086 6.27767e-06 Final line search alpha, max atom move = 1 6.27767e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2445 | 8.2445 | 8.2445 | 0.0 | 83.90 Neigh | 0.78802 | 0.78802 | 0.78802 | 0.0 | 8.02 Comm | 0.27489 | 0.27489 | 0.27489 | 0.0 | 2.80 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.5181 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 169 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013717 -197.95814 -197.95814 59.480508 -33.173998 -31.532879 243.1484 -197.95814 0 1013800 -197.96204 -197.96204 4.380783 -2.2913061 8.8493037 6.5843515 -197.96204 0 1013900 -197.96218 -197.96218 5.7071001 7.0513983 6.8335578 3.2363442 -197.96218 0 1014000 -197.9622 -197.9622 -0.5394262 -1.2436135 1.9430235 -2.3176885 -197.9622 0 1014100 -197.96221 -197.96221 -0.11268972 -0.15417167 -0.078314102 -0.10558338 -197.96221 0 1014200 -197.96221 -197.96221 -0.027625179 0.08696305 -0.070565811 -0.099272775 -197.96221 0 1014300 -197.96221 -197.96221 0.032430027 0.033724955 0.0052059427 0.058359185 -197.96221 0 1014400 -197.96221 -197.96221 0.00030641374 0.00013146895 0.00038449117 0.0004032811 -197.96221 0 1014500 -197.96221 -197.96221 -1.2063604e-06 2.1987908e-05 -1.9350972e-05 -6.2560175e-06 -197.96221 0 1014540 -197.96221 -197.96221 -3.2776297e-09 6.0580559e-08 5.6441491e-08 -1.2685494e-07 -197.96221 0 Loop time of 15.2752 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 = -197.958141012 -197.962213634 -197.962213634 Force two-norm initial, final = 0.806054 5.54536e-10 Force max component initial, final = 0.780592 4.07148e-10 Final line search alpha, max atom move = 1 4.07148e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 83.24 Neigh | 1.7912 | 1.7912 | 1.7912 | 0.0 | 11.73 Comm | 0.19984 | 0.19984 | 0.19984 | 0.0 | 1.31 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.01 Other | | 0.5675 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 348 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014540 -197.87448 -197.87448 63.27037 -34.113106 -23.698001 247.62222 -197.87448 0 1014600 -197.87838 -197.87838 -12.26294 -10.512774 -18.098281 -8.1777669 -197.87838 0 1014700 -197.87874 -197.87874 -2.4034481 -5.3818217 -4.3442137 2.5156911 -197.87874 0 1014800 -197.87881 -197.87881 -7.4934163 -5.5344072 -4.3935761 -12.552266 -197.87881 0 1014900 -197.87885 -197.87885 -2.8465082 -0.39625595 -2.2704639 -5.8728048 -197.87885 0 1015000 -197.87885 -197.87885 0.12061295 0.16579682 -0.075307778 0.27134981 -197.87885 0 1015100 -197.87885 -197.87885 0.13366938 0.087538624 0.074879041 0.23859049 -197.87885 0 1015200 -197.87885 -197.87885 0.11518365 0.10879214 0.20859264 0.028166162 -197.87885 0 1015300 -197.87885 -197.87885 0.36819633 0.15681818 0.46955948 0.47821132 -197.87885 0 1015400 -197.87885 -197.87885 0.031620962 0.045327085 -0.012952935 0.062488736 -197.87885 0 1015500 -197.87885 -197.87885 0.030809448 0.14479178 -0.0026745424 -0.049688895 -197.87885 0 1015600 -197.87885 -197.87885 0.0070809178 0.11118319 -0.060602278 -0.029338161 -197.87885 0 1015700 -197.87885 -197.87885 0.00011052336 6.6745376e-05 0.00012328844 0.00014153626 -197.87885 0 1015800 -197.87885 -197.87885 3.0584747e-06 4.0302079e-05 -1.2680514e-05 -1.8446141e-05 -197.87885 0 1015900 -197.87885 -197.87885 1.4851938e-07 -4.8192986e-07 -2.0748014e-06 3.0022894e-06 -197.87885 0 1015940 -197.87885 -197.87885 1.8898128e-08 2.1101277e-09 3.8948839e-08 1.5635419e-08 -197.87885 0 Loop time of 25.4908 on 1 procs for 1400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.874476568 -197.87885359 -197.87885359 Force two-norm initial, final = 0.818516 3.67379e-10 Force max component initial, final = 0.795262 1.25145e-10 Final line search alpha, max atom move = 1 1.25145e-10 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 82.64 Neigh | 2.5808 | 2.5808 | 2.5808 | 0.0 | 10.12 Comm | 0.57292 | 0.57292 | 0.57292 | 0.0 | 2.25 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.003397 | 0.003397 | 0.003397 | 0.0 | 0.01 Other | | 1.266 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 504 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015940 -197.79434 -197.79434 49.878856 -44.334692 -21.304511 215.27577 -197.79434 0 1016000 -197.79775 -197.79775 -4.1541339 -0.038890613 -10.150262 -2.2732496 -197.79775 0 1016100 -197.79787 -197.79787 -2.4149559 -0.083391577 3.1383176 -10.299794 -197.79787 0 1016200 -197.79789 -197.79789 -0.74804372 -0.29465275 -3.1033865 1.1539081 -197.79789 0 1016300 -197.7979 -197.7979 0.093913721 -0.49676206 0.40178105 0.37672217 -197.7979 0 1016400 -197.7979 -197.7979 -0.06984337 -0.035870427 -0.078266315 -0.095393366 -197.7979 0 1016500 -197.7979 -197.7979 -0.0070454409 -0.072179473 -0.033729815 0.084772965 -197.7979 0 1016600 -197.7979 -197.7979 0.064593393 0.03060709 0.097713009 0.065460079 -197.7979 0 1016700 -197.7979 -197.7979 -0.0062160368 -0.0024832743 -0.012125852 -0.0040389843 -197.7979 0 1016800 -197.7979 -197.7979 -0.00020801731 -0.00027412996 -6.9504666e-05 -0.00028041731 -197.7979 0 1016900 -197.7979 -197.7979 4.8789588e-07 -2.6666946e-08 1.6219265e-06 -1.3157187e-07 -197.7979 0 1017000 -197.7979 -197.7979 -1.0933578e-07 3.3429899e-07 -5.7470703e-07 -8.7599319e-08 -197.7979 0 1017100 -197.7979 -197.7979 4.8509289e-09 9.210734e-09 2.2217931e-09 3.1202595e-09 -197.7979 0 1017177 -197.7979 -197.7979 3.548123e-11 3.6732702e-10 9.1121664e-10 -1.1721e-09 -197.7979 0 Loop time of 21.2957 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.794338375 -197.797898593 -197.797898593 Force two-norm initial, final = 0.722343 7.89121e-12 Force max component initial, final = 0.691695 3.76538e-12 Final line search alpha, max atom move = 1 3.76538e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.83 | 18.83 | 18.83 | 0.0 | 88.42 Neigh | 0.99158 | 0.99158 | 0.99158 | 0.0 | 4.66 Comm | 0.33657 | 0.33657 | 0.33657 | 0.0 | 1.58 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.003016 | 0.003016 | 0.003016 | 0.0 | 0.01 Other | | 1.134 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 204 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017177 -197.79797 -197.79797 -0.029432587 0.0082692762 0.087399687 -0.18396672 -197.79797 0 1017200 -197.79797 -197.79797 0.000614385 0.00019196275 0.00049584072 0.0011553515 -197.79797 0 1017300 -197.79797 -197.79797 5.4861872e-06 -0.00017822939 -3.0024702e-05 0.00022471266 -197.79797 0 1017400 -197.79797 -197.79797 -1.371104e-10 -3.2195696e-08 -1.9181731e-08 5.0966097e-08 -197.79797 0 1017402 -197.79797 -197.79797 5.7442643e-07 1.0245031e-06 1.2319354e-07 5.7558268e-07 -197.79797 0 Loop time of 3.70114 on 1 procs for 225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.79796994 -197.797969943 -197.797969943 Force two-norm initial, final = 0.000666747 3.80413e-09 Force max component initial, final = 0.000591303 3.29294e-09 Final line search alpha, max atom move = 1 3.29294e-09 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4542 | 3.4542 | 3.4542 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07248 | 0.07248 | 0.07248 | 0.0 | 1.96 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.02 Other | | 0.1737 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 1017402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017402 -197.71843 -197.71843 36.010962 -65.157743 -19.720231 192.91086 -197.71843 0 1017500 -197.7213 -197.7213 -3.5728773 -3.2925125 -3.9043082 -3.5218114 -197.7213 0 1017600 -197.72136 -197.72136 1.5953086 2.4827604 2.3308446 -0.027679143 -197.72136 0 1017700 -197.72136 -197.72136 0.17904558 0.24727086 0.26885352 0.021012351 -197.72136 0 1017800 -197.72136 -197.72136 0.50778853 0.62210346 0.68217923 0.2190829 -197.72136 0 1017900 -197.72136 -197.72136 0.060489824 0.048448767 0.10927806 0.023742647 -197.72136 0 1018000 -197.72136 -197.72136 9.9644915e-05 0.019815596 -0.024289267 0.0047726059 -197.72136 0 1018100 -197.72136 -197.72136 -0.0092113146 -0.011256386 -0.0081063139 -0.0082712444 -197.72136 0 1018200 -197.72136 -197.72136 7.105352e-07 3.4130152e-05 -2.4476479e-05 -7.5220676e-06 -197.72136 0 1018300 -197.72136 -197.72136 -0.00011512513 -0.00019654412 -5.7113615e-05 -9.1717659e-05 -197.72136 0 1018325 -197.72136 -197.72136 2.5355981e-08 6.9613417e-07 9.1423667e-07 -1.5343029e-06 -197.72136 0 Loop time of 16.5803 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.718425043 -197.721363563 -197.721363563 Force two-norm initial, final = 0.669426 2.47213e-08 Force max component initial, final = 0.620051 4.9936e-09 Final line search alpha, max atom move = 0.5 2.4968e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 84.67 Neigh | 1.4271 | 1.4271 | 1.4271 | 0.0 | 8.61 Comm | 0.4466 | 0.4466 | 0.4466 | 0.0 | 2.69 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.018494 | 0.018494 | 0.018494 | 0.0 | 0.11 Other | | 0.6487 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 272 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018325 -197.64852 -197.64852 33.596143 -62.608723 -14.368134 177.76528 -197.64852 0 1018400 -197.65082 -197.65082 6.2534165 5.7261184 8.6260727 4.4080584 -197.65082 0 1018500 -197.65092 -197.65092 2.2174304 2.8623712 2.7602612 1.0296587 -197.65092 0 1018600 -197.65094 -197.65094 -0.64595009 -1.4436795 -1.1890188 0.6948481 -197.65094 0 1018700 -197.65095 -197.65095 -0.06236466 -0.032900708 -0.16592917 0.011735901 -197.65095 0 1018800 -197.65095 -197.65095 0.013115427 0.01580363 0.037912253 -0.014369602 -197.65095 0 1018900 -197.65095 -197.65095 0.00068976273 0.00041133885 0.001055706 0.00060224329 -197.65095 0 1019000 -197.65095 -197.65095 8.4900362e-06 9.7031268e-06 5.0289103e-06 1.0738071e-05 -197.65095 0 1019100 -197.65095 -197.65095 -8.5557569e-09 -4.2989587e-08 2.6886143e-08 -9.5638266e-09 -197.65095 0 1019200 -197.65095 -197.65095 1.6965608e-09 1.5408253e-09 1.0604063e-08 -7.0552054e-09 -197.65095 0 1019256 -197.65095 -197.65095 4.818373e-09 8.2245337e-09 2.587486e-09 3.6430992e-09 -197.65095 0 Loop time of 17.5347 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.648522117 -197.650950908 -197.650950908 Force two-norm initial, final = 0.618346 3.54874e-11 Force max component initial, final = 0.571524 2.64548e-11 Final line search alpha, max atom move = 1 2.64548e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 81.35 Neigh | 1.9671 | 1.9671 | 1.9671 | 0.0 | 11.22 Comm | 0.52872 | 0.52872 | 0.52872 | 0.0 | 3.02 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.13 Other | | 0.7513 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 433 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019256 -197.58683 -197.58683 24.156186 -67.165469 -10.432593 150.06662 -197.58683 0 1019300 -197.58853 -197.58853 -21.800153 -17.091526 -23.656335 -24.652599 -197.58853 0 1019400 -197.58863 -197.58863 0.93561183 0.43699817 0.20278199 2.1670553 -197.58863 0 1019500 -197.58863 -197.58863 -0.059217186 0.2139772 0.21432974 -0.6059585 -197.58863 0 1019600 -197.58864 -197.58864 0.098832049 0.060981551 0.089272198 0.1462424 -197.58864 0 1019700 -197.58864 -197.58864 0.00328804 0.0054600987 0.0073294737 -0.0029254524 -197.58864 0 1019800 -197.58864 -197.58864 8.4132581e-07 -5.3226126e-07 2.1273727e-06 9.2886603e-07 -197.58864 0 1019900 -197.58864 -197.58864 -1.3749549e-08 9.9919632e-09 -3.4073417e-08 -1.7167192e-08 -197.58864 0 1020000 -197.58864 -197.58864 -1.302593e-08 -3.5676598e-08 5.4415109e-12 -3.4066339e-09 -197.58864 0 1020085 -197.58864 -197.58864 2.4073557e-10 1.049859e-10 2.7684617e-10 3.4037463e-10 -197.58864 0 Loop time of 14.5099 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.586828302 -197.588635556 -197.588635556 Force two-norm initial, final = 0.538866 1.95974e-12 Force max component initial, final = 0.482596 1.09447e-12 Final line search alpha, max atom move = 1 1.09447e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 86.66 Neigh | 0.88927 | 0.88927 | 0.88927 | 0.0 | 6.13 Comm | 0.3146 | 0.3146 | 0.3146 | 0.0 | 2.17 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.01 Other | | 0.7299 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 178 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020085 -197.53554 -197.53554 13.250526 -69.711004 -7.363198 116.82578 -197.53554 0 1020100 -197.53651 -197.53651 25.100495 14.876075 14.236524 46.188887 -197.53651 0 1020200 -197.53667 -197.53667 -3.2176027 -3.8062654 -3.4014296 -2.445113 -197.53667 0 1020300 -197.53668 -197.53668 -0.38320334 -0.17194766 -0.13722571 -0.84043664 -197.53668 0 1020400 -197.53669 -197.53669 -0.12357058 -0.82832101 -0.73731999 1.1949293 -197.53669 0 1020500 -197.53669 -197.53669 0.0067308236 0.052391587 0.015400922 -0.047600039 -197.53669 0 1020600 -197.53669 -197.53669 -0.083395407 0.0076036899 0.050740035 -0.30852995 -197.53669 0 1020700 -197.53669 -197.53669 -0.0074868542 -0.0067875913 -0.023553117 0.0078801455 -197.53669 0 1020800 -197.53669 -197.53669 -0.13234699 -0.2317073 -0.0076708422 -0.15766285 -197.53669 0 1020900 -197.53669 -197.53669 -0.0041270257 -0.0053229025 -0.0030020641 -0.0040561105 -197.53669 0 1021000 -197.53669 -197.53669 -0.00053429684 0.0015214614 0.001375875 -0.0045002269 -197.53669 0 1021100 -197.53669 -197.53669 -0.00035454589 -0.0026857517 0.0019291891 -0.00030707499 -197.53669 0 1021147 -197.53669 -197.53669 0.00055638028 0.00067084086 0.00046561173 0.00053268826 -197.53669 0 Loop time of 18.4918 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535538254 -197.536687559 -197.536687559 Force two-norm initial, final = 0.445518 3.42323e-06 Force max component initial, final = 0.375786 2.15861e-06 Final line search alpha, max atom move = 1 2.15861e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.717 | 15.717 | 15.717 | 0.0 | 84.99 Neigh | 1.1285 | 1.1285 | 1.1285 | 0.0 | 6.10 Comm | 0.42223 | 0.42223 | 0.42223 | 0.0 | 2.28 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0025883 | 0.0025883 | 0.0025883 | 0.0 | 0.01 Other | | 1.221 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021147 -197.49594 -197.49594 13.510681 -48.970416 -4.2969028 93.799363 -197.49594 0 1021200 -197.49657 -197.49657 -1.7743739 -3.5403326 -4.3510041 2.5682149 -197.49657 0 1021300 -197.49662 -197.49662 -3.1050978 -3.841412 -4.1510042 -1.3228772 -197.49662 0 1021400 -197.49663 -197.49663 -1.174028 -0.71318952 -0.65726925 -2.1516254 -197.49663 0 1021500 -197.49663 -197.49663 0.19449978 0.32377875 -0.26849584 0.52821643 -197.49663 0 1021600 -197.49663 -197.49663 0.058586156 0.080381455 0.059952888 0.035424126 -197.49663 0 1021607 -197.49663 -197.49663 -0.00039580568 0.0012653265 0.0041716806 -0.0066244241 -197.49663 0 Loop time of 8.91905 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.495935656 -197.496632129 -197.496632129 Force two-norm initial, final = 0.346288 2.81116e-05 Force max component initial, final = 0.301756 2.1309e-05 Final line search alpha, max atom move = 1 2.1309e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9583 | 6.9583 | 6.9583 | 0.0 | 78.02 Neigh | 1.2336 | 1.2336 | 1.2336 | 0.0 | 13.83 Comm | 0.26495 | 0.26495 | 0.26495 | 0.0 | 2.97 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.01 Other | | 0.4608 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 263 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021607 -197.46846 -197.46846 7.7050479 -18.781914 -17.115768 59.012825 -197.46846 0 1021700 -197.46879 -197.46879 -3.3774863 -3.531114 -3.6258383 -2.9755067 -197.46879 0 1021800 -197.4688 -197.4688 0.87492874 1.1612459 1.0004908 0.46304954 -197.4688 0 1021900 -197.4688 -197.4688 0.20582309 0.26621439 0.35365601 -0.0024011228 -197.4688 0 1022000 -197.4688 -197.4688 0.099969551 0.1142717 0.067487893 0.11814906 -197.4688 0 1022100 -197.4688 -197.4688 -0.16121508 0.099854567 -0.065887743 -0.51761206 -197.4688 0 1022200 -197.4688 -197.4688 -0.0596195 -0.06726617 -0.081118518 -0.030473812 -197.4688 0 1022300 -197.4688 -197.4688 -0.062128361 -0.094630052 -0.084980523 -0.0067745071 -197.4688 0 1022400 -197.4688 -197.4688 2.3227793e-05 -0.011692234 -0.01447483 0.026236748 -197.4688 0 1022500 -197.4688 -197.4688 1.5378299e-05 1.1340978e-05 2.1255109e-05 1.3538811e-05 -197.4688 0 1022600 -197.4688 -197.4688 1.2479886e-06 4.085417e-06 3.9207911e-06 -4.2622423e-06 -197.4688 0 1022700 -197.4688 -197.4688 -3.7980848e-08 -8.6723906e-08 -1.6036289e-07 1.3314426e-07 -197.4688 0 1022773 -197.4688 -197.4688 -1.9985858e-08 -1.8724736e-08 -1.1265167e-08 -2.996767e-08 -197.4688 0 Loop time of 20.2176 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.468464393 -197.46880376 -197.46880376 Force two-norm initial, final = 0.210992 1.21905e-10 Force max component initial, final = 0.189869 9.64132e-11 Final line search alpha, max atom move = 1 9.64132e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.607 | 17.607 | 17.607 | 0.0 | 87.09 Neigh | 1.1763 | 1.1763 | 1.1763 | 0.0 | 5.82 Comm | 0.41522 | 0.41522 | 0.41522 | 0.0 | 2.05 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0028584 | 0.0028584 | 0.0028584 | 0.0 | 0.01 Other | | 1.015 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 221 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022773 -197.4533 -197.4533 -4.1241768 -32.797809 -11.953225 32.378504 -197.4533 0 1022800 -197.45341 -197.45341 0.93626432 3.112737 2.9255569 -3.229501 -197.45341 0 1022900 -197.45343 -197.45343 -0.82368979 -0.7055998 -0.73705626 -1.0284133 -197.45343 0 1023000 -197.45344 -197.45344 -0.19207739 -0.63920211 -0.32434259 0.38731252 -197.45344 0 1023100 -197.45344 -197.45344 0.20560837 0.063945767 0.36596073 0.18691861 -197.45344 0 1023200 -197.45344 -197.45344 -0.017482437 -0.012404921 -0.037739882 -0.0023025085 -197.45344 0 1023300 -197.45344 -197.45344 -0.0028771349 -0.0060507694 -0.0067803114 0.0041996762 -197.45344 0 1023326 -197.45344 -197.45344 -0.0058754847 -0.0117201 -0.0034215842 -0.0024847697 -197.45344 0 Loop time of 9.37442 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.453296795 -197.453436212 -197.453436212 Force two-norm initial, final = 0.154652 4.01864e-05 Force max component initial, final = 0.105532 3.77166e-05 Final line search alpha, max atom move = 1 3.77166e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4423 | 8.4423 | 8.4423 | 0.0 | 90.06 Neigh | 0.30323 | 0.30323 | 0.30323 | 0.0 | 3.23 Comm | 0.21086 | 0.21086 | 0.21086 | 0.0 | 2.25 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.01 Other | | 0.4164 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 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 : 1023326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023326 -197.45253 -197.45253 -17.569202 -11.223488 -11.621433 -29.862685 -197.45253 0 1023400 -197.45256 -197.45256 -0.26254326 -0.25664518 0.65500882 -1.1859934 -197.45256 0 1023500 -197.45257 -197.45257 -0.7261536 -0.61351471 -0.17976211 -1.385184 -197.45257 0 1023600 -197.45257 -197.45257 -0.090575494 -0.24297611 -0.26366161 0.23491124 -197.45257 0 1023700 -197.45257 -197.45257 -0.15265763 0.049024375 -0.19560947 -0.31138781 -197.45257 0 1023800 -197.45257 -197.45257 -0.057599852 0.0040286046 -0.12835324 -0.048474925 -197.45257 0 1023900 -197.45257 -197.45257 0.024203129 0.0051454095 -0.0081350438 0.075599021 -197.45257 0 1024000 -197.45257 -197.45257 0.013567875 -0.0053686792 0.0018815098 0.044190794 -197.45257 0 1024100 -197.45257 -197.45257 -0.0030069035 0.012060437 -0.0093763231 -0.011704824 -197.45257 0 1024200 -197.45257 -197.45257 -0.0016507179 -0.0033988064 0.00029872407 -0.0018520713 -197.45257 0 1024300 -197.45257 -197.45257 -3.9460322e-05 -0.00026121478 0.00020288876 -6.0054945e-05 -197.45257 0 1024400 -197.45257 -197.45257 1.9055524e-07 2.1313227e-07 1.9598197e-07 1.6255147e-07 -197.45257 0 1024500 -197.45257 -197.45257 1.1863013e-09 -7.782292e-08 5.126214e-08 3.0119684e-08 -197.45257 0 1024600 -197.45257 -197.45257 -2.7611419e-09 -5.8078676e-09 1.733072e-09 -4.2086301e-09 -197.45257 0 1024607 -197.45257 -197.45257 3.7494233e-10 8.2797712e-10 4.6216856e-10 -1.6531869e-10 -197.45257 0 Loop time of 21.3418 on 1 procs for 1281 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.452533627 -197.452572825 -197.452572825 Force two-norm initial, final = 0.109478 4.16291e-12 Force max component initial, final = 0.0960944 2.66406e-12 Final line search alpha, max atom move = 1 2.66406e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 91.54 Neigh | 0.23561 | 0.23561 | 0.23561 | 0.0 | 1.10 Comm | 0.30085 | 0.30085 | 0.30085 | 0.0 | 1.41 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.0030775 | 0.0030775 | 0.0030775 | 0.0 | 0.01 Other | | 1.266 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 1024607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024607 -197.46647 -197.46647 4.9160661 37.701248 18.618913 -41.571962 -197.46647 0 1024700 -197.46657 -197.46657 -1.8277281 -2.9757073 -0.89204423 -1.6154328 -197.46657 0 1024800 -197.46657 -197.46657 0.034503036 0.26064368 0.042164928 -0.1992995 -197.46657 0 1024900 -197.46657 -197.46657 -0.1314598 -0.56773044 -0.1939281 0.36727913 -197.46657 0 1025000 -197.46657 -197.46657 -0.00076298035 -0.015712762 0.011664531 0.0017592901 -197.46657 0 1025100 -197.46657 -197.46657 0.010840683 0.0062115537 0.0060185912 0.020291904 -197.46657 0 1025187 -197.46657 -197.46657 2.3505334e-05 1.5412058e-05 4.2960458e-05 1.2143486e-05 -197.46657 0 Loop time of 10.1033 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.466468191 -197.466571749 -197.466571749 Force two-norm initial, final = 0.191151 4.78702e-07 Force max component initial, final = 0.133756 1.38222e-07 Final line search alpha, max atom move = 1 1.38222e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9953 | 8.9953 | 8.9953 | 0.0 | 89.03 Neigh | 0.56249 | 0.56249 | 0.56249 | 0.0 | 5.57 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 1.17 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.22 Other | | 0.4048 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025187 -197.49273 -197.49273 -9.7658984 23.982388 16.475126 -69.755209 -197.49273 0 1025200 -197.49298 -197.49298 -5.7269865 -2.205839 -7.8193387 -7.1557817 -197.49298 0 1025300 -197.49305 -197.49305 -0.10023348 -0.95511206 -0.89287744 1.5472891 -197.49305 0 1025400 -197.49305 -197.49305 0.56996249 0.89519161 0.58907621 0.22561965 -197.49305 0 1025500 -197.49305 -197.49305 -0.24573917 -0.34775754 -0.21789211 -0.17156787 -197.49305 0 1025600 -197.49305 -197.49305 -0.0014780533 -0.011851615 -0.0032295369 0.010646992 -197.49305 0 1025700 -197.49305 -197.49305 0.0001723913 5.4993838e-05 -0.0013586436 0.0018208237 -197.49305 0 1025800 -197.49305 -197.49305 4.03401e-06 2.7514629e-05 -2.4074301e-05 8.6617023e-06 -197.49305 0 1025900 -197.49305 -197.49305 -7.6296028e-09 -2.6117564e-06 -2.6373327e-06 5.2262003e-06 -197.49305 0 1025923 -197.49305 -197.49305 9.2947034e-09 -1.9129697e-08 -4.180079e-08 8.8814597e-08 -197.49305 0 Loop time of 12.6424 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.492729403 -197.493054543 -197.493054543 Force two-norm initial, final = 0.246329 1.01924e-09 Force max component initial, final = 0.224438 2.85784e-10 Final line search alpha, max atom move = 1 2.85784e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 89.67 Neigh | 0.46281 | 0.46281 | 0.46281 | 0.0 | 3.66 Comm | 0.29317 | 0.29317 | 0.29317 | 0.0 | 2.32 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.01 Other | | 0.5482 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 1025923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025923 -197.53034 -197.53034 -17.649188 34.714766 5.8262553 -93.488585 -197.53034 0 1026000 -197.53101 -197.53101 -2.4633206 -4.601252 -4.1994316 1.4107218 -197.53101 0 1026100 -197.53102 -197.53102 0.081497689 -0.040722709 -0.016805593 0.30202137 -197.53102 0 1026200 -197.53102 -197.53102 0.099818742 0.14107386 0.19949446 -0.041112095 -197.53102 0 1026300 -197.53102 -197.53102 0.026266334 0.07317849 -0.048905814 0.054526326 -197.53102 0 1026400 -197.53102 -197.53102 0.0037079789 0.002642574 0.0057111933 0.0027701694 -197.53102 0 1026500 -197.53102 -197.53102 0.0010116317 0.0013107405 0.0044993765 -0.002775222 -197.53102 0 1026600 -197.53102 -197.53102 4.0081031e-05 -0.00022371982 0.00017282589 0.00017113703 -197.53102 0 1026700 -197.53102 -197.53102 1.5260999e-05 7.8240324e-06 8.2430097e-06 2.9715956e-05 -197.53102 0 1026800 -197.53102 -197.53102 1.1279333e-08 -3.1889676e-10 1.3719878e-08 2.0437018e-08 -197.53102 0 1026900 -197.53102 -197.53102 1.2207127e-09 1.3374666e-09 2.4012678e-09 -7.6596265e-11 -197.53102 0 1027000 -197.53102 -197.53102 -1.8441249e-10 -2.1166327e-10 -1.628145e-10 -1.7875972e-10 -197.53102 0 1027004 -197.53102 -197.53102 -6.919883e-10 -1.1853918e-09 -3.8931739e-10 -5.0125569e-10 -197.53102 0 Loop time of 18.1803 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.530344868 -197.531023305 -197.531023305 Force two-norm initial, final = 0.326797 4.38731e-12 Force max component initial, final = 0.300773 3.81269e-12 Final line search alpha, max atom move = 1 3.81269e-12 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 90.16 Neigh | 0.52728 | 0.52728 | 0.52728 | 0.0 | 2.90 Comm | 0.41091 | 0.41091 | 0.41091 | 0.0 | 2.26 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.11 Modify | 0.018853 | 0.018853 | 0.018853 | 0.0 | 0.10 Other | | 0.812 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027004 -197.57856 -197.57856 -15.988824 51.398378 14.027621 -113.39247 -197.57856 0 1027100 -197.5797 -197.5797 -6.8442573 -8.4380271 -3.6874652 -8.4072794 -197.5797 0 1027200 -197.57972 -197.57972 0.8974329 1.9072185 1.2302961 -0.44521584 -197.57972 0 1027300 -197.57973 -197.57973 -0.13689476 -0.10044712 -0.20853209 -0.10170506 -197.57973 0 1027400 -197.57973 -197.57973 0.036557812 0.03335559 0.052095089 0.024222758 -197.57973 0 1027500 -197.57973 -197.57973 -0.02221665 -0.047036142 0.0036165441 -0.023230351 -197.57973 0 1027600 -197.57973 -197.57973 -0.004731513 -0.0074927651 -0.0044962101 -0.0022055637 -197.57973 0 1027700 -197.57973 -197.57973 -5.1750758e-05 0.00044947153 -0.00071864313 0.00011391933 -197.57973 0 1027800 -197.57973 -197.57973 2.4849989e-09 6.3582654e-08 6.9193339e-08 -1.25321e-07 -197.57973 0 1027808 -197.57973 -197.57973 8.6714016e-09 7.1368426e-07 -5.7231543e-07 -1.1535463e-07 -197.57973 0 Loop time of 14.2803 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.578555813 -197.579726782 -197.579726782 Force two-norm initial, final = 0.410037 3.58525e-09 Force max component initial, final = 0.364754 2.29488e-09 Final line search alpha, max atom move = 1 2.29488e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.13 | 12.13 | 12.13 | 0.0 | 84.94 Neigh | 0.96787 | 0.96787 | 0.96787 | 0.0 | 6.78 Comm | 0.34869 | 0.34869 | 0.34869 | 0.0 | 2.44 Output | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.15 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 0.8111 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 214 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027808 -197.63725 -197.63725 -14.393816 66.100244 21.808652 -131.09034 -197.63725 0 1027900 -197.63886 -197.63886 2.673035 -1.6368786 4.1997051 5.4562784 -197.63886 0 1028000 -197.63891 -197.63891 -2.7971865 -3.8962535 -2.42143 -2.0738759 -197.63891 0 1028100 -197.63892 -197.63892 -1.5262025 -1.5731729 -2.2444502 -0.76098434 -197.63892 0 1028200 -197.63892 -197.63892 -0.19358418 -0.014659034 -0.16517208 -0.40092143 -197.63892 0 1028300 -197.63892 -197.63892 -0.048926336 -0.049972335 0.049325032 -0.14613171 -197.63892 0 1028400 -197.63892 -197.63892 0.032319552 0.041693188 0.024702732 0.030562736 -197.63892 0 1028500 -197.63892 -197.63892 0.0069040524 0.0096035809 -0.0089237667 0.020032343 -197.63892 0 1028600 -197.63892 -197.63892 -0.0022732029 0.005323022 -0.0029275876 -0.009215043 -197.63892 0 1028648 -197.63892 -197.63892 -2.2324312e-07 0.00084039473 0.00037849525 -0.0012195597 -197.63892 0 Loop time of 14.8978 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.637254735 -197.638916215 -197.638916215 Force two-norm initial, final = 0.485837 9.05675e-06 Force max component initial, final = 0.421589 3.92264e-06 Final line search alpha, max atom move = 1 3.92264e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 86.01 Neigh | 0.96654 | 0.96654 | 0.96654 | 0.0 | 6.49 Comm | 0.31326 | 0.31326 | 0.31326 | 0.0 | 2.10 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 0.01 Other | | 0.8015 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 212 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028648 -197.70542 -197.70542 -18.444415 71.742107 24.581161 -151.65651 -197.70542 0 1028700 -197.70752 -197.70752 9.5399191 6.4080207 5.1733909 17.038346 -197.70752 0 1028800 -197.70763 -197.70763 -0.080236704 -2.0334471 -1.5161831 3.3089201 -197.70763 0 1028900 -197.70764 -197.70764 0.14887113 0.22276922 0.16925095 0.054593223 -197.70764 0 1029000 -197.70764 -197.70764 0.017358206 0.015121941 0.013168264 0.023784412 -197.70764 0 1029100 -197.70764 -197.70764 -0.0018887553 -0.0016883933 -0.0018178227 -0.0021600498 -197.70764 0 1029200 -197.70764 -197.70764 -6.7510706e-06 9.6590074e-05 -0.00012257708 5.7337929e-06 -197.70764 0 1029300 -197.70764 -197.70764 -8.6358103e-08 3.6884272e-07 4.1107818e-06 -4.7386989e-06 -197.70764 0 1029400 -197.70764 -197.70764 2.2269044e-08 -3.4329439e-07 4.9669578e-07 -8.6594251e-08 -197.70764 0 1029500 -197.70764 -197.70764 -1.3579029e-09 -3.5439432e-10 -1.904626e-09 -1.8146885e-09 -197.70764 0 1029516 -197.70764 -197.70764 4.6637468e-10 8.1859997e-11 1.1802585e-09 1.3700554e-10 -197.70764 0 Loop time of 15.4202 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705416134 -197.707637737 -197.707637737 Force two-norm initial, final = 0.555069 4.49816e-12 Force max component initial, final = 0.487623 3.79423e-12 Final line search alpha, max atom move = 1 3.79423e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.176 | 13.176 | 13.176 | 0.0 | 85.45 Neigh | 1.1499 | 1.1499 | 1.1499 | 0.0 | 7.46 Comm | 0.32414 | 0.32414 | 0.32414 | 0.0 | 2.10 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.12 Other | | 0.7511 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23408 ave 23408 max 23408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23408 Ave neighs/atom = 201.793 Neighbor list builds = 228 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029516 -197.78086 -197.78086 -27.259017 67.974601 23.481152 -173.2328 -197.78086 0 1029600 -197.78341 -197.78341 1.3479545 1.3717851 3.5369845 -0.86490605 -197.78341 0 1029700 -197.78351 -197.78351 0.3790099 1.2246119 1.8851993 -1.9727815 -197.78351 0 1029800 -197.78352 -197.78352 -0.051023973 -0.19351924 -0.24989723 0.29034455 -197.78352 0 1029900 -197.78353 -197.78353 -0.072784275 -0.10109872 -0.010223413 -0.1070307 -197.78353 0 1030000 -197.78353 -197.78353 -0.00072973134 -0.0012617883 -0.00039808306 -0.0005293227 -197.78353 0 1030100 -197.78353 -197.78353 -0.00038014364 -0.0017807906 0.00053265543 0.00010770428 -197.78353 0 1030200 -197.78353 -197.78353 -0.00054409345 -0.0010432881 0.00074809437 -0.0013370866 -197.78353 0 1030300 -197.78353 -197.78353 -1.661319e-08 -5.4604589e-08 8.6453527e-08 -8.1688508e-08 -197.78353 0 1030335 -197.78353 -197.78353 3.4396658e-09 1.7719867e-08 -1.6559149e-09 -5.7449544e-09 -197.78353 0 Loop time of 14.8171 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.780863278 -197.78352522 -197.78352522 Force two-norm initial, final = 0.613944 3.06804e-10 Force max component initial, final = 0.556858 5.73383e-11 Final line search alpha, max atom move = 1 5.73383e-11 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.441 | 12.441 | 12.441 | 0.0 | 83.97 Neigh | 1.369 | 1.369 | 1.369 | 0.0 | 9.24 Comm | 0.36107 | 0.36107 | 0.36107 | 0.0 | 2.44 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.15 Other | | 0.6229 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 274 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030335 -197.86094 -197.86094 -52.919543 51.212011 22.389545 -232.36019 -197.86094 0 1030400 -197.86458 -197.86458 0.14585789 4.3276383 -2.451206 -1.4388587 -197.86458 0 1030500 -197.86474 -197.86474 -0.71468466 0.4248088 -0.27970483 -2.2891579 -197.86474 0 1030600 -197.86475 -197.86475 0.13348263 0.28709217 0.32699351 -0.21363779 -197.86475 0 1030700 -197.86475 -197.86475 0.035790721 0.12334196 0.074715355 -0.090685146 -197.86475 0 1030800 -197.86475 -197.86475 0.010538991 0.014398728 -0.01180074 0.029018987 -197.86475 0 1030900 -197.86475 -197.86475 0.0012530973 0.0014270547 0.00063746001 0.0016947771 -197.86475 0 1031000 -197.86475 -197.86475 0.0022194358 -0.00048965605 0.0045243276 0.0026236359 -197.86475 0 1031100 -197.86475 -197.86475 -7.5689833e-06 -6.1571067e-05 3.6253584e-05 2.6105325e-06 -197.86475 0 1031200 -197.86475 -197.86475 1.2630858e-09 -7.256591e-10 -9.1031566e-10 5.4252323e-09 -197.86475 0 1031280 -197.86475 -197.86475 3.8020808e-09 1.4234344e-08 5.9109216e-09 -8.7390229e-09 -197.86475 0 Loop time of 16.3857 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.860941645 -197.864748749 -197.864748749 Force two-norm initial, final = 0.778454 5.7834e-11 Force max component initial, final = 0.746752 4.5717e-11 Final line search alpha, max atom move = 1 4.5717e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 87.54 Neigh | 0.91431 | 0.91431 | 0.91431 | 0.0 | 5.58 Comm | 0.29604 | 0.29604 | 0.29604 | 0.0 | 1.81 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0022383 | 0.0022383 | 0.0022383 | 0.0 | 0.01 Other | | 0.8292 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 174 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 : 1031280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031280 -197.94438 -197.94438 -56.578341 40.443292 24.378174 -234.55649 -197.94438 0 1031300 -197.94768 -197.94768 -7.0500251 -14.344471 -15.227359 8.4217545 -197.94768 0 1031400 -197.94846 -197.94846 6.798289 7.2499135 15.39658 -2.2516264 -197.94846 0 1031500 -197.94854 -197.94854 -3.7454289 -5.6641996 -4.2646566 -1.3074306 -197.94854 0 1031600 -197.94856 -197.94856 1.5859446 -1.4018102 -1.0310801 7.1907243 -197.94856 0 1031700 -197.94857 -197.94857 -0.22934084 -0.25877213 0.35244232 -0.78169271 -197.94857 0 1031800 -197.94857 -197.94857 0.10982349 0.11644501 -0.0063416286 0.21936708 -197.94857 0 1031900 -197.94857 -197.94857 -0.038977072 -0.044352283 0.008203864 -0.080782796 -197.94857 0 1032000 -197.94857 -197.94857 0.015964413 0.004077096 0.087483282 -0.043667138 -197.94857 0 1032100 -197.94857 -197.94857 -0.0089560955 -0.0088072327 0.011835233 -0.029896287 -197.94857 0 1032200 -197.94857 -197.94857 -7.149994e-08 8.0617356e-05 0.0002627686 -0.00034360046 -197.94857 0 1032280 -197.94857 -197.94857 2.6239784e-05 3.5603384e-05 2.6998089e-05 1.6117877e-05 -197.94857 0 Loop time of 18.7178 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.944376816 -197.948568602 -197.948568602 Force two-norm initial, final = 0.779673 2.22042e-07 Force max component initial, final = 0.753517 1.14299e-07 Final line search alpha, max atom move = 1 1.14299e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.358 | 15.358 | 15.358 | 0.0 | 82.05 Neigh | 2.02 | 2.02 | 2.02 | 0.0 | 10.79 Comm | 0.40579 | 0.40579 | 0.40579 | 0.0 | 2.17 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0024431 | 0.0024431 | 0.0024431 | 0.0 | 0.01 Other | | 0.9314 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 438 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032280 -198.02824 -198.02824 -44.514213 31.789999 30.463005 -195.79564 -198.02824 0 1032300 -198.03089 -198.03089 -45.838961 -31.413173 -43.99817 -62.105538 -198.03089 0 1032400 -198.03154 -198.03154 10.342383 7.9401117 11.25764 11.829396 -198.03154 0 1032500 -198.03167 -198.03167 -5.5991283 -7.8179879 -6.2831333 -2.6962637 -198.03167 0 1032600 -198.03171 -198.03171 -1.162781 -0.41698455 0.043931194 -3.1152897 -198.03171 0 1032700 -198.03172 -198.03172 0.65141891 0.59883899 0.77036115 0.58505658 -198.03172 0 1032800 -198.03172 -198.03172 0.1866296 -0.075809198 0.13997977 0.49571822 -198.03172 0 1032900 -198.03172 -198.03172 0.043417067 -0.0070010484 -0.04662356 0.18387581 -198.03172 0 1033000 -198.03172 -198.03172 -0.011895731 0.023740905 -0.029408067 -0.030020031 -198.03172 0 1033100 -198.03172 -198.03172 -0.047324302 -0.075592021 0.010595976 -0.076976862 -198.03172 0 1033200 -198.03172 -198.03172 -0.041061129 -0.0532685 -0.060762383 -0.009152504 -198.03172 0 1033300 -198.03172 -198.03172 -0.00037716958 0.00060095835 -0.0018480793 0.00011561219 -198.03172 0 1033400 -198.03172 -198.03172 0.00023081652 0.0002251058 0.0002322969 0.00023504685 -198.03172 0 1033500 -198.03172 -198.03172 6.6547845e-10 -5.6057476e-09 -3.4834177e-10 7.9505247e-09 -198.03172 0 1033600 -198.03172 -198.03172 4.9816383e-10 1.7744953e-10 2.5400095e-10 1.063041e-09 -198.03172 0 1033700 -198.03172 -198.03172 -2.5098553e-10 -3.8702166e-10 2.3840421e-11 -3.8977534e-10 -198.03172 0 1033755 -198.03172 -198.03172 2.4713987e-10 3.9389961e-10 3.3450845e-10 1.3011537e-11 -198.03172 0 Loop time of 27.156 on 1 procs for 1475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.028235733 -198.031720555 -198.031720555 Force two-norm initial, final = 0.656609 1.78202e-12 Force max component initial, final = 0.628708 1.26415e-12 Final line search alpha, max atom move = 1 1.26415e-12 Iterations, force evaluations = 1475 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.643 | 22.643 | 22.643 | 0.0 | 83.38 Neigh | 2.6471 | 2.6471 | 2.6471 | 0.0 | 9.75 Comm | 0.56084 | 0.56084 | 0.56084 | 0.0 | 2.07 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.08 Modify | 0.0036232 | 0.0036232 | 0.0036232 | 0.0 | 0.01 Other | | 1.281 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 565 Dangerous builds = 486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033755 -198.10701 -198.10701 -42.579878 10.761836 37.726944 -176.22841 -198.10701 0 1033800 -198.10977 -198.10977 2.3755367 3.9183199 -10.04143 13.24972 -198.10977 0 1033900 -198.10988 -198.10988 0.41957297 -6.6389157 2.7973182 5.1003164 -198.10988 0 1034000 -198.10992 -198.10992 0.77003372 0.8462273 0.10404407 1.3598298 -198.10992 0 1034100 -198.10992 -198.10992 -0.59425214 -0.40863179 -1.0886589 -0.28546572 -198.10992 0 1034200 -198.10992 -198.10992 0.10298353 0.26499031 0.074668258 -0.030707983 -198.10992 0 1034300 -198.10992 -198.10992 0.075662289 0.13051101 0.15437516 -0.057899309 -198.10992 0 1034400 -198.10992 -198.10992 0.025027512 0.061962671 -0.032611401 0.045731266 -198.10992 0 1034500 -198.10992 -198.10992 0.0030332367 0.047918058 -0.036732121 -0.0020862272 -198.10992 0 1034600 -198.10992 -198.10992 2.137571e-05 0.0002707368 -0.00014176476 -6.4844908e-05 -198.10992 0 1034627 -198.10992 -198.10992 -3.7660216e-06 -2.1445139e-05 -3.9189691e-05 4.9336766e-05 -198.10992 0 Loop time of 15.3995 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107008656 -198.109924698 -198.109924698 Force two-norm initial, final = 0.591299 2.55357e-07 Force max component initial, final = 0.565677 1.584e-07 Final line search alpha, max atom move = 1 1.584e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.177 | 13.177 | 13.177 | 0.0 | 85.56 Neigh | 1.0018 | 1.0018 | 1.0018 | 0.0 | 6.51 Comm | 0.41913 | 0.41913 | 0.41913 | 0.0 | 2.72 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.7997 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034627 -198.17593 -198.17593 -29.207055 7.9522694 53.960227 -149.53366 -198.17593 0 1034700 -198.17802 -198.17802 -2.8185407 -2.1030125 -0.32690371 -6.0257059 -198.17802 0 1034800 -198.1781 -198.1781 -1.6848801 -1.9848451 -2.6269993 -0.44279576 -198.1781 0 1034900 -198.17811 -198.17811 0.11128501 0.13827015 0.15869129 0.036893592 -198.17811 0 1035000 -198.17811 -198.17811 0.019112629 0.011311999 0.031010984 0.015014905 -198.17811 0 1035100 -198.17811 -198.17811 0.00020505799 0.00014093447 0.00013167025 0.00034256925 -198.17811 0 1035200 -198.17811 -198.17811 4.3113812e-07 5.4825084e-07 9.3177451e-07 -1.8661098e-07 -198.17811 0 1035231 -198.17811 -198.17811 -5.2911067e-08 -6.2225247e-08 -5.5801879e-08 -4.0706074e-08 -198.17811 0 Loop time of 10.8928 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175933318 -198.178107253 -198.178107253 Force two-norm initial, final = 0.520629 4.16652e-10 Force max component initial, final = 0.479851 1.99624e-10 Final line search alpha, max atom move = 1 1.99624e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2048 | 9.2048 | 9.2048 | 0.0 | 84.50 Neigh | 1.0024 | 1.0024 | 1.0024 | 0.0 | 9.20 Comm | 0.1615 | 0.1615 | 0.1615 | 0.0 | 1.48 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.01 Other | | 0.5224 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 194 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035231 -198.23089 -198.23089 -17.092617 -11.061606 71.694441 -111.91068 -198.23089 0 1035300 -198.23218 -198.23218 0.95064488 4.996218 3.3897027 -5.5339861 -198.23218 0 1035400 -198.23223 -198.23223 0.63855063 3.3213035 -3.262053 1.8564014 -198.23223 0 1035500 -198.23224 -198.23224 -0.075635325 0.12260774 -0.10804411 -0.2414696 -198.23224 0 1035600 -198.23224 -198.23224 -0.0039139638 -0.026779456 -0.020331034 0.035368599 -198.23224 0 1035700 -198.23224 -198.23224 0.042491682 -0.15600897 0.1656688 0.11781522 -198.23224 0 1035800 -198.23224 -198.23224 0.001578882 -0.00091704704 0.0098571241 -0.0042034309 -198.23224 0 1035900 -198.23224 -198.23224 0.004580395 0.0039319507 0.0051314232 0.004677811 -198.23224 0 1036000 -198.23224 -198.23224 -4.6413796e-05 3.2659255e-05 -0.00037809466 0.00020619401 -198.23224 0 1036012 -198.23224 -198.23224 -8.3501276e-05 -7.67128e-05 -9.8010892e-05 -7.5780135e-05 -198.23224 0 Loop time of 13.8858 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230892516 -198.232242487 -198.232242487 Force two-norm initial, final = 0.435228 1.2128e-06 Force max component initial, final = 0.359049 3.14331e-07 Final line search alpha, max atom move = 1 3.14331e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 86.43 Neigh | 0.94498 | 0.94498 | 0.94498 | 0.0 | 6.81 Comm | 0.35465 | 0.35465 | 0.35465 | 0.0 | 2.55 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0018563 | 0.0018563 | 0.0018563 | 0.0 | 0.01 Other | | 0.5822 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 211 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036012 -198.26947 -198.26947 -10.170914 -33.071284 78.810563 -76.252021 -198.26947 0 1036100 -198.27014 -198.27014 -1.4439523 -3.7454416 -1.2303519 0.64393655 -198.27014 0 1036200 -198.27016 -198.27016 -0.94565275 -0.56382578 -1.2967358 -0.97639663 -198.27016 0 1036300 -198.27016 -198.27016 0.25450351 0.68399614 0.97450671 -0.89499233 -198.27016 0 1036400 -198.27016 -198.27016 -0.49466386 -0.034155933 -0.8245063 -0.62532936 -198.27016 0 1036500 -198.27016 -198.27016 -0.075639569 -0.12386881 -0.0074219075 -0.095627994 -198.27016 0 1036600 -198.27016 -198.27016 -0.0045137559 -0.0085671418 -0.0027736464 -0.0022004794 -198.27016 0 1036700 -198.27016 -198.27016 -0.026362356 -0.0021217261 -0.045066429 -0.031898914 -198.27016 0 1036800 -198.27016 -198.27016 -1.7861815e-05 0.00024200341 0.00032064967 -0.00061623852 -198.27016 0 1036837 -198.27016 -198.27016 -4.2218309e-06 6.3748191e-05 -0.0001250139 4.860022e-05 -198.27016 0 Loop time of 13.9967 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.269473048 -198.270164202 -198.270164202 Force two-norm initial, final = 0.37167 4.77768e-07 Force max component initial, final = 0.252814 4.00872e-07 Final line search alpha, max atom move = 1 4.00872e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.61 | 12.61 | 12.61 | 0.0 | 90.09 Neigh | 0.50803 | 0.50803 | 0.50803 | 0.0 | 3.63 Comm | 0.20638 | 0.20638 | 0.20638 | 0.0 | 1.47 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.01 Other | | 0.6702 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 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 : 1036837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036837 -198.2911 -198.2911 2.9477446 -50.199399 92.550234 -33.507601 -198.2911 0 1036900 -198.29133 -198.29133 -5.9274124 -7.4048763 -5.776047 -4.6013138 -198.29133 0 1037000 -198.29134 -198.29134 -0.39941235 -0.75633954 -0.20071259 -0.24118492 -198.29134 0 1037100 -198.29134 -198.29134 0.12958611 0.21403822 0.17817596 -0.0034558485 -198.29134 0 1037200 -198.29134 -198.29134 -0.25367272 -0.19434715 -0.15380795 -0.41286305 -198.29134 0 1037300 -198.29134 -198.29134 -0.0044074499 -0.01727944 0.012890167 -0.0088330765 -198.29134 0 1037400 -198.29134 -198.29134 -0.00025629869 0.00012224964 0.0019585663 -0.002849712 -198.29134 0 1037500 -198.29134 -198.29134 -1.2540645e-05 -1.7582501e-05 -5.1052722e-06 -1.4934161e-05 -198.29134 0 1037600 -198.29134 -198.29134 -6.2250233e-09 -1.3190008e-08 -2.6722186e-09 -2.8128431e-09 -198.29134 0 1037700 -198.29134 -198.29134 -8.5053795e-10 -1.7550743e-09 -2.0753723e-09 1.2788328e-09 -198.29134 0 1037775 -198.29134 -198.29134 1.4432162e-09 5.2516001e-09 4.242174e-10 -1.346169e-09 -198.29134 0 Loop time of 15.5335 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29109623 -198.291339099 -198.291339099 Force two-norm initial, final = 0.355705 1.84979e-11 Force max component initial, final = 0.29687 1.68499e-11 Final line search alpha, max atom move = 1 1.68499e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.181 | 14.181 | 14.181 | 0.0 | 91.29 Neigh | 0.16112 | 0.16112 | 0.16112 | 0.0 | 1.04 Comm | 0.26908 | 0.26908 | 0.26908 | 0.0 | 1.73 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.15 Other | | 0.8991 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1037775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037775 -198.29669 -198.29669 3.708959 -68.621148 85.247699 -5.4996735 -198.29669 0 1037800 -198.29678 -198.29678 -0.61605478 -1.0043392 -0.2735901 -0.57023508 -198.29678 0 1037900 -198.29678 -198.29678 0.14476144 -0.011426234 0.22184317 0.22386738 -198.29678 0 1038000 -198.29679 -198.29679 -0.012415093 0.029538813 -0.11012838 0.043344288 -198.29679 0 1038100 -198.29679 -198.29679 -0.053390261 -0.099356125 -0.025546861 -0.035267798 -198.29679 0 1038200 -198.29679 -198.29679 0.033707267 0.030827946 0.046078382 0.024215472 -198.29679 0 1038228 -198.29679 -198.29679 0.0026981154 0.0036074445 0.0031913542 0.0012955475 -198.29679 0 Loop time of 7.441 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296685999 -198.29678514 -198.29678514 Force two-norm initial, final = 0.351589 1.61308e-05 Force max component initial, final = 0.27345 1.15758e-05 Final line search alpha, max atom move = 1 1.15758e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8302 | 6.8302 | 6.8302 | 0.0 | 91.79 Neigh | 0.026801 | 0.026801 | 0.026801 | 0.0 | 0.36 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 2.17 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.01 Other | | 0.4211 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 1038228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038228 -198.28935 -198.28935 -2.8841404 -94.323705 75.355069 10.316215 -198.28935 0 1038300 -198.28948 -198.28948 0.010645656 0.0065334653 -0.033991891 0.059395393 -198.28948 0 1038400 -198.28948 -198.28948 -0.0086416134 -0.019615154 -0.0079502704 0.0016405839 -198.28948 0 1038500 -198.28948 -198.28948 -0.0026833355 0.0015388168 -0.0062848151 -0.0033040083 -198.28948 0 1038600 -198.28948 -198.28948 -0.015376016 -0.013082481 -0.012006573 -0.021038995 -198.28948 0 1038700 -198.28948 -198.28948 1.9524708e-06 2.8715726e-05 4.9727301e-05 -7.2585615e-05 -198.28948 0 1038800 -198.28948 -198.28948 -3.3004844e-11 -1.6645288e-09 2.546956e-09 -9.8144171e-10 -198.28948 0 1038900 -198.28948 -198.28948 8.8668487e-11 4.7246927e-10 1.7010914e-10 -3.7657294e-10 -198.28948 0 1038950 -198.28948 -198.28948 2.9851639e-10 4.0161815e-11 4.7968923e-10 3.7569813e-10 -198.28948 0 Loop time of 11.8951 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.289349681 -198.289475533 -198.289475533 Force two-norm initial, final = 0.388843 2.81532e-12 Force max component initial, final = 0.30257 1.53816e-12 Final line search alpha, max atom move = 1 1.53816e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 91.46 Neigh | 0.046461 | 0.046461 | 0.046461 | 0.0 | 0.39 Comm | 0.15108 | 0.15108 | 0.15108 | 0.0 | 1.27 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.19 Other | | 0.796 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 Neighbor list builds = 12 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 : 1038950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038950 -198.27263 -198.27263 1.2248131 -98.905972 71.742848 30.837564 -198.27263 0 1039000 -198.27285 -198.27285 -0.39612141 1.9112551 -0.15049808 -2.9491213 -198.27285 0 1039100 -198.27286 -198.27286 0.80345984 2.2944075 1.1244807 -1.0085087 -198.27286 0 1039200 -198.27286 -198.27286 0.044031547 0.10779978 0.09028666 -0.065991801 -198.27286 0 1039300 -198.27286 -198.27286 -0.015814148 -0.020692546 -0.029454033 0.0027041334 -198.27286 0 1039400 -198.27286 -198.27286 -0.010138853 -0.022038291 -0.0084941276 0.00011586133 -198.27286 0 1039500 -198.27286 -198.27286 -3.4687284e-05 3.8654247e-06 -1.7257089e-05 -9.0670188e-05 -198.27286 0 1039600 -198.27286 -198.27286 -9.2136303e-07 -1.1124641e-05 4.7553447e-06 3.6052074e-06 -198.27286 0 1039618 -198.27286 -198.27286 -1.0710299e-06 -5.3076471e-07 -1.0252677e-06 -1.6570573e-06 -198.27286 0 Loop time of 11.166 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272633194 -198.272857308 -198.272857308 Force two-norm initial, final = 0.405 6.92997e-09 Force max component initial, final = 0.317264 5.3149e-09 Final line search alpha, max atom move = 1 5.3149e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.024 | 10.024 | 10.024 | 0.0 | 89.77 Neigh | 0.20983 | 0.20983 | 0.20983 | 0.0 | 1.88 Comm | 0.36196 | 0.36196 | 0.36196 | 0.0 | 3.24 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.021861 | 0.021861 | 0.021861 | 0.0 | 0.20 Other | | 0.5481 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039618 -198.25012 -198.25012 10.059256 -84.475929 65.224015 49.429683 -198.25012 0 1039700 -198.25043 -198.25043 1.1735192 -1.491506 -0.20860248 5.2206661 -198.25043 0 1039800 -198.25043 -198.25043 -0.36053505 -0.76085328 -0.3162654 -0.0044864812 -198.25043 0 1039900 -198.25043 -198.25043 0.080845222 0.077068695 0.12496294 0.040504035 -198.25043 0 1040000 -198.25043 -198.25043 0.006016652 -0.021047996 0.052070477 -0.012972525 -198.25043 0 1040100 -198.25043 -198.25043 0.0037083358 0.019760692 -0.027735678 0.019099994 -198.25043 0 1040200 -198.25043 -198.25043 0.00062302618 0.00014578825 0.0009344648 0.0007888255 -198.25043 0 1040253 -198.25043 -198.25043 -0.0055617999 -0.007911998 -0.0018568964 -0.0069165054 -198.25043 0 Loop time of 10.9718 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250122044 -198.250434442 -198.250434442 Force two-norm initial, final = 0.378801 3.57927e-05 Force max component initial, final = 0.270978 2.53906e-05 Final line search alpha, max atom move = 1 2.53906e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.748 | 9.748 | 9.748 | 0.0 | 88.85 Neigh | 0.40599 | 0.40599 | 0.40599 | 0.0 | 3.70 Comm | 0.21383 | 0.21383 | 0.21383 | 0.0 | 1.95 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.01 Other | | 0.6023 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040253 -198.22547 -198.22547 11.350957 -75.9161 56.211718 53.757254 -198.22547 0 1040300 -198.22578 -198.22578 1.1010189 0.041095543 0.58321676 2.6787444 -198.22578 0 1040400 -198.2258 -198.2258 -0.31027287 -0.32369485 -1.5201438 0.91302009 -198.2258 0 1040500 -198.2258 -198.2258 0.080761578 0.1362632 0.07574544 0.03027609 -198.2258 0 1040600 -198.2258 -198.2258 -0.13767004 -0.19796377 -0.19827874 -0.016767629 -198.2258 0 1040700 -198.2258 -198.2258 -4.0395863e-05 0.00039250598 -0.00056331064 4.961707e-05 -198.2258 0 1040800 -198.2258 -198.2258 -0.00017187948 -0.00016107493 -0.00021263425 -0.00014192925 -198.2258 0 1040900 -198.2258 -198.2258 -2.6415697e-07 4.4332024e-07 4.0621061e-06 -5.2978973e-06 -198.2258 0 1041000 -198.2258 -198.2258 4.5751006e-07 4.9607429e-07 4.5433617e-07 4.2211973e-07 -198.2258 0 1041100 -198.2258 -198.2258 2.0417986e-11 3.5298147e-10 1.1635342e-10 -4.0808093e-10 -198.2258 0 1041189 -198.2258 -198.2258 7.9058339e-10 4.974942e-11 -3.8900006e-10 2.7110008e-09 -198.2258 0 Loop time of 15.6952 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225469446 -198.225797621 -198.225797621 Force two-norm initial, final = 0.350542 1.01678e-11 Force max component initial, final = 0.243535 8.69596e-12 Final line search alpha, max atom move = 1 8.69596e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 90.55 Neigh | 0.34419 | 0.34419 | 0.34419 | 0.0 | 2.19 Comm | 0.2104 | 0.2104 | 0.2104 | 0.0 | 1.34 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 0.9258 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1041189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041189 -198.20204 -198.20204 23.185692 -37.307563 48.25679 58.60785 -198.20204 0 1041200 -198.20226 -198.20226 -29.396212 -34.36284 -36.468122 -17.357675 -198.20226 0 1041300 -198.20234 -198.20234 -0.089608169 1.296469 -0.068059806 -1.4972337 -198.20234 0 1041400 -198.20235 -198.20235 -0.5660029 -1.0001298 -0.69063252 -0.0072463846 -198.20235 0 1041500 -198.20235 -198.20235 -0.011264072 -0.31058461 -0.12698317 0.40377557 -198.20235 0 1041600 -198.20235 -198.20235 0.074623882 0.076401427 0.08177688 0.06569334 -198.20235 0 1041700 -198.20235 -198.20235 0.083449995 0.067669714 0.076357495 0.10632277 -198.20235 0 1041800 -198.20235 -198.20235 0.014822704 -0.0018066174 -0.0047569795 0.051031709 -198.20235 0 1041900 -198.20235 -198.20235 -0.035117709 0.01984436 0.051313321 -0.17651081 -198.20235 0 1042000 -198.20235 -198.20235 0.00092417678 0.003343613 0.0024924671 -0.0030635497 -198.20235 0 1042100 -198.20235 -198.20235 1.610001e-06 1.5921343e-06 8.7078347e-07 2.3670852e-06 -198.20235 0 1042132 -198.20235 -198.20235 5.6056459e-07 -3.2934022e-06 -2.4951803e-06 7.4702762e-06 -198.20235 0 Loop time of 16.3528 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202044418 -198.202352602 -198.202352602 Force two-norm initial, final = 0.27374 3.32801e-08 Force max component initial, final = 0.188024 2.39655e-08 Final line search alpha, max atom move = 1 2.39655e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.677 | 14.677 | 14.677 | 0.0 | 89.75 Neigh | 0.65281 | 0.65281 | 0.65281 | 0.0 | 3.99 Comm | 0.24158 | 0.24158 | 0.24158 | 0.0 | 1.48 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0022774 | 0.0022774 | 0.0022774 | 0.0 | 0.01 Other | | 0.7791 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 Neighbor list builds = 156 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042132 -198.18448 -198.18448 14.044584 -40.522876 35.669767 46.986861 -198.18448 0 1042200 -198.18466 -198.18466 -0.84977674 -1.7888412 -0.79408823 0.033599232 -198.18466 0 1042300 -198.18467 -198.18467 0.13272066 -0.70755721 -0.15770397 1.2634232 -198.18467 0 1042400 -198.18467 -198.18467 0.26819179 0.071928437 -0.095259947 0.82790689 -198.18467 0 1042500 -198.18467 -198.18467 -1.4323498e-05 0.0043395582 -0.0028376195 -0.0015449093 -198.18467 0 1042600 -198.18467 -198.18467 -8.8515474e-05 -0.0009439635 0.00096280274 -0.00028438566 -198.18467 0 1042700 -198.18467 -198.18467 -1.8958087e-06 -2.0886081e-06 -1.0706447e-06 -2.5281732e-06 -198.18467 0 1042746 -198.18467 -198.18467 2.4943023e-07 1.0286568e-07 -1.4731375e-07 7.9273876e-07 -198.18467 0 Loop time of 10.4296 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 = -198.184477198 -198.184671273 -198.184671273 Force two-norm initial, final = 0.231335 2.97152e-09 Force max component initial, final = 0.150763 2.54348e-09 Final line search alpha, max atom move = 1 2.54348e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4118 | 9.4118 | 9.4118 | 0.0 | 90.24 Neigh | 0.31428 | 0.31428 | 0.31428 | 0.0 | 3.01 Comm | 0.19415 | 0.19415 | 0.19415 | 0.0 | 1.86 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.01 Other | | 0.5076 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1042746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042746 -198.17382 -198.17382 10.661012 -19.793513 18.760176 33.016372 -198.17382 0 1042800 -198.17392 -198.17392 1.1594725 -0.15334493 2.3312527 1.3005098 -198.17392 0 1042900 -198.17392 -198.17392 -0.88160378 -0.36626614 -2.0796723 -0.19887295 -198.17392 0 1043000 -198.17392 -198.17392 -0.40499287 -0.41771103 -0.44084076 -0.35642683 -198.17392 0 1043100 -198.17392 -198.17392 -0.066602536 -0.046969087 -0.048790148 -0.10404837 -198.17392 0 1043200 -198.17392 -198.17392 -0.048157739 -0.056532002 -0.038084715 -0.0498565 -198.17392 0 1043300 -198.17392 -198.17392 0.002351989 0.0020318218 0.00099519303 0.0040289521 -198.17392 0 1043400 -198.17392 -198.17392 -0.00010705049 0.0019734721 0.00059601808 -0.0028906416 -198.17392 0 1043452 -198.17392 -198.17392 1.134065e-07 7.6633204e-06 -4.2679487e-06 -3.0551521e-06 -198.17392 0 Loop time of 11.8293 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.173815787 -198.173924936 -198.173924936 Force two-norm initial, final = 0.138799 3.29752e-07 Force max component initial, final = 0.105946 7.78825e-08 Final line search alpha, max atom move = 0.5 3.89412e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 89.01 Neigh | 0.24914 | 0.24914 | 0.24914 | 0.0 | 2.11 Comm | 0.33528 | 0.33528 | 0.33528 | 0.0 | 2.83 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.17 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.19 Other | | 0.6727 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043452 -198.1704 -198.1704 -10.709327 -32.163294 1.7944342 -1.7591212 -198.1704 0 1043500 -198.17041 -198.17041 -0.0073599792 -0.037854019 0.079659695 -0.063885614 -198.17041 0 1043600 -198.17041 -198.17041 -0.054271039 -0.078483469 -0.08128372 -0.0030459293 -198.17041 0 1043700 -198.17041 -198.17041 -0.021325198 -0.032441896 -0.041463246 0.0099295472 -198.17041 0 1043800 -198.17041 -198.17041 -0.029533513 -0.046934992 -0.033073561 -0.0085919859 -198.17041 0 1043900 -198.17041 -198.17041 0.018906594 0.02073051 0.017974566 0.018014706 -198.17041 0 1044000 -198.17041 -198.17041 0.0025202989 -0.01211839 0.012224202 0.0074550851 -198.17041 0 1044100 -198.17041 -198.17041 0.0010403156 0.00091814317 0.0010875613 0.0011152424 -198.17041 0 1044200 -198.17041 -198.17041 4.4299178e-06 -1.124677e-05 4.2314553e-06 2.0305068e-05 -198.17041 0 1044210 -198.17041 -198.17041 2.1774615e-07 -1.5486936e-05 -1.9743344e-08 1.6159918e-05 -198.17041 0 Loop time of 12.4615 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170402649 -198.170412873 -198.170412873 Force two-norm initial, final = 0.103682 3.58929e-07 Force max component initial, final = 0.103215 8.45288e-08 Final line search alpha, max atom move = 1 8.45288e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 93.26 Neigh | 0.045535 | 0.045535 | 0.045535 | 0.0 | 0.37 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 1.68 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.01 Other | | 0.5827 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1044210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044210 -198.17443 -198.17443 -7.9864738 -2.319111 -9.4305819 -12.209729 -198.17443 0 1044300 -198.17444 -198.17444 0.47311596 0.34722899 0.88494797 0.18717091 -198.17444 0 1044400 -198.17444 -198.17444 -0.011988713 0.022189477 -0.024096165 -0.034059451 -198.17444 0 1044500 -198.17444 -198.17444 -0.0069846222 -0.0032443272 -0.017458916 -0.00025062371 -198.17444 0 1044600 -198.17444 -198.17444 0.038386866 0.0067139418 0.046802732 0.061643922 -198.17444 0 1044700 -198.17444 -198.17444 2.9494629e-05 0.00011427318 8.8469262e-05 -0.00011425856 -198.17444 0 1044800 -198.17444 -198.17444 4.6475785e-06 -4.0613586e-06 1.0177661e-05 7.8264329e-06 -198.17444 0 1044900 -198.17444 -198.17444 7.7866052e-08 -8.7928867e-07 1.0413208e-06 7.1565978e-08 -198.17444 0 1045000 -198.17444 -198.17444 -3.3301755e-10 1.8137798e-09 1.2213636e-09 -4.034196e-09 -198.17444 0 1045071 -198.17444 -198.17444 7.3663039e-09 4.8760537e-09 1.1733594e-08 5.4892643e-09 -198.17444 0 Loop time of 14.1916 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174432381 -198.174444795 -198.174444795 Force two-norm initial, final = 0.0505366 4.87039e-11 Force max component initial, final = 0.0391798 3.76508e-11 Final line search alpha, max atom move = 1 3.76508e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.068 | 13.068 | 13.068 | 0.0 | 92.08 Neigh | 0.050365 | 0.050365 | 0.050365 | 0.0 | 0.35 Comm | 0.17037 | 0.17037 | 0.17037 | 0.0 | 1.20 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.15 Modify | 0.055563 | 0.055563 | 0.055563 | 0.0 | 0.39 Other | | 0.8265 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1045071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045071 -198.18508 -198.18508 7.4432085 34.288723 -18.362367 6.4032689 -198.18508 0 1045100 -198.18514 -198.18514 -0.55178326 -1.4706094 -1.5481285 1.3633882 -198.18514 0 1045200 -198.18515 -198.18515 -1.4904604 -0.99869661 -1.5239723 -1.9487122 -198.18515 0 1045300 -198.18515 -198.18515 0.52652438 -0.30970708 -0.3058631 2.1951433 -198.18515 0 1045400 -198.18516 -198.18516 0.64294901 1.0919973 0.95173948 -0.11488971 -198.18516 0 1045500 -198.18516 -198.18516 -0.020480118 0.068845812 0.24728692 -0.37757309 -198.18516 0 1045600 -198.18516 -198.18516 0.11117432 0.17694254 0.043096661 0.11348375 -198.18516 0 1045700 -198.18516 -198.18516 0.013262127 0.056930186 -0.008178965 -0.0089648416 -198.18516 0 1045800 -198.18516 -198.18516 -0.059803868 -0.066152174 -0.063700456 -0.049558972 -198.18516 0 1045900 -198.18516 -198.18516 0.004251284 -0.001188986 0.0065740912 0.0073687469 -198.18516 0 1045985 -198.18516 -198.18516 -2.2315991e-05 -2.0532922e-05 -5.434805e-06 -4.0980245e-05 -198.18516 0 Loop time of 16.04 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185082339 -198.185161771 -198.185161771 Force two-norm initial, final = 0.127427 2.60168e-07 Force max component initial, final = 0.110024 1.31499e-07 Final line search alpha, max atom move = 1 1.31499e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 86.46 Neigh | 0.97946 | 0.97946 | 0.97946 | 0.0 | 6.11 Comm | 0.41786 | 0.41786 | 0.41786 | 0.0 | 2.61 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.01 Other | | 0.7722 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045985 -198.20261 -198.20261 -16.991529 41.702592 -34.752625 -57.924555 -198.20261 0 1046000 -198.20279 -198.20279 0.34470761 -0.084481863 0.78162895 0.33697573 -198.20279 0 1046100 -198.20285 -198.20285 0.26291723 0.46433053 0.047095829 0.27732535 -198.20285 0 1046200 -198.20286 -198.20286 -0.060819241 0.070932152 -0.090867377 -0.1625225 -198.20286 0 1046300 -198.20286 -198.20286 0.036772662 0.03809397 -0.25394398 0.326168 -198.20286 0 1046400 -198.20286 -198.20286 0.036504567 0.1530611 -0.030304261 -0.013243143 -198.20286 0 1046500 -198.20286 -198.20286 -0.0028376114 -0.0054899028 0.0013005505 -0.004323482 -198.20286 0 1046600 -198.20286 -198.20286 -8.4206102e-07 -3.5146412e-06 -1.973107e-05 2.0719528e-05 -198.20286 0 1046700 -198.20286 -198.20286 -1.297695e-07 -2.0481685e-07 -6.2097681e-08 -1.2239397e-07 -198.20286 0 1046800 -198.20286 -198.20286 1.0065654e-08 7.8455425e-09 9.8925854e-09 1.2458833e-08 -198.20286 0 1046900 -198.20286 -198.20286 7.1579642e-10 1.2250074e-09 3.0102376e-10 6.2135805e-10 -198.20286 0 1046973 -198.20286 -198.20286 -1.4886149e-09 2.4993311e-09 -4.7257931e-09 -2.2393828e-09 -198.20286 0 Loop time of 16.8131 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202609569 -198.20285862 -198.20285862 Force two-norm initial, final = 0.256251 1.9095e-11 Force max component initial, final = 0.18588 1.51652e-11 Final line search alpha, max atom move = 1 1.51652e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 88.93 Neigh | 0.68503 | 0.68503 | 0.68503 | 0.0 | 4.07 Comm | 0.4032 | 0.4032 | 0.4032 | 0.0 | 2.40 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.01 Other | | 0.77 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 118 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 : 1046973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046973 -198.22588 -198.22588 -7.7861109 50.214812 -45.241124 -28.33202 -198.22588 0 1047000 -198.22608 -198.22608 1.5617858 1.9365271 5.4487499 -2.6999196 -198.22608 0 1047100 -198.22609 -198.22609 -0.25539213 -0.43507761 0.33312691 -0.66422569 -198.22609 0 1047200 -198.22609 -198.22609 1.6005659 1.5286782 1.4416141 1.8314053 -198.22609 0 1047300 -198.2261 -198.2261 0.074398462 -0.21649066 0.064464929 0.37522112 -198.2261 0 1047400 -198.2261 -198.2261 0.0016024783 0.018064807 -0.018793147 0.0055357748 -198.2261 0 1047500 -198.2261 -198.2261 4.1601751e-05 9.7143589e-05 1.1337933e-05 1.632373e-05 -198.2261 0 1047509 -198.2261 -198.2261 -0.00041357023 -0.00049542492 -0.00054376331 -0.00020152245 -198.2261 0 Loop time of 9.12877 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225884193 -198.226095675 -198.226095675 Force two-norm initial, final = 0.23732 2.50525e-06 Force max component initial, final = 0.161122 1.74499e-06 Final line search alpha, max atom move = 1 1.74499e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1238 | 8.1238 | 8.1238 | 0.0 | 88.99 Neigh | 0.30153 | 0.30153 | 0.30153 | 0.0 | 3.30 Comm | 0.21465 | 0.21465 | 0.21465 | 0.0 | 2.35 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.01 Other | | 0.4873 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 1047509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047509 -198.2513 -198.2513 -11.859854 72.611169 -55.252797 -52.937934 -198.2513 0 1047600 -198.25161 -198.25161 -1.8277452 -2.1405827 -5.7163609 2.373708 -198.25161 0 1047700 -198.25162 -198.25162 0.19360828 -0.044204943 0.082286055 0.54274373 -198.25162 0 1047800 -198.25162 -198.25162 0.10645568 0.09326591 0.11344785 0.11265327 -198.25162 0 1047900 -198.25162 -198.25162 -0.00017437035 0.0042199242 -0.0049357416 0.00019270638 -198.25162 0 1047912 -198.25162 -198.25162 9.6713446e-06 6.9068151e-05 -6.4674784e-05 2.4620667e-05 -198.25162 0 Loop time of 7.08867 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.251299001 -198.251618935 -198.251618935 Force two-norm initial, final = 0.340279 1.87888e-06 Force max component initial, final = 0.232973 4.91309e-07 Final line search alpha, max atom move = 0.5 2.45654e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1484 | 6.1484 | 6.1484 | 0.0 | 86.74 Neigh | 0.4745 | 0.4745 | 0.4745 | 0.0 | 6.69 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 1.70 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.3444 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 94 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 : 1047912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047912 -198.27493 -198.27493 -10.730988 81.499198 -64.294422 -49.39774 -198.27493 0 1048000 -198.27523 -198.27523 0.26330797 0.58739212 -1.5491081 1.7516399 -198.27523 0 1048100 -198.27524 -198.27524 -0.5503261 -0.47194625 -0.14258531 -1.0364467 -198.27524 0 1048200 -198.27524 -198.27524 -0.26907718 -0.39384324 -0.076890734 -0.33649756 -198.27524 0 1048300 -198.27525 -198.27525 -0.039483701 -0.046833317 -0.071036787 -0.00058099916 -198.27525 0 1048400 -198.27525 -198.27525 -0.0010228911 0.0029998811 -0.0017032704 -0.004365284 -198.27525 0 1048500 -198.27525 -198.27525 0.00028680983 0.00074459994 -0.00072320207 0.00083903162 -198.27525 0 1048600 -198.27525 -198.27525 -5.3634137e-05 -6.6370215e-05 -5.0371585e-05 -4.416061e-05 -198.27525 0 1048693 -198.27525 -198.27525 1.2771869e-08 4.1851649e-08 4.7702881e-08 -5.1238922e-08 -198.27525 0 Loop time of 13.6713 on 1 procs for 781 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 = -198.274934479 -198.275245816 -198.275245816 Force two-norm initial, final = 0.370321 3.80766e-10 Force max component initial, final = 0.261471 1.64402e-10 Final line search alpha, max atom move = 1 1.64402e-10 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.587 | 12.587 | 12.587 | 0.0 | 92.07 Neigh | 0.14226 | 0.14226 | 0.14226 | 0.0 | 1.04 Comm | 0.3163 | 0.3163 | 0.3163 | 0.0 | 2.31 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.01 Other | | 0.6238 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 1048693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048693 -198.29309 -198.29309 -8.0791595 85.091427 -71.325524 -38.003381 -198.29309 0 1048700 -198.29327 -198.29327 2.0513588 3.9080199 0.3721472 1.8739092 -198.29327 0 1048800 -198.29332 -198.29332 -0.52594822 -0.60576319 -0.80580847 -0.166273 -198.29332 0 1048900 -198.29332 -198.29332 -0.026766461 -0.092432578 -0.001424133 0.013557326 -198.29332 0 1048970 -198.29332 -198.29332 0.012135053 0.0088111362 0.01086012 0.016733903 -198.29332 0 Loop time of 5.07461 on 1 procs for 277 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 = -198.293090915 -198.293324164 -198.293324164 Force two-norm initial, final = 0.377375 7.3337e-05 Force max component initial, final = 0.272978 5.3687e-05 Final line search alpha, max atom move = 1 5.3687e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5735 | 4.5735 | 4.5735 | 0.0 | 90.12 Neigh | 0.13288 | 0.13288 | 0.13288 | 0.0 | 2.62 Comm | 0.058328 | 0.058328 | 0.058328 | 0.0 | 1.15 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.01 Other | | 0.3091 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1048970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048970 -198.30186 -198.30186 -3.8039343 82.670894 -75.86028 -18.222417 -198.30186 0 1049000 -198.30198 -198.30198 -0.24875158 0.53380815 -0.3039386 -0.97612428 -198.30198 0 1049100 -198.30199 -198.30199 -1.3184661 -1.5032294 -1.2425303 -1.2096385 -198.30199 0 1049200 -198.30199 -198.30199 0.016303096 0.028451233 -0.15496724 0.1754253 -198.30199 0 1049300 -198.30199 -198.30199 0.24345614 0.24915676 0.20066214 0.28054953 -198.30199 0 1049400 -198.30199 -198.30199 -0.027527473 -0.041192679 0.065343342 -0.10673308 -198.30199 0 1049500 -198.30199 -198.30199 -7.2850977e-06 -5.6928147e-05 4.4868787e-06 3.0585975e-05 -198.30199 0 1049600 -198.30199 -198.30199 -1.6026791e-05 7.5534857e-05 -2.7539356e-05 -9.6075875e-05 -198.30199 0 1049700 -198.30199 -198.30199 5.8082684e-09 2.8057336e-07 -4.1301293e-07 1.4986437e-07 -198.30199 0 1049800 -198.30199 -198.30199 -7.8375941e-10 -1.1715945e-09 -1.0975528e-10 -1.0699284e-09 -198.30199 0 1049867 -198.30199 -198.30199 9.9168263e-09 7.9341903e-09 1.6545655e-08 5.2706332e-09 -198.30199 0 Loop time of 14.975 on 1 procs for 897 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 = -198.301856311 -198.301987429 -198.301987429 Force two-norm initial, final = 0.364891 6.15776e-11 Force max component initial, final = 0.2652 5.30941e-11 Final line search alpha, max atom move = 1 5.30941e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.723 | 13.723 | 13.723 | 0.0 | 91.64 Neigh | 0.073267 | 0.073267 | 0.073267 | 0.0 | 0.49 Comm | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.86 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.01 Other | | 0.8976 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 1049867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049867 -198.29755 -198.29755 1.9633943 73.914409 -77.552992 9.5287662 -198.29755 0 1049900 -198.29765 -198.29765 -0.043564522 -0.074708714 -0.15226854 0.09628369 -198.29765 0 1050000 -198.29765 -198.29765 -0.1124796 -0.25803001 -0.19708459 0.11767581 -198.29765 0 1050100 -198.29765 -198.29765 -0.019309199 -0.28706052 0.013459807 0.21567312 -198.29765 0 1050200 -198.29765 -198.29765 0.089187046 0.017343049 0.017632673 0.23258541 -198.29765 0 1050300 -198.29765 -198.29765 -0.029552504 -0.11298816 -0.051791573 0.076122221 -198.29765 0 1050400 -198.29765 -198.29765 -4.3859804e-05 9.8631047e-05 0.00037835223 -0.00060856269 -198.29765 0 1050500 -198.29765 -198.29765 -2.24344e-05 0.00011636102 -0.00025015052 6.6486298e-05 -198.29765 0 1050504 -198.29765 -198.29765 -2.0561138e-05 -9.0838853e-05 7.6887912e-05 -4.7732474e-05 -198.29765 0 Loop time of 10.5066 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297551968 -198.297653568 -198.297653568 Force two-norm initial, final = 0.345143 4.21331e-07 Force max component initial, final = 0.248777 2.913e-07 Final line search alpha, max atom move = 1 2.913e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7296 | 9.7296 | 9.7296 | 0.0 | 92.60 Neigh | 0.085247 | 0.085247 | 0.085247 | 0.0 | 0.81 Comm | 0.21161 | 0.21161 | 0.21161 | 0.0 | 2.01 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0015099 | 0.0015099 | 0.0015099 | 0.0 | 0.01 Other | | 0.4784 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23105 ave 23105 max 23105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23105 Ave neighs/atom = 199.181 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 : 1050504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050504 -198.27738 -198.27738 8.9309928 59.217527 -76.207958 43.78341 -198.27738 0 1050600 -198.27763 -198.27763 -0.33068884 0.57692695 0.47318885 -2.0421823 -198.27763 0 1050700 -198.27764 -198.27764 -0.44419583 -0.75406292 0.25719581 -0.83572038 -198.27764 0 1050800 -198.27764 -198.27764 -0.020322639 0.22603838 0.019113671 -0.30611997 -198.27764 0 1050900 -198.27764 -198.27764 0.0071414878 -0.050500591 0.1212434 -0.049318341 -198.27764 0 1051000 -198.27764 -198.27764 0.026937146 0.022976371 0.048966883 0.0088681828 -198.27764 0 1051100 -198.27764 -198.27764 0.013181829 0.0031398191 0.0049234649 0.031482203 -198.27764 0 1051126 -198.27764 -198.27764 -4.4640134e-05 0.0031141739 0.0055790691 -0.0088271634 -198.27764 0 Loop time of 10.8515 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277378554 -198.277642522 -198.277642522 Force two-norm initial, final = 0.341365 4.83711e-05 Force max component initial, final = 0.244465 2.83141e-05 Final line search alpha, max atom move = 1 2.83141e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6047 | 9.6047 | 9.6047 | 0.0 | 88.51 Neigh | 0.57009 | 0.57009 | 0.57009 | 0.0 | 5.25 Comm | 0.23089 | 0.23089 | 0.23089 | 0.0 | 2.13 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.4441 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 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 : 1051126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051126 -198.24005 -198.24005 16.524852 39.769583 -71.994403 81.799376 -198.24005 0 1051200 -198.24073 -198.24073 -1.8584351 -2.7068293 -1.4083167 -1.4601594 -198.24073 0 1051300 -198.24074 -198.24074 0.53741988 0.34625743 -0.031696766 1.297699 -198.24074 0 1051400 -198.24074 -198.24074 0.11119335 -0.018023858 0.10178733 0.24981658 -198.24074 0 1051500 -198.24074 -198.24074 -0.033632554 -0.068488124 0.057294715 -0.089704253 -198.24074 0 1051600 -198.24074 -198.24074 -0.057900186 -0.089114253 -0.047121539 -0.037464766 -198.24074 0 1051700 -198.24074 -198.24074 0.03714465 0.021117682 0.038711814 0.051604454 -198.24074 0 1051800 -198.24074 -198.24074 -0.0012098527 -0.0010610813 8.2918862e-05 -0.0026513955 -198.24074 0 1051896 -198.24074 -198.24074 -1.0686759e-06 1.5970304e-08 -1.6767361e-07 -3.0543243e-06 -198.24074 0 Loop time of 12.8624 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.240047054 -198.240744576 -198.240744576 Force two-norm initial, final = 0.376406 1.50238e-07 Force max component initial, final = 0.262415 3.76382e-08 Final line search alpha, max atom move = 0.5 1.88191e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.79 | 11.79 | 11.79 | 0.0 | 91.66 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 1.01 Comm | 0.29037 | 0.29037 | 0.29037 | 0.0 | 2.26 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.17 Other | | 0.6296 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23313 ave 23313 max 23313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23313 Ave neighs/atom = 200.974 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 : 1051896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051896 -198.18614 -198.18614 24.028845 17.522296 -65.449784 120.01402 -198.18614 0 1051900 -198.1869 -198.1869 -104.27865 -75.334384 -122.7777 -114.72387 -198.1869 0 1052000 -198.18752 -198.18752 -0.1139754 0.36772983 -0.43666507 -0.27299096 -198.18752 0 1052100 -198.18752 -198.18752 -0.0099759202 0.10711628 0.08249571 -0.21953975 -198.18752 0 1052200 -198.18752 -198.18752 0.015524843 0.36752333 0.52594627 -0.84689507 -198.18752 0 1052300 -198.18752 -198.18752 -0.00063215144 0.007713174 -0.0082442931 -0.0013653352 -198.18752 0 1052400 -198.18752 -198.18752 7.7007727e-05 0.0006410684 -0.00082826402 0.0004182188 -198.18752 0 1052500 -198.18752 -198.18752 3.0595435e-05 2.5983496e-05 2.593791e-05 3.9864898e-05 -198.18752 0 1052600 -198.18752 -198.18752 1.1938663e-07 1.4723597e-06 7.9209249e-07 -1.9062923e-06 -198.18752 0 1052669 -198.18752 -198.18752 1.6281765e-08 1.0286537e-08 2.961838e-08 8.9403795e-09 -198.18752 0 Loop time of 13.1511 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186140056 -198.187523171 -198.187523171 Force two-norm initial, final = 0.449746 2.80483e-10 Force max component initial, final = 0.385047 9.50634e-11 Final line search alpha, max atom move = 1 9.50634e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 89.76 Neigh | 0.46199 | 0.46199 | 0.46199 | 0.0 | 3.51 Comm | 0.18337 | 0.18337 | 0.18337 | 0.0 | 1.39 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 0.6989 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23430 ave 23430 max 23430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23430 Ave neighs/atom = 201.983 Neighbor list builds = 94 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 : 1052669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052669 -198.11803 -198.11803 30.71544 -5.1213686 -57.3336 154.60129 -198.11803 0 1052700 -198.12007 -198.12007 1.7498421 2.0784998 1.3818135 1.7892129 -198.12007 0 1052800 -198.12017 -198.12017 -1.8368545 1.9878046 -6.4890764 -1.0092919 -198.12017 0 1052900 -198.12021 -198.12021 3.0169986 2.9577875 1.84238 4.2508283 -198.12021 0 1053000 -198.12021 -198.12021 -0.018335301 -0.0025481113 -0.021078912 -0.031378881 -198.12021 0 1053100 -198.12022 -198.12022 -0.011726618 -0.022518907 -0.018767374 0.0061064276 -198.12022 0 1053200 -198.12022 -198.12022 -0.016012768 -0.046035896 -0.0073943563 0.0053919492 -198.12022 0 1053300 -198.12022 -198.12022 -0.018929514 -0.019700159 -0.04397137 0.006882988 -198.12022 0 1053400 -198.12022 -198.12022 -1.4251225e-05 -0.00010488444 0.00010044837 -3.83176e-05 -198.12022 0 1053500 -198.12022 -198.12022 2.5539801e-05 1.9669662e-05 2.8733652e-05 2.8216089e-05 -198.12022 0 1053503 -198.12022 -198.12022 1.7185423e-08 4.0948876e-07 -4.1038542e-07 5.2452931e-08 -198.12022 0 Loop time of 14.7081 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.118029605 -198.120215724 -198.120215724 Force two-norm initial, final = 0.539655 1.30614e-08 Force max component initial, final = 0.496088 3.60244e-09 Final line search alpha, max atom move = 0.5 1.80122e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 86.54 Neigh | 0.9268 | 0.9268 | 0.9268 | 0.0 | 6.30 Comm | 0.29138 | 0.29138 | 0.29138 | 0.0 | 1.98 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.15 Other | | 0.7384 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053503 -198.03967 -198.03967 44.800402 -9.2696435 -41.01413 184.68498 -198.03967 0 1053600 -198.04261 -198.04261 5.5594387 4.760495 7.045678 4.872143 -198.04261 0 1053700 -198.04266 -198.04266 -1.0798858 -1.1549658 -2.0868593 0.0021678023 -198.04266 0 1053800 -198.04266 -198.04266 0.47081635 0.28227315 0.46280201 0.66737389 -198.04266 0 1053900 -198.04266 -198.04266 -0.14118386 -0.24090606 -0.098366241 -0.084279292 -198.04266 0 1054000 -198.04266 -198.04266 -0.25713655 -0.17602871 -0.46471832 -0.13066263 -198.04266 0 1054100 -198.04266 -198.04266 -0.19387633 -0.13175796 -0.026385249 -0.42348577 -198.04266 0 1054200 -198.04266 -198.04266 -0.00082718545 0.016896449 0.0083215449 -0.02769955 -198.04266 0 1054300 -198.04266 -198.04266 4.6094573e-05 9.8322853e-05 6.9158364e-05 -2.91975e-05 -198.04266 0 1054311 -198.04266 -198.04266 1.9809075e-06 1.1027226e-05 9.0169054e-06 -1.4101409e-05 -198.04266 0 Loop time of 14.105 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 = -198.039669117 -198.042664784 -198.042664784 Force two-norm initial, final = 0.620444 1.39816e-07 Force max component initial, final = 0.592737 4.52485e-08 Final line search alpha, max atom move = 1 4.52485e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.285 | 12.285 | 12.285 | 0.0 | 87.10 Neigh | 0.91164 | 0.91164 | 0.91164 | 0.0 | 6.46 Comm | 0.25214 | 0.25214 | 0.25214 | 0.0 | 1.79 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 0.6535 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 160 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054311 -197.95629 -197.95629 56.436753 -34.242528 -32.456656 236.00944 -197.95629 0 1054400 -197.96008 -197.96008 -19.178812 -8.8081231 -19.38022 -29.348092 -197.96008 0 1054500 -197.96019 -197.96019 -0.92723434 -2.4117203 -3.7946728 3.4246901 -197.96019 0 1054600 -197.96022 -197.96022 2.8315584 2.7322892 2.9248686 2.8375173 -197.96022 0 1054700 -197.96023 -197.96023 -0.40674161 -0.23517592 0.42446553 -1.4095144 -197.96023 0 1054800 -197.96023 -197.96023 -0.502945 -0.42941085 -0.5849605 -0.49446365 -197.96023 0 1054900 -197.96023 -197.96023 -0.072888783 0.15878861 -0.2915547 -0.085900255 -197.96023 0 1055000 -197.96023 -197.96023 -0.010850793 0.0088939834 0.10188935 -0.14333571 -197.96023 0 1055100 -197.96023 -197.96023 -0.022215663 -0.00069599838 -0.032283318 -0.033667672 -197.96023 0 1055200 -197.96023 -197.96023 -0.0053427173 -0.0022147592 -0.00800624 -0.0058071527 -197.96023 0 1055261 -197.96023 -197.96023 0.0019656789 0.0033591697 0.00040878164 0.0021290854 -197.96023 0 Loop time of 17.5152 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.956291297 -197.960231471 -197.960231471 Force two-norm initial, final = 0.784746 1.43446e-05 Force max component initial, final = 0.757692 1.07906e-05 Final line search alpha, max atom move = 1 1.07906e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.562 | 14.562 | 14.562 | 0.0 | 83.14 Neigh | 1.899 | 1.899 | 1.899 | 0.0 | 10.84 Comm | 0.38247 | 0.38247 | 0.38247 | 0.0 | 2.18 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0023618 | 0.0023618 | 0.0023618 | 0.0 | 0.01 Other | | 0.6693 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 370 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055261 -197.87254 -197.87254 63.24218 -34.37211 -23.509924 247.60857 -197.87254 0 1055300 -197.87655 -197.87655 20.332858 27.09278 16.984061 16.921733 -197.87655 0 1055400 -197.87692 -197.87692 1.2343288 2.0387614 0.68928986 0.97493503 -197.87692 0 1055500 -197.87692 -197.87692 -0.16499281 -0.46604101 -0.067831472 0.038894061 -197.87692 0 1055600 -197.87692 -197.87692 -0.17391214 -0.0043930869 -0.19276797 -0.32457537 -197.87692 0 1055700 -197.87692 -197.87692 0.45152288 0.085344326 0.5351229 0.73410142 -197.87692 0 1055800 -197.87692 -197.87692 0.048683452 0.16292906 0.042314445 -0.059193147 -197.87692 0 1055900 -197.87692 -197.87692 -0.1156895 -0.10706974 -0.16881355 -0.071185222 -197.87692 0 1056000 -197.87692 -197.87692 0.011034275 -0.035375301 0.009704681 0.058773445 -197.87692 0 1056100 -197.87692 -197.87692 5.7125898e-05 0.00017699118 -0.00015956154 0.00015394805 -197.87692 0 1056200 -197.87692 -197.87692 6.5120244e-06 2.6929922e-05 -6.115589e-05 5.3762041e-05 -197.87692 0 1056300 -197.87692 -197.87692 7.1570014e-07 -6.3841133e-06 5.1816997e-06 3.349514e-06 -197.87692 0 1056400 -197.87692 -197.87692 -2.5008126e-09 7.6735482e-09 9.2854576e-09 -2.4461444e-08 -197.87692 0 1056410 -197.87692 -197.87692 -4.3032916e-09 -1.7990412e-08 -1.8007882e-08 2.3088419e-08 -197.87692 0 Loop time of 19.3006 on 1 procs for 1149 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.872544707 -197.876922063 -197.876922063 Force two-norm initial, final = 0.818534 1.18095e-10 Force max component initial, final = 0.795224 7.41364e-11 Final line search alpha, max atom move = 1 7.41364e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.094 | 17.094 | 17.094 | 0.0 | 88.57 Neigh | 0.64855 | 0.64855 | 0.64855 | 0.0 | 3.36 Comm | 0.37765 | 0.37765 | 0.37765 | 0.0 | 1.96 Output | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.11 Modify | 0.024974 | 0.024974 | 0.024974 | 0.0 | 0.13 Other | | 1.135 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 1056410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056410 -197.79251 -197.79251 49.835334 -44.471274 -21.13717 215.11444 -197.79251 0 1056500 -197.796 -197.796 -1.2183941 -2.8973407 -3.388922 2.6310803 -197.796 0 1056600 -197.79606 -197.79606 -3.698656 -4.3524054 -3.1507219 -3.5928406 -197.79606 0 1056700 -197.79606 -197.79606 -0.54208622 -0.60284715 -0.45239333 -0.57101819 -197.79606 0 1056800 -197.79606 -197.79606 -0.020504804 -0.20235811 0.0013171578 0.13952654 -197.79606 0 1056900 -197.79606 -197.79606 -0.019381506 -0.032166055 -0.0077741295 -0.018204333 -197.79606 0 1056928 -197.79606 -197.79606 -0.0025444461 -0.0084711684 0.0011697451 -0.00033191485 -197.79606 0 Loop time of 9.55404 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 = -197.792511924 -197.796064475 -197.796064475 Force two-norm initial, final = 0.721862 2.9011e-05 Force max component initial, final = 0.691181 2.72334e-05 Final line search alpha, max atom move = 1 2.72334e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8605 | 7.8605 | 7.8605 | 0.0 | 82.27 Neigh | 1.0029 | 1.0029 | 1.0029 | 0.0 | 10.50 Comm | 0.31329 | 0.31329 | 0.31329 | 0.0 | 3.28 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.01 Other | | 0.3759 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056928 -197.79912 -197.79912 -1.2648863 0.3481744 3.7460443 -7.8888774 -197.79912 0 1057000 -197.79913 -197.79913 0.40851169 0.55776202 0.47731503 0.19045802 -197.79913 0 1057100 -197.79913 -197.79913 0.02235776 0.030287468 0.019923049 0.016862763 -197.79913 0 1057152 -197.79913 -197.79913 -0.007783319 -0.0076442391 -0.001750798 -0.01395492 -197.79913 0 Loop time of 3.71012 on 1 procs for 224 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799123236 -197.79912864 -197.79912864 Force two-norm initial, final = 0.028588 5.35545e-05 Force max component initial, final = 0.0253565 4.48544e-05 Final line search alpha, max atom move = 1 4.48544e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2938 | 3.2938 | 3.2938 | 0.0 | 88.78 Neigh | 0.047145 | 0.047145 | 0.047145 | 0.0 | 1.27 Comm | 0.072904 | 0.072904 | 0.072904 | 0.0 | 1.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.56 Other | | 0.2753 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1057152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057152 -197.72006 -197.72006 35.794893 -65.245537 -19.022533 191.65275 -197.72006 0 1057200 -197.72277 -197.72277 5.9053088 4.6414335 13.022642 0.051851249 -197.72277 0 1057300 -197.72291 -197.72291 -1.1495727 -3.2569314 -6.1937337 6.001947 -197.72291 0 1057400 -197.72295 -197.72295 0.75793738 0.16259822 0.43637609 1.6748378 -197.72295 0 1057500 -197.72296 -197.72296 -0.50793699 -0.60608923 -1.3212778 0.40355611 -197.72296 0 1057600 -197.72296 -197.72296 -0.030766516 -0.059609634 0.28952835 -0.32221827 -197.72296 0 1057700 -197.72296 -197.72296 0.012443776 0.014505837 0.01704217 0.0057833202 -197.72296 0 1057800 -197.72296 -197.72296 0.0077984865 0.012437273 -0.04116557 0.052123756 -197.72296 0 1057900 -197.72296 -197.72296 0.00065619223 -0.00087474488 0.0032173332 -0.00037401162 -197.72296 0 1057915 -197.72296 -197.72296 -0.00016583713 0.0012714476 -0.00088142406 -0.0008875349 -197.72296 0 Loop time of 13.8984 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.720057469 -197.722960591 -197.722960591 Force two-norm initial, final = 0.665407 8.62454e-06 Force max component initial, final = 0.616005 4.08873e-06 Final line search alpha, max atom move = 1 4.08873e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.572 | 11.572 | 11.572 | 0.0 | 83.26 Neigh | 1.4052 | 1.4052 | 1.4052 | 0.0 | 10.11 Comm | 0.25992 | 0.25992 | 0.25992 | 0.0 | 1.87 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.022179 | 0.022179 | 0.022179 | 0.0 | 0.16 Other | | 0.639 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 266 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057915 -197.65055 -197.65055 33.402585 -62.601213 -13.777051 176.58602 -197.65055 0 1058000 -197.65287 -197.65287 -1.8523966 11.825066 -2.6958276 -14.686428 -197.65287 0 1058100 -197.65294 -197.65294 0.07019546 0.68218232 1.4075513 -1.8791472 -197.65294 0 1058200 -197.65295 -197.65295 0.0087232557 0.12045779 -0.07116831 -0.023119711 -197.65295 0 1058300 -197.65295 -197.65295 0.0070469985 -0.080060405 0.059689624 0.041511777 -197.65295 0 1058400 -197.65295 -197.65295 5.7577623e-06 -0.0084274731 0.0013992441 0.0070455022 -197.65295 0 1058500 -197.65295 -197.65295 0.00084590257 -0.0041264425 -0.0031631055 0.0098272557 -197.65295 0 1058600 -197.65295 -197.65295 0.0014837796 0.0070730374 -0.0059445342 0.0033228356 -197.65295 0 1058620 -197.65295 -197.65295 -1.4970213e-05 -5.1367799e-06 -2.0248106e-05 -1.9525752e-05 -197.65295 0 Loop time of 12.6596 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.650554394 -197.652953137 -197.652953137 Force two-norm initial, final = 0.614553 1.90287e-06 Force max component initial, final = 0.56773 4.23371e-07 Final line search alpha, max atom move = 1 4.23371e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 84.25 Neigh | 1.0562 | 1.0562 | 1.0562 | 0.0 | 8.34 Comm | 0.39614 | 0.39614 | 0.39614 | 0.0 | 3.13 Output | 0.020579 | 0.020579 | 0.020579 | 0.0 | 0.16 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.5198 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 218 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058620 -197.58932 -197.58932 23.901855 -67.237428 -9.9053238 148.84832 -197.58932 0 1058700 -197.59102 -197.59102 -4.4958332 -6.5075426 -4.1980174 -2.7819395 -197.59102 0 1058800 -197.59106 -197.59106 -2.2180274 -3.7482304 -3.1101358 0.20428414 -197.59106 0 1058900 -197.59107 -197.59107 -0.15048207 -0.17799327 -0.19513985 -0.0783131 -197.59107 0 1059000 -197.59107 -197.59107 -0.0061475563 0.0006575486 -0.007355228 -0.01174499 -197.59107 0 1059100 -197.59107 -197.59107 0.00046204196 0.00086367955 0.00064825681 -0.00012581049 -197.59107 0 1059200 -197.59107 -197.59107 -5.618998e-07 -3.5188003e-06 -1.2297588e-06 3.0628596e-06 -197.59107 0 1059300 -197.59107 -197.59107 -7.0377016e-08 1.2763465e-07 4.5058818e-07 -7.8935388e-07 -197.59107 0 1059400 -197.59107 -197.59107 4.0961109e-08 4.8064949e-08 4.2628988e-08 3.2189391e-08 -197.59107 0 1059406 -197.59107 -197.59107 5.8668616e-08 1.0414878e-07 1.686155e-08 5.4995513e-08 -197.59107 0 Loop time of 13.9966 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.589323066 -197.591069465 -197.591069465 Force two-norm initial, final = 0.535215 3.86346e-10 Force max component initial, final = 0.478675 3.35068e-10 Final line search alpha, max atom move = 1 3.35068e-10 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.045 | 12.045 | 12.045 | 0.0 | 86.06 Neigh | 1.0375 | 1.0375 | 1.0375 | 0.0 | 7.41 Comm | 0.38806 | 0.38806 | 0.38806 | 0.0 | 2.77 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 0.01 Other | | 0.5236 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059406 -197.5384 -197.5384 3.9757791 -71.845956 -16.250757 100.02405 -197.5384 0 1059500 -197.53944 -197.53944 -2.5568243 1.3678611 -1.0800484 -7.9582856 -197.53944 0 1059600 -197.53948 -197.53948 -0.11849115 0.99248872 0.57954555 -1.9275077 -197.53948 0 1059700 -197.53949 -197.53949 -0.8510568 -1.9387875 -1.8911374 1.2767544 -197.53949 0 1059800 -197.53949 -197.53949 0.1458158 -0.22028988 0.097626666 0.56011061 -197.53949 0 1059900 -197.53949 -197.53949 -0.0051005899 -0.011183297 -0.0069369785 0.0028185062 -197.53949 0 1060000 -197.53949 -197.53949 0.0032247368 0.001721534 0.0029843384 0.0049683379 -197.53949 0 1060100 -197.53949 -197.53949 -0.00014379088 -1.8832581e-05 0.00029746765 -0.00071000772 -197.53949 0 1060188 -197.53949 -197.53949 4.3856001e-05 4.6497123e-05 -2.567608e-05 0.00011074696 -197.53949 0 Loop time of 14.4133 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.53839681 -197.539491952 -197.539491952 Force two-norm initial, final = 0.406971 4.00506e-07 Force max component initial, final = 0.321726 3.56166e-07 Final line search alpha, max atom move = 1 3.56166e-07 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 81.19 Neigh | 1.3875 | 1.3875 | 1.3875 | 0.0 | 9.63 Comm | 0.46787 | 0.46787 | 0.46787 | 0.0 | 3.25 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.15 Other | | 0.8333 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 308 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060188 -197.49948 -197.49948 3.996115 -50.841888 -13.715964 76.546197 -197.49948 0 1060200 -197.49997 -197.49997 0.79442474 10.841952 -5.1958603 -3.2628172 -197.49997 0 1060300 -197.50005 -197.50005 -2.2782932 -3.8664276 -1.1935499 -1.774902 -197.50005 0 1060400 -197.50007 -197.50007 -0.00071373554 -0.49405286 0.27077039 0.22114126 -197.50007 0 1060500 -197.50007 -197.50007 0.19137485 0.43642549 0.0097270952 0.12797196 -197.50007 0 1060600 -197.50007 -197.50007 0.0054131392 0.17456357 -0.0085750651 -0.14974908 -197.50007 0 1060700 -197.50007 -197.50007 -6.2157075e-05 0.0009123347 -0.00038861664 -0.00071018929 -197.50007 0 1060748 -197.50007 -197.50007 2.0834041e-05 0.0003508584 0.00018732924 -0.00047568552 -197.50007 0 Loop time of 9.91802 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499477894 -197.50006716 -197.50006716 Force two-norm initial, final = 0.30469 2.00248e-06 Force max component initial, final = 0.246245 1.53008e-06 Final line search alpha, max atom move = 1 1.53008e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.475 | 8.475 | 8.475 | 0.0 | 85.45 Neigh | 0.74144 | 0.74144 | 0.74144 | 0.0 | 7.48 Comm | 0.19242 | 0.19242 | 0.19242 | 0.0 | 1.94 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.5075 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 1060748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060748 -197.47258 -197.47258 16.272101 -18.990112 0.73554232 67.070872 -197.47258 0 1060800 -197.47293 -197.47293 -3.11142 -2.3181799 -2.057641 -4.958439 -197.47293 0 1060900 -197.47294 -197.47294 -0.17477098 -0.55260028 -0.24605681 0.27434416 -197.47294 0 1061000 -197.47295 -197.47295 0.039470135 0.043582903 0.089709097 -0.014881594 -197.47295 0 1061100 -197.47295 -197.47295 -0.15144084 -0.056302424 -0.17570804 -0.22231207 -197.47295 0 1061200 -197.47295 -197.47295 0.00029826882 0.00035463317 0.00013236626 0.00040780702 -197.47295 0 1061300 -197.47295 -197.47295 5.5734692e-05 0.00016443681 -2.6934924e-05 2.9702192e-05 -197.47295 0 1061400 -197.47295 -197.47295 6.7655284e-06 1.6696709e-05 -2.0779233e-05 2.4379109e-05 -197.47295 0 1061500 -197.47295 -197.47295 5.7340679e-07 5.9659526e-07 5.4523578e-07 5.7838934e-07 -197.47295 0 1061547 -197.47295 -197.47295 1.8396843e-09 -1.4766147e-08 2.2666929e-08 -2.3817293e-09 -197.47295 0 Loop time of 13.4221 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.47258156 -197.472946989 -197.472946989 Force two-norm initial, final = 0.228582 8.92825e-11 Force max component initial, final = 0.215776 7.29292e-11 Final line search alpha, max atom move = 1 7.29292e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.081 | 12.081 | 12.081 | 0.0 | 90.00 Neigh | 0.3347 | 0.3347 | 0.3347 | 0.0 | 2.49 Comm | 0.22776 | 0.22776 | 0.22776 | 0.0 | 1.70 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.01 Other | | 0.7769 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1061547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061547 -197.45841 -197.45841 10.244213 -17.115839 5.4683975 42.380081 -197.45841 0 1061600 -197.45853 -197.45853 -0.12819783 -0.012557745 -0.10907818 -0.26295758 -197.45853 0 1061700 -197.45854 -197.45854 -0.27896612 -0.56546081 -0.060943972 -0.21049356 -197.45854 0 1061800 -197.45854 -197.45854 -0.013700448 0.018669891 0.062002906 -0.12177414 -197.45854 0 1061900 -197.45854 -197.45854 0.18325345 0.04393845 0.074320745 0.43150115 -197.45854 0 1062000 -197.45854 -197.45854 -0.00051454428 -0.00039184206 0.0020148845 -0.0031666753 -197.45854 0 1062100 -197.45854 -197.45854 1.6093497e-05 3.1302889e-05 1.907845e-05 -2.1008466e-06 -197.45854 0 1062200 -197.45854 -197.45854 8.7787316e-06 1.051247e-05 6.9728531e-06 8.8508722e-06 -197.45854 0 1062209 -197.45854 -197.45854 2.8271106e-05 3.9824134e-05 1.3557404e-05 3.1431779e-05 -197.45854 0 Loop time of 11.0357 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.458411989 -197.458538554 -197.458538554 Force two-norm initial, final = 0.149761 1.69177e-07 Force max component initial, final = 0.13636 1.28154e-07 Final line search alpha, max atom move = 1 1.28154e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 91.49 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 1.41 Comm | 0.19065 | 0.19065 | 0.19065 | 0.0 | 1.73 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 0.5915 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1062209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062209 -197.45808 -197.45808 0.24371433 -0.75832764 0.43197275 1.0574979 -197.45808 0 1062300 -197.45808 -197.45808 -0.19772917 -0.32365926 -0.030004469 -0.23952378 -197.45808 0 1062400 -197.45809 -197.45809 0.27758799 0.28709186 0.33055373 0.21511838 -197.45809 0 1062500 -197.45809 -197.45809 0.064455124 0.09053267 -0.020932911 0.12376561 -197.45809 0 1062577 -197.45809 -197.45809 -6.6581427e-05 -0.0060878434 0.0043891193 0.0014989798 -197.45809 0 Loop time of 6.04503 on 1 procs for 368 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 = -197.458078385 -197.458085485 -197.458085485 Force two-norm initial, final = 0.00745658 2.48968e-05 Force max component initial, final = 0.00340281 1.95895e-05 Final line search alpha, max atom move = 1 1.95895e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.499 | 5.499 | 5.499 | 0.0 | 90.97 Neigh | 0.041508 | 0.041508 | 0.041508 | 0.0 | 0.69 Comm | 0.079863 | 0.079863 | 0.079863 | 0.0 | 1.32 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.01 Other | | 0.4236 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 1062577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062577 -197.47166 -197.47166 -6.7834887 19.192988 -7.0475083 -32.495946 -197.47166 0 1062600 -197.47176 -197.47176 -1.9458641 -1.658421 -1.2185537 -2.9606176 -197.47176 0 1062700 -197.47179 -197.47179 -0.20786556 -1.2096401 -0.79668337 1.3827268 -197.47179 0 1062800 -197.47179 -197.47179 0.51731679 2.508482 0.83693593 -1.7934676 -197.47179 0 1062900 -197.4718 -197.4718 0.40856704 0.18132319 -0.074201462 1.1185794 -197.4718 0 1063000 -197.4718 -197.4718 -0.0008377392 -0.12787451 0.042700242 0.082661053 -197.4718 0 1063100 -197.4718 -197.4718 0.0011789837 0.015568106 0.010738563 -0.022769718 -197.4718 0 1063200 -197.4718 -197.4718 0.042085969 0.040678102 0.053566517 0.032013289 -197.4718 0 1063300 -197.4718 -197.4718 -0.01703399 -0.080916349 0.050731029 -0.020916649 -197.4718 0 1063400 -197.4718 -197.4718 -0.0091987684 -0.014088496 -0.023160504 0.0096526947 -197.4718 0 1063500 -197.4718 -197.4718 -0.00059996041 -0.00067455458 -0.00050023566 -0.00062509097 -197.4718 0 1063530 -197.4718 -197.4718 -0.002686314 -0.0021220407 -0.0005974424 -0.0053394587 -197.4718 0 Loop time of 16.1331 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.471663773 -197.471795869 -197.471795869 Force two-norm initial, final = 0.125554 1.88448e-05 Force max component initial, final = 0.104566 1.71816e-05 Final line search alpha, max atom move = 1 1.71816e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.402 | 14.402 | 14.402 | 0.0 | 89.27 Neigh | 0.51844 | 0.51844 | 0.51844 | 0.0 | 3.21 Comm | 0.3446 | 0.3446 | 0.3446 | 0.0 | 2.14 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.01 Other | | 0.8656 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 1063530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063530 -197.49775 -197.49775 -18.555351 24.819104 -1.336002 -79.149153 -197.49775 0 1063600 -197.49811 -197.49811 -3.5757194 -7.622856 -5.1709596 2.0666573 -197.49811 0 1063700 -197.49812 -197.49812 -0.079837429 -0.04432158 0.17168749 -0.3668782 -197.49812 0 1063800 -197.49812 -197.49812 -0.14716866 -0.31742125 0.14025644 -0.26434118 -197.49812 0 1063900 -197.49812 -197.49812 -0.0045131855 0.0028599628 -0.016529794 0.00013027431 -197.49812 0 1064000 -197.49812 -197.49812 0.00032533248 0.00090279675 0.00051260705 -0.00043940637 -197.49812 0 1064100 -197.49812 -197.49812 6.320718e-07 -3.4855309e-06 -1.0816041e-06 6.4633503e-06 -197.49812 0 1064200 -197.49812 -197.49812 4.9838191e-09 2.9642915e-08 2.2591346e-08 -3.7282803e-08 -197.49812 0 1064251 -197.49812 -197.49812 -1.7062338e-10 -1.074666e-08 -2.1620261e-09 1.2396816e-08 -197.49812 0 Loop time of 12.3822 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.497745328 -197.49812291 -197.49812291 Force two-norm initial, final = 0.270237 6.31992e-11 Force max component initial, final = 0.254667 3.98891e-11 Final line search alpha, max atom move = 1 3.98891e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 89.45 Neigh | 0.50957 | 0.50957 | 0.50957 | 0.0 | 4.12 Comm | 0.27557 | 0.27557 | 0.27557 | 0.0 | 2.23 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.01 Other | | 0.5185 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064251 -197.53533 -197.53533 -17.504708 35.823546 11.983031 -100.3207 -197.53533 0 1064300 -197.53602 -197.53602 -0.87292928 -2.1299569 -1.0655465 0.57671556 -197.53602 0 1064400 -197.53607 -197.53607 0.021567334 0.95366853 0.16694451 -1.055911 -197.53607 0 1064500 -197.53607 -197.53607 -0.088636594 -0.43760202 -0.43134834 0.60304057 -197.53607 0 1064600 -197.53607 -197.53607 -0.10118979 -0.18006493 -0.15030981 0.02680538 -197.53607 0 1064700 -197.53607 -197.53607 -0.00026191038 -0.00032873142 -0.00083370143 0.0003767017 -197.53607 0 1064800 -197.53607 -197.53607 -1.2738516e-05 0.00020868017 1.3046534e-05 -0.00025994225 -197.53607 0 1064855 -197.53607 -197.53607 -4.9878039e-06 -3.1186861e-06 -6.8988038e-06 -4.9459216e-06 -197.53607 0 Loop time of 10.5495 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535330547 -197.536070012 -197.536070012 Force two-norm initial, final = 0.349851 2.95858e-08 Force max component initial, final = 0.322742 2.2191e-08 Final line search alpha, max atom move = 1 2.2191e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0616 | 9.0616 | 9.0616 | 0.0 | 85.90 Neigh | 0.55205 | 0.55205 | 0.55205 | 0.0 | 5.23 Comm | 0.29165 | 0.29165 | 0.29165 | 0.0 | 2.76 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.01 Other | | 0.6424 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 1064855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064855 -197.58426 -197.58426 -13.409935 52.779617 20.45312 -113.46254 -197.58426 0 1064900 -197.58525 -197.58525 -5.6554775 -0.36945774 -18.375742 1.7787672 -197.58525 0 1065000 -197.58534 -197.58534 -3.0216949 -2.3906348 -5.4064039 -1.268046 -197.58534 0 1065100 -197.58536 -197.58536 -0.013368806 -0.21668859 -0.18048581 0.35706798 -197.58536 0 1065200 -197.58536 -197.58536 -0.16658717 -0.027887195 -0.04369859 -0.42817571 -197.58536 0 1065300 -197.58536 -197.58536 0.0090679937 -0.0137797 0.023640073 0.017343608 -197.58536 0 1065400 -197.58536 -197.58536 -0.002627346 -0.020944989 0.0049515443 0.0081114061 -197.58536 0 1065500 -197.58536 -197.58536 -0.014063608 -0.014050203 -0.014749143 -0.013391477 -197.58536 0 1065600 -197.58536 -197.58536 0.00016598891 -0.00019674267 0.00051970008 0.00017500933 -197.58536 0 1065648 -197.58536 -197.58536 0.00049957812 0.00015973712 0.00091762936 0.00042136788 -197.58536 0 Loop time of 14.2252 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.584257109 -197.585357225 -197.585357225 Force two-norm initial, final = 0.41477 3.61932e-06 Force max component initial, final = 0.364952 2.95117e-06 Final line search alpha, max atom move = 1 2.95117e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 84.91 Neigh | 1.1023 | 1.1023 | 1.1023 | 0.0 | 7.75 Comm | 0.42617 | 0.42617 | 0.42617 | 0.0 | 3.00 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.14 Modify | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.30 Other | | 0.5548 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 228 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065648 -197.64329 -197.64329 -20.706204 60.066918 16.104846 -138.29038 -197.64329 0 1065700 -197.64483 -197.64483 -1.5351721 -5.3763145 0.17634983 0.59444834 -197.64483 0 1065800 -197.64491 -197.64491 0.62818779 0.19175729 0.80947305 0.88333303 -197.64491 0 1065900 -197.64491 -197.64491 0.42200701 0.60065998 -0.38038968 1.0457507 -197.64491 0 1066000 -197.64491 -197.64491 -0.09345307 -0.018089509 -0.27830921 0.016039512 -197.64491 0 1066100 -197.64492 -197.64492 0.043185606 0.15051172 0.019625631 -0.040580537 -197.64492 0 1066200 -197.64492 -197.64492 0.027968243 -0.0024062129 0.027006388 0.059304553 -197.64492 0 1066300 -197.64492 -197.64492 0.03420461 0.03695398 0.070698853 -0.0050390031 -197.64492 0 1066400 -197.64492 -197.64492 -0.0044589252 -0.0043859607 -0.0034402001 -0.0055506149 -197.64492 0 1066500 -197.64492 -197.64492 -8.2149239e-06 8.0129866e-05 4.9768982e-05 -0.00015454362 -197.64492 0 1066538 -197.64492 -197.64492 -3.3114755e-05 0.00013388015 -0.00011597225 -0.00011725216 -197.64492 0 Loop time of 15.1546 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643286907 -197.644915204 -197.644915204 Force two-norm initial, final = 0.49621 7.01015e-07 Force max component initial, final = 0.444735 4.30387e-07 Final line search alpha, max atom move = 1 4.30387e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 88.54 Neigh | 0.65277 | 0.65277 | 0.65277 | 0.0 | 4.31 Comm | 0.3251 | 0.3251 | 0.3251 | 0.0 | 2.15 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.14 Modify | 0.0021882 | 0.0021882 | 0.0021882 | 0.0 | 0.01 Other | | 0.7358 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 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 : 1066538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066538 -197.711 -197.711 -30.184159 64.062423 9.8196194 -164.43452 -197.711 0 1066600 -197.71317 -197.71317 0.28658749 1.1885275 2.0429083 -2.3716733 -197.71317 0 1066700 -197.71326 -197.71326 0.10536966 0.20279261 0.17880674 -0.065490369 -197.71326 0 1066800 -197.71326 -197.71326 -0.20750395 -0.30014338 -0.096403391 -0.22596509 -197.71326 0 1066900 -197.71326 -197.71326 0.0072667321 -0.019810961 0.063679071 -0.022067914 -197.71326 0 1067000 -197.71326 -197.71326 0.00077747867 0.00070331607 0.002212924 -0.00058380402 -197.71326 0 1067100 -197.71326 -197.71326 2.5825445e-05 0.00033747743 -0.000505552 0.0002455509 -197.71326 0 1067200 -197.71326 -197.71326 0.0001000416 4.5567931e-05 1.8468659e-05 0.0002360882 -197.71326 0 Loop time of 11.6148 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.711002339 -197.713261054 -197.713261054 Force two-norm initial, final = 0.578119 7.80626e-07 Force max component initial, final = 0.528716 7.59232e-07 Final line search alpha, max atom move = 1 7.59232e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9042 | 9.9042 | 9.9042 | 0.0 | 85.27 Neigh | 0.66056 | 0.66056 | 0.66056 | 0.0 | 5.69 Comm | 0.23883 | 0.23883 | 0.23883 | 0.0 | 2.06 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.33 Other | | 0.7728 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 142 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 : 1067200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067200 -197.7858 -197.7858 -32.80184 66.267766 13.9971 -178.67039 -197.7858 0 1067300 -197.78851 -197.78851 0.21822367 -0.022858981 8.3624558 -7.6849258 -197.78851 0 1067400 -197.78859 -197.78859 1.2351706 -0.15590848 -1.479677 5.3410971 -197.78859 0 1067500 -197.7886 -197.7886 -0.69180202 -1.4419196 -1.1134732 0.47998673 -197.7886 0 1067600 -197.78861 -197.78861 0.45951128 0.40343686 0.60058361 0.37451337 -197.78861 0 1067700 -197.78861 -197.78861 -0.043373665 -0.05228886 -0.065807636 -0.012024498 -197.78861 0 1067800 -197.78861 -197.78861 0.0071000653 0.0076049443 0.0050163412 0.0086789103 -197.78861 0 1067900 -197.78861 -197.78861 5.7554051e-05 0.0014159365 0.00043531089 -0.0016785852 -197.78861 0 1068000 -197.78861 -197.78861 -1.3329884e-07 -5.6495342e-06 6.3112794e-06 -1.0616417e-06 -197.78861 0 1068100 -197.78861 -197.78861 3.7193258e-09 -1.0816117e-08 1.7485778e-08 4.4883163e-09 -197.78861 0 1068200 -197.78861 -197.78861 -2.3985384e-09 -4.0319457e-09 -5.8413994e-10 -2.5795294e-09 -197.78861 0 1068300 -197.78861 -197.78861 4.7565801e-10 1.940939e-10 2.3898151e-09 -1.1569349e-09 -197.78861 0 1068332 -197.78861 -197.78861 -1.2453085e-10 -1.4226645e-11 4.5402187e-10 -8.1338777e-10 -197.78861 0 Loop time of 20.2335 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.785799887 -197.78860703 -197.78860703 Force two-norm initial, final = 0.625142 3.2339e-12 Force max component initial, final = 0.574347 2.6152e-12 Final line search alpha, max atom move = 1 2.6152e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.92 | 16.92 | 16.92 | 0.0 | 83.62 Neigh | 1.6046 | 1.6046 | 1.6046 | 0.0 | 7.93 Comm | 0.52305 | 0.52305 | 0.52305 | 0.0 | 2.59 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.11 Other | | 1.162 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 322 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068332 -197.86591 -197.86591 -46.819561 54.354008 22.499594 -217.31228 -197.86591 0 1068400 -197.86931 -197.86931 -0.45056554 -3.0996373 -4.2531249 6.0010656 -197.86931 0 1068500 -197.86946 -197.86946 -0.12877704 1.4147822 2.4912258 -4.2923391 -197.86946 0 1068600 -197.86946 -197.86946 0.14525174 0.16143882 -0.17144317 0.44575956 -197.86946 0 1068700 -197.86946 -197.86946 0.024142732 0.074376789 0.053352438 -0.055301032 -197.86946 0 1068800 -197.86946 -197.86946 0.085928781 0.10468098 0.11288527 0.040220099 -197.86946 0 1068900 -197.86946 -197.86946 0.037530499 0.053405461 0.048813831 0.010372206 -197.86946 0 1069000 -197.86946 -197.86946 0.031110582 0.012997546 0.095591063 -0.015256864 -197.86946 0 1069100 -197.86946 -197.86946 0.0013556635 0.014923034 -0.012076056 0.0012200116 -197.86946 0 1069200 -197.86946 -197.86946 4.9104229e-06 -1.6274092e-05 2.6254275e-05 4.7510858e-06 -197.86946 0 1069300 -197.86946 -197.86946 1.2319085e-08 1.7319872e-07 -2.5474815e-07 1.1850668e-07 -197.86946 0 1069364 -197.86946 -197.86946 1.107082e-09 2.8631993e-09 2.0550541e-09 -1.5970075e-09 -197.86946 0 Loop time of 18.0121 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.865913593 -197.869464278 -197.869464278 Force two-norm initial, final = 0.734175 2.2771e-11 Force max component initial, final = 0.698353 9.19566e-12 Final line search alpha, max atom move = 1 9.19566e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.55 | 15.55 | 15.55 | 0.0 | 86.33 Neigh | 1.0279 | 1.0279 | 1.0279 | 0.0 | 5.71 Comm | 0.41321 | 0.41321 | 0.41321 | 0.0 | 2.29 Output | 0.041104 | 0.041104 | 0.041104 | 0.0 | 0.23 Modify | 0.0024154 | 0.0024154 | 0.0024154 | 0.0 | 0.01 Other | | 0.977 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 216 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069364 -197.94891 -197.94891 -50.565485 42.977587 24.468699 -219.14274 -197.94891 0 1069400 -197.95245 -197.95245 5.1769491 0.76802459 4.2564916 10.506331 -197.95245 0 1069500 -197.95284 -197.95284 -3.7128046 -5.3596688 -4.2781541 -1.5005908 -197.95284 0 1069600 -197.95292 -197.95292 2.7886159 1.6652584 1.3985076 5.3020815 -197.95292 0 1069700 -197.95293 -197.95293 -0.028480024 -0.24025485 -0.29965478 0.45446956 -197.95293 0 1069800 -197.95294 -197.95294 -0.051308551 -1.2454687 1.332094 -0.24055088 -197.95294 0 1069900 -197.95294 -197.95294 0.0045317138 0.0081242767 -0.00088106671 0.0063519314 -197.95294 0 1070000 -197.95294 -197.95294 0.00067644167 0.00071982091 0.00073180262 0.00057770147 -197.95294 0 1070100 -197.95294 -197.95294 7.378885e-06 7.4963202e-06 7.7888765e-06 6.8514583e-06 -197.95294 0 1070135 -197.95294 -197.95294 3.8261707e-08 -3.1282208e-08 1.3768626e-08 1.322987e-07 -197.95294 0 Loop time of 14.7592 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.948905622 -197.95293746 -197.95293746 Force two-norm initial, final = 0.732995 2.05859e-08 Force max component initial, final = 0.703989 4.23938e-09 Final line search alpha, max atom move = 0.5 2.11969e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.806 | 11.806 | 11.806 | 0.0 | 79.99 Neigh | 1.9676 | 1.9676 | 1.9676 | 0.0 | 13.33 Comm | 0.37158 | 0.37158 | 0.37158 | 0.0 | 2.52 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.15 Other | | 0.5917 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 402 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070135 -198.03199 -198.03199 -50.353712 24.709273 24.490493 -200.2609 -198.03199 0 1070200 -198.03516 -198.03516 -9.3070567 5.2859071 -5.4309134 -27.776164 -198.03516 0 1070300 -198.03538 -198.03538 2.503923 0.79928465 -0.40991094 7.1223954 -198.03538 0 1070400 -198.03544 -198.03544 1.3742999 2.0246475 1.8847881 0.21346415 -198.03544 0 1070500 -198.03545 -198.03545 0.11441767 1.7498585 -0.27029653 -1.136309 -198.03545 0 1070600 -198.03545 -198.03545 0.018497401 -0.0055732634 0.077372641 -0.016307174 -198.03545 0 1070700 -198.03545 -198.03545 -0.056049005 -0.087094223 -0.045536611 -0.03551618 -198.03545 0 1070800 -198.03545 -198.03545 0.013553593 0.018857984 -0.013350264 0.035153058 -198.03545 0 1070900 -198.03545 -198.03545 -0.019849666 -0.031386899 -0.0079200612 -0.020242039 -198.03545 0 1071000 -198.03545 -198.03545 -1.7617414e-05 -0.00020379936 -0.00011059573 0.00026154286 -198.03545 0 1071100 -198.03545 -198.03545 -2.1120859e-06 -3.5156443e-06 -8.5479424e-07 -1.965819e-06 -198.03545 0 1071200 -198.03545 -198.03545 1.1311194e-08 2.6339527e-09 -1.1106166e-08 4.2405794e-08 -198.03545 0 1071300 -198.03545 -198.03545 -3.53223e-09 -6.2424664e-09 -3.9220001e-09 -4.3222362e-10 -198.03545 0 1071400 -198.03545 -198.03545 -2.4946547e-10 -5.5192946e-10 -5.293353e-12 -1.9117361e-10 -198.03545 0 1071425 -198.03545 -198.03545 -1.7322595e-09 -1.5818894e-09 -2.3104548e-09 -1.3044344e-09 -198.03545 0 Loop time of 23.22 on 1 procs for 1290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.03198951 -198.035452837 -198.035452837 Force two-norm initial, final = 0.664699 1.001e-11 Force max component initial, final = 0.643061 7.41636e-12 Final line search alpha, max atom move = 1 7.41636e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.693 | 19.693 | 19.693 | 0.0 | 84.81 Neigh | 2.0145 | 2.0145 | 2.0145 | 0.0 | 8.68 Comm | 0.45852 | 0.45852 | 0.45852 | 0.0 | 1.97 Output | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.09 Modify | 0.023281 | 0.023281 | 0.023281 | 0.0 | 0.10 Other | | 1.01 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 408 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071425 -198.10952 -198.10952 -38.968558 11.951422 43.838962 -172.69606 -198.10952 0 1071500 -198.11225 -198.11225 0.57122237 2.5958435 2.5301333 -3.4123096 -198.11225 0 1071600 -198.11241 -198.11241 0.91646489 1.0342931 0.42634152 1.28876 -198.11241 0 1071700 -198.11242 -198.11242 -0.73922102 -0.34223732 -0.6556841 -1.2197416 -198.11242 0 1071800 -198.11242 -198.11242 0.5506626 0.78494153 0.831211 0.035835273 -198.11242 0 1071900 -198.11242 -198.11242 0.14460303 0.20255276 0.12598585 0.10527048 -198.11242 0 1072000 -198.11242 -198.11242 0.0089233509 0.039213514 -0.0017537372 -0.010689724 -198.11242 0 1072038 -198.11242 -198.11242 0.0018948671 -0.0013297475 -0.0038865466 0.010900896 -198.11242 0 Loop time of 11.1144 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1095183 -198.112422804 -198.112422804 Force two-norm initial, final = 0.58468 4.26986e-05 Force max component initial, final = 0.554353 3.4999e-05 Final line search alpha, max atom move = 1 3.4999e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.175 | 9.175 | 9.175 | 0.0 | 82.55 Neigh | 0.98526 | 0.98526 | 0.98526 | 0.0 | 8.86 Comm | 0.26896 | 0.26896 | 0.26896 | 0.0 | 2.42 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.6836 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 202 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072038 -198.17732 -198.17732 -25.748061 4.3227263 59.737279 -141.30419 -198.17732 0 1072100 -198.17908 -198.17908 11.690709 14.889679 10.724581 9.4578655 -198.17908 0 1072200 -198.1793 -198.1793 -0.27543951 0.31558635 0.52237524 -1.6642801 -198.1793 0 1072300 -198.17934 -198.17934 -0.32047421 -0.23228454 -0.40857601 -0.32056209 -198.17934 0 1072400 -198.17935 -198.17935 -0.015453818 -0.05702881 0.037796796 -0.027129439 -198.17935 0 1072500 -198.17935 -198.17935 0.012267551 0.0067351762 0.11582933 -0.08576186 -198.17935 0 1072600 -198.17935 -198.17935 0.0028672978 0.0039633139 -0.00030598486 0.0049445643 -198.17935 0 1072700 -198.17935 -198.17935 0.00015422253 0.00023642366 -8.2772983e-05 0.00030901691 -198.17935 0 1072800 -198.17935 -198.17935 3.0829507e-06 3.777089e-06 4.4754969e-06 9.9626602e-07 -198.17935 0 1072848 -198.17935 -198.17935 2.0642888e-07 2.0752657e-07 1.1205594e-08 4.0055449e-07 -198.17935 0 Loop time of 14.7201 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177316479 -198.17934555 -198.17934555 Force two-norm initial, final = 0.502244 1.50663e-09 Force max component initial, final = 0.453447 1.28571e-09 Final line search alpha, max atom move = 1 1.28571e-09 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.412 | 12.412 | 12.412 | 0.0 | 84.32 Neigh | 1.3305 | 1.3305 | 1.3305 | 0.0 | 9.04 Comm | 0.34801 | 0.34801 | 0.34801 | 0.0 | 2.36 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.01 Other | | 0.6275 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23397 ave 23397 max 23397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23397 Ave neighs/atom = 201.698 Neighbor list builds = 288 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072848 -198.23096 -198.23096 -16.716441 -11.748812 70.449702 -108.85021 -198.23096 0 1072900 -198.23213 -198.23213 0.47298568 -0.22261626 -1.1907531 2.8323264 -198.23213 0 1073000 -198.23221 -198.23221 3.1809726 1.9365558 1.8869857 5.7193764 -198.23221 0 1073100 -198.23222 -198.23222 -0.21128257 -0.33339235 -0.14093632 -0.15951905 -198.23222 0 1073200 -198.23222 -198.23222 0.018075653 -0.018053175 0.02087008 0.051410053 -198.23222 0 1073300 -198.23222 -198.23222 0.00038162928 -0.00013765707 -0.00049966433 0.0017822092 -198.23222 0 1073400 -198.23222 -198.23222 -2.3536729e-07 -1.6649547e-07 -2.2754991e-07 -3.1205649e-07 -198.23222 0 1073500 -198.23222 -198.23222 9.6452112e-08 1.3671962e-07 6.0243425e-08 9.2393294e-08 -198.23222 0 1073583 -198.23222 -198.23222 8.5448542e-09 2.6130305e-08 2.9811893e-10 -7.9386131e-10 -198.23222 0 Loop time of 13.0301 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230960307 -198.23221782 -198.23221782 Force two-norm initial, final = 0.424785 8.41319e-11 Force max component initial, final = 0.349241 8.38317e-11 Final line search alpha, max atom move = 1 8.38317e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.153 | 11.153 | 11.153 | 0.0 | 85.60 Neigh | 0.93357 | 0.93357 | 0.93357 | 0.0 | 7.16 Comm | 0.32542 | 0.32542 | 0.32542 | 0.0 | 2.50 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.038178 | 0.038178 | 0.038178 | 0.0 | 0.29 Other | | 0.5793 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 187 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073583 -198.26808 -198.26808 -15.741651 -36.076848 67.947727 -79.09583 -198.26808 0 1073600 -198.26861 -198.26861 4.8859532 1.3284469 4.1830265 9.1463861 -198.26861 0 1073700 -198.26874 -198.26874 1.2324834 1.5687367 3.2357025 -1.1069888 -198.26874 0 1073800 -198.26875 -198.26875 -0.37735519 -0.54014707 -0.21446461 -0.37745388 -198.26875 0 1073900 -198.26875 -198.26875 -0.44684541 -0.56556706 -0.56352007 -0.21144912 -198.26875 0 1074000 -198.26875 -198.26875 0.04836126 0.039792359 0.054502223 0.050789199 -198.26875 0 1074100 -198.26875 -198.26875 -1.9788413e-05 0.00014859731 -0.00028468561 7.6723069e-05 -198.26875 0 1074200 -198.26875 -198.26875 -3.7111992e-06 -1.1688637e-05 -1.6514328e-05 1.7069368e-05 -198.26875 0 1074293 -198.26875 -198.26875 9.5573968e-09 1.3932516e-08 2.2244036e-08 -7.5043614e-09 -198.26875 0 Loop time of 12.4704 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.268081853 -198.268754917 -198.268754917 Force two-norm initial, final = 0.358143 8.32187e-10 Force max component initial, final = 0.253748 1.93836e-10 Final line search alpha, max atom move = 1 1.93836e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.771 | 10.771 | 10.771 | 0.0 | 86.37 Neigh | 0.77576 | 0.77576 | 0.77576 | 0.0 | 6.22 Comm | 0.2656 | 0.2656 | 0.2656 | 0.0 | 2.13 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 0.6562 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23269 ave 23269 max 23269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23269 Ave neighs/atom = 200.595 Neighbor list builds = 165 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074293 -198.28793 -198.28793 -8.3240299 -56.062241 73.244586 -42.154435 -198.28793 0 1074300 -198.28811 -198.28811 3.4253761 6.3012852 0.60289308 3.37195 -198.28811 0 1074400 -198.28818 -198.28818 -0.54395953 -0.46719252 -0.62794666 -0.53673941 -198.28818 0 1074500 -198.28818 -198.28818 0.085718672 0.082133431 0.089129864 0.085892721 -198.28818 0 1074600 -198.28818 -198.28818 -0.11959969 -0.065846385 -0.12939337 -0.1635593 -198.28818 0 1074700 -198.28818 -198.28818 -0.002205459 -0.0027766311 4.9298381e-05 -0.0038890443 -198.28818 0 1074800 -198.28818 -198.28818 1.5248593e-05 2.545394e-05 1.0958138e-05 9.3337021e-06 -198.28818 0 1074900 -198.28818 -198.28818 6.9789481e-06 -1.5723628e-05 2.424536e-05 1.2415113e-05 -198.28818 0 1075000 -198.28818 -198.28818 1.7568762e-08 -1.5121891e-08 -1.9113405e-08 8.6941583e-08 -198.28818 0 1075048 -198.28818 -198.28818 4.3019899e-07 7.1341451e-07 4.703833e-07 1.0679916e-07 -198.28818 0 Loop time of 12.519 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287933394 -198.288183853 -198.288183853 Force two-norm initial, final = 0.32668 2.77404e-09 Force max component initial, final = 0.234953 2.28894e-09 Final line search alpha, max atom move = 1 2.28894e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.546 | 11.546 | 11.546 | 0.0 | 92.23 Neigh | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.85 Comm | 0.23502 | 0.23502 | 0.23502 | 0.0 | 1.88 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.01 Other | | 0.6297 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23101 ave 23101 max 23101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23101 Ave neighs/atom = 199.147 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 : 1075048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075048 -198.2918 -198.2918 4.5455871 -68.742887 84.373887 -1.9942389 -198.2918 0 1075100 -198.29191 -198.29191 0.45931596 0.69849272 -0.41197947 1.0914346 -198.29191 0 1075200 -198.29191 -198.29191 0.24162638 0.15516129 0.24543962 0.32427823 -198.29191 0 1075300 -198.29191 -198.29191 -0.00085440327 -0.014930465 -0.0084509922 0.020818248 -198.29191 0 1075400 -198.29191 -198.29191 -0.0012000665 -0.000847541 -0.00085353656 -0.001899122 -198.29191 0 1075499 -198.29191 -198.29191 2.9331678e-06 -9.0094045e-05 8.5589906e-05 1.3303642e-05 -198.29191 0 Loop time of 7.51537 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.291804471 -198.291910201 -198.291910201 Force two-norm initial, final = 0.349263 4.03262e-07 Force max component initial, final = 0.27064 2.89092e-07 Final line search alpha, max atom move = 1 2.89092e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8693 | 6.8693 | 6.8693 | 0.0 | 91.40 Neigh | 0.094999 | 0.094999 | 0.094999 | 0.0 | 1.26 Comm | 0.064472 | 0.064472 | 0.064472 | 0.0 | 0.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.4854 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 1075499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075499 -198.28309 -198.28309 3.7860137 -91.317585 83.258637 19.41699 -198.28309 0 1075500 -198.2832 -198.2832 -5.5793581 2.8652293 -7.2332668 -12.370037 -198.2832 0 1075600 -198.28324 -198.28324 0.37208935 0.0044895853 0.25495365 0.8568248 -198.28324 0 1075700 -198.28324 -198.28324 0.081235388 0.13074444 0.17201934 -0.059057618 -198.28324 0 1075800 -198.28324 -198.28324 -0.13629275 -0.070006161 -0.12483637 -0.21403573 -198.28324 0 1075900 -198.28324 -198.28324 -0.01664392 -0.044773516 -0.0071645494 0.0020063042 -198.28324 0 1076000 -198.28324 -198.28324 5.2538535e-05 0.00022035083 0.00020932416 -0.00027205938 -198.28324 0 1076100 -198.28324 -198.28324 3.1664739e-06 6.044992e-06 -4.0003592e-05 4.3458021e-05 -198.28324 0 1076200 -198.28324 -198.28324 -9.8282666e-07 4.470589e-07 -1.1491148e-06 -2.2464241e-06 -198.28324 0 1076300 -198.28324 -198.28324 -2.4409959e-08 1.5725557e-08 9.9232691e-08 -1.8818812e-07 -198.28324 0 1076356 -198.28324 -198.28324 -6.0022236e-11 -1.1126083e-09 -4.8621509e-10 1.4187567e-09 -198.28324 0 Loop time of 14.1365 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283085447 -198.283236825 -198.283236825 Force two-norm initial, final = 0.401498 8.08087e-12 Force max component initial, final = 0.29292 4.55079e-12 Final line search alpha, max atom move = 1 4.55079e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.128 | 13.128 | 13.128 | 0.0 | 92.87 Neigh | 0.051248 | 0.051248 | 0.051248 | 0.0 | 0.36 Comm | 0.22699 | 0.22699 | 0.22699 | 0.0 | 1.61 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 0.7279 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 1076356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076356 -198.26538 -198.26538 1.6551045 -98.596575 70.405342 33.156547 -198.26538 0 1076400 -198.26561 -198.26561 -2.4552658 -2.9493277 -6.148857 1.7323872 -198.26561 0 1076500 -198.26561 -198.26561 -0.19076078 -0.19112279 -0.27085252 -0.11030702 -198.26561 0 1076600 -198.26562 -198.26562 0.046836498 0.018676747 0.067876424 0.053956323 -198.26562 0 1076700 -198.26562 -198.26562 0.02213852 0.07161773 -0.049685691 0.044483521 -198.26562 0 1076800 -198.26562 -198.26562 0.0012880129 0.0038913071 0.0036714256 -0.0036986939 -198.26562 0 1076849 -198.26562 -198.26562 -0.0015317089 -0.001704094 -0.001702008 -0.0011890248 -198.26562 0 Loop time of 8.35956 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265378173 -198.265615501 -198.265615501 Force two-norm initial, final = 0.403797 8.62065e-06 Force max component initial, final = 0.316276 5.46876e-06 Final line search alpha, max atom move = 1 5.46876e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5383 | 7.5383 | 7.5383 | 0.0 | 90.18 Neigh | 0.23096 | 0.23096 | 0.23096 | 0.0 | 2.76 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 1.75 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.4431 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1076849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076849 -198.24212 -198.24212 10.384775 -83.986088 63.914497 51.225916 -198.24212 0 1076900 -198.24242 -198.24242 -1.03079 -2.3719134 0.65581243 -1.3762692 -198.24242 0 1077000 -198.24244 -198.24244 0.011732686 1.9284993 -0.65905159 -1.2342496 -198.24244 0 1077100 -198.24244 -198.24244 0.03871508 0.066247482 0.19470625 -0.1448085 -198.24244 0 1077200 -198.24244 -198.24244 -0.0090748894 -0.0057412382 -0.008392745 -0.013090685 -198.24244 0 1077300 -198.24244 -198.24244 -0.00015331745 -0.00074957673 -0.00045648244 0.00074610683 -198.24244 0 1077360 -198.24244 -198.24244 2.7044508e-06 -2.8640076e-06 -6.6900195e-06 1.766738e-05 -198.24244 0 Loop time of 8.79038 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242115815 -198.242442851 -198.242442851 Force two-norm initial, final = 0.377955 1.03062e-07 Force max component initial, final = 0.269412 5.66685e-08 Final line search alpha, max atom move = 1 5.66685e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8993 | 7.8993 | 7.8993 | 0.0 | 89.86 Neigh | 0.34766 | 0.34766 | 0.34766 | 0.0 | 3.95 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 1.47 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.01 Other | | 0.4131 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 88 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 : 1077360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077360 -198.21696 -198.21696 11.581997 -75.290924 54.996612 55.040302 -198.21696 0 1077400 -198.21726 -198.21726 1.7013472 5.8190505 0.59913389 -1.3141428 -198.21726 0 1077500 -198.21729 -198.21729 -1.3034945 -3.174392 -0.2641523 -0.47193927 -198.21729 0 1077600 -198.21729 -198.21729 -0.30032042 0.7638521 -0.90364531 -0.76116806 -198.21729 0 1077700 -198.21729 -198.21729 -0.11931209 -0.19602704 -0.26995517 0.10804594 -198.21729 0 1077800 -198.2173 -198.2173 0.17360199 0.13182009 0.14674106 0.24224483 -198.2173 0 1077900 -198.2173 -198.2173 0.0021510772 0.0035999788 0.0004948003 0.0023584525 -198.2173 0 1078000 -198.2173 -198.2173 1.3247065e-05 9.4483804e-06 6.2928254e-07 2.9663533e-05 -198.2173 0 1078100 -198.2173 -198.2173 5.3965417e-07 7.2692958e-07 7.4279258e-07 1.4924036e-07 -198.2173 0 1078128 -198.2173 -198.2173 -1.6353011e-08 1.7691826e-08 -1.027274e-07 3.5976543e-08 -198.2173 0 Loop time of 13.1312 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.216956704 -198.217295295 -198.217295295 Force two-norm initial, final = 0.349314 2.19042e-09 Force max component initial, final = 0.241534 4.6868e-10 Final line search alpha, max atom move = 0.5 2.3434e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.62 | 11.62 | 11.62 | 0.0 | 88.49 Neigh | 0.6229 | 0.6229 | 0.6229 | 0.0 | 4.74 Comm | 0.20439 | 0.20439 | 0.20439 | 0.0 | 1.56 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.01 Other | | 0.6816 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1078128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078128 -198.1934 -198.1934 23.181922 -37.079902 47.336899 59.288768 -198.1934 0 1078200 -198.19369 -198.19369 2.6998735 5.7430873 2.0356636 0.32086971 -198.19369 0 1078300 -198.19371 -198.19371 -0.41892069 -0.56456369 -1.52854 0.83634166 -198.19371 0 1078400 -198.19371 -198.19371 1.6887285 1.4092048 1.4504187 2.206562 -198.19371 0 1078500 -198.19372 -198.19372 -0.021343545 -0.045599759 -0.04094452 0.022513644 -198.19372 0 1078592 -198.19372 -198.19372 0.002655085 0.005876133 0.0037849656 -0.0016958435 -198.19372 0 Loop time of 8.57237 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193401914 -198.193715143 -198.193715143 Force two-norm initial, final = 0.273346 2.66599e-05 Force max component initial, final = 0.190213 1.88579e-05 Final line search alpha, max atom move = 1 1.88579e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.899 | 6.899 | 6.899 | 0.0 | 80.48 Neigh | 0.94472 | 0.94472 | 0.94472 | 0.0 | 11.02 Comm | 0.27174 | 0.27174 | 0.27174 | 0.0 | 3.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.01 Other | | 0.4558 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 191 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078592 -198.17571 -198.17571 20.146518 -28.399052 35.2497 53.588907 -198.17571 0 1078600 -198.17584 -198.17584 -2.3782443 -0.24719626 -0.35466313 -6.5328734 -198.17584 0 1078700 -198.17592 -198.17592 -0.37262061 0.62234169 -0.76747065 -0.97273287 -198.17592 0 1078800 -198.17593 -198.17593 0.02241158 0.1177257 0.00086739354 -0.051358357 -198.17593 0 1078900 -198.17593 -198.17593 0.022312093 -0.073449715 0.13634252 0.0040434786 -198.17593 0 1079000 -198.17593 -198.17593 -0.0012675053 -0.034494933 -0.015454921 0.046147339 -198.17593 0 1079100 -198.17593 -198.17593 -0.00015501424 -0.00015573697 -0.00016760896 -0.00014169679 -198.17593 0 1079200 -198.17593 -198.17593 9.447371e-08 -2.9554095e-06 9.0267319e-08 3.1485633e-06 -198.17593 0 1079208 -198.17593 -198.17593 -6.9258204e-06 -7.4431238e-05 5.1898265e-05 1.7555116e-06 -198.17593 0 Loop time of 10.3312 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175705692 -198.175928342 -198.175928342 Force two-norm initial, final = 0.226987 2.93208e-07 Force max component initial, final = 0.17195 2.38887e-07 Final line search alpha, max atom move = 1 2.38887e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.309 | 9.309 | 9.309 | 0.0 | 90.11 Neigh | 0.24395 | 0.24395 | 0.24395 | 0.0 | 2.36 Comm | 0.21722 | 0.21722 | 0.21722 | 0.0 | 2.10 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.01 Other | | 0.5594 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1079208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079208 -198.16522 -198.16522 4.5157364 -30.554394 17.448841 26.652762 -198.16522 0 1079300 -198.1653 -198.1653 -0.035283881 0.18822385 0.45186934 -0.74594484 -198.1653 0 1079400 -198.1653 -198.1653 -0.32665002 0.1515235 -0.0038649711 -1.1276086 -198.1653 0 1079500 -198.1653 -198.1653 0.037976762 -0.54496545 0.55576795 0.10312778 -198.1653 0 1079600 -198.1653 -198.1653 0.008267128 0.004285666 -0.050655995 0.071171713 -198.1653 0 1079700 -198.1653 -198.1653 -0.0014000652 0.00053465439 -0.0011495602 -0.0035852897 -198.1653 0 1079800 -198.1653 -198.1653 -0.019362786 -0.029019982 -0.024881355 -0.0041870213 -198.1653 0 1079882 -198.1653 -198.1653 0.00017224132 0.00060805269 -0.00021036605 0.00011903734 -198.1653 0 Loop time of 11.2667 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165220839 -198.165303394 -198.165303394 Force two-norm initial, final = 0.142791 4.05709e-06 Force max component initial, final = 0.0980517 1.95158e-06 Final line search alpha, max atom move = 1 1.95158e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.127 | 10.127 | 10.127 | 0.0 | 89.88 Neigh | 0.17442 | 0.17442 | 0.17442 | 0.0 | 1.55 Comm | 0.25608 | 0.25608 | 0.25608 | 0.0 | 2.27 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.01 Other | | 0.7075 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23000 ave 23000 max 23000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23000 Ave neighs/atom = 198.276 Neighbor list builds = 44 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 : 1079882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079882 -198.16189 -198.16189 -10.750698 -31.576766 1.3619172 -2.0372457 -198.16189 0 1079900 -198.1619 -198.1619 -0.11046258 -0.22076723 -0.057027603 -0.053592922 -198.1619 0 1080000 -198.1619 -198.1619 0.000154191 0.0091479995 -0.0068920763 -0.0017933502 -198.1619 0 1080100 -198.1619 -198.1619 0.0030521332 -0.016350642 0.011774892 0.013732149 -198.1619 0 1080111 -198.1619 -198.1619 -0.00033810464 -0.00013585957 -0.0020588288 0.0011803745 -198.1619 0 Loop time of 3.78247 on 1 procs for 229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161893571 -198.161903314 -198.161903314 Force two-norm initial, final = 0.101788 8.989e-06 Force max component initial, final = 0.101336 6.60647e-06 Final line search alpha, max atom move = 1 6.60647e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6499 | 3.6499 | 3.6499 | 0.0 | 96.50 Neigh | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 0.09 Comm | 0.07264 | 0.07264 | 0.07264 | 0.0 | 1.92 Output | 0.020489 | 0.020489 | 0.020489 | 0.0 | 0.54 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.01 Other | | 0.03563 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1080111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080111 -198.16598 -198.16598 -7.9461078 -1.6032517 -9.6631264 -12.571945 -198.16598 0 1080200 -198.16599 -198.16599 0.37169608 0.33068075 0.60510357 0.17930392 -198.16599 0 1080300 -198.16599 -198.16599 -0.11034309 0.10213079 -0.12521325 -0.3079468 -198.16599 0 1080400 -198.16599 -198.16599 0.013419443 0.0012409931 0.014124052 0.024893284 -198.16599 0 1080500 -198.16599 -198.16599 -0.01860291 -0.012051676 -0.0078348207 -0.035922234 -198.16599 0 1080600 -198.16599 -198.16599 -6.9983941e-05 -6.2924876e-05 -8.3683312e-05 -6.3343636e-05 -198.16599 0 1080620 -198.16599 -198.16599 -1.5619591e-06 -1.3039323e-06 -1.5716727e-06 -1.8102724e-06 -198.16599 0 Loop time of 8.39803 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165978584 -198.165991853 -198.165991853 Force two-norm initial, final = 0.0516498 1.9804e-08 Force max component initial, final = 0.0403431 5.80901e-09 Final line search alpha, max atom move = 1 5.80901e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7858 | 7.7858 | 7.7858 | 0.0 | 92.71 Neigh | 0.066579 | 0.066579 | 0.066579 | 0.0 | 0.79 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 1.28 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.01 Other | | 0.4369 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 1080620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080620 -198.17702 -198.17702 7.237968 35.101051 -18.832857 5.44571 -198.17702 0 1080700 -198.17707 -198.17707 -0.30985412 -0.12795504 -0.38295356 -0.41865376 -198.17707 0 1080800 -198.17707 -198.17707 -0.31625845 -0.5894088 0.32962024 -0.6889868 -198.17707 0 1080900 -198.17707 -198.17707 0.12213457 -0.083492027 -0.037251078 0.48714682 -198.17707 0 1081000 -198.17707 -198.17707 0.060057708 -0.041190021 -0.024965958 0.2463291 -198.17707 0 1081100 -198.17707 -198.17707 0.23649024 -0.038530206 0.0079940953 0.74000684 -198.17707 0 1081200 -198.17707 -198.17707 0.17271999 -0.032624996 0.00050920126 0.55027578 -198.17707 0 1081300 -198.17707 -198.17707 0.10393699 -0.019681822 0.00081642481 0.33067637 -198.17707 0 1081363 -198.17707 -198.17707 -0.010094836 -0.016257974 -0.015891536 0.0018650019 -198.17707 0 Loop time of 12.3257 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17701913 -198.177073724 -198.177073724 Force two-norm initial, final = 0.129988 8.34548e-05 Force max component initial, final = 0.112633 5.21642e-05 Final line search alpha, max atom move = 0.5 2.60821e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 92.69 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 1.16 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 1.34 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.18 Other | | 0.5714 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1081363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081363 -198.19501 -198.19501 -8.1844983 47.017074 -33.613616 -37.956954 -198.19501 0 1081400 -198.19518 -198.19518 5.3275763 8.0307519 4.0468563 3.9051206 -198.19518 0 1081500 -198.1952 -198.1952 -0.26043038 -0.39053959 -0.12691391 -0.26383765 -198.1952 0 1081600 -198.1952 -198.1952 0.05300856 -0.13679436 0.16761344 0.1282066 -198.1952 0 1081700 -198.1952 -198.1952 0.11894715 0.057402038 0.14557305 0.15386637 -198.1952 0 1081800 -198.1952 -198.1952 0.0059023982 0.0081590068 0.008557613 0.00099057492 -198.1952 0 1081900 -198.1952 -198.1952 1.1270788e-06 5.0310265e-07 7.4483786e-07 2.133296e-06 -198.1952 0 1082000 -198.1952 -198.1952 -3.4151965e-07 -4.1584422e-07 -3.7368014e-07 -2.3503458e-07 -198.1952 0 1082100 -198.1952 -198.1952 5.435532e-10 -6.9259568e-10 1.1561239e-09 1.1671313e-09 -198.1952 0 1082128 -198.1952 -198.1952 1.8998828e-10 8.6676807e-11 1.7562786e-10 3.0766017e-10 -198.1952 0 Loop time of 12.8973 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195007418 -198.19519604 -198.19519604 Force two-norm initial, final = 0.223454 1.63501e-12 Force max component initial, final = 0.150876 9.87326e-13 Final line search alpha, max atom move = 1 9.87326e-13 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.557 | 11.557 | 11.557 | 0.0 | 89.61 Neigh | 0.33774 | 0.33774 | 0.33774 | 0.0 | 2.62 Comm | 0.26244 | 0.26244 | 0.26244 | 0.0 | 2.03 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.01 Other | | 0.7378 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 Neighbor list builds = 76 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 : 1082128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082128 -198.21866 -198.21866 -7.9779556 50.455015 -44.860231 -29.528651 -198.21866 0 1082200 -198.21887 -198.21887 1.1175392 0.78087712 -0.87373777 3.4454783 -198.21887 0 1082300 -198.21888 -198.21888 0.74434361 1.1770559 1.5457932 -0.48981825 -198.21888 0 1082400 -198.21888 -198.21888 1.1752317 1.3657266 1.2305919 0.92937664 -198.21888 0 1082500 -198.21888 -198.21888 0.18169046 0.45100023 0.088467113 0.0056040255 -198.21888 0 1082600 -198.21888 -198.21888 -0.14873029 -0.11903902 -0.11890664 -0.20824522 -198.21888 0 1082700 -198.21888 -198.21888 -0.0012435395 0.036451706 -0.02891049 -0.011271834 -198.21888 0 1082800 -198.21888 -198.21888 0.21350441 0.3555254 0.032612104 0.25237574 -198.21888 0 1082900 -198.21888 -198.21888 -0.013597118 0.00070508833 -0.022716518 -0.018779924 -198.21888 0 1083000 -198.21888 -198.21888 0.0014360685 0.0027509206 0.0019584523 -0.00040116751 -198.21888 0 1083100 -198.21888 -198.21888 -0.00020509089 -9.2258757e-05 -0.00021040763 -0.00031260628 -198.21888 0 1083200 -198.21888 -198.21888 -4.0064794e-08 9.2255241e-07 -7.5816434e-07 -2.8458245e-07 -198.21888 0 1083280 -198.21888 -198.21888 -4.7968303e-09 1.0708347e-08 -3.6886634e-11 -2.5061951e-08 -198.21888 0 Loop time of 19.1846 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218660747 -198.218883509 -198.218883509 Force two-norm initial, final = 0.238711 9.34193e-11 Force max component initial, final = 0.161896 8.04196e-11 Final line search alpha, max atom move = 1 8.04196e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.449 | 17.449 | 17.449 | 0.0 | 90.95 Neigh | 0.39793 | 0.39793 | 0.39793 | 0.0 | 2.07 Comm | 0.326 | 0.326 | 0.326 | 0.0 | 1.70 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.01 Other | | 1.009 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 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 : 1083280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083280 -198.24456 -198.24456 -12.053449 72.517337 -54.523705 -54.153979 -198.24456 0 1083300 -198.24485 -198.24485 3.292917 3.7864589 5.6050049 0.48728727 -198.24485 0 1083400 -198.24489 -198.24489 0.4952097 1.3725365 2.3515291 -2.2384365 -198.24489 0 1083500 -198.24489 -198.24489 -0.10215056 -0.074168551 -0.11889201 -0.11339113 -198.24489 0 1083600 -198.24489 -198.24489 -0.012767272 0.02249021 -0.011610386 -0.049181641 -198.24489 0 1083700 -198.24489 -198.24489 0.0001007759 0.00065456717 -0.00074679904 0.00039455958 -198.24489 0 1083800 -198.24489 -198.24489 2.567512e-07 1.006874e-06 -1.1593914e-06 9.2277095e-07 -198.24489 0 1083900 -198.24489 -198.24489 3.4142354e-07 5.0496729e-07 1.7524496e-07 3.4405837e-07 -198.24489 0 1083934 -198.24489 -198.24489 -8.936442e-07 -9.5877373e-07 -1.2229928e-06 -4.9916604e-07 -198.24489 0 Loop time of 11.0558 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.244562503 -198.244893759 -198.244893759 Force two-norm initial, final = 0.340924 5.25042e-09 Force max component initial, final = 0.232677 3.92466e-09 Final line search alpha, max atom move = 1 3.92466e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8696 | 9.8696 | 9.8696 | 0.0 | 89.27 Neigh | 0.30864 | 0.30864 | 0.30864 | 0.0 | 2.79 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 1.88 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.01 Other | | 0.6677 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 1083934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083934 -198.26875 -198.26875 -10.952744 81.268074 -63.369774 -50.75653 -198.26875 0 1084000 -198.26906 -198.26906 -0.16404183 -2.7947202 0.40834258 1.8942521 -198.26906 0 1084100 -198.26908 -198.26908 0.30264403 0.081656749 1.6268007 -0.8005254 -198.26908 0 1084200 -198.26908 -198.26908 -0.016736086 -0.10235631 -0.20334674 0.25549479 -198.26908 0 1084300 -198.26908 -198.26908 -0.014929141 -0.0063729481 -0.019430821 -0.018983654 -198.26908 0 1084400 -198.26908 -198.26908 3.1229606e-06 -7.9413197e-06 1.2249491e-05 5.0607108e-06 -198.26908 0 1084500 -198.26908 -198.26908 9.9959797e-08 -2.0030871e-07 5.2035739e-07 -2.0169289e-08 -198.26908 0 1084600 -198.26908 -198.26908 1.1764507e-08 2.3497347e-08 1.6045966e-08 -4.2497925e-09 -198.26908 0 1084630 -198.26908 -198.26908 2.1845211e-08 2.3154094e-08 3.6125409e-08 6.2561297e-09 -198.26908 0 Loop time of 11.9445 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.268754758 -198.269077879 -198.269077879 Force two-norm initial, final = 0.370139 1.39609e-10 Force max component initial, final = 0.260735 1.15926e-10 Final line search alpha, max atom move = 1 1.15926e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 88.35 Neigh | 0.53517 | 0.53517 | 0.53517 | 0.0 | 4.48 Comm | 0.19246 | 0.19246 | 0.19246 | 0.0 | 1.61 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.01 Other | | 0.662 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 Neighbor list builds = 104 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 : 1084630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084630 -198.28754 -198.28754 -8.3285442 84.73894 -70.233135 -39.491439 -198.28754 0 1084700 -198.28777 -198.28777 -0.041211456 0.079710915 0.42924642 -0.6325917 -198.28777 0 1084800 -198.28778 -198.28778 0.0096226547 0.28676036 -0.057893867 -0.19999853 -198.28778 0 1084900 -198.28778 -198.28778 -0.0085206176 -0.0073965854 0.00079401773 -0.018959285 -198.28778 0 1085000 -198.28778 -198.28778 -0.012121997 -0.017841902 0.010464066 -0.028988153 -198.28778 0 1085100 -198.28778 -198.28778 -0.00012737369 -0.00090092213 0.00023045695 0.00028834409 -198.28778 0 1085200 -198.28778 -198.28778 0.00039323539 -0.00034993302 0.00078130004 0.00074833915 -198.28778 0 1085300 -198.28778 -198.28778 6.3977823e-07 -3.1895272e-07 3.4072278e-06 -1.1689404e-06 -198.28778 0 1085400 -198.28778 -198.28778 1.4308e-08 1.4589242e-08 1.2963652e-08 1.5371104e-08 -198.28778 0 1085500 -198.28778 -198.28778 1.9955778e-09 3.3964902e-09 1.2854845e-09 1.3047586e-09 -198.28778 0 1085600 -198.28778 -198.28778 5.457301e-10 -4.6061124e-10 1.020393e-09 1.0774085e-09 -198.28778 0 1085621 -198.28778 -198.28778 3.0088065e-10 -5.0127793e-10 5.3571921e-10 8.6820068e-10 -198.28778 0 Loop time of 16.4176 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287539129 -198.287782085 -198.287782085 Force two-norm initial, final = 0.376098 3.68991e-12 Force max component initial, final = 0.271852 2.78548e-12 Final line search alpha, max atom move = 1 2.78548e-12 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.087 | 15.087 | 15.087 | 0.0 | 91.89 Neigh | 0.21529 | 0.21529 | 0.21529 | 0.0 | 1.31 Comm | 0.41001 | 0.41001 | 0.41001 | 0.0 | 2.50 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 0.7032 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 Neighbor list builds = 50 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 : 1085621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085621 -198.297 -198.297 -4.0916634 82.210939 -74.647264 -19.838665 -198.297 0 1085700 -198.29713 -198.29713 -0.63318524 -0.64551028 -1.8611337 0.60708831 -198.29713 0 1085800 -198.29713 -198.29713 0.040698807 0.016883023 0.053309093 0.051904305 -198.29713 0 1085900 -198.29713 -198.29713 -0.013165029 -0.0075212358 -0.091177723 0.059203872 -198.29713 0 1086000 -198.29713 -198.29713 0.031289717 0.040742328 0.025162527 0.027964295 -198.29713 0 1086100 -198.29713 -198.29713 3.996737e-05 4.7941458e-05 3.7859233e-05 3.410142e-05 -198.29713 0 1086184 -198.29713 -198.29713 -1.17978e-08 9.4563252e-09 -2.308143e-07 1.8596457e-07 -198.29713 0 Loop time of 9.32388 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.29699793 -198.297133223 -198.297133223 Force two-norm initial, final = 0.362149 2.84238e-09 Force max component initial, final = 0.263728 7.40676e-10 Final line search alpha, max atom move = 0.5 3.70338e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5233 | 8.5233 | 8.5233 | 0.0 | 91.41 Neigh | 0.076361 | 0.076361 | 0.076361 | 0.0 | 0.82 Comm | 0.16786 | 0.16786 | 0.16786 | 0.0 | 1.80 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.01 Other | | 0.555 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1086184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086184 -198.29344 -198.29344 1.6653906 73.391463 -76.238584 7.843292 -198.29344 0 1086200 -198.29353 -198.29353 -0.20991302 -0.52541658 -0.28914659 0.18482411 -198.29353 0 1086300 -198.29354 -198.29354 -0.38361901 0.046670006 -0.55492818 -0.64259885 -198.29354 0 1086400 -198.29354 -198.29354 -0.14374876 -0.14056519 -0.14117037 -0.14951071 -198.29354 0 1086500 -198.29354 -198.29354 -0.0048296658 -0.044877338 -0.028003597 0.058391938 -198.29354 0 1086600 -198.29354 -198.29354 0.00010824767 -0.00010333831 0.0020685691 -0.0016404878 -198.29354 0 1086700 -198.29354 -198.29354 0.0032598492 0.0032791748 0.0041974292 0.0023029435 -198.29354 0 1086752 -198.29354 -198.29354 4.6302399e-05 -0.00071533612 0.00075381555 0.00010042777 -198.29354 0 Loop time of 9.33161 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.293438914 -198.293535498 -198.293535498 Force two-norm initial, final = 0.340497 3.37162e-06 Force max component initial, final = 0.244563 2.41901e-06 Final line search alpha, max atom move = 1 2.41901e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5673 | 8.5673 | 8.5673 | 0.0 | 91.81 Neigh | 0.040536 | 0.040536 | 0.040536 | 0.0 | 0.43 Comm | 0.19122 | 0.19122 | 0.19122 | 0.0 | 2.05 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.01 Other | | 0.531 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23117 ave 23117 max 23117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23117 Ave neighs/atom = 199.284 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 : 1086752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086752 -198.27404 -198.27404 8.617236 58.653883 -74.847961 42.045785 -198.27404 0 1086800 -198.27426 -198.27426 -1.1883882 2.0283562 -0.99238227 -4.6011385 -198.27426 0 1086900 -198.27428 -198.27428 -1.7572916 -0.84141509 -1.3999275 -3.0305322 -198.27428 0 1087000 -198.27429 -198.27429 0.029456476 0.21352328 0.066997696 -0.19215154 -198.27429 0 1087100 -198.27429 -198.27429 0.13745378 0.01766281 -0.030721911 0.42542045 -198.27429 0 1087200 -198.27429 -198.27429 -0.11929589 -0.29185007 -0.093786111 0.027748524 -198.27429 0 1087281 -198.27429 -198.27429 0.0012792587 -0.0033059445 -0.004886472 0.012030193 -198.27429 0 Loop time of 9.25803 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 = -198.274040955 -198.274287878 -198.274287878 Force two-norm initial, final = 0.334854 4.36682e-05 Force max component initial, final = 0.240105 3.85887e-05 Final line search alpha, max atom move = 1 3.85887e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0599 | 8.0599 | 8.0599 | 0.0 | 87.06 Neigh | 0.51585 | 0.51585 | 0.51585 | 0.0 | 5.57 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 1.20 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.01 Other | | 0.5695 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23301 ave 23301 max 23301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23301 Ave neighs/atom = 200.871 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 : 1087281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087281 -198.23749 -198.23749 16.205596 39.192577 -70.646127 80.070337 -198.23749 0 1087300 -198.23807 -198.23807 -1.9119936 -20.509635 13.259358 1.5142962 -198.23807 0 1087400 -198.23815 -198.23815 -0.018623479 -0.3268629 -1.1318441 1.4028366 -198.23815 0 1087500 -198.23816 -198.23816 0.19976513 0.27949009 -0.0086528515 0.32845816 -198.23816 0 1087600 -198.23816 -198.23816 0.010374793 -0.014137325 0.016924126 0.028337577 -198.23816 0 1087700 -198.23816 -198.23816 -0.082763163 -0.067035291 -0.15495426 -0.026299934 -198.23816 0 1087800 -198.23816 -198.23816 -0.0018153602 -0.00035827058 -0.0014129537 -0.0036748564 -198.23816 0 1087836 -198.23816 -198.23816 -0.00035277483 -0.00011814301 -0.00045779415 -0.00048238735 -198.23816 0 Loop time of 9.43797 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237487003 -198.238155308 -198.238155308 Force two-norm initial, final = 0.369076 2.36101e-06 Force max component initial, final = 0.256871 1.54731e-06 Final line search alpha, max atom move = 1 1.54731e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.371 | 8.371 | 8.371 | 0.0 | 88.69 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 2.90 Comm | 0.27634 | 0.27634 | 0.27634 | 0.0 | 2.93 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.5158 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23313 ave 23313 max 23313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23313 Ave neighs/atom = 200.974 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 : 1087836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087836 -198.18433 -198.18433 23.710276 16.972164 -64.129155 118.28782 -198.18433 0 1087900 -198.18564 -198.18564 2.0168905 0.36918025 -6.0425017 11.723993 -198.18564 0 1088000 -198.18568 -198.18568 0.031640082 0.83887525 0.80590277 -1.5498578 -198.18568 0 1088100 -198.18568 -198.18568 0.46588615 0.56102935 0.41918466 0.41744444 -198.18568 0 1088200 -198.18568 -198.18568 0.0020569988 -0.0023091173 0.015467946 -0.0069878328 -198.18568 0 1088300 -198.18568 -198.18568 0.0004348779 -3.0534861e-05 0.00067871281 0.00065645577 -198.18568 0 1088400 -198.18568 -198.18568 3.0320204e-05 -5.8101529e-05 7.9782089e-05 6.9280054e-05 -198.18568 0 1088500 -198.18568 -198.18568 3.8679413e-06 3.9852239e-06 4.1860419e-06 3.432558e-06 -198.18568 0 1088571 -198.18568 -198.18568 8.4038841e-09 3.6506979e-07 -1.287231e-06 9.4737282e-07 -198.18568 0 Loop time of 12.7339 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184334212 -198.185676531 -198.185676531 Force two-norm initial, final = 0.442587 6.12871e-09 Force max component initial, final = 0.379512 4.13151e-09 Final line search alpha, max atom move = 1 4.13151e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 87.96 Neigh | 0.68652 | 0.68652 | 0.68652 | 0.0 | 5.39 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 1.25 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.686 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23438 ave 23438 max 23438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23438 Ave neighs/atom = 202.052 Neighbor list builds = 130 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 : 1088571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088571 -198.11695 -198.11695 33.413729 -0.073686696 -53.409064 153.72394 -198.11695 0 1088600 -198.11891 -198.11891 -23.899348 -22.882632 -31.850329 -16.965083 -198.11891 0 1088700 -198.11907 -198.11907 -3.1481289 -1.7110903 -2.2235554 -5.509741 -198.11907 0 1088800 -198.11909 -198.11909 -1.306102 -2.6578712 -2.6143852 1.3539502 -198.11909 0 1088900 -198.11911 -198.11911 -0.059487752 0.098171091 0.070385938 -0.34702028 -198.11911 0 1089000 -198.11911 -198.11911 -0.17577708 -0.21842795 0.15102824 -0.45993152 -198.11911 0 1089100 -198.11911 -198.11911 -0.068658901 -0.16911589 -0.034056937 -0.0028038802 -198.11911 0 1089200 -198.11911 -198.11911 0.010013201 0.015369633 0.010212895 0.0044570762 -198.11911 0 1089300 -198.11911 -198.11911 0.0014009273 0.006485285 -0.0040001302 0.0017176271 -198.11911 0 1089373 -198.11911 -198.11911 -0.00012433368 0.0009340543 -0.00091796904 -0.00038908631 -198.11911 0 Loop time of 15.127 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 = -198.116947823 -198.119106956 -198.119106956 Force two-norm initial, final = 0.532517 4.56484e-06 Force max component initial, final = 0.493276 2.99802e-06 Final line search alpha, max atom move = 1 2.99802e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.115 | 12.115 | 12.115 | 0.0 | 80.09 Neigh | 1.8433 | 1.8433 | 1.8433 | 0.0 | 12.19 Comm | 0.4316 | 0.4316 | 0.4316 | 0.0 | 2.85 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.15 Other | | 0.7143 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 363 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089373 -198.03939 -198.03939 38.374702 -21.228588 -45.037452 181.39015 -198.03939 0 1089400 -198.0421 -198.0421 19.923167 13.844484 15.181953 30.743064 -198.0421 0 1089500 -198.04248 -198.04248 1.980516 1.9695994 1.6687632 2.3031853 -198.04248 0 1089600 -198.04251 -198.04251 -1.3636111 -2.2473849 -0.84757206 -0.99587623 -198.04251 0 1089700 -198.04251 -198.04251 0.20582158 0.1137016 0.30642417 0.19733896 -198.04251 0 1089800 -198.04251 -198.04251 0.0049487989 -0.01063436 0.00042028843 0.025060468 -198.04251 0 1089900 -198.04251 -198.04251 -0.0038432603 -0.0041582108 0.0017755526 -0.0091471228 -198.04251 0 1090000 -198.04251 -198.04251 0.0031783051 0.0038372385 0.0013973958 0.004300281 -198.04251 0 1090100 -198.04251 -198.04251 4.1106333e-05 -0.00015005272 0.00024001023 3.3361486e-05 -198.04251 0 1090200 -198.04251 -198.04251 -5.2268193e-07 9.9784358e-08 4.3511129e-07 -2.1029414e-06 -198.04251 0 1090235 -198.04251 -198.04251 2.5435885e-09 3.8667045e-09 1.5317752e-09 2.232286e-09 -198.04251 0 Loop time of 15.2018 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.039390885 -198.042510192 -198.042510192 Force two-norm initial, final = 0.615872 4.594e-11 Force max component initial, final = 0.582175 1.24158e-11 Final line search alpha, max atom move = 1 1.24158e-11 Iterations, force evaluations = 862 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 86.01 Neigh | 1.0454 | 1.0454 | 1.0454 | 0.0 | 6.88 Comm | 0.37801 | 0.37801 | 0.37801 | 0.0 | 2.49 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.02273 | 0.02273 | 0.02273 | 0.0 | 0.15 Other | | 0.6809 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 198 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090235 -197.9568 -197.9568 41.144786 -38.281138 -37.000747 198.71624 -197.9568 0 1090300 -197.96015 -197.96015 4.5527864 -0.12187313 18.044654 -4.2644221 -197.96015 0 1090400 -197.96037 -197.96037 1.985505 2.0519583 -4.7804355 8.6849923 -197.96037 0 1090500 -197.96045 -197.96045 -6.3097053 -1.9288168 -3.7967802 -13.203519 -197.96045 0 1090600 -197.96048 -197.96048 0.73015936 0.60320862 1.3395246 0.24774488 -197.96048 0 1090700 -197.96048 -197.96048 -0.066297257 -0.040712205 0.020776758 -0.17895632 -197.96048 0 1090800 -197.96048 -197.96048 -0.1570498 -0.070833682 -0.065769392 -0.33454634 -197.96048 0 1090900 -197.96048 -197.96048 0.014595692 0.040829456 0.021223822 -0.018266202 -197.96048 0 1091000 -197.96048 -197.96048 0.0099185962 0.11309321 -0.0614719 -0.021865526 -197.96048 0 1091093 -197.96048 -197.96048 2.5663217e-05 7.1318948e-05 7.9037152e-05 -7.336645e-05 -197.96048 0 Loop time of 16.4266 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 = -197.956798401 -197.960482006 -197.960482006 Force two-norm initial, final = 0.673614 2.18373e-06 Force max component initial, final = 0.637989 4.71127e-07 Final line search alpha, max atom move = 1 4.71127e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 80.06 Neigh | 1.9891 | 1.9891 | 1.9891 | 0.0 | 12.11 Comm | 0.4938 | 0.4938 | 0.4938 | 0.0 | 3.01 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.01 Other | | 0.7893 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 450 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091093 -197.87381 -197.87381 50.698207 -37.451176 -27.171248 216.71705 -197.87381 0 1091100 -197.87619 -197.87619 -3.1308511 -14.614111 -3.0554329 8.276991 -197.87619 0 1091200 -197.87749 -197.87749 -1.8585498 0.47594217 0.84894153 -6.900533 -197.87749 0 1091300 -197.87758 -197.87758 -3.9323373 -4.764258 -4.6470471 -2.385707 -197.87758 0 1091400 -197.8776 -197.8776 0.49476185 0.39975798 0.41856565 0.6659619 -197.8776 0 1091500 -197.8776 -197.8776 0.044322152 -0.023290548 0.12527698 0.030980029 -197.8776 0 1091600 -197.8776 -197.8776 -0.078245828 -0.07268342 -0.066206682 -0.095847382 -197.8776 0 1091700 -197.8776 -197.8776 0.00027697055 0.00024092633 0.00030250228 0.00028748304 -197.8776 0 1091800 -197.8776 -197.8776 -9.3462251e-06 -1.1082648e-05 -1.0476307e-05 -6.4797197e-06 -197.8776 0 1091900 -197.8776 -197.8776 -1.5325086e-07 1.1228197e-07 -1.3176555e-07 -4.4026898e-07 -197.8776 0 1092000 -197.8776 -197.8776 -1.1641822e-08 -2.1464815e-08 -1.0167205e-08 -3.2934473e-09 -197.8776 0 1092071 -197.8776 -197.8776 -3.9460143e-09 -5.1032861e-10 -1.7921652e-09 -9.5355491e-09 -197.8776 0 Loop time of 17.9688 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.873812481 -197.877599557 -197.877599557 Force two-norm initial, final = 0.724859 3.13131e-11 Force max component initial, final = 0.696051 3.06202e-11 Final line search alpha, max atom move = 1 3.06202e-11 Iterations, force evaluations = 978 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.983 | 14.983 | 14.983 | 0.0 | 83.38 Neigh | 1.7952 | 1.7952 | 1.7952 | 0.0 | 9.99 Comm | 0.39232 | 0.39232 | 0.39232 | 0.0 | 2.18 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0024548 | 0.0024548 | 0.0024548 | 0.0 | 0.01 Other | | 0.7954 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 376 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092071 -197.79373 -197.79373 49.591484 -44.656673 -20.341192 213.77232 -197.79373 0 1092100 -197.79698 -197.79698 6.6987014 12.211396 -23.958786 31.843494 -197.79698 0 1092200 -197.79721 -197.79721 1.0213241 0.3602597 5.2672006 -2.5634881 -197.79721 0 1092300 -197.79724 -197.79724 0.73266846 0.53250504 1.3269393 0.33856108 -197.79724 0 1092400 -197.79724 -197.79724 0.21423819 1.2855659 0.54708215 -1.1899335 -197.79724 0 1092500 -197.79724 -197.79724 -0.04071624 -0.22478217 0.14821384 -0.045580386 -197.79724 0 1092600 -197.79724 -197.79724 -0.00055771858 -0.00076086406 -0.00040204729 -0.00051024441 -197.79724 0 1092700 -197.79724 -197.79724 -0.00062132119 -0.0005540628 -0.00067888918 -0.00063101158 -197.79724 0 1092800 -197.79724 -197.79724 -6.4821771e-09 1.0066615e-07 -8.7622177e-08 -3.2490506e-08 -197.79724 0 1092825 -197.79724 -197.79724 -1.3156061e-06 -1.2979595e-06 -1.349458e-06 -1.2994006e-06 -197.79724 0 Loop time of 13.3763 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 = -197.793730136 -197.79724023 -197.79724023 Force two-norm initial, final = 0.71745 2.02518e-08 Force max component initial, final = 0.686867 4.33731e-09 Final line search alpha, max atom move = 1 4.33731e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.491 | 11.491 | 11.491 | 0.0 | 85.90 Neigh | 0.95109 | 0.95109 | 0.95109 | 0.0 | 7.11 Comm | 0.26361 | 0.26361 | 0.26361 | 0.0 | 1.97 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 0.6689 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092825 -197.80327 -197.80327 -8.5161984 -8.7060579 5.3060572 -22.148594 -197.80327 0 1092900 -197.8033 -197.8033 0.24152684 0.41888145 0.99890271 -0.69320365 -197.8033 0 1093000 -197.8033 -197.8033 0.063711776 -0.090477234 0.055096105 0.22651646 -197.8033 0 1093100 -197.8033 -197.8033 -0.00011869885 0.0038303495 0.0044588489 -0.008645295 -197.8033 0 1093200 -197.8033 -197.8033 3.3700036e-05 -0.00020965714 -0.00021951428 0.00053027153 -197.8033 0 1093300 -197.8033 -197.8033 3.3555986e-06 -1.6821851e-06 1.0576113e-05 1.1728683e-06 -197.8033 0 1093400 -197.8033 -197.8033 -2.9848205e-08 -3.411852e-08 -6.1276938e-09 -4.9298402e-08 -197.8033 0 1093500 -197.8033 -197.8033 6.2994304e-10 -8.5516474e-10 1.9434453e-09 8.0154858e-10 -197.8033 0 1093554 -197.8033 -197.8033 2.136234e-10 -3.999502e-10 -1.0618789e-09 2.1026993e-09 -197.8033 0 Loop time of 12.046 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.803267951 -197.803302096 -197.803302096 Force two-norm initial, final = 0.0792357 7.90572e-12 Force max component initial, final = 0.0711898 6.75844e-12 Final line search alpha, max atom move = 1 6.75844e-12 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 90.77 Neigh | 0.14343 | 0.14343 | 0.14343 | 0.0 | 1.19 Comm | 0.23789 | 0.23789 | 0.23789 | 0.0 | 1.97 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 0.7281 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 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 : 1093554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093554 -197.72497 -197.72497 35.434597 -57.4601 -17.831682 181.59557 -197.72497 0 1093600 -197.72769 -197.72769 -0.39674031 -9.9917204 6.9776544 1.8238451 -197.72769 0 1093700 -197.72783 -197.72783 -3.329339 -3.9119729 -9.0839558 3.0079117 -197.72783 0 1093800 -197.72786 -197.72786 0.0026997773 0.089321341 0.23911716 -0.32033917 -197.72786 0 1093900 -197.72786 -197.72786 0.0017291702 0.05239486 0.030260017 -0.077467367 -197.72786 0 1094000 -197.72786 -197.72786 -0.017613147 0.072122709 -0.043196343 -0.081765806 -197.72786 0 1094100 -197.72786 -197.72786 -0.00090633779 -0.0035819766 0.00024843536 0.0006145279 -197.72786 0 1094200 -197.72786 -197.72786 0.00097079777 0.0010801479 0.001310003 0.0005222424 -197.72786 0 1094255 -197.72786 -197.72786 -0.00073924416 -0.00097613494 -0.0010677484 -0.00017384916 -197.72786 0 Loop time of 12.7417 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.724972299 -197.727857436 -197.727857436 Force two-norm initial, final = 0.627078 4.69835e-06 Force max component initial, final = 0.58365 3.43263e-06 Final line search alpha, max atom move = 1 3.43263e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 82.77 Neigh | 1.3415 | 1.3415 | 1.3415 | 0.0 | 10.53 Comm | 0.24356 | 0.24356 | 0.24356 | 0.0 | 1.91 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 0.6085 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 Neighbor list builds = 248 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094255 -197.65626 -197.65626 23.9437 -65.261828 -21.739948 158.83288 -197.65626 0 1094300 -197.65837 -197.65837 -1.4284281 6.2043161 -3.0515436 -7.4380567 -197.65837 0 1094400 -197.65846 -197.65846 -0.30873552 1.2417314 -2.0881364 -0.079801621 -197.65846 0 1094500 -197.65847 -197.65847 -1.184541 -1.2760834 -3.0835725 0.80603278 -197.65847 0 1094600 -197.65848 -197.65848 0.18363927 0.13978272 0.18312276 0.22801232 -197.65848 0 1094700 -197.65848 -197.65848 0.072029537 0.096187427 0.19731224 -0.077411054 -197.65848 0 1094800 -197.65848 -197.65848 -0.018621401 0.061848632 -0.11003748 -0.0076753533 -197.65848 0 1094900 -197.65848 -197.65848 0.014358471 -0.038907269 0.049818949 0.032163734 -197.65848 0 1095000 -197.65848 -197.65848 0.0011593656 0.0010006767 0.0012029583 0.0012744618 -197.65848 0 1095100 -197.65848 -197.65848 -0.00065759827 -2.4392666e-05 0.00056002854 -0.0025084307 -197.65848 0 1095200 -197.65848 -197.65848 0.00024648462 0.00028097161 0.00032722878 0.00013125348 -197.65848 0 1095300 -197.65848 -197.65848 1.8115891e-06 -3.4642408e-06 -9.1145499e-07 9.8104632e-06 -197.65848 0 1095389 -197.65848 -197.65848 1.3050672e-08 -4.5437889e-08 7.5905637e-08 8.6842665e-09 -197.65848 0 Loop time of 19.3784 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.656255129 -197.658476239 -197.658476239 Force two-norm initial, final = 0.567285 2.9438e-10 Force max component initial, final = 0.510645 2.44082e-10 Final line search alpha, max atom move = 1 2.44082e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.124 | 17.124 | 17.124 | 0.0 | 88.37 Neigh | 0.89755 | 0.89755 | 0.89755 | 0.0 | 4.63 Comm | 0.36521 | 0.36521 | 0.36521 | 0.0 | 1.88 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0026364 | 0.0026364 | 0.0026364 | 0.0 | 0.01 Other | | 0.9883 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095389 -197.59588 -197.59588 8.1957975 -71.663116 -26.354845 122.60535 -197.59588 0 1095400 -197.59712 -197.59712 3.4372701 3.4169781 2.9944208 3.9004114 -197.59712 0 1095500 -197.59741 -197.59741 0.28622222 0.55367507 -0.4577445 0.7627361 -197.59741 0 1095600 -197.59743 -197.59743 -0.23608004 -0.56295439 -0.31962269 0.17433696 -197.59743 0 1095700 -197.59743 -197.59743 -0.02932382 -0.10604294 -0.032876026 0.050947503 -197.59743 0 1095800 -197.59743 -197.59743 0.098893094 -0.0051371079 0.17204165 0.12977474 -197.59743 0 1095900 -197.59743 -197.59743 0.019120738 -0.028828237 0.078241922 0.0079485295 -197.59743 0 1096000 -197.59743 -197.59743 0.00067348485 0.00068071727 0.00042018987 0.0009195474 -197.59743 0 1096072 -197.59743 -197.59743 0.00095439772 0.00043093655 0.0019344389 0.00049781766 -197.59743 0 Loop time of 12.0937 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.595877267 -197.59742901 -197.59742901 Force two-norm initial, final = 0.473906 6.8096e-06 Force max component initial, final = 0.394274 6.22134e-06 Final line search alpha, max atom move = 1 6.22134e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 86.34 Neigh | 0.70671 | 0.70671 | 0.70671 | 0.0 | 5.84 Comm | 0.31087 | 0.31087 | 0.31087 | 0.0 | 2.57 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.021959 | 0.021959 | 0.021959 | 0.0 | 0.18 Other | | 0.6124 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096072 -197.54556 -197.54556 9.4524838 -70.218697 -8.0749226 106.65107 -197.54556 0 1096100 -197.54652 -197.54652 -3.3853178 -3.0069216 -3.0435454 -4.1054862 -197.54652 0 1096200 -197.5466 -197.5466 0.11618239 -0.84266052 -1.4904593 2.681667 -197.5466 0 1096300 -197.5466 -197.5466 0.054193165 -0.2420746 -0.14639441 0.5510485 -197.5466 0 1096400 -197.5466 -197.5466 -0.17465924 -0.097989128 -0.18072301 -0.24526559 -197.5466 0 1096500 -197.5466 -197.5466 0.13151709 0.16148891 0.023083786 0.20997856 -197.5466 0 1096600 -197.5466 -197.5466 -0.011243754 -0.0086897344 0.020227267 -0.045268794 -197.5466 0 1096700 -197.5466 -197.5466 0.0048376822 0.021681479 -0.024887982 0.01771955 -197.5466 0 1096800 -197.5466 -197.5466 -0.0011557305 -0.016446262 -0.015824009 0.02880308 -197.5466 0 1096900 -197.5466 -197.5466 4.0367784e-05 1.9918902e-06 2.4818537e-05 9.4292924e-05 -197.5466 0 1097000 -197.5466 -197.5466 2.752558e-07 6.082216e-08 4.8626325e-07 2.7868198e-07 -197.5466 0 1097090 -197.5466 -197.5466 -9.3474839e-10 3.247589e-10 1.8350952e-10 -3.3125136e-09 -197.5466 0 Loop time of 17.212 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.545558015 -197.546604936 -197.546604936 Force two-norm initial, final = 0.41896 1.37369e-11 Force max component initial, final = 0.343008 1.0652e-11 Final line search alpha, max atom move = 1 1.0652e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 89.15 Neigh | 0.55256 | 0.55256 | 0.55256 | 0.0 | 3.21 Comm | 0.30253 | 0.30253 | 0.30253 | 0.0 | 1.76 Output | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.12 Modify | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 0.01 Other | | 0.9896 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1097090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097090 -197.50715 -197.50715 15.646143 -41.438701 4.395626 83.981504 -197.50715 0 1097100 -197.50769 -197.50769 -3.9453566 -5.0010573 -4.1912566 -2.643756 -197.50769 0 1097200 -197.50784 -197.50784 1.9158935 2.2891431 2.6800029 0.77853454 -197.50784 0 1097300 -197.50785 -197.50785 0.24447083 0.17588814 0.15895644 0.39856792 -197.50785 0 1097400 -197.50785 -197.50785 0.43938577 0.32217037 0.48901195 0.50697499 -197.50785 0 1097500 -197.50785 -197.50785 -0.010831867 -0.016966163 -0.024505341 0.0089759025 -197.50785 0 1097600 -197.50785 -197.50785 -0.00027900998 -0.0030527193 0.0035506611 -0.0013349718 -197.50785 0 1097700 -197.50785 -197.50785 0.00094610823 0.0039570973 -0.002552455 0.0014336824 -197.50785 0 1097800 -197.50785 -197.50785 -1.1308401e-07 -1.2037133e-05 2.5156189e-05 -1.3458308e-05 -197.50785 0 1097812 -197.50785 -197.50785 -0.0017698926 -0.0017813489 -0.0017741452 -0.0017541836 -197.50785 0 Loop time of 12.6481 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.507152966 -197.50784834 -197.50784834 Force two-norm initial, final = 0.307636 9.87074e-06 Force max component initial, final = 0.270126 5.73149e-06 Final line search alpha, max atom move = 1 5.73149e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 87.03 Neigh | 0.69623 | 0.69623 | 0.69623 | 0.0 | 5.50 Comm | 0.23022 | 0.23022 | 0.23022 | 0.0 | 1.82 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.01 Other | | 0.712 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097812 -197.48138 -197.48138 6.5328938 -24.062904 -12.407658 56.069243 -197.48138 0 1097900 -197.48167 -197.48167 0.24151584 0.26101152 0.25361447 0.20992154 -197.48167 0 1098000 -197.48167 -197.48167 -0.22040706 -0.2141934 -0.19863775 -0.24839002 -197.48167 0 1098100 -197.48167 -197.48167 -0.096899745 -0.041422119 -0.040490359 -0.20878676 -197.48167 0 1098200 -197.48167 -197.48167 0.0091679252 0.032186147 0.014812306 -0.019494677 -197.48167 0 1098300 -197.48167 -197.48167 0.012208629 0.014219057 0.015059593 0.0073472373 -197.48167 0 1098400 -197.48167 -197.48167 0.0010700865 0.00056346571 0.0011132924 0.0015335015 -197.48167 0 1098500 -197.48167 -197.48167 3.6613569e-05 0.0003834548 -0.00031453809 4.0923999e-05 -197.48167 0 1098600 -197.48167 -197.48167 -3.1075364e-08 1.2423642e-07 -1.2687995e-07 -9.0582568e-08 -197.48167 0 1098658 -197.48167 -197.48167 -4.3297657e-10 3.6674292e-09 -5.2322397e-09 2.6588075e-10 -197.48167 0 Loop time of 14.1134 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.481380852 -197.481673027 -197.481673027 Force two-norm initial, final = 0.204325 2.45318e-11 Force max component initial, final = 0.18038 1.68338e-11 Final line search alpha, max atom move = 1 1.68338e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.694 | 12.694 | 12.694 | 0.0 | 89.94 Neigh | 0.24139 | 0.24139 | 0.24139 | 0.0 | 1.71 Comm | 0.31876 | 0.31876 | 0.31876 | 0.0 | 2.26 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.042644 | 0.042644 | 0.042644 | 0.0 | 0.30 Other | | 0.8162 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 52 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 : 1098658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098658 -197.46798 -197.46798 15.680863 -10.53651 8.1906173 49.38848 -197.46798 0 1098700 -197.4681 -197.4681 -0.046698216 0.72110687 0.38158589 -1.2427874 -197.4681 0 1098800 -197.46811 -197.46811 -1.1298764 -1.6399112 -0.76622116 -0.98349688 -197.46811 0 1098900 -197.46812 -197.46812 0.49891232 0.38305507 0.36329721 0.75038466 -197.46812 0 1099000 -197.46812 -197.46812 0.045887071 -0.022682517 -0.23171843 0.39206216 -197.46812 0 1099100 -197.46812 -197.46812 0.0062680185 0.012200885 0.012865023 -0.0062618529 -197.46812 0 1099200 -197.46812 -197.46812 3.5993565e-05 1.884239e-05 5.2560139e-05 3.6578167e-05 -197.46812 0 1099300 -197.46812 -197.46812 1.809287e-07 -1.3013847e-06 1.774961e-06 6.9209801e-08 -197.46812 0 1099400 -197.46812 -197.46812 -1.0053789e-07 3.4539785e-07 3.4948475e-07 -9.9649628e-07 -197.46812 0 1099500 -197.46812 -197.46812 9.0095358e-10 -4.0268349e-09 9.5552897e-09 -2.825594e-09 -197.46812 0 1099600 -197.46812 -197.46812 9.5922148e-10 -3.2561269e-09 3.4141856e-09 2.7196057e-09 -197.46812 0 1099663 -197.46812 -197.46812 -3.7944047e-09 3.6692476e-09 -3.30026e-09 -1.1752202e-08 -197.46812 0 Loop time of 16.6478 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.4679807 -197.468116808 -197.468116808 Force two-norm initial, final = 0.166358 4.31988e-11 Force max component initial, final = 0.158898 3.78105e-11 Final line search alpha, max atom move = 1 3.78105e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.275 | 15.275 | 15.275 | 0.0 | 91.75 Neigh | 0.21088 | 0.21088 | 0.21088 | 0.0 | 1.27 Comm | 0.27339 | 0.27339 | 0.27339 | 0.0 | 1.64 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.01 Other | | 0.8858 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1099663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099663 -197.46806 -197.46806 0.022906622 -1.5770629 1.516464 0.12931877 -197.46806 0 1099700 -197.46806 -197.46806 -0.20697154 -1.4400147 -0.43685342 1.2559535 -197.46806 0 1099800 -197.46807 -197.46807 -1.0722368 -1.1345638 -0.88127589 -1.2008708 -197.46807 0 1099900 -197.46807 -197.46807 0.21683416 0.16472508 0.1845769 0.3012005 -197.46807 0 1100000 -197.46807 -197.46807 -0.089992009 -0.1093767 -0.099453921 -0.061145409 -197.46807 0 1100100 -197.46807 -197.46807 -0.0033583444 0.004951585 0.0026824041 -0.017709023 -197.46807 0 1100161 -197.46807 -197.46807 -0.00027393038 0.00043000903 0.00020344027 -0.0014552404 -197.46807 0 Loop time of 8.2511 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 = -197.468058719 -197.468068463 -197.468068463 Force two-norm initial, final = 0.00848907 4.96674e-06 Force max component initial, final = 0.00507446 4.68248e-06 Final line search alpha, max atom move = 1 4.68248e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6243 | 7.6243 | 7.6243 | 0.0 | 92.40 Neigh | 0.13432 | 0.13432 | 0.13432 | 0.0 | 1.63 Comm | 0.1363 | 0.1363 | 0.1363 | 0.0 | 1.65 Output | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.25 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.01 Other | | 0.3344 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1100161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100161 -197.48142 -197.48142 -3.4906867 14.349824 -6.1507901 -18.671094 -197.48142 0 1100200 -197.4815 -197.4815 0.17048282 -0.38167217 0.38800004 0.5051206 -197.4815 0 1100300 -197.48151 -197.48151 -0.23535877 0.066510974 -0.38213214 -0.39045514 -197.48151 0 1100400 -197.48152 -197.48152 0.74559436 0.27441714 0.64247974 1.3198862 -197.48152 0 1100500 -197.48152 -197.48152 -0.7044903 -0.67688523 -0.76699934 -0.66958633 -197.48152 0 1100600 -197.48152 -197.48152 0.39927845 0.10132629 0.5895769 0.50693217 -197.48152 0 1100700 -197.48152 -197.48152 0.00094297983 0.00073693528 0.0015249421 0.00056706209 -197.48152 0 1100800 -197.48152 -197.48152 1.0788921e-06 -6.8387849e-06 1.4371592e-05 -4.2961306e-06 -197.48152 0 1100877 -197.48152 -197.48152 2.3309896e-09 6.8558718e-07 -2.3670056e-07 -4.4189365e-07 -197.48152 0 Loop time of 12.0169 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.481420035 -197.481517904 -197.481517904 Force two-norm initial, final = 0.081105 4.55085e-09 Force max component initial, final = 0.0600786 2.20576e-09 Final line search alpha, max atom move = 0.5 1.10288e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 90.01 Neigh | 0.22426 | 0.22426 | 0.22426 | 0.0 | 1.87 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 1.69 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.01 Other | | 0.7716 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 1100877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100877 -197.50711 -197.50711 -9.1611031 30.250783 12.026376 -69.760469 -197.50711 0 1100900 -197.50739 -197.50739 -1.5122987 -5.2689796 2.1214055 -1.3893221 -197.50739 0 1101000 -197.50745 -197.50745 1.0475426 -1.5614353 0.95020924 3.753854 -197.50745 0 1101100 -197.50746 -197.50746 -0.18133677 -0.23246477 -0.29688269 -0.014662862 -197.50746 0 1101200 -197.50746 -197.50746 -0.072587777 -0.11615998 -0.13605645 0.034453099 -197.50746 0 1101300 -197.50746 -197.50746 -0.012967099 -0.016252147 -0.051578608 0.028929459 -197.50746 0 1101400 -197.50746 -197.50746 -0.016487563 0.019779488 -0.020043374 -0.049198805 -197.50746 0 1101500 -197.50746 -197.50746 -0.0026738917 -0.006881245 0.0088515007 -0.009991931 -197.50746 0 1101600 -197.50746 -197.50746 0.0054251526 0.0078067981 0.0080896909 0.00037896865 -197.50746 0 1101700 -197.50746 -197.50746 1.7769918e-08 3.9894667e-07 -1.8562599e-08 -3.2707432e-07 -197.50746 0 1101800 -197.50746 -197.50746 3.876308e-08 -2.4196084e-08 1.1280779e-07 2.7677536e-08 -197.50746 0 1101900 -197.50746 -197.50746 5.8028238e-10 -2.5694306e-09 2.9338387e-09 1.376439e-09 -197.50746 0 1101909 -197.50746 -197.50746 -9.0927868e-11 2.3653454e-10 -7.5745655e-10 2.481384e-10 -197.50746 0 Loop time of 17.4823 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.507114205 -197.507463344 -197.507463344 Force two-norm initial, final = 0.250842 4.03457e-12 Force max component initial, final = 0.224454 2.43688e-12 Final line search alpha, max atom move = 1 2.43688e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.594 | 15.594 | 15.594 | 0.0 | 89.20 Neigh | 0.5855 | 0.5855 | 0.5855 | 0.0 | 3.35 Comm | 0.38949 | 0.38949 | 0.38949 | 0.0 | 2.23 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.01 Other | | 0.9107 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 120 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 : 1101909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101909 -197.54485 -197.54485 -20.61434 39.75298 1.3746546 -102.97066 -197.54485 0 1102000 -197.54559 -197.54559 6.7560796 13.2918 1.5780259 5.398413 -197.54559 0 1102100 -197.5456 -197.5456 -0.85201923 -1.5233712 -0.88399088 -0.14869559 -197.5456 0 1102200 -197.54561 -197.54561 -0.21426049 -0.47704789 -0.15336593 -0.012367659 -197.54561 0 1102300 -197.54561 -197.54561 0.1280917 0.057100734 0.26017705 0.066997326 -197.54561 0 1102400 -197.54561 -197.54561 0.096787168 0.11030426 0.058109616 0.12194762 -197.54561 0 1102500 -197.54561 -197.54561 -0.031965168 -0.047257113 -0.062028363 0.013389974 -197.54561 0 1102600 -197.54561 -197.54561 -0.067732807 -0.14096472 -0.1247582 0.062524497 -197.54561 0 1102700 -197.54561 -197.54561 0.00022497785 0.027534194 -0.07311158 0.04625232 -197.54561 0 1102800 -197.54561 -197.54561 0.001368264 0.0084030306 -0.0031548187 -0.0011434198 -197.54561 0 1102900 -197.54561 -197.54561 -0.036755048 -0.041659655 -0.029960661 -0.038644827 -197.54561 0 1103000 -197.54561 -197.54561 1.7246963e-06 -4.221179e-05 9.5539316e-05 -4.8153437e-05 -197.54561 0 1103100 -197.54561 -197.54561 -4.0322608e-08 -4.874562e-08 -6.4802094e-09 -6.5741996e-08 -197.54561 0 1103195 -197.54561 -197.54561 8.1935949e-09 1.5873863e-08 9.7618317e-10 7.7307386e-09 -197.54561 0 Loop time of 21.5684 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.54484674 -197.545605831 -197.545605831 Force two-norm initial, final = 0.360267 5.99949e-11 Force max component initial, final = 0.331267 5.10502e-11 Final line search alpha, max atom move = 1 5.10502e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 90.36 Neigh | 0.45074 | 0.45074 | 0.45074 | 0.0 | 2.09 Comm | 0.42482 | 0.42482 | 0.42482 | 0.0 | 1.97 Output | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.10 Modify | 0.0030212 | 0.0030212 | 0.0030212 | 0.0 | 0.01 Other | | 1.179 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 1103195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103195 -197.59402 -197.59402 -22.620605 49.279735 4.3449844 -121.48653 -197.59402 0 1103200 -197.59477 -197.59477 -20.388331 22.639999 -46.278483 -37.526508 -197.59477 0 1103300 -197.59519 -197.59519 5.2791716 4.787852 2.2104473 8.8392155 -197.59519 0 1103400 -197.59521 -197.59521 -0.4122491 -0.5312114 -0.56844647 -0.13708943 -197.59521 0 1103500 -197.59521 -197.59521 0.30586821 0.2732358 0.080134456 0.56423437 -197.59521 0 1103600 -197.59521 -197.59521 -0.08687195 -0.068452017 -0.040424351 -0.15173948 -197.59521 0 1103700 -197.59521 -197.59521 -0.016625031 -0.034534665 -0.013256784 -0.0020836434 -197.59521 0 1103800 -197.59521 -197.59521 -0.056907766 -0.04655103 -0.07860706 -0.045565208 -197.59521 0 1103900 -197.59521 -197.59521 -0.0031007125 0.00034861632 -0.0083977298 -0.0012530238 -197.59521 0 1103925 -197.59521 -197.59521 0.001806734 0.010471963 -0.0058951051 0.00084334384 -197.59521 0 Loop time of 12.9243 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.59402139 -197.59521174 -197.59521174 Force two-norm initial, final = 0.42891 4.30268e-05 Force max component initial, final = 0.390754 3.36697e-05 Final line search alpha, max atom move = 1 3.36697e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 84.70 Neigh | 1.0002 | 1.0002 | 1.0002 | 0.0 | 7.74 Comm | 0.33827 | 0.33827 | 0.33827 | 0.0 | 2.62 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 0.6366 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103925 -197.65314 -197.65314 -14.65729 62.805247 29.523848 -136.30097 -197.65314 0 1104000 -197.65464 -197.65464 1.6108519 -4.8143363 5.821339 3.8255528 -197.65464 0 1104100 -197.65471 -197.65471 -0.51216296 -0.58654188 1.6887924 -2.6387394 -197.65471 0 1104200 -197.65472 -197.65472 -0.33872789 -0.49953204 -0.46059495 -0.056056681 -197.65472 0 1104300 -197.65473 -197.65473 0.012756692 0.18630646 -0.27323589 0.1251995 -197.65473 0 1104400 -197.65473 -197.65473 -0.29273453 -0.50635154 -0.22896812 -0.14288393 -197.65473 0 1104500 -197.65473 -197.65473 -0.0031587378 -0.0061821383 -0.003129135 -0.00016494012 -197.65473 0 1104540 -197.65473 -197.65473 -0.010840298 -0.0024202368 -0.0033641651 -0.026736491 -197.65473 0 Loop time of 11.0951 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.653136138 -197.654725698 -197.654725698 Force two-norm initial, final = 0.500117 8.72466e-05 Force max component initial, final = 0.438305 8.59921e-05 Final line search alpha, max atom move = 1 8.59921e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2728 | 9.2728 | 9.2728 | 0.0 | 83.58 Neigh | 0.94606 | 0.94606 | 0.94606 | 0.0 | 8.53 Comm | 0.24401 | 0.24401 | 0.24401 | 0.0 | 2.20 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 Other | | 0.6306 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104540 -197.72033 -197.72033 -20.804555 67.84908 25.444286 -155.70703 -197.72033 0 1104600 -197.72238 -197.72238 -6.8158738 -15.623534 -6.2372542 1.4131667 -197.72238 0 1104700 -197.72247 -197.72247 -3.8807582 -3.9303669 -4.7415719 -2.9703359 -197.72247 0 1104800 -197.72249 -197.72249 -0.41297258 -0.42703141 -0.30016373 -0.5117226 -197.72249 0 1104900 -197.7225 -197.7225 0.029413707 0.20314042 0.020190053 -0.13508936 -197.7225 0 1105000 -197.7225 -197.7225 0.054600776 0.05080672 0.13320468 -0.020209071 -197.7225 0 1105100 -197.7225 -197.7225 -0.011536236 0.029303663 -0.027059522 -0.036852849 -197.7225 0 1105200 -197.7225 -197.7225 -0.057205024 -0.094996513 -0.037045696 -0.039572862 -197.7225 0 1105300 -197.7225 -197.7225 -0.00041692222 -0.0055995836 -0.0068585525 0.011207369 -197.7225 0 1105400 -197.7225 -197.7225 8.2949666e-06 0.00019595793 -5.7749182e-05 -0.00011332385 -197.7225 0 1105500 -197.7225 -197.7225 1.339299e-06 3.0149717e-06 2.7340245e-07 7.2952284e-07 -197.7225 0 1105535 -197.7225 -197.7225 1.1653469e-07 -1.3177706e-07 5.7791018e-07 -9.6529043e-08 -197.7225 0 Loop time of 17.8527 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.720333142 -197.722496737 -197.722496737 Force two-norm initial, final = 0.56188 3.10606e-09 Force max component initial, final = 0.500626 1.85773e-09 Final line search alpha, max atom move = 1 1.85773e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.083 | 15.083 | 15.083 | 0.0 | 84.48 Neigh | 1.4455 | 1.4455 | 1.4455 | 0.0 | 8.10 Comm | 0.45275 | 0.45275 | 0.45275 | 0.0 | 2.54 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.13 Other | | 0.8488 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 308 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105535 -197.79415 -197.79415 -32.205373 66.882336 13.285556 -176.78401 -197.79415 0 1105600 -197.79679 -197.79679 21.063097 23.573731 20.256054 19.359507 -197.79679 0 1105700 -197.79698 -197.79698 -5.160722 -7.9977865 -7.7921848 0.3078053 -197.79698 0 1105800 -197.79703 -197.79703 1.2240398 -0.67261231 -1.8259995 6.1707312 -197.79703 0 1105900 -197.79705 -197.79705 -2.0014803 -1.8913068 -3.9421681 -0.17096593 -197.79705 0 1106000 -197.79706 -197.79706 -0.27940942 -0.11575091 0.2467255 -0.96920286 -197.79706 0 1106100 -197.79706 -197.79706 -0.029259225 -0.084952386 -0.16850695 0.16568166 -197.79706 0 1106200 -197.79706 -197.79706 0.1877753 0.25443782 0.28069674 0.028191324 -197.79706 0 1106300 -197.79706 -197.79706 0.048104409 0.059433299 0.021144057 0.06373587 -197.79706 0 1106400 -197.79706 -197.79706 0.0047549323 0.010297768 0.017030074 -0.013063045 -197.79706 0 1106500 -197.79706 -197.79706 0.013431572 -0.056466556 0.037473925 0.059287346 -197.79706 0 1106600 -197.79706 -197.79706 0.025837676 0.091384139 0.26873952 -0.28261064 -197.79706 0 1106700 -197.79706 -197.79706 0.0031578128 0.015268043 0.012698648 -0.018493253 -197.79706 0 1106800 -197.79706 -197.79706 9.4482609e-06 -0.00023367906 0.00011343371 0.00014859013 -197.79706 0 1106900 -197.79706 -197.79706 1.776824e-05 1.9229861e-05 2.3773018e-05 1.0301842e-05 -197.79706 0 1107000 -197.79706 -197.79706 -1.1469091e-08 -1.3330064e-08 -9.0452757e-09 -1.2031934e-08 -197.79706 0 1107100 -197.79706 -197.79706 -4.2611363e-10 -6.063475e-10 1.6689053e-09 -2.3408987e-09 -197.79706 0 1107123 -197.79706 -197.79706 -5.4183985e-09 4.3169521e-09 9.5458675e-10 -2.1526734e-08 -197.79706 0 Loop time of 28.3981 on 1 procs for 1588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.794153765 -197.797057465 -197.797057465 Force two-norm initial, final = 0.619917 7.0842e-11 Force max component initial, final = 0.568264 6.92104e-11 Final line search alpha, max atom move = 1 6.92104e-11 Iterations, force evaluations = 1588 3176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.868 | 23.868 | 23.868 | 0.0 | 84.05 Neigh | 2.2845 | 2.2845 | 2.2845 | 0.0 | 8.04 Comm | 0.66062 | 0.66062 | 0.66062 | 0.0 | 2.33 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.08 Other | | 1.561 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23425 ave 23425 max 23425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23425 Ave neighs/atom = 201.94 Neighbor list builds = 474 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107123 -197.8735 -197.8735 -49.309904 54.173807 12.327983 -214.4315 -197.8735 0 1107200 -197.87689 -197.87689 -1.745356 -1.6355772 -1.1286522 -2.4718387 -197.87689 0 1107300 -197.87703 -197.87703 2.1908358 5.1339375 4.2465073 -2.8079376 -197.87703 0 1107400 -197.87704 -197.87704 0.024581026 -0.031275994 0.18476364 -0.079744568 -197.87704 0 1107500 -197.87704 -197.87704 -0.21890255 -0.27166323 -0.29934177 -0.08570266 -197.87704 0 1107600 -197.87704 -197.87704 -0.043712035 -0.019522797 -0.048081782 -0.063531528 -197.87704 0 1107700 -197.87704 -197.87704 -0.022659631 -0.025493794 -0.012305225 -0.030179875 -197.87704 0 1107800 -197.87704 -197.87704 -0.029648048 -0.037595683 -0.030887278 -0.020461183 -197.87704 0 1107900 -197.87704 -197.87704 -0.0018330117 -0.0014373792 3.2161566e-05 -0.0040938175 -197.87704 0 Loop time of 13.7087 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.873500294 -197.87703894 -197.87703894 Force two-norm initial, final = 0.722682 1.92158e-05 Force max component initial, final = 0.689063 1.31579e-05 Final line search alpha, max atom move = 1 1.31579e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.807 | 11.807 | 11.807 | 0.0 | 86.13 Neigh | 1.0051 | 1.0051 | 1.0051 | 0.0 | 7.33 Comm | 0.40579 | 0.40579 | 0.40579 | 0.0 | 2.96 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.01 Other | | 0.4883 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107900 -197.95607 -197.95607 -38.387206 48.002371 33.502703 -196.66669 -197.95607 0 1108000 -197.95956 -197.95956 2.1927013 6.7361059 2.1057652 -2.2637672 -197.95956 0 1108100 -197.95967 -197.95967 1.5794472 -2.3259808 0.62179481 6.4425277 -197.95967 0 1108200 -197.95968 -197.95968 1.3842328 1.1394937 0.18272752 2.8304772 -197.95968 0 1108300 -197.95969 -197.95969 -0.39518419 -1.0244894 -0.21692272 0.055859601 -197.95969 0 1108400 -197.95969 -197.95969 0.1435736 0.23995061 -0.092286586 0.28305678 -197.95969 0 1108500 -197.95969 -197.95969 -0.1945065 -0.29729655 -0.26261104 -0.023611902 -197.95969 0 1108600 -197.95969 -197.95969 0.11059713 0.026026846 0.16050434 0.14526021 -197.95969 0 1108700 -197.95969 -197.95969 -0.019476684 -0.024445813 -0.0093259846 -0.024658254 -197.95969 0 1108800 -197.95969 -197.95969 -0.0062766558 -0.0035872447 -0.0081202607 -0.0071224619 -197.95969 0 1108900 -197.95969 -197.95969 -0.0032567548 -0.0035834763 -0.0038420778 -0.0023447103 -197.95969 0 1109000 -197.95969 -197.95969 0.0010529277 -0.00015880738 0.0012054374 0.0021121532 -197.95969 0 1109100 -197.95969 -197.95969 0.0018250665 0.0015098044 0.0017288523 0.0022365428 -197.95969 0 1109200 -197.95969 -197.95969 1.4032752e-06 3.285523e-06 8.1058057e-06 -7.1815032e-06 -197.95969 0 1109300 -197.95969 -197.95969 2.0317616e-07 1.311412e-06 -7.9678365e-06 7.265953e-06 -197.95969 0 1109337 -197.95969 -197.95969 5.9063291e-09 2.6892901e-09 8.9504532e-09 6.0792439e-09 -197.95969 0 Loop time of 25.1384 on 1 procs for 1437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.956067749 -197.959691987 -197.959691987 Force two-norm initial, final = 0.670738 3.91721e-10 Force max component initial, final = 0.631723 1.11152e-10 Final line search alpha, max atom move = 0.5 5.55762e-11 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 87.36 Neigh | 1.4345 | 1.4345 | 1.4345 | 0.0 | 5.71 Comm | 0.69085 | 0.69085 | 0.69085 | 0.0 | 2.75 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.043907 | 0.043907 | 0.043907 | 0.0 | 0.17 Other | | 1.007 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 303 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109337 -198.03771 -198.03771 -40.896424 27.328086 35.026179 -185.04354 -198.03771 0 1109400 -198.0405 -198.0405 -8.0026166 -2.5858486 -2.9507655 -18.471236 -198.0405 0 1109500 -198.04073 -198.04073 -3.2974262 -6.2717091 -6.8283788 3.2078093 -198.04073 0 1109600 -198.04078 -198.04078 -4.1907928 -6.4300303 -6.63024 0.48789196 -198.04078 0 1109700 -198.04083 -198.04083 -0.26914961 -0.31778824 -0.25354334 -0.23611726 -198.04083 0 1109800 -198.04084 -198.04084 1.0316791 2.0026125 0.85456421 0.2378606 -198.04084 0 1109900 -198.04084 -198.04084 -0.12472907 -0.15908845 -0.013825159 -0.20127361 -198.04084 0 1110000 -198.04084 -198.04084 0.14817108 0.16982728 0.29483651 -0.020150534 -198.04084 0 1110100 -198.04084 -198.04084 0.049251215 0.052823087 0.045240581 0.049689976 -198.04084 0 1110200 -198.04084 -198.04084 2.6256767e-05 -0.0020791021 0.001769217 0.00038865542 -198.04084 0 1110213 -198.04084 -198.04084 -0.00030364163 -0.00023460824 -0.00083203119 0.00015571453 -198.04084 0 Loop time of 17.4 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.037707184 -198.040840884 -198.040840884 Force two-norm initial, final = 0.623129 2.87992e-06 Force max component initial, final = 0.594162 2.67066e-06 Final line search alpha, max atom move = 1 2.67066e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 76.45 Neigh | 2.7075 | 2.7075 | 2.7075 | 0.0 | 15.56 Comm | 0.41259 | 0.41259 | 0.41259 | 0.0 | 2.37 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.24 Other | | 0.9355 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 576 Dangerous builds = 501 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110213 -198.11312 -198.11312 -35.181881 17.489433 44.490663 -167.52574 -198.11312 0 1110300 -198.11571 -198.11571 -5.5278746 -5.8828264 -4.1428869 -6.5579106 -198.11571 0 1110400 -198.11577 -198.11577 1.2074312 2.9012651 2.4142623 -1.6932338 -198.11577 0 1110500 -198.11577 -198.11577 0.26091092 0.29232965 -0.0093634029 0.49976652 -198.11577 0 1110600 -198.11577 -198.11577 -0.064380636 -0.002174095 -0.13037743 -0.060590384 -198.11577 0 1110700 -198.11577 -198.11577 -0.16094407 -0.22852942 -0.13895379 -0.11534901 -198.11577 0 1110800 -198.11577 -198.11577 -0.0845201 -0.059740538 -0.075725929 -0.11809383 -198.11577 0 1110900 -198.11577 -198.11577 -0.05856143 -0.032935632 -0.040698955 -0.1020497 -198.11577 0 1111000 -198.11577 -198.11577 0.0034828191 0.0020416798 0.00057202106 0.0078347564 -198.11577 0 1111071 -198.11577 -198.11577 8.8577517e-05 6.7128716e-05 0.00036803656 -0.00016943273 -198.11577 0 Loop time of 15.157 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113124028 -198.115772309 -198.115772309 Force two-norm initial, final = 0.570252 1.78459e-06 Force max component initial, final = 0.537757 1.18097e-06 Final line search alpha, max atom move = 1 1.18097e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.984 | 12.984 | 12.984 | 0.0 | 85.67 Neigh | 0.93784 | 0.93784 | 0.93784 | 0.0 | 6.19 Comm | 0.31342 | 0.31342 | 0.31342 | 0.0 | 2.07 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.01 Other | | 0.9192 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 211 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111071 -198.17865 -198.17865 -24.961316 3.8188403 57.717365 -136.42015 -198.17865 0 1111100 -198.1801 -198.1801 -10.557067 -15.609201 -18.371176 2.309177 -198.1801 0 1111200 -198.18045 -198.18045 4.6558616 1.5971834 3.1894415 9.18096 -198.18045 0 1111300 -198.1805 -198.1805 -4.1972272 -3.2621036 -2.3491834 -6.9803945 -198.1805 0 1111400 -198.18053 -198.18053 0.32041045 0.075818908 0.063586422 0.82182601 -198.18053 0 1111500 -198.18053 -198.18053 -0.038828819 -0.046039536 -0.082713084 0.012266163 -198.18053 0 1111600 -198.18053 -198.18053 0.048160824 -0.15006581 -0.061636542 0.35618482 -198.18053 0 1111700 -198.18053 -198.18053 -0.026184782 -0.013252361 0.0044566152 -0.0697586 -198.18053 0 1111800 -198.18053 -198.18053 -0.17762375 -0.26955486 0.051794649 -0.31511103 -198.18053 0 1111900 -198.18053 -198.18053 -0.0011645017 -0.0005797521 -0.0029061367 -7.616277e-06 -198.18053 0 1112000 -198.18053 -198.18053 -0.004321913 -0.0048338271 -0.0064716074 -0.0016603046 -198.18053 0 1112100 -198.18053 -198.18053 -5.885547e-06 1.4717012e-05 -4.187524e-05 9.5015872e-06 -198.18053 0 1112162 -198.18053 -198.18053 -5.1014116e-08 -1.386411e-07 -2.4200613e-07 2.2760488e-07 -198.18053 0 Loop time of 20.3911 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.178651658 -198.180531905 -198.180531905 Force two-norm initial, final = 0.484889 2.20535e-08 Force max component initial, final = 0.437786 5.57437e-09 Final line search alpha, max atom move = 0.5 2.78718e-09 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.417 | 16.417 | 16.417 | 0.0 | 80.51 Neigh | 2.3103 | 2.3103 | 2.3103 | 0.0 | 11.33 Comm | 0.46172 | 0.46172 | 0.46172 | 0.0 | 2.26 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.01 Other | | 1.2 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23245 ave 23245 max 23245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23245 Ave neighs/atom = 200.388 Neighbor list builds = 486 Dangerous builds = 424 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112162 -198.22976 -198.22976 -21.789807 -14.687248 58.85226 -109.53443 -198.22976 0 1112200 -198.23082 -198.23082 -1.1752512 -1.957214 -6.7378021 5.1692626 -198.23082 0 1112300 -198.23096 -198.23096 1.4167341 3.3968747 2.1357288 -1.2824012 -198.23096 0 1112400 -198.23096 -198.23096 -0.3181353 -0.28338689 -0.4257802 -0.24523882 -198.23096 0 1112500 -198.23096 -198.23096 0.034112195 -0.24697245 0.30871676 0.040592286 -198.23096 0 1112600 -198.23096 -198.23096 -0.0066767302 -0.0053477465 0.016640914 -0.031323358 -198.23096 0 1112700 -198.23096 -198.23096 -0.0010534928 0.0058641122 -0.00040634696 -0.0086182436 -198.23096 0 1112800 -198.23096 -198.23096 -0.0014678076 -0.00010093755 -0.0046639423 0.00036145715 -198.23096 0 1112900 -198.23096 -198.23096 2.8975784e-05 -0.00012921101 0.00027620893 -6.0070571e-05 -198.23096 0 1112934 -198.23096 -198.23096 -4.6396922e-07 -4.6636795e-07 -4.7320462e-07 -4.523351e-07 -198.23096 0 Loop time of 13.4486 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.229757398 -198.230963395 -198.230963395 Force two-norm initial, final = 0.408582 3.15967e-09 Force max component initial, final = 0.351448 1.51775e-09 Final line search alpha, max atom move = 0.5 7.58874e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.796 | 11.796 | 11.796 | 0.0 | 87.71 Neigh | 0.71941 | 0.71941 | 0.71941 | 0.0 | 5.35 Comm | 0.30187 | 0.30187 | 0.30187 | 0.0 | 2.24 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.6298 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23293 ave 23293 max 23293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23293 Ave neighs/atom = 200.802 Neighbor list builds = 154 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112934 -198.26418 -198.26418 -14.610716 -36.587825 65.951686 -73.196009 -198.26418 0 1113000 -198.26472 -198.26472 -0.91974657 1.7760611 -2.8136072 -1.7216937 -198.26472 0 1113100 -198.26476 -198.26476 -0.19294591 -0.060391814 -0.12664592 -0.39180001 -198.26476 0 1113200 -198.26476 -198.26476 -0.058655396 -0.091012732 -0.059869244 -0.025084214 -198.26476 0 1113300 -198.26476 -198.26476 -0.050439573 -0.041026492 -0.046981233 -0.063310995 -198.26476 0 1113400 -198.26476 -198.26476 -1.8195597e-05 -0.025391137 -0.0003439703 0.02568052 -198.26476 0 1113461 -198.26476 -198.26476 -4.8643109e-05 -8.5729875e-05 -6.405049e-05 3.8510375e-06 -198.26476 0 Loop time of 9.33244 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.264176551 -198.264756912 -198.264756912 Force two-norm initial, final = 0.340923 3.94426e-07 Force max component initial, final = 0.234821 2.75047e-07 Final line search alpha, max atom move = 1 2.75047e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9813 | 7.9813 | 7.9813 | 0.0 | 85.52 Neigh | 0.73119 | 0.73119 | 0.73119 | 0.0 | 7.83 Comm | 0.18187 | 0.18187 | 0.18187 | 0.0 | 1.95 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.4367 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23297 ave 23297 max 23297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23297 Ave neighs/atom = 200.836 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 : 1113461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113461 -198.28127 -198.28127 -7.1973518 -56.368854 71.049809 -36.27301 -198.28127 0 1113500 -198.28146 -198.28146 -0.070314793 -0.38501836 -0.73314103 0.90721501 -198.28146 0 1113600 -198.28147 -198.28147 0.0043380969 0.22335577 -0.15476665 -0.055574825 -198.28147 0 1113700 -198.28147 -198.28147 -0.059323516 0.14714201 -0.26341353 -0.061699034 -198.28147 0 1113800 -198.28147 -198.28147 0.29159394 0.57367136 0.16252355 0.1385869 -198.28147 0 1113900 -198.28148 -198.28148 0.0046155492 0.0076072251 0.002863178 0.0033762445 -198.28148 0 1114000 -198.28148 -198.28148 0.00011309463 0.0016840504 -0.00070480251 -0.00063996402 -198.28148 0 1114100 -198.28148 -198.28148 4.927452e-06 1.2277306e-05 8.4726756e-06 -5.9676257e-06 -198.28148 0 1114167 -198.28148 -198.28148 9.4145546e-09 -1.5714069e-07 -3.4967195e-08 2.2035155e-07 -198.28148 0 Loop time of 11.7011 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.281274098 -198.281475386 -198.281475386 Force two-norm initial, final = 0.314405 1.91844e-09 Force max component initial, final = 0.227915 7.06897e-10 Final line search alpha, max atom move = 0.5 3.53448e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 91.03 Neigh | 0.1316 | 0.1316 | 0.1316 | 0.0 | 1.12 Comm | 0.26518 | 0.26518 | 0.26518 | 0.0 | 2.27 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.19 Other | | 0.6304 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23105 ave 23105 max 23105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23105 Ave neighs/atom = 199.181 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 : 1114167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114167 -198.28239 -198.28239 -0.26352494 -71.84829 73.433644 -2.3759285 -198.28239 0 1114200 -198.28247 -198.28247 0.70009914 2.0312487 0.36291476 -0.293866 -198.28247 0 1114300 -198.28247 -198.28247 0.095499468 0.10888466 0.012752991 0.16486076 -198.28247 0 1114400 -198.28247 -198.28247 -0.00015051556 -0.0013625381 -0.015539444 0.016450435 -198.28247 0 1114500 -198.28247 -198.28247 -0.0043165881 -0.00838495 -0.0072384694 0.0026736551 -198.28247 0 1114600 -198.28247 -198.28247 1.145969e-05 -0.00035756318 0.0003588066 3.3135653e-05 -198.28247 0 1114609 -198.28247 -198.28247 6.317937e-07 9.3233389e-07 1.2877139e-06 -3.2466673e-07 -198.28247 0 Loop time of 7.28318 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.282385418 -198.282471992 -198.282471992 Force two-norm initial, final = 0.329694 4.60485e-08 Force max component initial, final = 0.235552 1.16529e-08 Final line search alpha, max atom move = 0.5 5.82647e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6575 | 6.6575 | 6.6575 | 0.0 | 91.41 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 0.34 Comm | 0.13258 | 0.13258 | 0.13258 | 0.0 | 1.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.01 Other | | 0.4674 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 1114609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114609 -198.27122 -198.27122 4.9022287 -90.970453 81.06521 24.611928 -198.27122 0 1114700 -198.27138 -198.27138 0.97001662 1.6356839 0.75435986 0.52000613 -198.27138 0 1114800 -198.27139 -198.27139 0.53019744 0.58667517 0.53677007 0.46714708 -198.27139 0 1114900 -198.27139 -198.27139 0.013502052 0.031070325 -0.036555434 0.045991266 -198.27139 0 1115000 -198.27139 -198.27139 -0.0014953816 0.0032682996 -0.0074807998 -0.00027364462 -198.27139 0 1115100 -198.27139 -198.27139 -5.1550772e-05 0.00022721732 0.00026383213 -0.00064570177 -198.27139 0 1115200 -198.27139 -198.27139 1.2938665e-05 2.326764e-06 2.0187527e-05 1.6301704e-05 -198.27139 0 1115300 -198.27139 -198.27139 -2.0843904e-07 5.0704713e-08 -6.5538804e-07 -2.0633782e-08 -198.27139 0 1115400 -198.27139 -198.27139 1.1945092e-09 -1.046148e-08 1.6286411e-08 -2.2414024e-09 -198.27139 0 1115500 -198.27139 -198.27139 1.6827033e-09 1.4633413e-09 1.2040369e-09 2.3807318e-09 -198.27139 0 1115600 -198.27139 -198.27139 -4.2779309e-12 -1.5940974e-10 -2.1853254e-11 1.684292e-10 -198.27139 0 1115638 -198.27139 -198.27139 2.8531758e-10 1.0267361e-09 -7.0278247e-10 5.3199907e-10 -198.27139 0 Loop time of 17.0502 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 = -198.27121609 -198.271387881 -198.271387881 Force two-norm initial, final = 0.399131 4.39544e-12 Force max component initial, final = 0.291804 3.2949e-12 Final line search alpha, max atom move = 1 3.2949e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.885 | 15.885 | 15.885 | 0.0 | 93.17 Neigh | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.97 Comm | 0.25732 | 0.25732 | 0.25732 | 0.0 | 1.51 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 0.01 Other | | 0.739 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 1115638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115638 -198.25165 -198.25165 8.5168741 -94.885014 76.892398 43.543238 -198.25165 0 1115700 -198.25193 -198.25193 -1.9430335 -1.3193578 -5.2524171 0.74267434 -198.25193 0 1115800 -198.25194 -198.25194 0.056185477 -0.050289774 0.048588456 0.17025775 -198.25194 0 1115900 -198.25194 -198.25194 0.039832434 0.010071921 0.17575346 -0.066328077 -198.25194 0 1116000 -198.25194 -198.25194 0.0080260119 -0.017452841 -0.044650401 0.086181277 -198.25194 0 1116100 -198.25194 -198.25194 0.0005389161 0.0073364071 -0.0052287323 -0.00049092651 -198.25194 0 1116200 -198.25194 -198.25194 -8.8982604e-05 -0.00039199124 0.00032831642 -0.00020327299 -198.25194 0 1116300 -198.25194 -198.25194 -0.00086949559 -0.0016411818 -0.0011391076 0.00017180264 -198.25194 0 1116377 -198.25194 -198.25194 6.5595106e-09 -3.97257e-08 -4.2224311e-09 6.3626663e-08 -198.25194 0 Loop time of 12.3574 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.251647517 -198.251939423 -198.251939423 Force two-norm initial, final = 0.417014 4.87114e-09 Force max component initial, final = 0.304369 9.73198e-10 Final line search alpha, max atom move = 0.5 4.86599e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 91.24 Neigh | 0.23748 | 0.23748 | 0.23748 | 0.0 | 1.92 Comm | 0.26002 | 0.26002 | 0.26002 | 0.0 | 2.10 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.01 Other | | 0.5833 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1116377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116377 -198.22707 -198.22707 10.965217 -83.165191 61.578042 54.4828 -198.22707 0 1116400 -198.22739 -198.22739 -1.4420479 9.2105968 -13.7353 0.1985596 -198.22739 0 1116500 -198.22742 -198.22742 0.38452504 -0.79135907 0.46572474 1.4792095 -198.22742 0 1116600 -198.22743 -198.22743 -0.75195543 0.61961301 -1.0418716 -1.8336077 -198.22743 0 1116700 -198.22743 -198.22743 0.016584353 0.048644095 -0.0059424469 0.0070514108 -198.22743 0 1116800 -198.22743 -198.22743 -0.0023315657 -0.00027747576 -0.0036825174 -0.003034704 -198.22743 0 1116900 -198.22743 -198.22743 0.00042504477 2.7515401e-05 0.00095806998 0.00028954892 -198.22743 0 1116997 -198.22743 -198.22743 -3.684071e-05 -6.035433e-05 2.6788654e-06 -5.2846665e-05 -198.22743 0 Loop time of 10.6921 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 = -198.227073254 -198.2274284 -198.2274284 Force two-norm initial, final = 0.377004 2.58395e-07 Force max component initial, final = 0.266788 1.93695e-07 Final line search alpha, max atom move = 1 1.93695e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3726 | 9.3726 | 9.3726 | 0.0 | 87.66 Neigh | 0.48103 | 0.48103 | 0.48103 | 0.0 | 4.50 Comm | 0.23776 | 0.23776 | 0.23776 | 0.0 | 2.22 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.01 Other | | 0.5991 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 1116997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116997 -198.20097 -198.20097 11.998671 -74.352587 52.88731 57.461292 -198.20097 0 1117000 -198.20105 -198.20105 -2.6026272 -6.5362564 -13.219652 11.948027 -198.20105 0 1117100 -198.20131 -198.20131 2.667503 2.2272229 2.1028066 3.6724796 -198.20131 0 1117200 -198.20132 -198.20132 0.30413448 0.15755941 -0.51216113 1.2670051 -198.20132 0 1117300 -198.20132 -198.20132 0.11234917 0.12365626 -0.16406611 0.37745735 -198.20132 0 1117400 -198.20132 -198.20132 0.018084216 -0.047724797 0.064355392 0.037622053 -198.20132 0 1117500 -198.20132 -198.20132 0.005095119 0.0046332224 0.0050229521 0.0056291824 -198.20132 0 1117600 -198.20132 -198.20132 0.0002342093 0.00035241067 0.00015889598 0.00019132125 -198.20132 0 1117616 -198.20132 -198.20132 3.179696e-05 -2.9967714e-06 8.7111323e-05 1.1276327e-05 -198.20132 0 Loop time of 10.7893 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 = -198.200965302 -198.201324983 -198.201324983 Force two-norm initial, final = 0.348092 1.11046e-06 Force max component initial, final = 0.238534 2.79426e-07 Final line search alpha, max atom move = 1 2.79426e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4334 | 9.4334 | 9.4334 | 0.0 | 87.43 Neigh | 0.59877 | 0.59877 | 0.59877 | 0.0 | 5.55 Comm | 0.23893 | 0.23893 | 0.23893 | 0.0 | 2.21 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.01 Other | | 0.5166 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 1117616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117616 -198.17709 -198.17709 23.211712 -36.748867 45.596774 60.787228 -198.17709 0 1117700 -198.1774 -198.1774 -0.51210721 4.4262976 0.56903348 -6.5316528 -198.1774 0 1117800 -198.17741 -198.17741 1.2141837 1.2664051 1.1788961 1.1972499 -198.17741 0 1117900 -198.17742 -198.17742 -0.037520881 -0.072468808 0.044864605 -0.084958441 -198.17742 0 1118000 -198.17742 -198.17742 0.028038238 0.028475287 0.018752704 0.036886724 -198.17742 0 1118100 -198.17742 -198.17742 0.0034993053 -0.0035407934 0.015109734 -0.0010710248 -198.17742 0 1118200 -198.17742 -198.17742 9.2419952e-06 -4.6548915e-05 -3.8165974e-06 7.8091498e-05 -198.17742 0 1118300 -198.17742 -198.17742 1.4444447e-05 9.2982529e-05 -1.6875528e-05 -3.2773658e-05 -198.17742 0 1118400 -198.17742 -198.17742 -5.4647888e-08 -6.6136337e-08 -6.3801264e-08 -3.4006062e-08 -198.17742 0 1118500 -198.17742 -198.17742 1.212822e-08 2.1241784e-08 3.1951441e-08 -1.6808564e-08 -198.17742 0 1118567 -198.17742 -198.17742 -4.3561233e-10 -1.0805137e-09 -1.798444e-09 1.5721207e-09 -198.17742 0 Loop time of 16.2875 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177090007 -198.17741643 -198.17741643 Force two-norm initial, final = 0.273378 1.49597e-11 Force max component initial, final = 0.195029 5.77008e-12 Final line search alpha, max atom move = 1 5.77008e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.381 | 14.381 | 14.381 | 0.0 | 88.29 Neigh | 0.67517 | 0.67517 | 0.67517 | 0.0 | 4.15 Comm | 0.437 | 0.437 | 0.437 | 0.0 | 2.68 Output | 0.020632 | 0.020632 | 0.020632 | 0.0 | 0.13 Modify | 0.022487 | 0.022487 | 0.022487 | 0.0 | 0.14 Other | | 0.7513 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 135 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 : 1118567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118567 -198.15902 -198.15902 20.328849 -27.315259 33.779153 54.522653 -198.15902 0 1118600 -198.15922 -198.15922 1.8799886 3.4762299 2.1614349 0.0023010987 -198.15922 0 1118700 -198.15924 -198.15924 2.26898 1.838604 2.3137119 2.6546239 -198.15924 0 1118800 -198.15924 -198.15924 -0.27301617 -0.020874076 -0.01079663 -0.78737779 -198.15924 0 1118900 -198.15924 -198.15924 0.037447691 0.081399116 0.062957381 -0.032013425 -198.15924 0 1119000 -198.15924 -198.15924 0.0064615268 -0.013323719 0.010990769 0.021717531 -198.15924 0 1119100 -198.15924 -198.15924 -0.00022498383 -4.6980199e-05 -0.00028181957 -0.00034615173 -198.15924 0 1119200 -198.15924 -198.15924 0.00017911548 0.00032030865 -4.1196852e-05 0.00025823464 -198.15924 0 1119300 -198.15924 -198.15924 -2.0353088e-09 1.0117128e-08 -1.9433491e-08 3.2104366e-09 -198.15924 0 1119400 -198.15924 -198.15924 -7.6411159e-09 -8.8605526e-09 -1.1455448e-08 -2.607347e-09 -198.15924 0 1119500 -198.15924 -198.15924 -3.2304624e-10 -4.7308187e-10 -2.4258382e-10 -2.5347302e-10 -198.15924 0 1119577 -198.15924 -198.15924 4.4754281e-10 1.3369241e-09 -9.6192446e-11 1.0189679e-10 -198.15924 0 Loop time of 16.995 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.159016115 -198.159244974 -198.159244974 Force two-norm initial, final = 0.225692 4.33773e-12 Force max component initial, final = 0.174954 4.29103e-12 Final line search alpha, max atom move = 1 4.29103e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.365 | 15.365 | 15.365 | 0.0 | 90.41 Neigh | 0.42616 | 0.42616 | 0.42616 | 0.0 | 2.51 Comm | 0.26885 | 0.26885 | 0.26885 | 0.0 | 1.58 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.13 Other | | 0.9122 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119577 -198.14853 -198.14853 4.4820599 -29.912908 16.468921 26.890167 -198.14853 0 1119600 -198.1486 -198.1486 -2.4962329 -0.87877196 -3.0027508 -3.6071761 -198.1486 0 1119700 -198.14861 -198.14861 -0.02293973 -0.45755823 0.26877871 0.11996033 -198.14861 0 1119800 -198.14861 -198.14861 0.50981463 0.29683096 1.2669472 -0.034334283 -198.14861 0 1119900 -198.14861 -198.14861 -0.10610311 -0.0066913694 -0.19798389 -0.11363409 -198.14861 0 1120000 -198.14861 -198.14861 0.044471826 -0.011777374 0.028957242 0.11623561 -198.14861 0 1120100 -198.14861 -198.14861 0.0010673958 0.0014866893 0.0010335536 0.00068194447 -198.14861 0 1120200 -198.14861 -198.14861 -2.8255741e-06 4.6057084e-05 -4.0045327e-05 -1.448848e-05 -198.14861 0 1120277 -198.14861 -198.14861 -2.5479779e-06 -7.2386399e-06 1.1786503e-06 -1.583944e-06 -198.14861 0 Loop time of 11.5997 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148528383 -198.148612029 -198.148612029 Force two-norm initial, final = 0.140672 2.61215e-08 Force max component initial, final = 0.0959976 2.32339e-08 Final line search alpha, max atom move = 1 2.32339e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 91.30 Neigh | 0.14068 | 0.14068 | 0.14068 | 0.0 | 1.21 Comm | 0.20771 | 0.20771 | 0.20771 | 0.0 | 1.79 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.01 Other | | 0.659 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 1120277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120277 -198.14526 -198.14526 -10.760231 -30.903499 0.84724099 -2.2244348 -198.14526 0 1120300 -198.14527 -198.14527 0.81962547 0.98518187 1.2548257 0.21886881 -198.14527 0 1120400 -198.14527 -198.14527 0.18948088 0.1315711 0.10705259 0.32981895 -198.14527 0 1120500 -198.14527 -198.14527 0.013044051 0.03079247 0.013235783 -0.0048960976 -198.14527 0 1120600 -198.14527 -198.14527 0.018523191 0.0056093693 0.060281971 -0.010321767 -198.14527 0 1120700 -198.14527 -198.14527 0.001000178 -0.00046468576 0.0021012764 0.0013639435 -198.14527 0 1120800 -198.14527 -198.14527 -0.00046665785 -0.0041686335 0.0041567946 -0.0013881347 -198.14527 0 1120900 -198.14527 -198.14527 -8.8707477e-06 -3.8108324e-05 1.7019897e-05 -5.5238154e-06 -198.14527 0 1121000 -198.14527 -198.14527 2.7188554e-06 -4.7213982e-05 5.4951211e-05 4.1933756e-07 -198.14527 0 1121100 -198.14527 -198.14527 -3.1104657e-09 6.2970071e-08 -5.2394268e-08 -1.9907201e-08 -198.14527 0 1121200 -198.14527 -198.14527 -4.4087134e-10 -9.4113812e-11 -6.8704899e-10 -5.4145123e-10 -198.14527 0 1121286 -198.14527 -198.14527 -4.1481486e-10 -1.2408766e-09 -5.9769342e-10 5.9412547e-10 -198.14527 0 Loop time of 16.5463 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 = -198.145259672 -198.145268996 -198.145268996 Force two-norm initial, final = 0.0996203 5.70932e-12 Force max component initial, final = 0.0991796 3.98256e-12 Final line search alpha, max atom move = 1 3.98256e-12 Iterations, force evaluations = 1009 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 93.09 Neigh | 0.025188 | 0.025188 | 0.025188 | 0.0 | 0.15 Comm | 0.2908 | 0.2908 | 0.2908 | 0.0 | 1.76 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.14 Other | | 0.8046 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1121286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121286 -198.1495 -198.1495 1.0861585 4.1673367 -8.7165051 7.8076439 -198.1495 0 1121300 -198.14951 -198.14951 0.71003805 0.36793703 0.83726863 0.92490849 -198.14951 0 1121400 -198.14952 -198.14952 -0.81195731 -0.51387311 -1.0064959 -0.91550293 -198.14952 0 1121500 -198.14952 -198.14952 -0.23798179 0.18378787 -0.053215305 -0.84451795 -198.14952 0 1121600 -198.14952 -198.14952 -0.35842184 -0.56593316 -0.41150233 -0.097830025 -198.14952 0 1121700 -198.14952 -198.14952 -0.003383263 -0.0034936237 -0.0036548168 -0.0030013485 -198.14952 0 1121800 -198.14952 -198.14952 -1.9390012e-06 -2.431806e-06 -6.3900904e-07 -2.7461886e-06 -198.14952 0 1121900 -198.14952 -198.14952 7.5884742e-08 -2.5445271e-07 4.6739797e-07 1.4708966e-08 -198.14952 0 1122000 -198.14952 -198.14952 -2.3043425e-09 -1.4566045e-09 -3.2344839e-09 -2.221939e-09 -198.14952 0 1122100 -198.14952 -198.14952 3.7410197e-09 7.7906103e-09 -2.2694066e-10 3.6593895e-09 -198.14952 0 1122200 -198.14952 -198.14952 -1.0144738e-10 -1.0333323e-09 4.0629453e-10 3.2269561e-10 -198.14952 0 1122210 -198.14952 -198.14952 -1.3331729e-09 -8.5457007e-10 -3.4631056e-09 3.1815689e-10 -198.14952 0 Loop time of 15.1967 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.149500766 -198.149521018 -198.149521018 Force two-norm initial, final = 0.0404167 1.1606e-11 Force max component initial, final = 0.0279724 1.1114e-11 Final line search alpha, max atom move = 1 1.1114e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 92.32 Neigh | 0.07419 | 0.07419 | 0.07419 | 0.0 | 0.49 Comm | 0.26726 | 0.26726 | 0.26726 | 0.0 | 1.76 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.15 Other | | 0.8034 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 1122210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122210 -198.16108 -198.16108 -2.1088606 29.981855 -19.391267 -16.91717 -198.16108 0 1122300 -198.16113 -198.16113 -1.1254454 -1.2258954 -0.62584545 -1.5245953 -198.16113 0 1122400 -198.16114 -198.16114 0.49105814 0.35813028 0.36605904 0.7489851 -198.16114 0 1122500 -198.16114 -198.16114 0.0022036953 0.03688729 0.044080377 -0.074356581 -198.16114 0 1122600 -198.16114 -198.16114 0.0046877254 0.00050744446 -0.0081389142 0.021694646 -198.16114 0 1122700 -198.16114 -198.16114 0.00021003296 0.00041802576 -1.4851082e-05 0.00022692422 -198.16114 0 1122716 -198.16114 -198.16114 -2.7194012e-06 3.4404208e-06 -5.3054587e-06 -6.2931656e-06 -198.16114 0 Loop time of 8.47059 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.161078303 -198.161135281 -198.161135281 Force two-norm initial, final = 0.128025 1.09495e-06 Force max component initial, final = 0.0962161 2.75861e-07 Final line search alpha, max atom move = 0.5 1.3793e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6379 | 7.6379 | 7.6379 | 0.0 | 90.17 Neigh | 0.14155 | 0.14155 | 0.14155 | 0.0 | 1.67 Comm | 0.17822 | 0.17822 | 0.17822 | 0.0 | 2.10 Output | 0.020492 | 0.020492 | 0.020492 | 0.0 | 0.24 Modify | 0.042586 | 0.042586 | 0.042586 | 0.0 | 0.50 Other | | 0.4499 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 1122716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122716 -198.17993 -198.17993 -2.6159741 49.983359 -32.073753 -25.757529 -198.17993 0 1122800 -198.18009 -198.18009 1.382576 2.4325392 -1.3317992 3.046988 -198.18009 0 1122900 -198.1801 -198.1801 -1.4638781 -1.0276009 -1.8351594 -1.5288739 -198.1801 0 1123000 -198.1801 -198.1801 0.016846988 0.073453024 0.14047113 -0.16338319 -198.1801 0 1123100 -198.1801 -198.1801 -0.36469492 -0.47876042 -0.57905562 -0.036268714 -198.1801 0 1123200 -198.1801 -198.1801 0.00099345612 0.036663053 -0.012934101 -0.020748584 -198.1801 0 1123300 -198.1801 -198.1801 0.008350186 0.015155376 -0.0026093106 0.012504493 -198.1801 0 1123348 -198.1801 -198.1801 -3.8146311e-07 2.9325794e-05 0.00066415867 -0.00069462885 -198.1801 0 Loop time of 11.253 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 = -198.179930149 -198.180104293 -198.180104293 Force two-norm initial, final = 0.209378 7.40077e-06 Force max component initial, final = 0.160401 2.22926e-06 Final line search alpha, max atom move = 1 2.22926e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.58 | 9.58 | 9.58 | 0.0 | 85.13 Neigh | 0.82361 | 0.82361 | 0.82361 | 0.0 | 7.32 Comm | 0.21676 | 0.21676 | 0.21676 | 0.0 | 1.93 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.6308 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 Neighbor list builds = 172 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 : 1123348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123348 -198.20406 -198.20406 -17.172732 45.228327 -44.56364 -52.182884 -198.20406 0 1123400 -198.20433 -198.20433 0.22475554 -0.69647745 0.14206706 1.228677 -198.20433 0 1123500 -198.20434 -198.20434 1.4627152 1.2512385 1.4064732 1.7304338 -198.20434 0 1123600 -198.20435 -198.20435 0.33243631 0.019667283 -0.35935726 1.3369989 -198.20435 0 1123700 -198.20435 -198.20435 0.0039185754 0.028511829 0.020033641 -0.036789744 -198.20435 0 1123800 -198.20435 -198.20435 -0.024233925 0.01003131 0.012648906 -0.095381992 -198.20435 0 1123900 -198.20435 -198.20435 -0.039325268 -0.0028760143 -0.011126435 -0.10397336 -198.20435 0 1124000 -198.20435 -198.20435 -0.046187249 -0.0038834791 -0.0051525329 -0.12952573 -198.20435 0 1124100 -198.20435 -198.20435 -0.0062448945 -0.0017655158 0.0080363503 -0.025005518 -198.20435 0 1124197 -198.20435 -198.20435 0.0033396401 -0.0028896442 0.0046811832 0.0082273813 -198.20435 0 Loop time of 14.2382 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204062578 -198.204347842 -198.204347842 Force two-norm initial, final = 0.266089 3.79944e-05 Force max component initial, final = 0.167457 2.6403e-05 Final line search alpha, max atom move = 1 2.6403e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 91.17 Neigh | 0.24622 | 0.24622 | 0.24622 | 0.0 | 1.73 Comm | 0.29493 | 0.29493 | 0.29493 | 0.0 | 2.07 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.01 Other | | 0.7141 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 1124197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124197 -198.23095 -198.23095 -12.43624 72.082509 -52.887084 -56.504144 -198.23095 0 1124200 -198.23103 -198.23103 2.0227068 -1.4958845 15.517092 -7.953087 -198.23103 0 1124300 -198.2313 -198.2313 -1.3475604 0.71971975 -1.4918247 -3.2705763 -198.2313 0 1124400 -198.2313 -198.2313 1.0971206 0.96314221 1.4125963 0.91562321 -198.2313 0 1124500 -198.23131 -198.23131 -0.069489007 -0.31387013 -0.17665792 0.28206103 -198.23131 0 1124600 -198.23131 -198.23131 0.0035619153 0.0041002627 0.0050077471 0.001577736 -198.23131 0 1124700 -198.23131 -198.23131 2.2423377e-07 -2.082604e-05 -4.500967e-06 2.5999708e-05 -198.23131 0 1124791 -198.23131 -198.23131 -1.0396679e-07 -1.2612981e-07 -1.0369006e-07 -8.2080487e-08 -198.23131 0 Loop time of 10.3208 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230952443 -198.231305791 -198.231305791 Force two-norm initial, final = 0.341429 2.06131e-09 Force max component initial, final = 0.231291 4.04554e-10 Final line search alpha, max atom move = 1 4.04554e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.124 | 9.124 | 9.124 | 0.0 | 88.40 Neigh | 0.49032 | 0.49032 | 0.49032 | 0.0 | 4.75 Comm | 0.29016 | 0.29016 | 0.29016 | 0.0 | 2.81 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.01 Other | | 0.4148 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 118 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 : 1124791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124791 -198.2563 -198.2563 -11.424918 80.68219 -61.399454 -53.557491 -198.2563 0 1124800 -198.25655 -198.25655 -2.6453766 0.74166434 9.8878268 -18.565621 -198.25655 0 1124900 -198.25665 -198.25665 -0.20045333 -0.53292429 -0.11257033 0.044134626 -198.25665 0 1125000 -198.25665 -198.25665 -0.049725922 -0.046024002 0.13997125 -0.24312502 -198.25665 0 1125100 -198.25665 -198.25665 0.090473911 0.14110601 0.094132017 0.03618371 -198.25665 0 1125200 -198.25665 -198.25665 -0.0025328572 0.013389021 -0.0097345084 -0.011253084 -198.25665 0 1125300 -198.25665 -198.25665 -0.0011543621 -0.0027581863 -0.0071660449 0.0064611448 -198.25665 0 1125400 -198.25665 -198.25665 -1.3262269e-05 -5.0265857e-05 6.0429963e-05 -4.9950913e-05 -198.25665 0 1125500 -198.25665 -198.25665 -5.6789378e-08 7.0805192e-06 -1.3392442e-05 6.1415543e-06 -198.25665 0 1125600 -198.25665 -198.25665 8.3589459e-10 -1.5860874e-08 6.4708017e-09 1.1897757e-08 -198.25665 0 1125700 -198.25665 -198.25665 -1.7262733e-10 2.675137e-09 -1.4274329e-09 -1.765586e-09 -198.25665 0 1125796 -198.25665 -198.25665 -7.6945637e-10 -1.1406227e-09 7.4686433e-10 -1.9146107e-09 -198.25665 0 Loop time of 17.7023 on 1 procs for 1005 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 = -198.256302567 -198.25665069 -198.25665069 Force two-norm initial, final = 0.369656 9.76339e-12 Force max component initial, final = 0.258864 6.14348e-12 Final line search alpha, max atom move = 1 6.14348e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.093 | 16.093 | 16.093 | 0.0 | 90.91 Neigh | 0.17511 | 0.17511 | 0.17511 | 0.0 | 0.99 Comm | 0.25483 | 0.25483 | 0.25483 | 0.0 | 1.44 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.13 Other | | 1.157 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 1125796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125796 -198.27647 -198.27647 -8.8904214 84.047393 -67.988388 -42.730269 -198.27647 0 1125800 -198.2766 -198.2766 22.396766 -2.0886849 9.1735985 60.105385 -198.2766 0 1125900 -198.27673 -198.27673 0.22145036 2.8259898 -1.1355219 -1.0261167 -198.27673 0 1126000 -198.27674 -198.27674 -0.33953734 -0.40090728 -0.44331887 -0.17438587 -198.27674 0 1126100 -198.27674 -198.27674 -0.031846239 0.0070945831 0.045993369 -0.14862667 -198.27674 0 1126200 -198.27674 -198.27674 0.0460974 0.055617829 0.020588795 0.062085576 -198.27674 0 1126300 -198.27674 -198.27674 0.0048546009 0.0023690137 0.008954483 0.0032403061 -198.27674 0 1126400 -198.27674 -198.27674 1.0975351e-06 -8.4780113e-06 3.2297134e-05 -2.0526517e-05 -198.27674 0 1126500 -198.27674 -198.27674 4.7192478e-06 4.17088e-06 9.5050138e-06 4.8184949e-07 -198.27674 0 1126566 -198.27674 -198.27674 -2.8580817e-07 -5.6813689e-07 -3.9761013e-08 -2.4952659e-07 -198.27674 0 Loop time of 13.6734 on 1 procs for 770 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 = -198.276470055 -198.276735697 -198.276735697 Force two-norm initial, final = 0.37407 2.00272e-09 Force max component initial, final = 0.269642 1.82191e-09 Final line search alpha, max atom move = 1 1.82191e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.383 | 12.383 | 12.383 | 0.0 | 90.56 Neigh | 0.22399 | 0.22399 | 0.22399 | 0.0 | 1.64 Comm | 0.23266 | 0.23266 | 0.23266 | 0.0 | 1.70 Output | 0.020575 | 0.020575 | 0.020575 | 0.0 | 0.15 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.8115 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23098 ave 23098 max 23098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23098 Ave neighs/atom = 199.121 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126566 -198.28753 -198.28753 -4.7409961 81.468503 -72.205795 -23.485696 -198.28753 0 1126600 -198.28767 -198.28767 2.5187217 5.1380975 1.4136982 1.0043693 -198.28767 0 1126700 -198.28768 -198.28768 -0.061887763 -0.31290399 0.60326283 -0.47602212 -198.28768 0 1126800 -198.28768 -198.28768 -0.021095433 0.0058668808 0.14427177 -0.21342495 -198.28768 0 1126900 -198.28768 -198.28768 0.011798898 -0.0078420837 0.012554022 0.030684756 -198.28768 0 1127000 -198.28768 -198.28768 -0.00068367614 -0.0021622338 -0.0019678346 0.00207904 -198.28768 0 1127024 -198.28768 -198.28768 1.4989103e-05 -6.3866589e-06 -8.2002255e-07 5.217399e-05 -198.28768 0 Loop time of 8.16208 on 1 procs for 458 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.287528478 -198.287675918 -198.287675918 Force two-norm initial, final = 0.357658 3.99685e-07 Force max component initial, final = 0.261354 1.67384e-07 Final line search alpha, max atom move = 0.5 8.36919e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.54 | 7.54 | 7.54 | 0.0 | 92.38 Neigh | 0.20331 | 0.20331 | 0.20331 | 0.0 | 2.49 Comm | 0.046674 | 0.046674 | 0.046674 | 0.0 | 0.57 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.3709 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1127024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127024 -198.28575 -198.28575 0.94022035 72.651465 -73.686766 3.8559626 -198.28575 0 1127100 -198.28584 -198.28584 -0.050496738 -0.002213076 -0.078046266 -0.071230874 -198.28584 0 1127200 -198.28584 -198.28584 -0.0038956128 -2.9825417e-05 -0.019862435 0.0082054219 -198.28584 0 1127300 -198.28584 -198.28584 0.0063905452 0.0013733211 0.0087374278 0.0090608866 -198.28584 0 1127400 -198.28584 -198.28584 -3.8519455e-08 -5.2778614e-06 1.257672e-06 3.9046311e-06 -198.28584 0 1127407 -198.28584 -198.28584 6.0902954e-07 6.3352002e-07 4.8412837e-07 7.0944024e-07 -198.28584 0 Loop time of 6.74385 on 1 procs for 383 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 = -198.28574854 -198.285836882 -198.285836882 Force two-norm initial, final = 0.332252 2.66344e-08 Force max component initial, final = 0.236383 6.14956e-09 Final line search alpha, max atom move = 1 6.14956e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1381 | 6.1381 | 6.1381 | 0.0 | 91.02 Neigh | 0.048777 | 0.048777 | 0.048777 | 0.0 | 0.72 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 2.36 Output | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.32 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.03 Other | | 0.3749 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 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 : 1127407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127407 -198.26824 -198.26824 7.8387951 57.95972 -72.273384 37.830049 -198.26824 0 1127500 -198.26844 -198.26844 -1.6580775 -2.5011615 -1.4854168 -0.98765407 -198.26844 0 1127600 -198.26845 -198.26845 0.55973176 1.4589365 0.2586154 -0.038356671 -198.26845 0 1127700 -198.26845 -198.26845 -0.26692847 0.052859067 -0.35183058 -0.50181389 -198.26845 0 1127800 -198.26845 -198.26845 0.0010181465 0.003764371 0.0084443134 -0.009154245 -198.26845 0 1127900 -198.26845 -198.26845 0.00056697393 -0.0054943146 0.006596649 0.00059858737 -198.26845 0 1128000 -198.26845 -198.26845 0.00015694017 0.00013590921 0.00016800004 0.00016691127 -198.26845 0 1128100 -198.26845 -198.26845 8.5559774e-07 -1.7041845e-06 -4.1097269e-07 4.6819504e-06 -198.26845 0 1128200 -198.26845 -198.26845 -2.9513928e-07 -2.380732e-07 -4.3513357e-07 -2.1221106e-07 -198.26845 0 1128295 -198.26845 -198.26845 5.4350554e-10 6.6823353e-09 5.2199144e-09 -1.0271733e-08 -198.26845 0 Loop time of 15.8696 on 1 procs for 888 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 = -198.268240259 -198.268450281 -198.268450281 Force two-norm initial, final = 0.322137 7.1925e-11 Force max component initial, final = 0.231851 3.29492e-11 Final line search alpha, max atom move = 1 3.29492e-11 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.556 | 14.556 | 14.556 | 0.0 | 91.72 Neigh | 0.33356 | 0.33356 | 0.33356 | 0.0 | 2.10 Comm | 0.26862 | 0.26862 | 0.26862 | 0.0 | 1.69 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.022414 | 0.022414 | 0.022414 | 0.0 | 0.14 Other | | 0.6891 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23317 ave 23317 max 23317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23317 Ave neighs/atom = 201.009 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 : 1128295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128295 -198.23359 -198.23359 15.404643 38.571035 -68.120193 75.763088 -198.23359 0 1128300 -198.23398 -198.23398 0.48821126 18.324932 -4.2082595 -12.652038 -198.23398 0 1128400 -198.23417 -198.23417 0.72439313 0.99204863 3.7890534 -2.6079226 -198.23417 0 1128500 -198.23419 -198.23419 -0.27199397 -0.28265194 -0.20800127 -0.32532871 -198.23419 0 1128600 -198.23419 -198.23419 0.043218635 -0.11194699 0.42782125 -0.18621835 -198.23419 0 1128700 -198.23419 -198.23419 -0.00081863192 -0.0083763461 0.0074530603 -0.0015326099 -198.23419 0 1128800 -198.23419 -198.23419 -0.00010440281 -8.8202681e-05 -0.0001215206 -0.00010348515 -198.23419 0 1128900 -198.23419 -198.23419 -9.6406446e-07 -3.3156267e-06 6.9166287e-07 -2.6822955e-07 -198.23419 0 1129000 -198.23419 -198.23419 3.0175808e-10 -1.8289485e-09 6.5707361e-10 2.0771492e-09 -198.23419 0 1129036 -198.23419 -198.23419 1.527168e-08 2.5018875e-08 3.3130865e-09 1.7483079e-08 -198.23419 0 Loop time of 13.444 on 1 procs for 741 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 = -198.233593895 -198.234193921 -198.234193921 Force two-norm initial, final = 0.35339 1.01044e-10 Force max component initial, final = 0.243057 8.02586e-11 Final line search alpha, max atom move = 1 8.02586e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.804 | 11.804 | 11.804 | 0.0 | 87.80 Neigh | 0.56315 | 0.56315 | 0.56315 | 0.0 | 4.19 Comm | 0.25919 | 0.25919 | 0.25919 | 0.0 | 1.93 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.13 Other | | 0.7992 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23337 ave 23337 max 23337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23337 Ave neighs/atom = 201.181 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 : 1129036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129036 -198.18227 -198.18227 22.925371 16.424106 -61.723843 114.07585 -198.18227 0 1129100 -198.18347 -198.18347 -4.1941184 -3.809192 -1.7848242 -6.9883391 -198.18347 0 1129200 -198.18351 -198.18351 1.0197903 1.3565794 3.0042563 -1.3014647 -198.18351 0 1129300 -198.18352 -198.18352 0.56536606 0.61143334 0.26234366 0.8223212 -198.18352 0 1129400 -198.18352 -198.18352 -0.021643945 -0.0031094192 -0.031984345 -0.029838071 -198.18352 0 1129500 -198.18352 -198.18352 -0.00020912856 -0.0023592229 -0.00051661252 0.0022484497 -198.18352 0 1129600 -198.18352 -198.18352 -0.00053332483 -0.0012901854 0.00025475539 -0.00056454445 -198.18352 0 1129659 -198.18352 -198.18352 0.00013853298 0.00014674972 9.2785459e-05 0.00017606377 -198.18352 0 Loop time of 11.6471 on 1 procs for 623 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 = -198.182269588 -198.183517277 -198.183517277 Force two-norm initial, final = 0.42666 7.97466e-07 Force max component initial, final = 0.366003 5.64778e-07 Final line search alpha, max atom move = 1 5.64778e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.079 | 10.079 | 10.079 | 0.0 | 86.54 Neigh | 0.73494 | 0.73494 | 0.73494 | 0.0 | 6.31 Comm | 0.21437 | 0.21437 | 0.21437 | 0.0 | 1.84 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.01 Other | | 0.6171 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 155 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 : 1129659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129659 -198.11667 -198.11667 32.57585 -0.77521715 -51.204508 149.70727 -198.11667 0 1129700 -198.11858 -198.11858 9.9378146 3.9388879 17.249785 8.6247708 -198.11858 0 1129800 -198.11869 -198.11869 -0.38509288 -2.2515205 -1.0682465 2.1644884 -198.11869 0 1129900 -198.11871 -198.11871 -0.0053951403 0.78022985 0.43343058 -1.2298459 -198.11871 0 1130000 -198.11872 -198.11872 0.017083852 -0.21266719 -0.19229032 0.45620906 -198.11872 0 1130100 -198.11872 -198.11872 0.097865367 -0.023979737 0.10089749 0.21667834 -198.11872 0 1130200 -198.11872 -198.11872 -0.014466679 0.091433535 0.046090368 -0.18092394 -198.11872 0 1130300 -198.11872 -198.11872 0.045389739 0.037109987 0.053088098 0.045971133 -198.11872 0 1130400 -198.11872 -198.11872 -0.089579844 0.12040824 0.011875487 -0.40102326 -198.11872 0 1130500 -198.11872 -198.11872 0.026079838 0.0065737346 0.025715648 0.04595013 -198.11872 0 1130600 -198.11872 -198.11872 -0.015648011 -0.014151492 -0.018521473 -0.014271067 -198.11872 0 1130700 -198.11872 -198.11872 0.0065533116 0.019266381 0.0022479928 -0.0018544393 -198.11872 0 1130774 -198.11872 -198.11872 -5.1616701e-06 -7.2675643e-06 -2.8572388e-05 2.0354943e-05 -198.11872 0 Loop time of 21.0142 on 1 procs for 1115 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.116674274 -198.118722084 -198.118722084 Force two-norm initial, final = 0.51777 4.263e-07 Force max component initial, final = 0.480391 1.01453e-07 Final line search alpha, max atom move = 0.5 5.07266e-08 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.024 | 18.024 | 18.024 | 0.0 | 85.77 Neigh | 1.3604 | 1.3604 | 1.3604 | 0.0 | 6.47 Comm | 0.50605 | 0.50605 | 0.50605 | 0.0 | 2.41 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0026 | 0.0026 | 0.0026 | 0.0 | 0.01 Other | | 1.12 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23488 ave 23488 max 23488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23488 Ave neighs/atom = 202.483 Neighbor list builds = 306 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130774 -198.04086 -198.04086 46.532409 -19.59933 -39.282812 198.47937 -198.04086 0 1130800 -198.04341 -198.04341 3.1359453 8.8204824 12.873716 -12.286362 -198.04341 0 1130900 -198.0438 -198.0438 -3.0954351 -3.9449809 -6.0642191 0.72289484 -198.0438 0 1131000 -198.04389 -198.04389 -0.48157681 1.5746651 1.562074 -4.5814695 -198.04389 0 1131100 -198.04391 -198.04391 0.64467452 0.66970239 0.5810283 0.68329285 -198.04391 0 1131200 -198.04391 -198.04391 0.79941974 1.2692599 0.57953658 0.54946276 -198.04391 0 1131300 -198.04391 -198.04391 0.0064151308 -0.061536581 0.0039656442 0.076816329 -198.04391 0 1131400 -198.04391 -198.04391 -0.06280184 -0.094606489 -0.058713108 -0.035085924 -198.04391 0 1131500 -198.04391 -198.04391 -0.00083462271 0.0054598133 -0.012284866 0.0043211849 -198.04391 0 1131600 -198.04391 -198.04391 1.0102014e-05 6.1780017e-06 -2.9819131e-06 2.7109952e-05 -198.04391 0 1131700 -198.04391 -198.04391 -3.7335372e-06 1.5883318e-06 -6.7822576e-07 -1.2110718e-05 -198.04391 0 1131788 -198.04391 -198.04391 -4.3328233e-07 -7.9016533e-06 3.5554411e-06 3.0463653e-06 -198.04391 0 Loop time of 19.6635 on 1 procs for 1014 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 = -198.040856867 -198.043909019 -198.043909019 Force two-norm initial, final = 0.663544 3.67902e-08 Force max component initial, final = 0.637025 2.53718e-08 Final line search alpha, max atom move = 1 2.53718e-08 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.327 | 16.327 | 16.327 | 0.0 | 83.03 Neigh | 1.9597 | 1.9597 | 1.9597 | 0.0 | 9.97 Comm | 0.45237 | 0.45237 | 0.45237 | 0.0 | 2.30 Output | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.11 Modify | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.01 Other | | 0.9009 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 379 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131788 -197.9594 -197.9594 46.70797 -32.153123 -30.956079 203.23311 -197.9594 0 1131800 -197.96218 -197.96218 3.4596285 30.401175 3.8276981 -23.849987 -197.96218 0 1131900 -197.96306 -197.96306 5.5065039 5.1443289 1.3151254 10.060057 -197.96306 0 1132000 -197.96307 -197.96307 0.18557159 0.15135179 0.20092678 0.2044362 -197.96307 0 1132100 -197.96307 -197.96307 -0.025979272 -0.0093222067 -0.019144356 -0.049471253 -197.96307 0 1132200 -197.96307 -197.96307 0.00058526184 0.0029097081 0.001399716 -0.0025536386 -197.96307 0 1132300 -197.96307 -197.96307 0.00037383917 0.0060006819 -0.00061260369 -0.0042665607 -197.96307 0 1132374 -197.96307 -197.96307 0.00019589516 0.00021357861 0.0001482771 0.00022582978 -197.96307 0 Loop time of 11.0322 on 1 procs for 586 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 = -197.959395767 -197.963074863 -197.963074863 Force two-norm initial, final = 0.680718 1.12694e-06 Force max component initial, final = 0.652476 7.24881e-07 Final line search alpha, max atom move = 1 7.24881e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6427 | 9.6427 | 9.6427 | 0.0 | 87.41 Neigh | 0.68552 | 0.68552 | 0.68552 | 0.0 | 6.21 Comm | 0.18093 | 0.18093 | 0.18093 | 0.0 | 1.64 Output | 0.020532 | 0.020532 | 0.020532 | 0.0 | 0.19 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.01 Other | | 0.5011 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 152 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 : 1132374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132374 -197.87747 -197.87747 38.157457 -56.394324 -30.149554 201.01625 -197.87747 0 1132400 -197.88072 -197.88072 -4.0088561 -2.8943418 3.8199058 -12.952132 -197.88072 0 1132500 -197.88105 -197.88105 3.8433542 6.250922 7.9672014 -2.6880609 -197.88105 0 1132600 -197.88109 -197.88109 0.69343518 3.0889417 1.1132358 -2.1218719 -197.88109 0 1132700 -197.88109 -197.88109 0.052819429 -0.05200153 -0.048592365 0.25905218 -197.88109 0 1132800 -197.88109 -197.88109 -0.01700411 -0.042435378 0.052441762 -0.061018715 -197.88109 0 1132900 -197.88109 -197.88109 -0.0073726864 -0.0045920991 0.01115973 -0.02868569 -197.88109 0 1133000 -197.88109 -197.88109 0.00042947056 0.0018965319 -0.00047511482 -0.00013300538 -197.88109 0 1133100 -197.88109 -197.88109 -8.7805537e-05 -0.0007286267 -0.0012860576 0.0017512677 -197.88109 0 1133122 -197.88109 -197.88109 0.00059355607 0.00086745983 0.00096339052 -5.0182142e-05 -197.88109 0 Loop time of 14.5921 on 1 procs for 748 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 = -197.877472149 -197.881094723 -197.881094723 Force two-norm initial, final = 0.690485 6.35073e-06 Force max component initial, final = 0.645618 3.09537e-06 Final line search alpha, max atom move = 1 3.09537e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 83.62 Neigh | 1.4559 | 1.4559 | 1.4559 | 0.0 | 9.98 Comm | 0.34248 | 0.34248 | 0.34248 | 0.0 | 2.35 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 0.01 Other | | 0.5896 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 282 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133122 -197.79795 -197.79795 40.228246 -62.712621 -22.4974 205.89476 -197.79795 0 1133200 -197.80134 -197.80134 -4.2077477 -5.4934986 -2.6347226 -4.4950218 -197.80134 0 1133300 -197.80141 -197.80141 2.3008382 0.54801062 1.1925226 5.1619813 -197.80141 0 1133400 -197.80141 -197.80141 0.40440688 0.020840683 0.52204169 0.67033826 -197.80141 0 1133500 -197.80141 -197.80141 0.060372554 0.054000249 0.07880151 0.048315903 -197.80141 0 1133600 -197.80141 -197.80141 -0.19240099 -0.13779846 -0.21793738 -0.22146714 -197.80141 0 1133700 -197.80141 -197.80141 0.097419477 0.084230732 0.035730396 0.1722973 -197.80141 0 1133800 -197.80141 -197.80141 0.054085924 0.10339983 0.084688998 -0.025831051 -197.80141 0 1133900 -197.80141 -197.80141 -0.016540669 -0.0023997458 0.025894848 -0.073117108 -197.80141 0 1134000 -197.80141 -197.80141 -0.00040405041 -2.8675947e-05 -0.00074363453 -0.00043984076 -197.80141 0 1134100 -197.80141 -197.80141 -0.00021115781 -0.00017602193 -0.00032342907 -0.00013402244 -197.80141 0 1134108 -197.80141 -197.80141 -1.2826206e-05 -1.4572507e-05 -1.6329487e-05 -7.5766248e-06 -197.80141 0 Loop time of 18.449 on 1 procs for 986 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 = -197.797951096 -197.801413577 -197.801413577 Force two-norm initial, final = 0.70755 1.18642e-07 Force max component initial, final = 0.661536 5.24816e-08 Final line search alpha, max atom move = 1 5.24816e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.088 | 16.088 | 16.088 | 0.0 | 87.20 Neigh | 1.0192 | 1.0192 | 1.0192 | 0.0 | 5.52 Comm | 0.42417 | 0.42417 | 0.42417 | 0.0 | 2.30 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.022964 | 0.022964 | 0.022964 | 0.0 | 0.12 Other | | 0.8947 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134108 -197.81052 -197.81052 -9.8453225 -0.68293453 8.9872667 -37.8403 -197.81052 0 1134200 -197.81059 -197.81059 -1.2655746 -1.2802202 -1.3685103 -1.1479932 -197.81059 0 1134300 -197.8106 -197.8106 0.49556836 0.75068644 0.77478778 -0.038769155 -197.8106 0 1134400 -197.8106 -197.8106 -0.39211313 -0.50431592 -0.34512797 -0.32689551 -197.8106 0 1134500 -197.8106 -197.8106 -0.07729902 -0.044260201 -0.11100451 -0.076632347 -197.8106 0 1134600 -197.8106 -197.8106 0.060859596 0.070681185 0.023023639 0.088873965 -197.8106 0 1134700 -197.8106 -197.8106 0.011743038 0.069595471 -0.00056267502 -0.033803682 -197.8106 0 1134800 -197.8106 -197.8106 0.0080892934 -0.005297038 0.019165104 0.010399814 -197.8106 0 1134900 -197.8106 -197.8106 -0.00036101434 0.0049412244 0.00670113 -0.012725397 -197.8106 0 1135000 -197.8106 -197.8106 6.894975e-05 0.00013740199 -0.00015980859 0.00022925585 -197.8106 0 1135100 -197.8106 -197.8106 -6.4182013e-06 9.9017971e-06 -1.2056961e-05 -1.709944e-05 -197.8106 0 1135200 -197.8106 -197.8106 -1.0806907e-08 2.7093576e-08 -5.2402598e-08 -7.1116994e-09 -197.8106 0 1135300 -197.8106 -197.8106 -3.1560041e-09 -1.2223846e-09 2.3660668e-09 -1.0611694e-08 -197.8106 0 1135350 -197.8106 -197.8106 8.7704521e-10 1.2490614e-09 2.1291665e-09 -7.4709226e-10 -197.8106 0 Loop time of 22.2397 on 1 procs for 1242 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 = -197.810520934 -197.810600604 -197.810600604 Force two-norm initial, final = 0.126238 9.63915e-12 Force max component initial, final = 0.12162 6.84253e-12 Final line search alpha, max atom move = 1 6.84253e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.123 | 20.123 | 20.123 | 0.0 | 90.48 Neigh | 0.47507 | 0.47507 | 0.47507 | 0.0 | 2.14 Comm | 0.354 | 0.354 | 0.354 | 0.0 | 1.59 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0031736 | 0.0031736 | 0.0031736 | 0.0 | 0.01 Other | | 1.284 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23582 ave 23582 max 23582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23582 Ave neighs/atom = 203.293 Neighbor list builds = 100 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 : 1135350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135350 -197.73343 -197.73343 31.794359 -59.670359 -28.942856 183.99629 -197.73343 0 1135400 -197.73601 -197.73601 2.8730746 14.142608 11.022054 -16.545438 -197.73601 0 1135500 -197.73614 -197.73614 2.2570645 4.2213978 4.1467181 -1.5969223 -197.73614 0 1135600 -197.73617 -197.73617 -1.5686665 -1.2555192 -0.62144338 -2.8290369 -197.73617 0 1135700 -197.73618 -197.73618 -0.081506503 0.076567578 0.078860554 -0.39994764 -197.73618 0 1135800 -197.73618 -197.73618 -0.44923499 -0.37648999 -0.40291576 -0.56829921 -197.73618 0 1135900 -197.73618 -197.73618 -0.26809115 -0.21798401 -0.27137293 -0.31491649 -197.73618 0 1136000 -197.73618 -197.73618 -0.11213924 -0.086842969 -0.11224683 -0.13732793 -197.73618 0 1136100 -197.73618 -197.73618 -0.0079542313 0.077225822 -0.077425918 -0.023662598 -197.73618 0 1136200 -197.73618 -197.73618 -0.014544529 -0.0022511503 -0.027518254 -0.013864184 -197.73618 0 1136300 -197.73618 -197.73618 0.0082618313 0.015412256 0.0020874649 0.0072857732 -197.73618 0 1136329 -197.73618 -197.73618 0.0011433521 0.00041745602 0.0069696085 -0.0039570083 -197.73618 0 Loop time of 19.2424 on 1 procs for 979 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 = -197.733431885 -197.736184252 -197.736184252 Force two-norm initial, final = 0.6403 2.69345e-05 Force max component initial, final = 0.591329 2.24048e-05 Final line search alpha, max atom move = 1 2.24048e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.704 | 15.704 | 15.704 | 0.0 | 81.61 Neigh | 1.9749 | 1.9749 | 1.9749 | 0.0 | 10.26 Comm | 0.45662 | 0.45662 | 0.45662 | 0.0 | 2.37 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0046947 | 0.0046947 | 0.0046947 | 0.0 | 0.02 Other | | 1.102 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 396 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136329 -197.66577 -197.66577 23.202982 -65.073354 -14.992181 149.67448 -197.66577 0 1136400 -197.66784 -197.66784 -4.2970926 3.3148951 -7.6045258 -8.6016472 -197.66784 0 1136500 -197.66793 -197.66793 -3.1799323 -3.9957661 -4.7104348 -0.83359593 -197.66793 0 1136600 -197.66795 -197.66795 1.7868336 1.5092209 0.90088586 2.950394 -197.66795 0 1136700 -197.66795 -197.66795 -0.8798683 -0.38512787 -0.73589263 -1.5185844 -197.66795 0 1136800 -197.66796 -197.66796 0.041318761 0.013938999 0.3252877 -0.21527041 -197.66796 0 1136900 -197.66796 -197.66796 0.029174129 -0.057542971 0.019595736 0.12546962 -197.66796 0 1137000 -197.66796 -197.66796 -0.066507285 -0.046280583 -0.098673333 -0.054567938 -197.66796 0 1137100 -197.66796 -197.66796 0.014776834 0.021375539 0.0062214535 0.016733509 -197.66796 0 1137200 -197.66796 -197.66796 -0.007143558 -0.012396032 -0.00032107264 -0.0087135695 -197.66796 0 1137300 -197.66796 -197.66796 0.00017703293 0.00017750998 0.00010052145 0.00025306735 -197.66796 0 1137400 -197.66796 -197.66796 -1.2187448e-06 9.3945496e-06 -1.02629e-05 -2.7878844e-06 -197.66796 0 1137500 -197.66796 -197.66796 -2.4696209e-09 -7.9982967e-09 7.7330677e-09 -7.1436338e-09 -197.66796 0 1137549 -197.66796 -197.66796 2.4118949e-10 1.9210324e-09 -1.8774875e-12 -1.1955865e-09 -197.66796 0 Loop time of 23.0239 on 1 procs for 1220 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 = -197.665765873 -197.667955765 -197.667955765 Force two-norm initial, final = 0.538093 1.81256e-11 Force max component initial, final = 0.481151 6.1782e-12 Final line search alpha, max atom move = 1 6.1782e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 85.22 Neigh | 1.5979 | 1.5979 | 1.5979 | 0.0 | 6.94 Comm | 0.40085 | 0.40085 | 0.40085 | 0.0 | 1.74 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.09 Modify | 0.023466 | 0.023466 | 0.023466 | 0.0 | 0.10 Other | | 1.361 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 314 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137549 -197.6063 -197.6063 19.619013 -68.574473 -3.093253 130.52476 -197.6063 0 1137600 -197.60787 -197.60787 -0.91535898 0.85857878 -1.9597287 -1.6449271 -197.60787 0 1137700 -197.60792 -197.60792 3.3377624 3.7483317 0.91094007 5.3540153 -197.60792 0 1137800 -197.60792 -197.60792 0.16248892 0.10093453 0.23153822 0.154994 -197.60792 0 1137900 -197.60792 -197.60792 0.22564457 0.23585754 0.22284138 0.21823479 -197.60792 0 1138000 -197.60792 -197.60792 0.11030974 0.10476882 0.11175864 0.11440178 -197.60792 0 1138100 -197.60792 -197.60792 -0.011084994 -0.084491163 -0.043435554 0.094671736 -197.60792 0 1138200 -197.60792 -197.60792 -0.15545409 -0.18921495 -0.14601084 -0.13113647 -197.60792 0 1138300 -197.60792 -197.60792 0.0018300348 0.01454851 -0.012956599 0.003898193 -197.60792 0 1138400 -197.60792 -197.60792 4.6965863e-05 -5.4689849e-05 0.00016793986 2.7647573e-05 -197.60792 0 1138486 -197.60792 -197.60792 0.0017835543 0.0019895625 0.001563886 0.0017972143 -197.60792 0 Loop time of 16.9068 on 1 procs for 937 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 = -197.606298975 -197.607923659 -197.607923659 Force two-norm initial, final = 0.483513 1.00005e-05 Force max component initial, final = 0.419687 6.40015e-06 Final line search alpha, max atom move = 1 6.40015e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.014 | 15.014 | 15.014 | 0.0 | 88.81 Neigh | 0.57245 | 0.57245 | 0.57245 | 0.0 | 3.39 Comm | 0.30316 | 0.30316 | 0.30316 | 0.0 | 1.79 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 0.01 Other | | 1.014 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 1138486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138486 -197.55706 -197.55706 5.8104726 -70.947034 -8.6088695 96.987321 -197.55706 0 1138500 -197.55792 -197.55792 2.685062 3.2196667 1.8004377 3.0350817 -197.55792 0 1138600 -197.55801 -197.55801 1.7150283 -0.18575285 2.6843936 2.6464441 -197.55801 0 1138700 -197.55802 -197.55802 -0.13926746 -0.37105545 -1.0666074 1.0198605 -197.55802 0 1138800 -197.55802 -197.55802 0.095240462 0.014246847 -0.14073515 0.41220969 -197.55802 0 1138900 -197.55802 -197.55802 0.02931523 0.064955701 0.062581711 -0.039591723 -197.55802 0 1139000 -197.55802 -197.55802 0.041135275 0.036108758 -0.00099348689 0.088290553 -197.55802 0 1139100 -197.55802 -197.55802 -0.065079404 -0.085287891 -0.038244198 -0.071706122 -197.55802 0 1139200 -197.55802 -197.55802 0.012069479 -0.077569134 -0.0088918131 0.12266938 -197.55802 0 1139300 -197.55802 -197.55802 0.0032770237 0.0039089786 0.0016314359 0.0042906565 -197.55802 0 1139400 -197.55802 -197.55802 0.0012903033 0.0023669747 0.0004085213 0.0010954138 -197.55802 0 1139471 -197.55802 -197.55802 -5.5121194e-06 2.4682798e-06 6.9878435e-06 -2.5992481e-05 -197.55802 0 Loop time of 17.8811 on 1 procs for 985 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 = -197.557060913 -197.558024857 -197.558024857 Force two-norm initial, final = 0.394801 1.62554e-07 Force max component initial, final = 0.311921 8.35819e-08 Final line search alpha, max atom move = 1 8.35819e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.957 | 15.957 | 15.957 | 0.0 | 89.24 Neigh | 0.6231 | 0.6231 | 0.6231 | 0.0 | 3.48 Comm | 0.2538 | 0.2538 | 0.2538 | 0.0 | 1.42 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0023732 | 0.0023732 | 0.0023732 | 0.0 | 0.01 Other | | 1.044 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 125 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139471 -197.51945 -197.51945 9.0487151 -46.080597 -13.450808 86.677551 -197.51945 0 1139500 -197.52003 -197.52003 2.0668197 2.137168 1.6654863 2.3978047 -197.52003 0 1139600 -197.52007 -197.52007 -0.044974059 0.014561808 -0.15093442 0.0014504403 -197.52007 0 1139700 -197.52008 -197.52008 0.09641049 0.29653708 -0.19010736 0.18280176 -197.52008 0 1139800 -197.52008 -197.52008 -0.18350005 -0.29419176 -0.22433565 -0.031972747 -197.52008 0 1139900 -197.52008 -197.52008 -0.0010951794 -0.0027307062 -0.0001531313 -0.0004017006 -197.52008 0 1140000 -197.52008 -197.52008 -0.00037702145 -0.00028284669 -0.00095625735 0.00010803968 -197.52008 0 1140100 -197.52008 -197.52008 -7.2187479e-05 0.00039670901 -0.00024406504 -0.00036920641 -197.52008 0 1140200 -197.52008 -197.52008 -1.4697666e-05 -1.442802e-05 -1.4056007e-05 -1.5608972e-05 -197.52008 0 1140300 -197.52008 -197.52008 -9.1529033e-09 6.3479973e-08 -7.5348454e-08 -1.5590229e-08 -197.52008 0 1140400 -197.52008 -197.52008 5.4783358e-09 -1.6864434e-08 2.2628364e-09 3.1036605e-08 -197.52008 0 1140455 -197.52008 -197.52008 3.6906621e-09 4.4993768e-09 2.7613346e-09 3.8112749e-09 -197.52008 0 Loop time of 17.461 on 1 procs for 984 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 = -197.519446241 -197.520076517 -197.520076517 Force two-norm initial, final = 0.324284 2.60783e-11 Force max component initial, final = 0.278785 1.44748e-11 Final line search alpha, max atom move = 1 1.44748e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 90.12 Neigh | 0.3501 | 0.3501 | 0.3501 | 0.0 | 2.01 Comm | 0.47224 | 0.47224 | 0.47224 | 0.0 | 2.70 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.01 Other | | 0.9 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 1140455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140455 -197.49434 -197.49434 24.102943 -9.1476583 8.1541943 73.302294 -197.49434 0 1140500 -197.4947 -197.4947 0.50741136 -0.050588911 0.67248788 0.9003351 -197.4947 0 1140600 -197.49472 -197.49472 -0.096540795 -0.044232856 -0.11320764 -0.13218189 -197.49472 0 1140700 -197.49472 -197.49472 -0.04807842 0.15133668 -0.041911854 -0.25366008 -197.49472 0 1140800 -197.49472 -197.49472 -0.011505828 -0.0016528042 -0.010147685 -0.022716994 -197.49472 0 1140900 -197.49472 -197.49472 -0.00024480895 0.0012491946 -0.00081741652 -0.0011662049 -197.49472 0 1141000 -197.49472 -197.49472 -6.6225933e-05 0.0002320351 0.00017835833 -0.00060907123 -197.49472 0 1141049 -197.49472 -197.49472 9.8666459e-06 1.3336374e-05 1.2302661e-05 3.9609028e-06 -197.49472 0 Loop time of 10.6979 on 1 procs for 594 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 = -197.494335294 -197.494716289 -197.494716289 Force two-norm initial, final = 0.243054 6.06239e-08 Force max component initial, final = 0.235787 4.2907e-08 Final line search alpha, max atom move = 1 4.2907e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7265 | 9.7265 | 9.7265 | 0.0 | 90.92 Neigh | 0.29131 | 0.29131 | 0.29131 | 0.0 | 2.72 Comm | 0.22763 | 0.22763 | 0.22763 | 0.0 | 2.13 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.01 Other | | 0.4508 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1141049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141049 -197.48158 -197.48158 12.331773 -16.521578 -0.36990794 53.886804 -197.48158 0 1141100 -197.48171 -197.48171 -0.49593949 0.32965683 0.052753632 -1.8702289 -197.48171 0 1141200 -197.48172 -197.48172 -0.19794596 -0.26168286 -0.12771125 -0.20444378 -197.48172 0 1141300 -197.48172 -197.48172 -0.034456788 0.0014114729 -0.076342447 -0.028439391 -197.48172 0 1141400 -197.48172 -197.48172 -0.0038565631 0.001335349 -0.0057616882 -0.0071433501 -197.48172 0 1141500 -197.48172 -197.48172 -1.0939422e-06 -1.3078024e-05 1.4248978e-05 -4.4527809e-06 -197.48172 0 1141600 -197.48172 -197.48172 -6.3488453e-07 -1.5272735e-06 -3.7848705e-06 3.4074904e-06 -197.48172 0 1141700 -197.48172 -197.48172 6.8401821e-09 6.836388e-09 -8.4594803e-09 2.2143639e-08 -197.48172 0 1141800 -197.48172 -197.48172 4.1610067e-10 -2.7456695e-10 1.2944385e-09 2.2843049e-10 -197.48172 0 Loop time of 13.2413 on 1 procs for 751 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.481584837 -197.481719802 -197.481719802 Force two-norm initial, final = 0.182693 5.11535e-12 Force max component initial, final = 0.173365 4.16478e-12 Final line search alpha, max atom move = 1 4.16478e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.181 | 12.181 | 12.181 | 0.0 | 92.00 Neigh | 0.13587 | 0.13587 | 0.13587 | 0.0 | 1.03 Comm | 0.2418 | 0.2418 | 0.2418 | 0.0 | 1.83 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.6802 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 1141800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141800 -197.482 -197.482 -0.14466401 -1.3284421 1.5674474 -0.67299728 -197.482 0 1141900 -197.482 -197.482 -0.062600871 -0.16897905 0.13731115 -0.15613471 -197.482 0 1142000 -197.482 -197.482 0.11371558 0.26268904 0.073690598 0.0047670966 -197.482 0 1142100 -197.482 -197.482 0.0068756045 -0.012403952 -0.015245246 0.048276011 -197.482 0 1142200 -197.482 -197.482 -0.0001195558 -0.00010696277 -0.00015107316 -0.00010063149 -197.482 0 1142300 -197.482 -197.482 -2.6745115e-06 -6.8367392e-06 -7.9703204e-06 6.7835251e-06 -197.482 0 1142400 -197.482 -197.482 -6.9809404e-07 -3.1819236e-06 -8.0840525e-08 1.168482e-06 -197.482 0 1142500 -197.482 -197.482 -2.1516147e-07 -1.0513826e-06 5.9101056e-07 -1.8511232e-07 -197.482 0 1142600 -197.482 -197.482 2.3205852e-10 9.253306e-10 1.0343033e-10 -3.3258537e-10 -197.482 0 Loop time of 13.8546 on 1 procs for 800 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 = -197.481999949 -197.482004312 -197.482004312 Force two-norm initial, final = 0.00839006 8.69531e-12 Force max component initial, final = 0.00504325 2.97726e-12 Final line search alpha, max atom move = 1 2.97726e-12 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.826 | 12.826 | 12.826 | 0.0 | 92.57 Neigh | 0.044015 | 0.044015 | 0.044015 | 0.0 | 0.32 Comm | 0.22503 | 0.22503 | 0.22503 | 0.0 | 1.62 Output | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.15 Modify | 0.023482 | 0.023482 | 0.023482 | 0.0 | 0.17 Other | | 0.7157 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1142600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142600 -197.49539 -197.49539 5.6135685 23.001758 3.5392148 -9.7002671 -197.49539 0 1142700 -197.49547 -197.49547 1.4002941 0.22225616 1.1270792 2.8515471 -197.49547 0 1142800 -197.49547 -197.49547 -0.042314088 -0.065060973 -0.069891707 0.0080104168 -197.49547 0 1142900 -197.49547 -197.49547 -0.46061856 -0.42277388 -0.53549568 -0.42358613 -197.49547 0 1143000 -197.49547 -197.49547 0.0063414571 0.015536014 -0.037115176 0.040603533 -197.49547 0 1143100 -197.49547 -197.49547 0.0061405038 0.0056579573 0.0065613033 0.0062022507 -197.49547 0 1143200 -197.49547 -197.49547 0.002982741 0.0037302293 0.0089698813 -0.0037518876 -197.49547 0 1143300 -197.49547 -197.49547 -0.010853845 -0.00029534754 -0.014606454 -0.017659734 -197.49547 0 1143400 -197.49547 -197.49547 -2.8462807e-05 -3.3261391e-05 -2.3629539e-05 -2.849749e-05 -197.49547 0 1143500 -197.49547 -197.49547 -3.1464366e-07 -2.8550523e-07 -3.2316671e-07 -3.3525904e-07 -197.49547 0 1143600 -197.49547 -197.49547 -4.3275448e-10 -2.7140496e-10 -2.7144609e-10 -7.5541239e-10 -197.49547 0 1143700 -197.49547 -197.49547 -2.74583e-10 5.6351268e-10 -4.8853158e-10 -8.9873009e-10 -197.49547 0 1143733 -197.49547 -197.49547 -8.2761206e-10 -8.682585e-10 2.5772062e-11 -1.6403497e-09 -197.49547 0 Loop time of 19.9908 on 1 procs for 1133 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 = -197.495388323 -197.495470108 -197.495470108 Force two-norm initial, final = 0.0836533 6.0047e-12 Force max component initial, final = 0.0740079 5.27804e-12 Final line search alpha, max atom move = 1 5.27804e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.164 | 18.164 | 18.164 | 0.0 | 90.86 Neigh | 0.3785 | 0.3785 | 0.3785 | 0.0 | 1.89 Comm | 0.37251 | 0.37251 | 0.37251 | 0.0 | 1.86 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.08 Modify | 0.0026288 | 0.0026288 | 0.0026288 | 0.0 | 0.01 Other | | 1.057 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1143733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143733 -197.52095 -197.52095 -21.070147 23.435892 -6.6677865 -79.978545 -197.52095 0 1143800 -197.52136 -197.52136 -3.3489751 -5.7009349 -5.3847358 1.0387453 -197.52136 0 1143900 -197.5214 -197.5214 -1.8219066 -0.63504532 -0.224583 -4.6060915 -197.5214 0 1144000 -197.52141 -197.52141 -1.5569436 -2.6690685 -3.1272125 1.1254502 -197.52141 0 1144100 -197.52142 -197.52142 0.15626382 0.1913712 0.12854445 0.14887582 -197.52142 0 1144200 -197.52142 -197.52142 -0.29314698 -0.085706088 -0.49241991 -0.30131494 -197.52142 0 1144300 -197.52142 -197.52142 -0.03145853 0.0015973524 -0.07520882 -0.020764122 -197.52142 0 1144400 -197.52142 -197.52142 0.0073365977 0.020317511 -0.0088449503 0.010537232 -197.52142 0 1144500 -197.52142 -197.52142 -0.005776584 0.0017105005 -0.012942862 -0.0060973905 -197.52142 0 1144600 -197.52142 -197.52142 -0.0079212298 -0.01264703 -0.0091807798 -0.0019358798 -197.52142 0 1144700 -197.52142 -197.52142 -1.1740629e-05 -1.7574775e-05 6.1470297e-06 -2.3794142e-05 -197.52142 0 1144800 -197.52142 -197.52142 1.5213995e-06 -8.9479427e-07 1.5910593e-06 3.8679336e-06 -197.52142 0 1144801 -197.52142 -197.52142 -3.0291923e-05 -3.5679225e-05 -3.1228861e-05 -2.3967684e-05 -197.52142 0 Loop time of 20.6835 on 1 procs for 1068 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 = -197.520949592 -197.521420884 -197.521420884 Force two-norm initial, final = 0.272467 1.74173e-07 Force max component initial, final = 0.257336 1.14769e-07 Final line search alpha, max atom move = 1 1.14769e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.201 | 17.201 | 17.201 | 0.0 | 83.16 Neigh | 2.1565 | 2.1565 | 2.1565 | 0.0 | 10.43 Comm | 0.41319 | 0.41319 | 0.41319 | 0.0 | 2.00 Output | 0.016736 | 0.016736 | 0.016736 | 0.0 | 0.08 Modify | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.01 Other | | 0.8938 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 402 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144801 -197.55901 -197.55901 -14.722874 46.141491 9.412302 -99.722416 -197.55901 0 1144900 -197.55974 -197.55974 -0.48230271 0.24972608 0.63167959 -2.3283138 -197.55974 0 1145000 -197.55975 -197.55975 1.7665753 0.21317959 0.88688346 4.1996629 -197.55975 0 1145100 -197.55976 -197.55976 0.51677803 1.012475 0.93347814 -0.39561903 -197.55976 0 1145200 -197.55976 -197.55976 -0.027450343 -0.048944586 -0.070516249 0.037109806 -197.55976 0 1145300 -197.55976 -197.55976 0.0052582606 0.017286918 0.044834314 -0.04634645 -197.55976 0 1145400 -197.55976 -197.55976 -0.00035806046 -0.00071363155 -0.00081283578 0.00045228594 -197.55976 0 1145500 -197.55976 -197.55976 2.6376672e-06 9.0948847e-06 8.4036358e-06 -9.5855188e-06 -197.55976 0 1145600 -197.55976 -197.55976 -4.9011691e-09 -6.2428733e-08 -7.0748416e-08 1.1847364e-07 -197.55976 0 1145700 -197.55976 -197.55976 -1.6317545e-09 -7.8310229e-09 1.8699283e-09 1.0658312e-09 -197.55976 0 1145800 -197.55976 -197.55976 7.5058115e-11 -7.6265089e-10 3.80682e-10 6.0714324e-10 -197.55976 0 1145847 -197.55976 -197.55976 1.051221e-10 2.12162e-10 3.9171062e-10 -2.8850631e-10 -197.55976 0 Loop time of 19.2594 on 1 procs for 1046 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 = -197.559007905 -197.559759475 -197.559759475 Force two-norm initial, final = 0.359526 2.03224e-12 Force max component initial, final = 0.320794 1.25992e-12 Final line search alpha, max atom move = 1 1.25992e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.678 | 16.678 | 16.678 | 0.0 | 86.60 Neigh | 1.0439 | 1.0439 | 1.0439 | 0.0 | 5.42 Comm | 0.43076 | 0.43076 | 0.43076 | 0.0 | 2.24 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.12 Other | | 1.083 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 222 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145847 -197.60806 -197.60806 -19.512637 51.787415 11.353515 -121.67884 -197.60806 0 1145900 -197.60915 -197.60915 1.9946806 -3.9992145 0.0014185868 9.9818377 -197.60915 0 1146000 -197.60921 -197.60921 -0.85227378 -0.30091606 -0.11560834 -2.1402969 -197.60921 0 1146100 -197.60921 -197.60921 -0.010455902 -0.17966333 -0.069374293 0.21766992 -197.60921 0 1146200 -197.60921 -197.60921 -0.076225171 0.11254775 -0.45982329 0.11860002 -197.60921 0 1146300 -197.60921 -197.60921 0.095451624 -0.20687035 0.18469682 0.3085284 -197.60921 0 1146400 -197.60921 -197.60921 0.0032948406 0.072780839 -0.016206087 -0.04669023 -197.60921 0 1146500 -197.60921 -197.60921 -6.8148979e-05 -0.00013601215 3.1564262e-05 -9.999905e-05 -197.60921 0 1146516 -197.60921 -197.60921 0.0002422803 0.00034045802 0.00052073675 -0.00013435387 -197.60921 0 Loop time of 12.4974 on 1 procs for 669 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 = -197.608056127 -197.609209981 -197.609209981 Force two-norm initial, final = 0.43359 2.05727e-06 Force max component initial, final = 0.391359 1.67464e-06 Final line search alpha, max atom move = 1 1.67464e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 86.90 Neigh | 0.78133 | 0.78133 | 0.78133 | 0.0 | 6.25 Comm | 0.30235 | 0.30235 | 0.30235 | 0.0 | 2.42 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.01 Other | | 0.5513 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146516 -197.66659 -197.66659 -32.388775 53.782548 -5.4507188 -145.49815 -197.66659 0 1146600 -197.66829 -197.66829 -8.2112493 -15.116552 -5.0838671 -4.4333289 -197.66829 0 1146700 -197.66832 -197.66832 0.2063831 0.37584742 0.27733357 -0.034031698 -197.66832 0 1146800 -197.66832 -197.66832 0.058932852 0.25146827 0.15849938 -0.23316909 -197.66832 0 1146900 -197.66832 -197.66832 -0.3717953 -0.23625249 -0.55776697 -0.32136643 -197.66832 0 1147000 -197.66832 -197.66832 -0.022894434 -0.020007124 -0.014421606 -0.034254572 -197.66832 0 1147044 -197.66832 -197.66832 -0.007093448 -0.0089929761 -0.0030368245 -0.0092505435 -197.66832 0 Loop time of 9.91036 on 1 procs for 528 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 = -197.66659217 -197.668323429 -197.668323429 Force two-norm initial, final = 0.507784 4.27664e-05 Force max component initial, final = 0.46789 2.97505e-05 Final line search alpha, max atom move = 1 2.97505e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5545 | 8.5545 | 8.5545 | 0.0 | 86.32 Neigh | 0.59624 | 0.59624 | 0.59624 | 0.0 | 6.02 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 1.16 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.01 Other | | 0.6427 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 134 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 : 1147044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147044 -197.73322 -197.73322 -20.331587 63.451506 29.699838 -154.14611 -197.73322 0 1147100 -197.73516 -197.73516 -7.4850739 10.370672 -30.613588 -2.2123058 -197.73516 0 1147200 -197.73532 -197.73532 9.3394966 7.0026635 4.0380044 16.977822 -197.73532 0 1147300 -197.73534 -197.73534 -0.087708035 -0.13069311 -0.19100686 0.058575872 -197.73534 0 1147400 -197.73534 -197.73534 0.075179709 0.035861244 0.11947703 0.070200849 -197.73534 0 1147500 -197.73534 -197.73534 0.020999337 0.033522828 -0.00051273019 0.029987912 -197.73534 0 1147600 -197.73534 -197.73534 0.012475935 -0.004105742 0.027565543 0.013968005 -197.73534 0 1147700 -197.73534 -197.73534 -0.0011143048 -0.0011711383 -0.00154726 -0.00062451616 -197.73534 0 1147701 -197.73534 -197.73534 6.664711e-05 0.0011706317 -0.00082910232 -0.00014158804 -197.73534 0 Loop time of 12.6006 on 1 procs for 657 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 = -197.733222518 -197.73534408 -197.73534408 Force two-norm initial, final = 0.55403 4.64782e-06 Force max component initial, final = 0.495574 3.7618e-06 Final line search alpha, max atom move = 1 3.7618e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 85.10 Neigh | 0.86202 | 0.86202 | 0.86202 | 0.0 | 6.84 Comm | 0.30425 | 0.30425 | 0.30425 | 0.0 | 2.41 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.01 Other | | 0.7088 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 203 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147701 -197.80617 -197.80617 -19.671388 70.702819 44.472353 -174.18934 -197.80617 0 1147800 -197.8087 -197.8087 -10.285427 -9.3513231 -2.2884618 -19.216495 -197.8087 0 1147900 -197.80878 -197.80878 2.5179207 3.8141902 3.3587379 0.38083403 -197.80878 0 1148000 -197.80879 -197.80879 -0.094310499 -0.12180049 -0.11196288 -0.049168125 -197.80879 0 1148100 -197.8088 -197.8088 -0.031656412 -0.12342155 0.11328514 -0.084832827 -197.8088 0 1148200 -197.8088 -197.8088 0.00022709314 0.096755327 -0.016452294 -0.079621754 -197.8088 0 1148300 -197.8088 -197.8088 -0.034561081 -0.039289972 -0.013214611 -0.051178661 -197.8088 0 1148400 -197.8088 -197.8088 -0.011946882 -0.0013543255 -0.0071629714 -0.027323349 -197.8088 0 1148500 -197.8088 -197.8088 -0.00093776611 0.018183235 0.00037082455 -0.021367358 -197.8088 0 1148600 -197.8088 -197.8088 -5.760669e-06 -3.8804532e-05 -6.3881301e-06 2.7910655e-05 -197.8088 0 1148700 -197.8088 -197.8088 -4.4051511e-06 -6.2947107e-05 -3.1590878e-05 8.1322532e-05 -197.8088 0 1148800 -197.8088 -197.8088 -6.403708e-07 -4.4162598e-07 -9.1151285e-07 -5.6797355e-07 -197.8088 0 1148900 -197.8088 -197.8088 -8.0898079e-09 -1.4286687e-08 -5.717401e-09 -4.2653352e-09 -197.8088 0 1148936 -197.8088 -197.8088 -3.1655953e-09 -2.7934924e-09 -8.2457105e-09 1.5424168e-09 -197.8088 0 Loop time of 23.4026 on 1 procs for 1235 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 = -197.806170209 -197.808796509 -197.808796509 Force two-norm initial, final = 0.631038 2.91499e-11 Force max component initial, final = 0.559878 2.64968e-11 Final line search alpha, max atom move = 1 2.64968e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.115 | 20.115 | 20.115 | 0.0 | 85.95 Neigh | 1.583 | 1.583 | 1.583 | 0.0 | 6.76 Comm | 0.52331 | 0.52331 | 0.52331 | 0.0 | 2.24 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.023546 | 0.023546 | 0.023546 | 0.0 | 0.10 Other | | 1.158 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 326 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148936 -197.88398 -197.88398 -39.696889 57.468381 20.366425 -196.92547 -197.88398 0 1149000 -197.88719 -197.88719 22.991642 22.690987 15.969839 30.3141 -197.88719 0 1149100 -197.88747 -197.88747 3.1673116 3.6740167 5.1283582 0.69955993 -197.88747 0 1149200 -197.88748 -197.88748 0.13042481 0.093980823 0.087242053 0.21005155 -197.88748 0 1149300 -197.88748 -197.88748 0.066799894 0.069691657 0.073471976 0.057236048 -197.88748 0 1149400 -197.88748 -197.88748 -0.17628679 -0.25747131 -0.17923395 -0.09215513 -197.88748 0 1149500 -197.88748 -197.88748 0.00010750011 0.00067690503 -0.00031884748 -3.5557219e-05 -197.88748 0 1149600 -197.88748 -197.88748 -5.2186573e-06 -1.4164397e-06 -8.7987455e-06 -5.4407866e-06 -197.88748 0 1149700 -197.88748 -197.88748 1.5832823e-07 1.3363377e-07 1.8602575e-07 1.5532518e-07 -197.88748 0 1149800 -197.88748 -197.88748 2.1007953e-09 2.4169888e-09 -1.886557e-09 5.7719541e-09 -197.88748 0 1149889 -197.88748 -197.88748 -8.9359606e-11 3.1458591e-10 -2.0248963e-10 -3.801751e-10 -197.88748 0 Loop time of 17.0967 on 1 procs for 953 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 = -197.883983968 -197.887484798 -197.887484798 Force two-norm initial, final = 0.673557 3.07911e-12 Force max component initial, final = 0.63283 1.22193e-12 Final line search alpha, max atom move = 1 1.22193e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.478 | 14.478 | 14.478 | 0.0 | 84.68 Neigh | 1.3236 | 1.3236 | 1.3236 | 0.0 | 7.74 Comm | 0.37921 | 0.37921 | 0.37921 | 0.0 | 2.22 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0023944 | 0.0023944 | 0.0023944 | 0.0 | 0.01 Other | | 0.9136 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 250 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149889 -197.96555 -197.96555 -38.139622 48.333818 24.027928 -186.78061 -197.96555 0 1149900 -197.96792 -197.96792 57.875912 68.954135 78.37283 26.300769 -197.96792 0 1150000 -197.96874 -197.96874 1.0794664 3.9833229 4.0279848 -4.7729084 -197.96874 0 1150100 -197.9688 -197.9688 -1.9926737 -3.0514812 -3.6919557 0.76541583 -197.9688 0 1150200 -197.96882 -197.96882 -0.67537949 -0.82514927 -0.73496036 -0.46602882 -197.96882 0 1150300 -197.96882 -197.96882 0.0048973581 -0.030068748 -0.010825206 0.055586029 -197.96882 0 1150400 -197.96882 -197.96882 0.003833771 0.012897795 0.013132833 -0.014529315 -197.96882 0 1150500 -197.96882 -197.96882 0.050613565 0.071668712 0.03552144 0.044650543 -197.96882 0 1150600 -197.96882 -197.96882 3.4005007e-05 -0.00011302426 9.9128835e-05 0.00011591044 -197.96882 0 1150700 -197.96882 -197.96882 3.1465782e-06 2.606121e-05 -6.0728497e-07 -1.6014191e-05 -197.96882 0 1150800 -197.96882 -197.96882 -9.7326971e-07 -1.2622712e-06 -1.1946079e-06 -4.6293002e-07 -197.96882 0 1150819 -197.96882 -197.96882 1.4162532e-07 -2.9037973e-06 8.3031478e-06 -4.9744745e-06 -197.96882 0 Loop time of 17.0862 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.965551365 -197.9688224 -197.9688224 Force two-norm initial, final = 0.636388 3.27219e-08 Force max component initial, final = 0.599958 2.66615e-08 Final line search alpha, max atom move = 1 2.66615e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.349 | 14.349 | 14.349 | 0.0 | 83.98 Neigh | 1.6059 | 1.6059 | 1.6059 | 0.0 | 9.40 Comm | 0.44619 | 0.44619 | 0.44619 | 0.0 | 2.61 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0023546 | 0.0023546 | 0.0023546 | 0.0 | 0.01 Other | | 0.6824 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 338 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150819 -198.045 -198.045 -37.190631 36.72736 30.72925 -179.0285 -198.045 0 1150900 -198.04785 -198.04785 -2.7304135 -1.8896219 -0.67008616 -5.6315324 -198.04785 0 1151000 -198.04794 -198.04794 -0.28046156 -1.0808826 -0.40619566 0.64569359 -198.04794 0 1151100 -198.04794 -198.04794 0.29025987 0.46351547 0.50549112 -0.09822697 -198.04794 0 1151200 -198.04794 -198.04794 -0.038221617 -0.06304783 -0.055860643 0.0042436207 -198.04794 0 1151300 -198.04794 -198.04794 -0.0029856606 -0.0045026143 -0.0019053432 -0.0025490244 -198.04794 0 1151400 -198.04794 -198.04794 -0.00010425593 0.00056220971 0.0024497813 -0.0033247588 -198.04794 0 1151500 -198.04794 -198.04794 6.9687151e-06 1.1729732e-05 5.2644691e-06 3.911944e-06 -198.04794 0 1151600 -198.04794 -198.04794 -5.4645353e-09 -5.5886348e-09 -6.8521741e-09 -3.952797e-09 -198.04794 0 1151700 -198.04794 -198.04794 -2.2405257e-09 -2.6084547e-09 -6.4066293e-09 2.2935068e-09 -198.04794 0 1151738 -198.04794 -198.04794 -8.7039841e-10 -4.5539389e-10 -5.0089697e-10 -1.6549044e-09 -198.04794 0 Loop time of 16.1328 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.04499645 -198.047941246 -198.047941246 Force two-norm initial, final = 0.606678 6.31437e-12 Force max component initial, final = 0.574863 5.31521e-12 Final line search alpha, max atom move = 1 5.31521e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 86.08 Neigh | 0.97935 | 0.97935 | 0.97935 | 0.0 | 6.07 Comm | 0.29622 | 0.29622 | 0.29622 | 0.0 | 1.84 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.01 Other | | 0.9677 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151738 -198.11753 -198.11753 -37.029308 20.525198 34.957247 -166.57037 -198.11753 0 1151800 -198.1198 -198.1198 -15.695115 -10.817816 -22.836511 -13.431018 -198.1198 0 1151900 -198.11996 -198.11996 6.6581772 7.3616537 10.404549 2.2083286 -198.11996 0 1152000 -198.12001 -198.12001 2.3383148 3.6087259 4.1580551 -0.75183667 -198.12001 0 1152100 -198.12005 -198.12005 -2.1658524 -1.6000217 -1.4512604 -3.4462751 -198.12005 0 1152200 -198.12006 -198.12006 0.010151746 0.42304147 0.062821336 -0.45540757 -198.12006 0 1152300 -198.12006 -198.12006 -0.31122211 -0.24483167 -0.30837663 -0.38045802 -198.12006 0 1152400 -198.12006 -198.12006 0.029099428 -0.056559629 -0.01988258 0.16374049 -198.12006 0 1152500 -198.12006 -198.12006 -0.00060663324 0.0091216262 -0.0038868756 -0.0070546504 -198.12006 0 1152600 -198.12006 -198.12006 0.0004117007 0.00011131256 0.00032094505 0.00080284449 -198.12006 0 1152700 -198.12006 -198.12006 -2.2781916e-07 -5.5646395e-06 -5.6659147e-07 5.4477735e-06 -198.12006 0 1152774 -198.12006 -198.12006 -4.455219e-07 -6.8587625e-06 9.3338927e-06 -3.8116959e-06 -198.12006 0 Loop time of 19.8809 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.117525445 -198.120058809 -198.120058809 Force two-norm initial, final = 0.560788 4.1663e-08 Force max component initial, final = 0.534718 2.99533e-08 Final line search alpha, max atom move = 1 2.99533e-08 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.167 | 16.167 | 16.167 | 0.0 | 81.32 Neigh | 2.3091 | 2.3091 | 2.3091 | 0.0 | 11.61 Comm | 0.46528 | 0.46528 | 0.46528 | 0.0 | 2.34 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.023034 | 0.023034 | 0.023034 | 0.0 | 0.12 Other | | 0.9164 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 550 Dangerous builds = 460 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152774 -198.17945 -198.17945 -38.458994 -10.169155 37.057376 -142.2652 -198.17945 0 1152800 -198.18087 -198.18087 -9.9518994 -5.7083551 -2.3438572 -21.803486 -198.18087 0 1152900 -198.18123 -198.18123 -6.0161679 -7.489863 -7.9560401 -2.6026004 -198.18123 0 1153000 -198.18129 -198.18129 2.3405877 -1.3978916 -0.97610125 9.3957558 -198.18129 0 1153100 -198.18133 -198.18133 1.3014614 0.69543239 0.75219907 2.4567527 -198.18133 0 1153200 -198.18134 -198.18134 0.16239014 0.44673333 0.4655561 -0.42511901 -198.18134 0 1153300 -198.18134 -198.18134 0.11055562 -0.048578501 0.024154577 0.35609079 -198.18134 0 1153400 -198.18134 -198.18134 -0.068124937 -0.051663747 -0.1071999 -0.045511167 -198.18134 0 1153500 -198.18134 -198.18134 -0.017788605 -0.043802187 0.017347096 -0.026910724 -198.18134 0 1153600 -198.18134 -198.18134 -4.9619343e-06 -2.0311014e-05 -2.5902229e-05 3.1327441e-05 -198.18134 0 1153700 -198.18134 -198.18134 -5.4735299e-08 6.6628183e-07 -8.0631261e-07 -2.4175116e-08 -198.18134 0 1153800 -198.18134 -198.18134 -4.0523541e-10 -9.8274134e-10 2.6289768e-08 -2.6522733e-08 -198.18134 0 1153900 -198.18134 -198.18134 4.9703358e-09 1.5584084e-09 -5.4852932e-09 1.8837892e-08 -198.18134 0 1154000 -198.18134 -198.18134 -6.1857799e-10 -1.1122702e-09 5.1085253e-10 -1.2543163e-09 -198.18134 0 1154100 -198.18134 -198.18134 7.0337523e-10 7.1836602e-10 6.8979909e-10 7.0196058e-10 -198.18134 0 1154111 -198.18134 -198.18134 -3.8569382e-10 1.161865e-10 -1.1350393e-09 -1.382286e-10 -198.18134 0 Loop time of 24.4576 on 1 procs for 1337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179453299 -198.18134182 -198.18134182 Force two-norm initial, final = 0.48192 3.76605e-12 Force max component initial, final = 0.45658 3.64134e-12 Final line search alpha, max atom move = 1 3.64134e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.254 | 20.254 | 20.254 | 0.0 | 82.81 Neigh | 2.3952 | 2.3952 | 2.3952 | 0.0 | 9.79 Comm | 0.58575 | 0.58575 | 0.58575 | 0.0 | 2.39 Output | 0.020935 | 0.020935 | 0.020935 | 0.0 | 0.09 Modify | 0.003386 | 0.003386 | 0.003386 | 0.0 | 0.01 Other | | 1.198 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23262 ave 23262 max 23262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23262 Ave neighs/atom = 200.534 Neighbor list builds = 484 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154111 -198.2271 -198.2271 -20.298487 -15.306373 56.089358 -101.67845 -198.2271 0 1154200 -198.22808 -198.22808 -4.3315543 -3.5928744 -4.8773026 -4.524486 -198.22808 0 1154300 -198.22812 -198.22812 2.5414912 3.7120795 3.8059913 0.10640271 -198.22812 0 1154400 -198.22813 -198.22813 -0.48976075 -0.51850654 -0.57847225 -0.37230346 -198.22813 0 1154500 -198.22813 -198.22813 -0.14785746 -0.085654414 -0.27108425 -0.086833721 -198.22813 0 1154600 -198.22813 -198.22813 -0.004731316 0.0052004062 0.0029061531 -0.022300507 -198.22813 0 1154700 -198.22814 -198.22814 -0.00074264436 -0.069689501 0.018682815 0.048778753 -198.22814 0 1154800 -198.22814 -198.22814 -0.00011739133 -0.0031094821 -0.0034402017 0.0061975097 -198.22814 0 1154900 -198.22814 -198.22814 -0.0020727422 -0.0017362335 -0.0018225157 -0.0026594776 -198.22814 0 1155000 -198.22814 -198.22814 -1.9651358e-06 -1.749905e-06 -1.419783e-06 -2.7257195e-06 -198.22814 0 1155071 -198.22814 -198.22814 -3.0973559e-07 -2.3310707e-07 1.2076916e-06 -1.9037914e-06 -198.22814 0 Loop time of 17.8608 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227096225 -198.228135024 -198.228135024 Force two-norm initial, final = 0.382113 8.13529e-09 Force max component initial, final = 0.326241 6.10953e-09 Final line search alpha, max atom move = 1 6.10953e-09 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 81.34 Neigh | 1.9501 | 1.9501 | 1.9501 | 0.0 | 10.92 Comm | 0.44646 | 0.44646 | 0.44646 | 0.0 | 2.50 Output | 0.016605 | 0.016605 | 0.016605 | 0.0 | 0.09 Modify | 0.0024576 | 0.0024576 | 0.0024576 | 0.0 | 0.01 Other | | 0.9164 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 Neighbor list builds = 396 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155071 -198.25766 -198.25766 -13.044129 -37.083778 62.918579 -64.967187 -198.25766 0 1155100 -198.25804 -198.25804 2.177304 6.2662802 3.3037594 -3.0381275 -198.25804 0 1155200 -198.25811 -198.25811 -5.1354791 -5.0455352 -7.1863265 -3.1745756 -198.25811 0 1155300 -198.25812 -198.25812 0.11243022 -0.021399649 0.070202803 0.2884875 -198.25812 0 1155400 -198.25812 -198.25812 -0.19841123 -0.15110744 -0.026191168 -0.41793508 -198.25812 0 1155500 -198.25812 -198.25812 0.008891878 0.0022168523 0.0077459164 0.016712865 -198.25812 0 1155586 -198.25812 -198.25812 7.0531433e-05 0.0011320236 0.00045732941 -0.0013777587 -198.25812 0 Loop time of 9.26907 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257658244 -198.258121175 -198.258121175 Force two-norm initial, final = 0.316774 7.18506e-06 Force max component initial, final = 0.208424 4.42057e-06 Final line search alpha, max atom move = 1 4.42057e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0911 | 8.0911 | 8.0911 | 0.0 | 87.29 Neigh | 0.54895 | 0.54895 | 0.54895 | 0.0 | 5.92 Comm | 0.19151 | 0.19151 | 0.19151 | 0.0 | 2.07 Output | 0.020561 | 0.020561 | 0.020561 | 0.0 | 0.22 Modify | 0.017519 | 0.017519 | 0.017519 | 0.0 | 0.19 Other | | 0.3995 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23321 ave 23321 max 23321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23321 Ave neighs/atom = 201.043 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155586 -198.27096 -198.27096 -5.6468914 -56.597223 67.771107 -28.114558 -198.27096 0 1155600 -198.27109 -198.27109 -2.9656244 2.3358118 -8.5119832 -2.7207017 -198.27109 0 1155700 -198.27111 -198.27111 -0.35591416 -0.57142714 -0.1702347 -0.32608065 -198.27111 0 1155800 -198.27111 -198.27111 0.038525601 0.24281628 0.059532747 -0.18677223 -198.27111 0 1155900 -198.27111 -198.27111 0.12979112 -0.083081002 0.022000795 0.45045356 -198.27111 0 1156000 -198.27111 -198.27111 -0.034146226 -0.025580007 -0.036050122 -0.040808548 -198.27111 0 1156100 -198.27111 -198.27111 -0.00082143176 -0.0032958798 -0.00052382872 0.0013554132 -198.27111 0 1156179 -198.27111 -198.27111 4.0489148e-05 2.1478977e-05 0.00011707245 -1.7083983e-05 -198.27111 0 Loop time of 10.0305 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.270961779 -198.271106634 -198.271106634 Force two-norm initial, final = 0.297957 1.81375e-06 Force max component initial, final = 0.217402 4.6652e-07 Final line search alpha, max atom move = 1 4.6652e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0434 | 9.0434 | 9.0434 | 0.0 | 90.16 Neigh | 0.2273 | 0.2273 | 0.2273 | 0.0 | 2.27 Comm | 0.20074 | 0.20074 | 0.20074 | 0.0 | 2.00 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.5573 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 54 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 : 1156179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156179 -198.26859 -198.26859 1.1799235 -71.714665 69.976352 5.2780825 -198.26859 0 1156200 -198.26867 -198.26867 0.31219051 -0.30849368 -0.29562846 1.5406937 -198.26867 0 1156300 -198.26867 -198.26867 -0.42290515 -0.58827125 -0.39523171 -0.2852125 -198.26867 0 1156400 -198.26867 -198.26867 0.12767285 0.1834973 0.23433719 -0.034815946 -198.26867 0 1156500 -198.26867 -198.26867 0.019741952 -0.027796324 -0.023637763 0.11065994 -198.26867 0 1156600 -198.26867 -198.26867 -0.04007174 -0.034726927 -0.031285804 -0.054202489 -198.26867 0 1156700 -198.26867 -198.26867 0.00010203082 -9.9798958e-06 0.0002596006 5.6471758e-05 -198.26867 0 1156708 -198.26867 -198.26867 8.2604371e-06 -0.00013943272 0.00022709644 -6.2882402e-05 -198.26867 0 Loop time of 8.7192 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.268586653 -198.268670991 -198.268670991 Force two-norm initial, final = 0.321933 1.9401e-06 Force max component initial, final = 0.230044 7.28244e-07 Final line search alpha, max atom move = 1 7.28244e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.124 | 8.124 | 8.124 | 0.0 | 93.17 Neigh | 0.023641 | 0.023641 | 0.023641 | 0.0 | 0.27 Comm | 0.15738 | 0.15738 | 0.15738 | 0.0 | 1.80 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.25 Other | | 0.3924 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23089 ave 23089 max 23089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23089 Ave neighs/atom = 199.043 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 : 1156708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156708 -198.25414 -198.25414 6.3956621 -90.248375 77.735448 31.699913 -198.25414 0 1156800 -198.25434 -198.25434 -0.74850387 -1.1524653 -0.23528669 -0.85775965 -198.25434 0 1156900 -198.25434 -198.25434 -0.42591794 -0.50854276 -0.11045728 -0.65875376 -198.25434 0 1157000 -198.25434 -198.25434 0.086600101 0.36661701 0.14251572 -0.24933242 -198.25434 0 1157100 -198.25434 -198.25434 0.10360584 -0.095564889 0.25436628 0.15201613 -198.25434 0 1157200 -198.25434 -198.25434 -0.0012767477 -0.028515802 -0.013072378 0.037757936 -198.25434 0 1157300 -198.25434 -198.25434 0.00016464385 0.00051359309 -0.00036469311 0.00034503155 -198.25434 0 1157400 -198.25434 -198.25434 1.4536281e-06 4.4180375e-07 2.1637358e-06 1.7553447e-06 -198.25434 0 1157500 -198.25434 -198.25434 6.5824143e-08 7.7968065e-08 7.8008309e-08 4.1496057e-08 -198.25434 0 1157600 -198.25434 -198.25434 -1.9037647e-09 -7.395777e-09 1.0523869e-09 6.3209613e-10 -198.25434 0 1157700 -198.25434 -198.25434 -3.4535956e-09 -5.7620605e-09 -4.143688e-09 -4.5503824e-10 -198.25434 0 1157800 -198.25434 -198.25434 -1.1332691e-09 -1.2406865e-09 -1.7900406e-09 -3.6908027e-10 -198.25434 0 1157852 -198.25434 -198.25434 3.6257931e-09 7.9561811e-09 5.2779119e-09 -2.3567137e-09 -198.25434 0 Loop time of 18.946 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.254138039 -198.254342541 -198.254342541 Force two-norm initial, final = 0.396003 3.18143e-11 Force max component initial, final = 0.289498 2.55333e-11 Final line search alpha, max atom move = 1 2.55333e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.468 | 17.468 | 17.468 | 0.0 | 92.20 Neigh | 0.11658 | 0.11658 | 0.11658 | 0.0 | 0.62 Comm | 0.36082 | 0.36082 | 0.36082 | 0.0 | 1.90 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.023137 | 0.023137 | 0.023137 | 0.0 | 0.12 Other | | 0.9773 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157852 -198.23189 -198.23189 3.724539 -97.206903 65.027548 43.352972 -198.23189 0 1157900 -198.23219 -198.23219 -1.9172374 -1.1053387 -2.310571 -2.3358026 -198.23219 0 1158000 -198.2322 -198.2322 -1.0998022 -0.73984969 -0.42863503 -2.1309219 -198.2322 0 1158100 -198.2322 -198.2322 -0.097854571 -0.044578991 -0.06606859 -0.18291613 -198.2322 0 1158200 -198.2322 -198.2322 0.025015779 0.021006695 0.026521307 0.027519334 -198.2322 0 1158300 -198.2322 -198.2322 0.0028288974 0.00078248648 0.0013651601 0.0063390456 -198.2322 0 1158400 -198.2322 -198.2322 -3.1491885e-05 -0.00014896426 -0.00045032363 0.00050481223 -198.2322 0 1158500 -198.2322 -198.2322 -0.00018006092 -0.0003242443 -0.00042113999 0.00020520152 -198.2322 0 1158600 -198.2322 -198.2322 2.567167e-09 4.3387014e-06 3.3238167e-06 -7.6548166e-06 -198.2322 0 1158689 -198.2322 -198.2322 -1.0293574e-07 -1.344517e-07 1.7184829e-07 -3.4620382e-07 -198.2322 0 Loop time of 14.019 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.231892053 -198.232204628 -198.232204628 Force two-norm initial, final = 0.401493 2.06276e-09 Force max component initial, final = 0.311831 1.11049e-09 Final line search alpha, max atom move = 1 1.11049e-09 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.642 | 12.642 | 12.642 | 0.0 | 90.18 Neigh | 0.19654 | 0.19654 | 0.19654 | 0.0 | 1.40 Comm | 0.3099 | 0.3099 | 0.3099 | 0.0 | 2.21 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.01 Other | | 0.8682 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 1158689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158689 -198.20545 -198.20545 11.766028 -82.053669 58.318441 59.033313 -198.20545 0 1158700 -198.20577 -198.20577 16.690356 32.724031 8.8424808 8.504558 -198.20577 0 1158800 -198.20584 -198.20584 -0.94097741 -3.7202117 -1.927726 2.8250055 -198.20584 0 1158900 -198.20585 -198.20585 -0.0028239194 -0.002570531 -0.044464618 0.038563391 -198.20585 0 1159000 -198.20585 -198.20585 -0.1954041 -0.065072908 -0.26825522 -0.25288417 -198.20585 0 1159100 -198.20585 -198.20585 -0.0039141964 -0.020836603 -0.0082799435 0.017373957 -198.20585 0 1159200 -198.20585 -198.20585 -0.00040753048 -0.00033956677 -0.00047375159 -0.00040927309 -198.20585 0 1159207 -198.20585 -198.20585 2.1301197e-05 2.2485551e-05 9.0700607e-06 3.2347978e-05 -198.20585 0 Loop time of 8.94117 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 = -198.205448518 -198.205845908 -198.205845908 Force two-norm initial, final = 0.376548 1.57458e-07 Force max component initial, final = 0.263237 1.03765e-07 Final line search alpha, max atom move = 1 1.03765e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8128 | 7.8128 | 7.8128 | 0.0 | 87.38 Neigh | 0.35365 | 0.35365 | 0.35365 | 0.0 | 3.96 Comm | 0.26796 | 0.26796 | 0.26796 | 0.0 | 3.00 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.5052 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1159207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159207 -198.17808 -198.17808 15.547744 -66.299815 51.285122 61.657926 -198.17808 0 1159300 -198.17846 -198.17846 -1.2726652 -1.687194 -0.018945505 -2.111856 -198.17846 0 1159400 -198.17847 -198.17847 -0.18919875 -0.32920297 -0.077637189 -0.16075608 -198.17847 0 1159500 -198.17847 -198.17847 -0.052688469 -0.002094905 -0.21308068 0.057110183 -198.17847 0 1159600 -198.17847 -198.17847 0.00091844835 0.0086795724 -0.019473415 0.013549188 -198.17847 0 1159700 -198.17847 -198.17847 0.00018186922 0.0002364162 0.00029223648 1.6954982e-05 -198.17847 0 1159800 -198.17847 -198.17847 -2.4427637e-05 -9.8964553e-06 -4.5667869e-05 -1.7718587e-05 -198.17847 0 1159900 -198.17847 -198.17847 -7.647733e-07 -4.2724719e-06 -2.3371709e-06 4.315323e-06 -198.17847 0 1160000 -198.17847 -198.17847 1.8481639e-08 -1.1097811e-07 1.2499214e-07 4.1430884e-08 -198.17847 0 1160048 -198.17847 -198.17847 1.6019239e-10 9.8974084e-10 -5.9818734e-10 8.9023666e-11 -198.17847 0 Loop time of 14.112 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178079847 -198.178474291 -198.178474291 Force two-norm initial, final = 0.336416 8.25813e-12 Force max component initial, final = 0.212712 3.17662e-12 Final line search alpha, max atom move = 1 3.17662e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 90.67 Neigh | 0.23786 | 0.23786 | 0.23786 | 0.0 | 1.69 Comm | 0.26392 | 0.26392 | 0.26392 | 0.0 | 1.87 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0020554 | 0.0020554 | 0.0020554 | 0.0 | 0.01 Other | | 0.8122 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1160048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160048 -198.15357 -198.15357 20.381587 -43.008777 41.916721 62.236816 -198.15357 0 1160100 -198.15389 -198.15389 -2.6226237 -1.7223932 -3.3328958 -2.8125821 -198.15389 0 1160200 -198.15391 -198.15391 -0.024177633 0.51696498 0.48875237 -1.0782503 -198.15391 0 1160300 -198.15391 -198.15391 -0.66689076 -0.43272521 -0.68640605 -0.88154103 -198.15391 0 1160400 -198.15391 -198.15391 -0.0010500848 0.0011121061 -0.013448086 0.0091857258 -198.15391 0 1160500 -198.15391 -198.15391 -0.0013724944 -0.00042070168 -0.00079373903 -0.0029030424 -198.15391 0 1160600 -198.15391 -198.15391 0.0007264222 0.00033755555 0.0011502072 0.00069150382 -198.15391 0 1160700 -198.15391 -198.15391 -0.00022235312 -0.00010002047 -0.00045466797 -0.00011237091 -198.15391 0 1160800 -198.15391 -198.15391 1.711604e-07 -1.5939049e-07 6.908337e-07 -1.7962009e-08 -198.15391 0 1160900 -198.15391 -198.15391 -3.3187811e-09 6.6772383e-11 -9.1484064e-09 -8.7470925e-10 -198.15391 0 1160932 -198.15391 -198.15391 -1.5512483e-10 -1.0183864e-09 9.5292105e-11 4.5771979e-10 -198.15391 0 Loop time of 15.1198 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.153572683 -198.153913937 -198.153913937 Force two-norm initial, final = 0.280147 5.22044e-12 Force max component initial, final = 0.199696 3.26865e-12 Final line search alpha, max atom move = 1 3.26865e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 87.98 Neigh | 0.52223 | 0.52223 | 0.52223 | 0.0 | 3.45 Comm | 0.28459 | 0.28459 | 0.28459 | 0.0 | 1.88 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.15 Other | | 0.9877 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 112 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 : 1160932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160932 -198.13501 -198.13501 14.500662 -35.972621 29.858617 49.615991 -198.13501 0 1161000 -198.13521 -198.13521 -0.74601298 -1.9481704 -0.0050616956 -0.2848068 -198.13521 0 1161100 -198.13522 -198.13522 0.14094123 -1.006842 0.2620875 1.1675782 -198.13522 0 1161200 -198.13522 -198.13522 -0.22895755 -0.096578874 -0.29674939 -0.29354438 -198.13522 0 1161300 -198.13522 -198.13522 0.16336959 -0.25380926 0.34742792 0.39649011 -198.13522 0 1161400 -198.13522 -198.13522 0.00047873032 -0.034068936 -0.021936954 0.057442082 -198.13522 0 1161500 -198.13522 -198.13522 0.0051486625 0.0083837288 -0.00080395593 0.0078662146 -198.13522 0 1161600 -198.13522 -198.13522 -0.0061094176 -0.00095703413 -0.0093628216 -0.0080083969 -198.13522 0 1161677 -198.13522 -198.13522 -0.00060340463 -0.0057616629 -0.0030677267 0.0070191757 -198.13522 0 Loop time of 12.5556 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135006663 -198.135220525 -198.135220525 Force two-norm initial, final = 0.220795 3.27865e-05 Force max component initial, final = 0.15922 2.25238e-05 Final line search alpha, max atom move = 1 2.25238e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 89.29 Neigh | 0.28408 | 0.28408 | 0.28408 | 0.0 | 2.26 Comm | 0.31053 | 0.31053 | 0.31053 | 0.0 | 2.47 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.022139 | 0.022139 | 0.022139 | 0.0 | 0.18 Other | | 0.7275 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 1161677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161677 -198.12438 -198.12438 10.538577 -19.356541 17.241887 33.730385 -198.12438 0 1161700 -198.12446 -198.12446 -1.9664133 -1.0436683 2.9112168 -7.7667883 -198.12446 0 1161800 -198.12447 -198.12447 -0.029925213 -0.2526906 -0.046762293 0.20967725 -198.12447 0 1161900 -198.12447 -198.12447 0.5225172 0.69122152 0.71361023 0.16271985 -198.12447 0 1162000 -198.12447 -198.12447 -0.14320123 -0.010997731 -0.016042057 -0.40256391 -198.12447 0 1162100 -198.12447 -198.12447 -0.0076862107 -0.087056802 0.029279649 0.034718521 -198.12447 0 1162200 -198.12447 -198.12447 -0.00018718256 0.0018065099 -0.0010095782 -0.0013584794 -198.12447 0 1162300 -198.12447 -198.12447 -8.6777879e-06 -1.6017787e-05 5.2154854e-05 -6.217043e-05 -198.12447 0 1162304 -198.12447 -198.12447 -3.3627502e-06 2.7764036e-06 -5.5349246e-05 4.2484592e-05 -198.12447 0 Loop time of 10.562 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124376274 -198.124470444 -198.124470444 Force two-norm initial, final = 0.13789 2.33967e-07 Force max component initial, final = 0.108252 1.77637e-07 Final line search alpha, max atom move = 1 1.77637e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6472 | 9.6472 | 9.6472 | 0.0 | 91.34 Neigh | 0.25374 | 0.25374 | 0.25374 | 0.0 | 2.40 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 2.26 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.01 Other | | 0.4202 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1162304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162304 -198.12113 -198.12113 -10.742905 -30.162316 0.27882206 -2.3452221 -198.12113 0 1162400 -198.12114 -198.12114 0.11343134 0.13303162 0.075196325 0.13206607 -198.12114 0 1162500 -198.12114 -198.12114 0.048440599 0.065289846 0.077200764 0.0028311882 -198.12114 0 1162600 -198.12114 -198.12114 0.076604259 0.085614006 0.17756636 -0.033367588 -198.12114 0 1162700 -198.12114 -198.12114 -0.0039993454 -0.019581527 0.015983105 -0.0083996143 -198.12114 0 1162800 -198.12114 -198.12114 -0.023750918 -0.033529414 -0.010567333 -0.027156007 -198.12114 0 1162900 -198.12114 -198.12114 -0.0055036415 -0.0082438964 0.0015822238 -0.0098492519 -198.12114 0 1163000 -198.12114 -198.12114 -0.0028895433 -0.012470138 0.0082801158 -0.0044786076 -198.12114 0 1163100 -198.12114 -198.12114 -1.6690448e-05 -2.727013e-05 -4.6888031e-05 2.4086818e-05 -198.12114 0 1163152 -198.12114 -198.12114 -2.1635349e-09 8.2375856e-10 -6.9670486e-09 -3.4731483e-10 -198.12114 0 Loop time of 13.9147 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 = -198.121132342 -198.121141307 -198.121141307 Force two-norm initial, final = 0.0972537 2.26798e-10 Force max component initial, final = 0.0968075 5.4419e-11 Final line search alpha, max atom move = 1 5.4419e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 92.40 Neigh | 0.065969 | 0.065969 | 0.065969 | 0.0 | 0.47 Comm | 0.19309 | 0.19309 | 0.19309 | 0.0 | 1.39 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 0.7956 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1163152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163152 -198.12579 -198.12579 6.8979437 13.795089 -6.012189 12.91093 -198.12579 0 1163200 -198.12581 -198.12581 0.25792127 -0.055984866 0.55404269 0.27570597 -198.12581 0 1163300 -198.12581 -198.12581 0.36196769 0.59437488 0.38239954 0.10912865 -198.12581 0 1163400 -198.12581 -198.12581 -0.096675396 0.16335108 -0.27073843 -0.18263884 -198.12581 0 1163500 -198.12581 -198.12581 0.13413563 0.29187988 0.020146011 0.090381002 -198.12581 0 1163600 -198.12581 -198.12581 -0.00037107607 -0.0011167142 0.00011642782 -0.00011294182 -198.12581 0 1163700 -198.12581 -198.12581 -0.00010458348 -0.00038968673 0.00010802531 -3.2089011e-05 -198.12581 0 Loop time of 9.03317 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125794196 -198.125809118 -198.125809118 Force two-norm initial, final = 0.0639396 1.92885e-06 Force max component initial, final = 0.0442732 1.25063e-06 Final line search alpha, max atom move = 1 1.25063e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3013 | 8.3013 | 8.3013 | 0.0 | 91.90 Neigh | 0.087075 | 0.087075 | 0.087075 | 0.0 | 0.96 Comm | 0.13816 | 0.13816 | 0.13816 | 0.0 | 1.53 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.01759 | 0.01759 | 0.01759 | 0.0 | 0.19 Other | | 0.4888 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1163700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163700 -198.13784 -198.13784 -8.3295594 15.273313 -21.938436 -18.323555 -198.13784 0 1163800 -198.13791 -198.13791 -0.037589569 0.29250924 -1.1207556 0.71547761 -198.13791 0 1163900 -198.13792 -198.13792 -0.22011082 -1.4559123 0.58724609 0.20833371 -198.13792 0 1164000 -198.13792 -198.13792 0.079698383 0.21268724 -0.046945957 0.073353865 -198.13792 0 1164100 -198.13792 -198.13792 -0.010438997 0.0036531357 -0.0072303288 -0.027739799 -198.13792 0 1164200 -198.13792 -198.13792 -0.028198914 -0.045282259 -0.057434424 0.018119942 -198.13792 0 1164300 -198.13792 -198.13792 -0.020614565 -0.040587857 -0.028940013 0.0076841729 -198.13792 0 1164400 -198.13792 -198.13792 0.052686164 0.05248532 0.059302129 0.046271044 -198.13792 0 1164500 -198.13792 -198.13792 -3.6049994e-05 0.0014265982 -0.0014572696 -7.7478541e-05 -198.13792 0 1164600 -198.13792 -198.13792 -1.1246247e-05 -2.0467831e-05 -1.5575704e-05 2.3047941e-06 -198.13792 0 1164700 -198.13792 -198.13792 1.8940344e-07 2.0652165e-08 4.1124813e-07 1.3631002e-07 -198.13792 0 1164800 -198.13792 -198.13792 -1.6097887e-08 -2.5164154e-08 -8.4588607e-09 -1.4670647e-08 -198.13792 0 1164900 -198.13792 -198.13792 5.4227308e-09 -1.0000359e-08 1.0769448e-08 1.5499104e-08 -198.13792 0 1164911 -198.13792 -198.13792 1.0965167e-09 1.8140111e-09 -7.8963158e-10 2.2651705e-09 -198.13792 0 Loop time of 20.0685 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137839602 -198.137917747 -198.137917747 Force two-norm initial, final = 0.105947 1.14619e-11 Force max component initial, final = 0.0704109 7.26996e-12 Final line search alpha, max atom move = 1 7.26996e-12 Iterations, force evaluations = 1211 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.498 | 18.498 | 18.498 | 0.0 | 92.17 Neigh | 0.17832 | 0.17832 | 0.17832 | 0.0 | 0.89 Comm | 0.29161 | 0.29161 | 0.29161 | 0.0 | 1.45 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.023226 | 0.023226 | 0.023226 | 0.0 | 0.12 Other | | 1.077 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 1164911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164911 -198.1578 -198.1578 -0.18676379 56.528093 -29.720792 -27.367592 -198.1578 0 1165000 -198.15798 -198.15798 -0.07262864 -1.119235 0.027814521 0.87353456 -198.15798 0 1165100 -198.15798 -198.15798 -1.0110634 -1.4128732 -1.2528409 -0.36747607 -198.15798 0 1165200 -198.15798 -198.15798 -0.090039745 0.31779617 -1.1954674 0.60755204 -198.15798 0 1165300 -198.15799 -198.15799 0.1164253 0.18000903 0.11794411 0.051322759 -198.15799 0 1165400 -198.15799 -198.15799 -0.0087853556 0.0090718006 0.011564364 -0.046992232 -198.15799 0 1165500 -198.15799 -198.15799 -0.0021525349 -0.0030728293 -0.0013325218 -0.0020522537 -198.15799 0 1165600 -198.15799 -198.15799 -4.5114391e-07 -3.3474119e-06 -2.2083297e-06 4.2023099e-06 -198.15799 0 1165617 -198.15799 -198.15799 -6.6444886e-08 1.8930022e-07 -2.636212e-07 -1.2501368e-07 -198.15799 0 Loop time of 11.8772 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.157802925 -198.157985501 -198.157985501 Force two-norm initial, final = 0.224602 1.0822e-08 Force max component initial, final = 0.181413 1.98565e-09 Final line search alpha, max atom move = 0.5 9.92824e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 89.87 Neigh | 0.23206 | 0.23206 | 0.23206 | 0.0 | 1.95 Comm | 0.28795 | 0.28795 | 0.28795 | 0.0 | 2.42 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.01 Other | | 0.6811 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1165617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165617 -198.1828 -198.1828 -11.425465 54.031698 -41.450434 -46.857659 -198.1828 0 1165700 -198.18309 -198.18309 1.6019104 2.6668108 5.2948705 -3.1559499 -198.18309 0 1165800 -198.18311 -198.18311 0.18041742 0.51131311 -0.019330216 0.049269362 -198.18311 0 1165900 -198.18311 -198.18311 -0.26293386 -0.053044692 -0.07628803 -0.65946884 -198.18311 0 1166000 -198.18311 -198.18311 0.20217977 0.10320298 -0.16186318 0.66519951 -198.18311 0 1166100 -198.18311 -198.18311 -0.1934927 -0.10501978 -0.05152092 -0.4239374 -198.18311 0 1166200 -198.18311 -198.18311 -0.02801518 0.01980416 0.0078349294 -0.11168463 -198.18311 0 1166300 -198.18311 -198.18311 -0.046527346 0.01108271 0.005099266 -0.15576401 -198.18311 0 1166400 -198.18311 -198.18311 -0.050796568 -0.065853707 -0.055914809 -0.030621189 -198.18311 0 1166500 -198.18311 -198.18311 -0.075043967 -0.10861592 -0.11106026 -0.0054557188 -198.18311 0 1166600 -198.18311 -198.18311 -0.035005378 -0.06425727 -0.056962764 0.016203901 -198.18311 0 1166700 -198.18311 -198.18311 0.0032252289 0.0044801742 0.0042655342 0.00092997842 -198.18311 0 1166800 -198.18311 -198.18311 -0.0004471433 -0.00059641325 -0.0004239055 -0.00032111115 -198.18311 0 1166885 -198.18311 -198.18311 -0.0031688174 -0.003838219 -0.0032172354 -0.002450998 -198.18311 0 Loop time of 21.2443 on 1 procs for 1268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182797697 -198.183108019 -198.183108019 Force two-norm initial, final = 0.267797 1.81184e-05 Force max component initial, final = 0.1734 1.23136e-05 Final line search alpha, max atom move = 1 1.23136e-05 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 90.91 Neigh | 0.41045 | 0.41045 | 0.41045 | 0.0 | 1.93 Comm | 0.4279 | 0.4279 | 0.4279 | 0.0 | 2.01 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.01 Other | | 1.089 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 1166885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166885 -198.21103 -198.21103 -9.9479313 68.324857 -51.41469 -46.753961 -198.21103 0 1166900 -198.21132 -198.21132 -14.008123 -11.449291 -21.785392 -8.7896857 -198.21132 0 1167000 -198.21137 -198.21137 -0.12416431 -0.036368119 -0.30034912 -0.035775701 -198.21137 0 1167100 -198.21137 -198.21137 -0.0023797031 0.37453086 0.084090433 -0.4657604 -198.21137 0 1167200 -198.21137 -198.21137 -0.036642268 0.067266579 -0.090380786 -0.086812598 -198.21137 0 1167300 -198.21137 -198.21137 0.039953391 -0.015783706 -0.067518072 0.20316195 -198.21137 0 1167400 -198.21137 -198.21137 0.0067730188 0.0094897532 0.0059633603 0.0048659429 -198.21137 0 1167500 -198.21137 -198.21137 6.0007569e-05 -7.9499854e-06 6.0070936e-05 0.00012790176 -198.21137 0 1167600 -198.21137 -198.21137 1.408226e-08 -1.8637141e-06 -1.3781241e-06 3.2840849e-06 -198.21137 0 1167700 -198.21137 -198.21137 -3.8768502e-09 1.2986374e-08 -1.5744373e-08 -8.8725512e-09 -198.21137 0 1167766 -198.21137 -198.21137 -1.6907373e-10 -4.2364479e-10 1.0600859e-10 -1.8958499e-10 -198.21137 0 Loop time of 14.7137 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 = -198.211025815 -198.211367044 -198.211367044 Force two-norm initial, final = 0.315126 1.94796e-12 Force max component initial, final = 0.219242 1.35892e-12 Final line search alpha, max atom move = 1 1.35892e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 90.97 Neigh | 0.23757 | 0.23757 | 0.23757 | 0.0 | 1.61 Comm | 0.29136 | 0.29136 | 0.29136 | 0.0 | 1.98 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.01 Other | | 0.7967 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 52 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 : 1167766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167766 -198.23803 -198.23803 -12.126263 79.781257 -58.480053 -57.679992 -198.23803 0 1167800 -198.23839 -198.23839 0.95683472 1.328053 3.3325735 -1.7901224 -198.23839 0 1167900 -198.23842 -198.23842 -0.011746654 -0.55658811 0.51889297 0.0024551728 -198.23842 0 1168000 -198.23842 -198.23842 0.048745591 0.068902507 -0.016570554 0.093904821 -198.23842 0 1168100 -198.23842 -198.23842 -0.00028618607 -0.059907566 0.050360779 0.0086882285 -198.23842 0 1168200 -198.23842 -198.23842 0.00068251273 0.0018797863 0.00093374902 -0.00076599708 -198.23842 0 1168262 -198.23842 -198.23842 2.8669923e-06 -1.9994261e-05 -1.3630479e-05 4.2225718e-05 -198.23842 0 Loop time of 8.41832 on 1 procs for 496 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 = -198.23803266 -198.238419922 -198.238419922 Force two-norm initial, final = 0.369455 1.99529e-07 Force max component initial, final = 0.255988 1.35499e-07 Final line search alpha, max atom move = 1 1.35499e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4806 | 7.4806 | 7.4806 | 0.0 | 88.86 Neigh | 0.28853 | 0.28853 | 0.28853 | 0.0 | 3.43 Comm | 0.15095 | 0.15095 | 0.15095 | 0.0 | 1.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.497 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 60 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 : 1168262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168262 -198.26027 -198.26027 -9.7394396 83.056302 -64.694025 -47.580596 -198.26027 0 1168300 -198.26056 -198.26056 -1.5165138 -1.044714 -1.8373623 -1.6674652 -198.26056 0 1168400 -198.26057 -198.26057 0.059164785 0.21019056 -0.17354959 0.14085339 -198.26057 0 1168500 -198.26057 -198.26057 0.0069316207 -0.026986347 0.064005503 -0.016224294 -198.26057 0 1168600 -198.26057 -198.26057 0.1041903 0.1603682 0.04668951 0.1055132 -198.26057 0 1168700 -198.26057 -198.26057 -0.00033897799 -0.00096035105 -0.00056786088 0.00051127797 -198.26057 0 1168800 -198.26057 -198.26057 -4.4338702e-05 0.00040882502 -0.00034023595 -0.00020160518 -198.26057 0 1168900 -198.26057 -198.26057 -6.8243179e-06 -6.041196e-06 -9.4686107e-06 -4.9631469e-06 -198.26057 0 1168967 -198.26057 -198.26057 -9.6565341e-09 -6.3668364e-09 -1.1035889e-08 -1.1566877e-08 -198.26057 0 Loop time of 11.757 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260271445 -198.260574836 -198.260574836 Force two-norm initial, final = 0.372086 5.49698e-10 Force max component initial, final = 0.266476 1.16402e-10 Final line search alpha, max atom move = 1 1.16402e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 90.78 Neigh | 0.19756 | 0.19756 | 0.19756 | 0.0 | 1.68 Comm | 0.18901 | 0.18901 | 0.18901 | 0.0 | 1.61 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 0.6956 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23098 ave 23098 max 23098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23098 Ave neighs/atom = 199.121 Neighbor list builds = 48 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 : 1168967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168967 -198.27376 -198.27376 -5.7356946 80.470851 -68.649417 -29.028517 -198.27376 0 1169000 -198.27392 -198.27392 -0.98509008 -2.1587876 0.83326943 -1.6297521 -198.27392 0 1169100 -198.27393 -198.27393 0.034851364 -0.26664027 0.51733083 -0.14613647 -198.27393 0 1169200 -198.27393 -198.27393 -0.01309533 -0.020027513 -0.0043278344 -0.014930643 -198.27393 0 1169300 -198.27393 -198.27393 -0.032260603 -0.039382302 -0.0087383863 -0.048661119 -198.27393 0 1169400 -198.27393 -198.27393 -0.0018084239 -0.0016580983 -0.0025359123 -0.0012312611 -198.27393 0 1169500 -198.27393 -198.27393 -1.4681461e-06 -2.0301987e-05 2.1385443e-05 -5.4878934e-06 -198.27393 0 1169600 -198.27393 -198.27393 -4.6943433e-07 -2.0431454e-07 -6.8811771e-07 -5.1587074e-07 -198.27393 0 1169700 -198.27393 -198.27393 -1.2132615e-08 -9.1209173e-09 -1.4852905e-08 -1.2424021e-08 -198.27393 0 1169800 -198.27393 -198.27393 -3.5366059e-10 -2.4033049e-10 -2.6074048e-09 1.7867536e-09 -198.27393 0 1169900 -198.27393 -198.27393 1.3201887e-10 -2.9543859e-10 -2.1506121e-10 9.0655643e-10 -198.27393 0 1169984 -198.27393 -198.27393 2.4838635e-10 1.3259143e-10 2.2014415e-10 3.9242347e-10 -198.27393 0 Loop time of 16.831 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273762155 -198.273933497 -198.273933497 Force two-norm initial, final = 0.352483 2.14323e-12 Force max component initial, final = 0.258165 1.25903e-12 Final line search alpha, max atom move = 1 1.25903e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.423 | 15.423 | 15.423 | 0.0 | 91.64 Neigh | 0.17209 | 0.17209 | 0.17209 | 0.0 | 1.02 Comm | 0.28957 | 0.28957 | 0.28957 | 0.0 | 1.72 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0022731 | 0.0022731 | 0.0022731 | 0.0 | 0.01 Other | | 0.9432 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169984 -198.27472 -198.27472 -0.18246941 71.723203 -69.993007 -2.2776036 -198.27472 0 1170000 -198.2748 -198.2748 -0.24637607 -0.13786255 -0.05572753 -0.54553812 -198.2748 0 1170100 -198.2748 -198.2748 -0.0028195377 -0.084737706 -0.52249845 0.59877754 -198.2748 0 1170200 -198.2748 -198.2748 -0.049321019 0.041486194 -0.22914552 0.039696266 -198.2748 0 1170300 -198.2748 -198.2748 -0.28720542 -0.3404422 -0.29685527 -0.22431878 -198.2748 0 1170400 -198.2748 -198.2748 0.00017466469 -0.0045870624 0.016511912 -0.011400855 -198.2748 0 1170490 -198.2748 -198.2748 -0.00077599242 -0.002558477 0.010835444 -0.010604944 -198.2748 0 Loop time of 8.32253 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.274720205 -198.27480291 -198.27480291 Force two-norm initial, final = 0.321643 4.95791e-05 Force max component initial, final = 0.230093 3.4772e-05 Final line search alpha, max atom move = 1 3.4772e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7484 | 7.7484 | 7.7484 | 0.0 | 93.10 Neigh | 0.0048568 | 0.0048568 | 0.0048568 | 0.0 | 0.06 Comm | 0.086664 | 0.086664 | 0.086664 | 0.0 | 1.04 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.01738 | 0.01738 | 0.01738 | 0.0 | 0.21 Other | | 0.465 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 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 : 1170490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170490 -198.26015 -198.26015 6.6239324 57.151045 -68.555119 31.275871 -198.26015 0 1170500 -198.26027 -198.26027 -9.0205455 -5.3111068 -13.303371 -8.4471586 -198.26027 0 1170600 -198.2603 -198.2603 0.72683029 0.14313103 1.5449027 0.49245712 -198.2603 0 1170700 -198.2603 -198.2603 -0.26842474 0.014873766 -0.53268977 -0.28745821 -198.2603 0 1170800 -198.26031 -198.26031 -0.62077663 -0.50613933 -0.5666347 -0.78955586 -198.26031 0 1170900 -198.26031 -198.26031 0.029121607 0.10515889 -0.048810212 0.031016142 -198.26031 0 1171000 -198.26031 -198.26031 0.0091668503 0.014791887 0.013923948 -0.0012152833 -198.26031 0 1171100 -198.26031 -198.26031 7.0619678e-05 -0.0016729658 0.0015599833 0.00032484154 -198.26031 0 1171179 -198.26031 -198.26031 -0.00038468757 -0.00082425615 -0.00019743242 -0.00013237415 -198.26031 0 Loop time of 11.4256 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260145973 -198.260306875 -198.260306875 Force two-norm initial, final = 0.304224 2.80952e-06 Force max component initial, final = 0.219929 2.6437e-06 Final line search alpha, max atom move = 1 2.6437e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 90.56 Neigh | 0.17626 | 0.17626 | 0.17626 | 0.0 | 1.54 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 1.32 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Other | | 0.75 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23321 ave 23321 max 23321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23321 Ave neighs/atom = 201.043 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171179 -198.22848 -198.22848 14.151768 37.905012 -64.508261 69.058552 -198.22848 0 1171200 -198.22891 -198.22891 1.2706337 1.5113527 1.0591805 1.241368 -198.22891 0 1171300 -198.22898 -198.22898 0.0060881519 -0.023175367 0.072129296 -0.030689473 -198.22898 0 1171400 -198.22898 -198.22898 0.061827292 0.079591154 0.18726799 -0.081377266 -198.22898 0 1171500 -198.22898 -198.22898 -0.045747309 -0.033652593 -0.084845098 -0.018744237 -198.22898 0 1171600 -198.22898 -198.22898 0.0067217482 0.0094478085 -0.003207323 0.013924759 -198.22898 0 1171700 -198.22898 -198.22898 -4.8168618e-05 -3.2198052e-05 0.0055922183 -0.0057045261 -198.22898 0 1171800 -198.22898 -198.22898 6.0212528e-05 -0.00025285073 0.00044907211 -1.5583787e-05 -198.22898 0 1171802 -198.22898 -198.22898 3.0222622e-07 4.5892908e-05 -5.018883e-05 5.2026013e-06 -198.22898 0 Loop time of 10.4664 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228477091 -198.228979045 -198.228979045 Force two-norm initial, final = 0.330113 3.39469e-07 Force max component initial, final = 0.221553 1.61073e-07 Final line search alpha, max atom move = 1 1.61073e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4512 | 9.4512 | 9.4512 | 0.0 | 90.30 Neigh | 0.23111 | 0.23111 | 0.23111 | 0.0 | 2.21 Comm | 0.23704 | 0.23704 | 0.23704 | 0.0 | 2.26 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.5454 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23334 ave 23334 max 23334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23334 Ave neighs/atom = 201.155 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 : 1171802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171802 -198.18001 -198.18001 21.694877 15.884808 -58.290669 107.49049 -198.18001 0 1171900 -198.18108 -198.18108 2.8186628 3.6379305 -0.83415652 5.6522145 -198.18108 0 1172000 -198.18111 -198.18111 -3.7802702 -3.4648554 -2.8890327 -4.9869225 -198.18111 0 1172100 -198.18112 -198.18112 0.66452528 0.38453951 0.97467553 0.6343608 -198.18112 0 1172200 -198.18112 -198.18112 -0.0523975 -0.13736409 -0.061786766 0.041958358 -198.18112 0 1172300 -198.18112 -198.18112 0.0052752595 0.032734628 0.021534091 -0.038442941 -198.18112 0 1172400 -198.18112 -198.18112 0.0020471783 -0.0030657772 -0.0018315908 0.011038903 -198.18112 0 1172500 -198.18112 -198.18112 -0.011449919 0.004756341 -0.00065597582 -0.038450122 -198.18112 0 1172597 -198.18112 -198.18112 -0.00022551664 -0.00071041841 0.00082752044 -0.00079365195 -198.18112 0 Loop time of 13.964 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180009938 -198.1811176 -198.1811176 Force two-norm initial, final = 0.402378 6.74171e-06 Force max component initial, final = 0.344879 2.656e-06 Final line search alpha, max atom move = 1 2.656e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 87.60 Neigh | 0.95776 | 0.95776 | 0.95776 | 0.0 | 6.86 Comm | 0.21524 | 0.21524 | 0.21524 | 0.0 | 1.54 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.16 Other | | 0.5356 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 190 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172597 -198.11728 -198.11728 25.162328 0.72237942 -48.284462 123.04906 -198.11728 0 1172600 -198.11762 -198.11762 20.281048 -105.88277 75.764258 90.961654 -198.11762 0 1172700 -198.11919 -198.11919 0.82073845 -6.4907554 -5.3949329 14.347904 -198.11919 0 1172800 -198.11924 -198.11924 -0.99612317 -2.0354539 -2.6607832 1.7078676 -198.11924 0 1172900 -198.11925 -198.11925 -0.015860583 -0.14609323 0.21134383 -0.11283235 -198.11925 0 1173000 -198.11925 -198.11925 -0.0076691797 0.055898697 0.046910113 -0.12581635 -198.11925 0 1173100 -198.11925 -198.11925 0.032432771 0.050816984 0.05209824 -0.0056169123 -198.11925 0 1173200 -198.11925 -198.11925 0.037742764 0.023230779 0.027785324 0.062212188 -198.11925 0 1173300 -198.11925 -198.11925 -0.14578975 -0.084374356 -0.2217761 -0.13121878 -198.11925 0 1173400 -198.11925 -198.11925 -0.00010174022 -0.00023255645 7.1481602e-07 -7.3379021e-05 -198.11925 0 1173500 -198.11925 -198.11925 -4.2143278e-06 -3.5268402e-07 -3.6384339e-06 -8.6518655e-06 -198.11925 0 1173600 -198.11925 -198.11925 -4.4252513e-07 -6.8433528e-07 -1.763901e-06 1.1206608e-06 -198.11925 0 1173610 -198.11925 -198.11925 -5.7174497e-07 -1.826692e-06 7.3934676e-07 -6.2788964e-07 -198.11925 0 Loop time of 17.7429 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.11728444 -198.119246765 -198.119246765 Force two-norm initial, final = 0.434903 7.3343e-09 Force max component initial, final = 0.394852 5.86352e-09 Final line search alpha, max atom move = 1 5.86352e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.17 | 15.17 | 15.17 | 0.0 | 85.50 Neigh | 1.1323 | 1.1323 | 1.1323 | 0.0 | 6.38 Comm | 0.40824 | 0.40824 | 0.40824 | 0.0 | 2.30 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0022757 | 0.0022757 | 0.0022757 | 0.0 | 0.01 Other | | 1.03 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 235 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173610 -198.04437 -198.04437 24.033727 -30.46088 -45.851465 148.41353 -198.04437 0 1173700 -198.04672 -198.04672 0.9499596 3.9435556 -0.53616732 -0.55750944 -198.04672 0 1173800 -198.04679 -198.04679 -0.018334427 0.18034845 -0.16353626 -0.071815474 -198.04679 0 1173900 -198.04679 -198.04679 -0.18027562 -0.445601 -0.52694992 0.43172407 -198.04679 0 1174000 -198.04679 -198.04679 0.084360115 0.15315653 0.06018978 0.039734035 -198.04679 0 1174100 -198.04679 -198.04679 -0.084948217 -0.11116655 -0.11273004 -0.030948064 -198.04679 0 1174200 -198.04679 -198.04679 0.11462314 0.17878624 0.16708088 -0.0019976812 -198.04679 0 1174300 -198.04679 -198.04679 0.073868229 0.11383275 0.14340047 -0.03562853 -198.04679 0 1174400 -198.04679 -198.04679 -0.00027119838 -0.0008286224 0.0008390009 -0.00082397363 -198.04679 0 1174500 -198.04679 -198.04679 -4.0860857e-05 6.8367214e-05 -0.00021767145 2.6721669e-05 -198.04679 0 1174600 -198.04679 -198.04679 -1.8605228e-06 -9.6025006e-06 6.3045947e-06 -2.2836624e-06 -198.04679 0 1174700 -198.04679 -198.04679 -3.0214909e-08 -1.9736311e-08 -3.8749049e-08 -3.2159367e-08 -198.04679 0 1174800 -198.04679 -198.04679 -2.8583702e-08 -5.1109261e-08 -1.8654998e-08 -1.5986846e-08 -198.04679 0 1174900 -198.04679 -198.04679 -5.5889098e-10 1.3358072e-09 3.166134e-10 -3.3290935e-09 -198.04679 0 1174902 -198.04679 -198.04679 -2.1176386e-10 -8.2841221e-10 -2.0096864e-11 2.1321749e-10 -198.04679 0 Loop time of 21.8678 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.044370737 -198.046794835 -198.046794835 Force two-norm initial, final = 0.520441 3.34402e-12 Force max component initial, final = 0.476372 2.66005e-12 Final line search alpha, max atom move = 1 2.66005e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 89.51 Neigh | 0.65491 | 0.65491 | 0.65491 | 0.0 | 2.99 Comm | 0.34772 | 0.34772 | 0.34772 | 0.0 | 1.59 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.11 Other | | 1.267 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 158 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174902 -197.9649 -197.9649 42.371909 -30.813379 -30.331721 188.26083 -197.9649 0 1175000 -197.96793 -197.96793 -3.2728533 -2.9095342 -2.4413785 -4.4676471 -197.96793 0 1175100 -197.96801 -197.96801 2.1473058 3.7595633 3.835882 -1.1535278 -197.96801 0 1175200 -197.96803 -197.96803 -0.30385933 0.0079545488 0.028870425 -0.94840297 -197.96803 0 1175300 -197.96803 -197.96803 -0.013883556 -0.14122939 0.11179348 -0.012214762 -197.96803 0 1175400 -197.96803 -197.96803 -0.027851337 0.037343148 0.086156569 -0.20705373 -197.96803 0 1175500 -197.96803 -197.96803 0.10097661 0.14231101 0.14015891 0.020459914 -197.96803 0 1175600 -197.96803 -197.96803 0.1151551 0.17214786 0.18689108 -0.01357365 -197.96803 0 1175700 -197.96803 -197.96803 -0.0077610878 -0.0054364557 -0.0081259294 -0.0097208783 -197.96803 0 1175800 -197.96803 -197.96803 -0.0056077763 -0.0016140504 -0.0049229384 -0.01028634 -197.96803 0 1175876 -197.96803 -197.96803 -8.8007547e-05 0.00039292451 -0.00014071204 -0.00051623512 -197.96803 0 Loop time of 17.824 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964903731 -197.968034077 -197.968034077 Force two-norm initial, final = 0.633182 2.52539e-06 Force max component initial, final = 0.604414 1.65704e-06 Final line search alpha, max atom move = 1 1.65704e-06 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.757 | 14.757 | 14.757 | 0.0 | 82.79 Neigh | 1.7339 | 1.7339 | 1.7339 | 0.0 | 9.73 Comm | 0.4116 | 0.4116 | 0.4116 | 0.0 | 2.31 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.01 Other | | 0.9187 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 379 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175876 -197.88387 -197.88387 52.546398 -40.273426 -20.988106 218.90073 -197.88387 0 1175900 -197.88704 -197.88704 -15.734583 -23.434366 -0.76004681 -23.009336 -197.88704 0 1176000 -197.88745 -197.88745 -0.62229368 -1.2966378 -4.5782909 4.0080477 -197.88745 0 1176100 -197.88748 -197.88748 -0.21297421 -0.22845854 -0.20145904 -0.20900507 -197.88748 0 1176200 -197.88748 -197.88748 -0.090945264 -0.40615559 -0.30542856 0.43874836 -197.88748 0 1176300 -197.88748 -197.88748 -0.071484949 -0.09580043 -0.11265947 -0.0059949453 -197.88748 0 1176400 -197.88748 -197.88748 0.069595952 0.072803334 0.081227846 0.054756674 -197.88748 0 1176500 -197.88748 -197.88748 -0.070617319 -0.05269049 -0.061928233 -0.097233235 -197.88748 0 1176600 -197.88748 -197.88748 0.0059742165 -0.056169954 0.048979734 0.02511287 -197.88748 0 1176700 -197.88748 -197.88748 0.00042219032 0.00011263858 0.00056493895 0.00058899343 -197.88748 0 1176800 -197.88748 -197.88748 0.00024885269 0.00024184392 0.00036182089 0.00014289327 -197.88748 0 1176900 -197.88748 -197.88748 2.2038197e-06 2.8677801e-05 8.6845135e-07 -2.2934793e-05 -197.88748 0 1176951 -197.88748 -197.88748 3.0453934e-06 5.2978267e-06 6.5101859e-07 3.187335e-06 -197.88748 0 Loop time of 18.6242 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883874177 -197.887478491 -197.887478491 Force two-norm initial, final = 0.730424 2.0018e-08 Force max component initial, final = 0.702996 1.70237e-08 Final line search alpha, max atom move = 1 1.70237e-08 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.325 | 16.325 | 16.325 | 0.0 | 87.66 Neigh | 0.82867 | 0.82867 | 0.82867 | 0.0 | 4.45 Comm | 0.46401 | 0.46401 | 0.46401 | 0.0 | 2.49 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 0.01 Other | | 1.003 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 196 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176951 -197.80532 -197.80532 42.801263 -54.367312 -19.560018 202.33112 -197.80532 0 1177000 -197.80858 -197.80858 -9.5735444 -12.291135 3.1047983 -19.534296 -197.80858 0 1177100 -197.8087 -197.8087 2.5881855 5.8292285 3.2048082 -1.2694802 -197.8087 0 1177200 -197.80873 -197.80873 2.9598644 4.3773026 7.3507146 -2.848424 -197.80873 0 1177300 -197.80874 -197.80874 0.19535268 0.29708599 0.29089842 -0.0019263748 -197.80874 0 1177400 -197.80874 -197.80874 -0.078119723 -0.086303027 0.114345 -0.26240114 -197.80874 0 1177500 -197.80874 -197.80874 0.0065399297 0.0027669169 0.0046925436 0.012160329 -197.80874 0 1177600 -197.80874 -197.80874 0.0044921908 0.0047670521 0.0063811477 0.0023283725 -197.80874 0 1177700 -197.80874 -197.80874 0.00031540682 0.00011612849 -6.5012418e-06 0.0008365932 -197.80874 0 1177800 -197.80874 -197.80874 5.1263587e-07 -3.2070795e-07 8.4646657e-07 1.012149e-06 -197.80874 0 1177900 -197.80874 -197.80874 6.3015769e-10 8.9458468e-10 6.1370656e-10 3.8218182e-10 -197.80874 0 1177921 -197.80874 -197.80874 6.7654151e-11 2.4756551e-10 6.9192867e-11 -1.1379592e-10 -197.80874 0 Loop time of 17.4715 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.805324193 -197.808738251 -197.808738251 Force two-norm initial, final = 0.688433 2.62487e-12 Force max component initial, final = 0.650025 7.95816e-13 Final line search alpha, max atom move = 1 7.95816e-13 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 83.04 Neigh | 1.5237 | 1.5237 | 1.5237 | 0.0 | 8.72 Comm | 0.44417 | 0.44417 | 0.44417 | 0.0 | 2.54 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 0.01 Other | | 0.9918 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 310 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177921 -197.82111 -197.82111 -14.358685 -2.6543805 -0.26219266 -40.159483 -197.82111 0 1178000 -197.82122 -197.82122 -2.7795839 -1.2397763 -5.5754197 -1.5235557 -197.82122 0 1178100 -197.82123 -197.82123 0.84536809 1.6835447 0.93889631 -0.08633674 -197.82123 0 1178200 -197.82123 -197.82123 0.19835785 0.0089274123 -0.081478485 0.66762464 -197.82123 0 1178300 -197.82123 -197.82123 0.18453892 0.35278033 0.0067609086 0.19407553 -197.82123 0 1178400 -197.82123 -197.82123 -0.04991239 -0.0031056847 -0.039334268 -0.10729722 -197.82123 0 1178500 -197.82123 -197.82123 0.15209521 0.16035659 0.26731274 0.028616292 -197.82123 0 1178600 -197.82123 -197.82123 0.0059824479 -0.0042584794 0.0078032885 0.014402535 -197.82123 0 1178700 -197.82123 -197.82123 6.326004e-05 6.2163063e-05 6.097268e-05 6.6644378e-05 -197.82123 0 1178800 -197.82123 -197.82123 3.4794156e-07 2.2902827e-07 -1.6457145e-07 9.7936785e-07 -197.82123 0 1178900 -197.82123 -197.82123 -3.4505999e-08 -3.4597408e-08 -5.2762009e-08 -1.6158581e-08 -197.82123 0 1179000 -197.82123 -197.82123 -1.6317192e-09 3.9156812e-09 -6.6920343e-09 -2.1188043e-09 -197.82123 0 1179006 -197.82123 -197.82123 -4.1628815e-09 -1.5567667e-08 -6.0895676e-09 9.1685907e-09 -197.82123 0 Loop time of 18.1242 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.821110681 -197.821232977 -197.821232977 Force two-norm initial, final = 0.131185 6.15368e-11 Force max component initial, final = 0.129066 5.00249e-11 Final line search alpha, max atom move = 1 5.00249e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.46 | 16.46 | 16.46 | 0.0 | 90.82 Neigh | 0.30837 | 0.30837 | 0.30837 | 0.0 | 1.70 Comm | 0.31537 | 0.31537 | 0.31537 | 0.0 | 1.74 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.10 Other | | 1.021 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 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 : 1179006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179006 -197.74545 -197.74545 40.069872 -56.693677 -6.0018683 182.90516 -197.74545 0 1179100 -197.74816 -197.74816 -4.5587647 -1.7176223 -10.740991 -1.217681 -197.74816 0 1179200 -197.74822 -197.74822 1.1553308 -1.1729748 0.98443677 3.6545303 -197.74822 0 1179300 -197.74822 -197.74822 -0.31195241 -0.22321317 -0.21617554 -0.49646853 -197.74822 0 1179400 -197.74822 -197.74822 -0.069466202 -0.088286744 0.072346031 -0.19245789 -197.74822 0 1179500 -197.74822 -197.74822 0.052643144 -0.010310848 -0.015345029 0.18358531 -197.74822 0 1179600 -197.74822 -197.74822 0.068819809 -0.0046174296 -0.015033717 0.22611057 -197.74822 0 1179700 -197.74822 -197.74822 0.060102423 -0.0010457833 0.0012439232 0.18010913 -197.74822 0 1179800 -197.74822 -197.74822 0.0028192613 -0.0019564883 0.010927934 -0.00051366184 -197.74822 0 1179900 -197.74822 -197.74822 0.0020494832 -0.0089517018 -0.041993694 0.057093845 -197.74822 0 1180000 -197.74822 -197.74822 -8.2532733e-07 2.8296723e-06 1.173058e-05 -1.7036234e-05 -197.74822 0 1180100 -197.74822 -197.74822 2.7250129e-07 2.1772066e-07 3.417643e-07 2.5801891e-07 -197.74822 0 1180110 -197.74822 -197.74822 3.789151e-08 5.1726775e-07 -5.6412963e-07 1.6053641e-07 -197.74822 0 Loop time of 18.9248 on 1 procs for 1104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.745452455 -197.748222882 -197.748222882 Force two-norm initial, final = 0.627548 3.93513e-09 Force max component initial, final = 0.587747 1.81319e-09 Final line search alpha, max atom move = 1 1.81319e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 87.55 Neigh | 0.77854 | 0.77854 | 0.77854 | 0.0 | 4.11 Comm | 0.44492 | 0.44492 | 0.44492 | 0.0 | 2.35 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.059544 | 0.059544 | 0.059544 | 0.0 | 0.31 Other | | 1.073 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180110 -197.67915 -197.67915 31.43936 -63.529296 -3.8829906 161.73037 -197.67915 0 1180200 -197.68128 -197.68128 -0.8174629 -1.3783962 -4.0434304 2.9694378 -197.68128 0 1180300 -197.68133 -197.68133 0.38905741 0.45169517 0.38343085 0.3320462 -197.68133 0 1180400 -197.68134 -197.68134 -0.039605529 -0.043894143 -0.036128291 -0.038794152 -197.68134 0 1180500 -197.68134 -197.68134 -0.05671035 -0.030857591 -0.098831143 -0.040442316 -197.68134 0 1180600 -197.68134 -197.68134 -0.0049812078 0.017072217 -0.022459852 -0.0095559878 -197.68134 0 1180700 -197.68134 -197.68134 -0.015362961 0.0040288327 -0.017264176 -0.032853538 -197.68134 0 1180800 -197.68134 -197.68134 -0.016649568 0.0028195482 -0.028020193 -0.024748061 -197.68134 0 1180900 -197.68134 -197.68134 -0.00018789848 0.00017517082 0.00019338515 -0.0009322514 -197.68134 0 1181000 -197.68134 -197.68134 -6.7174733e-07 -7.216911e-07 -5.7350862e-07 -7.2004228e-07 -197.68134 0 1181100 -197.68134 -197.68134 8.6617911e-09 1.465519e-08 9.4416949e-09 1.8884883e-09 -197.68134 0 1181200 -197.68134 -197.68134 -2.4382305e-10 -5.7503445e-10 -7.1012466e-11 -8.5422221e-11 -197.68134 0 1181210 -197.68134 -197.68134 1.2654768e-10 3.226048e-10 2.5437654e-10 -1.9733829e-10 -197.68134 0 Loop time of 19.1566 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.679147052 -197.681338446 -197.681338446 Force two-norm initial, final = 0.56938 1.91182e-12 Force max component initial, final = 0.519865 1.03748e-12 Final line search alpha, max atom move = 1 1.03748e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 87.24 Neigh | 1.0871 | 1.0871 | 1.0871 | 0.0 | 5.67 Comm | 0.48596 | 0.48596 | 0.48596 | 0.0 | 2.54 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01 Other | | 0.8691 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 226 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181210 -197.62093 -197.62093 18.854008 -68.811539 -8.4250806 133.79865 -197.62093 0 1181300 -197.62243 -197.62243 -4.62275 -2.5216049 -10.019356 -1.3272887 -197.62243 0 1181400 -197.62246 -197.62246 1.9142681 0.57665574 1.6082602 3.5578883 -197.62246 0 1181500 -197.62248 -197.62248 -1.0580697 -0.89791116 -0.6307509 -1.6455469 -197.62248 0 1181600 -197.62248 -197.62248 0.16254056 -0.6388176 0.29552984 0.83090943 -197.62248 0 1181700 -197.62248 -197.62248 0.0079257515 0.0082173378 0.006581981 0.0089779356 -197.62248 0 1181800 -197.62248 -197.62248 0.00030983712 0.00073719164 7.1580597e-05 0.00012073912 -197.62248 0 1181900 -197.62248 -197.62248 3.6681365e-05 0.00012253443 -0.00013594077 0.00012345043 -197.62248 0 1182000 -197.62248 -197.62248 0.00010512605 0.00017572272 0.00020252136 -6.2865922e-05 -197.62248 0 1182100 -197.62248 -197.62248 9.3670646e-06 -4.6880161e-06 5.6956577e-06 2.7093552e-05 -197.62248 0 1182200 -197.62248 -197.62248 -2.8674183e-08 -4.7409638e-08 -3.7976573e-08 -6.3633654e-10 -197.62248 0 1182269 -197.62248 -197.62248 -8.4851677e-10 -2.9365386e-10 -1.2532287e-09 -9.9866777e-10 -197.62248 0 Loop time of 19.1477 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.620932483 -197.622478173 -197.622478173 Force two-norm initial, final = 0.493576 6.14602e-12 Force max component initial, final = 0.430192 4.02977e-12 Final line search alpha, max atom move = 1 4.02977e-12 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.01 | 16.01 | 16.01 | 0.0 | 83.61 Neigh | 1.6866 | 1.6866 | 1.6866 | 0.0 | 8.81 Comm | 0.55284 | 0.55284 | 0.55284 | 0.0 | 2.89 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.20 Other | | 0.8591 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 350 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182269 -197.57248 -197.57248 8.2667103 -74.016501 -9.749177 108.56581 -197.57248 0 1182300 -197.57344 -197.57344 0.78409167 1.059214 1.1861065 0.1069545 -197.57344 0 1182400 -197.57349 -197.57349 -0.70684551 0.0058542148 -0.55223166 -1.5741591 -197.57349 0 1182500 -197.5735 -197.5735 -0.59447419 -0.83281958 -0.72845856 -0.22214443 -197.5735 0 1182600 -197.5735 -197.5735 0.01527681 0.036212674 0.0012844885 0.0083332687 -197.5735 0 1182700 -197.5735 -197.5735 -0.0011545921 0.0010541447 -0.0033357308 -0.0011821902 -197.5735 0 1182800 -197.5735 -197.5735 -0.00060205294 0.00020438631 -8.9960628e-05 -0.0019205845 -197.5735 0 1182900 -197.5735 -197.5735 -4.2696427e-06 -5.3907035e-05 -3.2221073e-05 7.331918e-05 -197.5735 0 1182988 -197.5735 -197.5735 -2.5631928e-08 2.3599943e-07 -4.0514805e-07 9.2252839e-08 -197.5735 0 Loop time of 12.553 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.572484461 -197.573499969 -197.573499969 Force two-norm initial, final = 0.430448 3.05927e-09 Force max component initial, final = 0.349119 1.30288e-09 Final line search alpha, max atom move = 1 1.30288e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.792 | 10.792 | 10.792 | 0.0 | 85.97 Neigh | 0.75303 | 0.75303 | 0.75303 | 0.0 | 6.00 Comm | 0.21683 | 0.21683 | 0.21683 | 0.0 | 1.73 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.042374 | 0.042374 | 0.042374 | 0.0 | 0.34 Other | | 0.7482 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182988 -197.53576 -197.53576 17.560676 -38.815141 -2.6763312 94.173502 -197.53576 0 1183000 -197.53629 -197.53629 4.4606598 3.2394847 5.0626228 5.0798719 -197.53629 0 1183100 -197.53643 -197.53643 -0.58953302 -0.6286412 -1.8636304 0.72367255 -197.53643 0 1183200 -197.53643 -197.53643 -0.12914904 0.081495361 -0.23706072 -0.23188177 -197.53643 0 1183300 -197.53643 -197.53643 0.063525258 0.026050039 0.1291766 0.03534913 -197.53643 0 1183400 -197.53643 -197.53643 -0.01137819 -0.032527996 0.010623917 -0.012230489 -197.53643 0 1183497 -197.53643 -197.53643 0.00020367892 0.00086212294 -0.00072569459 0.0004746084 -197.53643 0 Loop time of 8.77242 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535763069 -197.536432881 -197.536432881 Force two-norm initial, final = 0.333151 8.59551e-06 Force max component initial, final = 0.302865 2.77334e-06 Final line search alpha, max atom move = 1 2.77334e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7617 | 7.7617 | 7.7617 | 0.0 | 88.48 Neigh | 0.38532 | 0.38532 | 0.38532 | 0.0 | 4.39 Comm | 0.16547 | 0.16547 | 0.16547 | 0.0 | 1.89 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.01 Other | | 0.4585 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 83 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 : 1183497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183497 -197.51142 -197.51142 20.658846 -12.416862 3.5799266 70.813472 -197.51142 0 1183500 -197.51147 -197.51147 17.275337 16.730447 -18.229109 53.324673 -197.51147 0 1183600 -197.51176 -197.51176 2.0402044 2.0056339 1.9624406 2.1525388 -197.51176 0 1183700 -197.51177 -197.51177 0.15497178 1.3133034 1.076157 -1.9245451 -197.51177 0 1183800 -197.51177 -197.51177 0.5232847 -0.0097313924 -0.21912886 1.7987144 -197.51177 0 1183900 -197.51177 -197.51177 -0.038771193 -0.14493506 -0.051205464 0.079826948 -197.51177 0 1184000 -197.51178 -197.51178 -0.051546206 -0.032302116 -0.033657424 -0.088679077 -197.51178 0 1184100 -197.51178 -197.51178 0.004969126 0.0019370382 0.0040142073 0.0089561326 -197.51178 0 1184200 -197.51178 -197.51178 0.00020609908 0.00050304908 0.00075639176 -0.00064114359 -197.51178 0 1184212 -197.51178 -197.51178 -0.00055073793 -0.0029558686 0.0017634471 -0.00045979236 -197.51178 0 Loop time of 12.7148 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 = -197.511416187 -197.51177503 -197.51177503 Force two-norm initial, final = 0.235402 1.13251e-05 Force max component initial, final = 0.227771 9.50932e-06 Final line search alpha, max atom move = 1 9.50932e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 86.29 Neigh | 0.81406 | 0.81406 | 0.81406 | 0.0 | 6.40 Comm | 0.30104 | 0.30104 | 0.30104 | 0.0 | 2.37 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.626 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 188 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184212 -197.49907 -197.49907 9.0992918 -24.380518 -0.19005748 51.868451 -197.49907 0 1184300 -197.4992 -197.4992 2.4424918 1.9683023 1.7166398 3.6425333 -197.4992 0 1184400 -197.4992 -197.4992 0.59482356 0.49043146 0.34083467 0.95320455 -197.4992 0 1184500 -197.4992 -197.4992 0.064194978 -0.019939035 -0.10017969 0.31270366 -197.4992 0 1184600 -197.4992 -197.4992 -0.13131167 -0.18379718 -0.12031099 -0.089826837 -197.4992 0 1184700 -197.4992 -197.4992 0.052533089 0.053569529 0.075491387 0.028538351 -197.4992 0 1184800 -197.4992 -197.4992 0.016422949 0.039884468 0.037768953 -0.028384574 -197.4992 0 1184900 -197.4992 -197.4992 0.054951233 0.099216726 0.10465331 -0.039016338 -197.4992 0 1185000 -197.4992 -197.4992 -0.016485208 -0.077185094 0.034982294 -0.007252823 -197.4992 0 1185100 -197.4992 -197.4992 0.0060885707 0.0065671224 0.0069188842 0.0047797055 -197.4992 0 1185200 -197.4992 -197.4992 -0.0060804817 -0.0076595059 -0.005869601 -0.0047123382 -197.4992 0 1185227 -197.4992 -197.4992 -0.0035764925 0.0079449338 -0.016649402 -0.0020250095 -197.4992 0 Loop time of 16.7994 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499073298 -197.499198642 -197.499198642 Force two-norm initial, final = 0.185555 6.53312e-05 Force max component initial, final = 0.16686 5.35633e-05 Final line search alpha, max atom move = 1 5.35633e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 91.30 Neigh | 0.20938 | 0.20938 | 0.20938 | 0.0 | 1.25 Comm | 0.28922 | 0.28922 | 0.28922 | 0.0 | 1.72 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.01 Other | | 0.9604 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1185227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185227 -197.49978 -197.49978 -0.28304953 -0.99380775 1.5929072 -1.4482481 -197.49978 0 1185300 -197.49978 -197.49978 -0.23218136 -0.45631775 -0.61230046 0.37207412 -197.49978 0 1185400 -197.49978 -197.49978 -0.11511537 -0.31167618 -0.18712052 0.15345059 -197.49978 0 1185500 -197.49978 -197.49978 0.079116235 0.065443802 0.057037989 0.11486691 -197.49978 0 1185600 -197.49978 -197.49978 -0.00029696952 -0.0101795 0.0039581808 0.0053304104 -197.49978 0 1185700 -197.49978 -197.49978 0.0045561739 0.01102386 0.019094962 -0.016450301 -197.49978 0 1185800 -197.49978 -197.49978 0.0098938008 0.01043852 0.018646001 0.00059688129 -197.49978 0 1185900 -197.49978 -197.49978 0.0043911393 0.0038156467 0.0036076747 0.0057500964 -197.49978 0 1186000 -197.49978 -197.49978 -0.00033167434 0.0021222893 0.0026391966 -0.0057565089 -197.49978 0 1186100 -197.49978 -197.49978 -1.740963e-09 -4.3588782e-09 -4.7132171e-09 3.8492064e-09 -197.49978 0 1186200 -197.49978 -197.49978 -1.5383505e-10 -2.3993321e-10 -6.7922146e-10 4.5764953e-10 -197.49978 0 1186242 -197.49978 -197.49978 6.0822384e-10 3.4995809e-10 8.5483107e-10 6.1988237e-10 -197.49978 0 Loop time of 16.6042 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499775496 -197.499782246 -197.499782246 Force two-norm initial, final = 0.0096282 4.6978e-12 Force max component initial, final = 0.00512472 2.75015e-12 Final line search alpha, max atom move = 1 2.75015e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 92.00 Neigh | 0.02689 | 0.02689 | 0.02689 | 0.0 | 0.16 Comm | 0.25014 | 0.25014 | 0.25014 | 0.0 | 1.51 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.01848 | 0.01848 | 0.01848 | 0.0 | 0.11 Other | | 1.032 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1186242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186242 -197.51359 -197.51359 2.3488391 28.692608 -5.2587945 -16.387296 -197.51359 0 1186300 -197.51368 -197.51368 0.1558876 0.60916845 0.81264948 -0.95415512 -197.51368 0 1186400 -197.51369 -197.51369 1.0164461 -0.14685363 1.2443551 1.9518367 -197.51369 0 1186500 -197.51369 -197.51369 0.028757197 0.16215928 0.0063137366 -0.08220143 -197.51369 0 1186600 -197.5137 -197.5137 -0.021691147 0.024014676 -0.0059976632 -0.083090452 -197.5137 0 1186627 -197.5137 -197.5137 -0.006897156 -0.0087724251 -0.0043637719 -0.0075552711 -197.5137 0 Loop time of 6.58786 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.513585964 -197.513695058 -197.513695058 Force two-norm initial, final = 0.109775 4.73419e-05 Force max component initial, final = 0.0923099 2.822e-05 Final line search alpha, max atom move = 1 2.822e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.884 | 5.884 | 5.884 | 0.0 | 89.32 Neigh | 0.17852 | 0.17852 | 0.17852 | 0.0 | 2.71 Comm | 0.21926 | 0.21926 | 0.21926 | 0.0 | 3.33 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.021286 | 0.021286 | 0.021286 | 0.0 | 0.32 Other | | 0.2846 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1186627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186627 -197.53957 -197.53957 -15.304531 23.710419 -3.904012 -65.719999 -197.53957 0 1186700 -197.53989 -197.53989 4.9576458 6.0814591 2.9968642 5.794614 -197.53989 0 1186800 -197.5399 -197.5399 0.14416959 1.2063916 1.6733023 -2.4471852 -197.5399 0 1186900 -197.53991 -197.53991 0.1157076 0.33371362 0.34334022 -0.32993104 -197.53991 0 1187000 -197.53991 -197.53991 -0.0099067487 -0.0045207513 -0.0076665389 -0.017532956 -197.53991 0 1187100 -197.53991 -197.53991 -0.00011725467 0.001008182 -0.00025131449 -0.0011086316 -197.53991 0 1187200 -197.53991 -197.53991 -4.9649121e-07 -5.1095047e-07 -5.0125354e-07 -4.7726961e-07 -197.53991 0 1187300 -197.53991 -197.53991 -4.3517994e-09 -2.4654526e-08 -2.6133882e-09 1.4212516e-08 -197.53991 0 1187339 -197.53991 -197.53991 5.373659e-10 -2.2810264e-09 3.404211e-09 4.8891309e-10 -197.53991 0 Loop time of 12.561 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539574202 -197.5399074 -197.5399074 Force two-norm initial, final = 0.228914 1.40825e-11 Force max component initial, final = 0.211435 1.09513e-11 Final line search alpha, max atom move = 1 1.09513e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 87.10 Neigh | 0.87473 | 0.87473 | 0.87473 | 0.0 | 6.96 Comm | 0.19043 | 0.19043 | 0.19043 | 0.0 | 1.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.01 Other | | 0.553 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187339 -197.57719 -197.57719 -17.509813 42.226435 6.7092392 -101.46511 -197.57719 0 1187400 -197.57792 -197.57792 -0.58125632 -0.74917189 -1.3749693 0.38037219 -197.57792 0 1187500 -197.57795 -197.57795 0.30832145 0.23423612 -0.15942651 0.85015474 -197.57795 0 1187600 -197.57796 -197.57796 0.46518915 0.06446044 0.50081624 0.83029076 -197.57796 0 1187700 -197.57796 -197.57796 0.0037924072 -0.0053079134 -0.038152448 0.054837583 -197.57796 0 1187800 -197.57796 -197.57796 0.0031087623 -0.031919997 0.046657208 -0.0054109242 -197.57796 0 1187900 -197.57796 -197.57796 -0.0074734147 -0.0073998671 -0.0094004908 -0.0056198861 -197.57796 0 1187908 -197.57796 -197.57796 0.0052912737 0.012510514 0.0012024011 0.0021609056 -197.57796 0 Loop time of 10.2888 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.577194686 -197.577958029 -197.577958029 Force two-norm initial, final = 0.359246 4.25327e-05 Force max component initial, final = 0.326395 4.02319e-05 Final line search alpha, max atom move = 1 4.02319e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5167 | 8.5167 | 8.5167 | 0.0 | 82.78 Neigh | 0.94517 | 0.94517 | 0.94517 | 0.0 | 9.19 Comm | 0.241 | 0.241 | 0.241 | 0.0 | 2.34 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.21 Other | | 0.564 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187908 -197.62596 -197.62596 -19.358927 51.687297 17.161944 -126.92602 -197.62596 0 1188000 -197.62711 -197.62711 -4.6378668 -2.2558056 2.300071 -13.957866 -197.62711 0 1188100 -197.62715 -197.62715 1.5083957 1.7007741 1.8026467 1.0217663 -197.62715 0 1188200 -197.62715 -197.62715 -0.7383723 -0.51807215 -0.42622362 -1.2708211 -197.62715 0 1188300 -197.62715 -197.62715 0.0007062731 0.013029795 0.0034496931 -0.014360669 -197.62715 0 1188389 -197.62715 -197.62715 0.0022451935 0.00083278167 -0.0025924448 0.0084952435 -197.62715 0 Loop time of 8.70229 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 = -197.625963244 -197.627147513 -197.627147513 Force two-norm initial, final = 0.450719 2.8956e-05 Force max component initial, final = 0.40823 2.73272e-05 Final line search alpha, max atom move = 1 2.73272e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2796 | 7.2796 | 7.2796 | 0.0 | 83.65 Neigh | 0.84878 | 0.84878 | 0.84878 | 0.0 | 9.75 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 1.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.01 Other | | 0.4149 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 152 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188389 -197.68415 -197.68415 -20.163364 56.767473 18.1743 -135.43187 -197.68415 0 1188400 -197.68533 -197.68533 44.135904 35.656304 66.631478 30.119929 -197.68533 0 1188500 -197.68572 -197.68572 0.22037921 0.19980687 0.00078625746 0.46054449 -197.68572 0 1188600 -197.68575 -197.68575 0.40189679 0.35635573 0.11171621 0.73761843 -197.68575 0 1188700 -197.68575 -197.68575 0.30773004 0.10589172 0.16121931 0.65607909 -197.68575 0 1188800 -197.68575 -197.68575 0.022238251 0.020518077 0.01460997 0.031586705 -197.68575 0 1188900 -197.68575 -197.68575 0.015049124 0.014440217 0.012226268 0.018480886 -197.68575 0 1189000 -197.68575 -197.68575 0.020647947 0.0036381618 0.02309678 0.0352089 -197.68575 0 1189100 -197.68575 -197.68575 0.00045090111 0.00040169837 0.00046112076 0.0004898842 -197.68575 0 1189200 -197.68575 -197.68575 1.4039011e-06 6.7696285e-06 -4.5986685e-07 -2.0980582e-06 -197.68575 0 1189266 -197.68575 -197.68575 -1.9897357e-09 2.7965788e-09 -6.2065175e-09 -2.5592683e-09 -197.68575 0 Loop time of 15.2755 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.684150156 -197.685751619 -197.685751619 Force two-norm initial, final = 0.48429 1.43439e-10 Force max component initial, final = 0.435506 3.29955e-11 Final line search alpha, max atom move = 0.5 1.64977e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.401 | 13.401 | 13.401 | 0.0 | 87.73 Neigh | 0.70378 | 0.70378 | 0.70378 | 0.0 | 4.61 Comm | 0.38991 | 0.38991 | 0.38991 | 0.0 | 2.55 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0021687 | 0.0021687 | 0.0021687 | 0.0 | 0.01 Other | | 0.7781 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189266 -197.74991 -197.74991 -26.003325 61.895048 13.751068 -153.65609 -197.74991 0 1189300 -197.75181 -197.75181 -5.5859429 -0.9882977 -5.9938611 -9.7756698 -197.75181 0 1189400 -197.75198 -197.75198 0.28769897 0.02803652 0.12871537 0.70634501 -197.75198 0 1189500 -197.75199 -197.75199 -0.1835861 -0.52649994 -0.33862464 0.31436627 -197.75199 0 1189600 -197.75199 -197.75199 0.053251071 0.20770037 0.05421442 -0.10216158 -197.75199 0 1189700 -197.75199 -197.75199 -0.038912819 0.0032272508 -0.09439137 -0.025574337 -197.75199 0 1189800 -197.75199 -197.75199 -1.0133799e-05 3.8845276e-05 7.4643265e-05 -0.00014388994 -197.75199 0 1189882 -197.75199 -197.75199 -2.9162183e-05 -1.556951e-05 -2.6639359e-05 -4.527768e-05 -197.75199 0 Loop time of 10.9746 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.749907923 -197.751989229 -197.751989229 Force two-norm initial, final = 0.544224 1.76617e-07 Force max component initial, final = 0.494003 1.45593e-07 Final line search alpha, max atom move = 1 1.45593e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2437 | 9.2437 | 9.2437 | 0.0 | 84.23 Neigh | 0.83925 | 0.83925 | 0.83925 | 0.0 | 7.65 Comm | 0.25039 | 0.25039 | 0.25039 | 0.0 | 2.28 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.20 Other | | 0.6192 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 166 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189882 -197.82147 -197.82147 -49.138151 50.990114 2.4367768 -200.84134 -197.82147 0 1189900 -197.82382 -197.82382 -21.447138 28.221429 -55.819455 -36.743388 -197.82382 0 1190000 -197.82444 -197.82444 -2.533146 -1.7833477 -5.827306 0.011215633 -197.82444 0 1190100 -197.82447 -197.82447 0.032888 0.1065636 -0.0026714752 -0.0052281242 -197.82447 0 1190200 -197.82447 -197.82447 -0.5380396 -0.59006068 -1.0446789 0.020620808 -197.82447 0 1190300 -197.82447 -197.82447 -0.056041756 0.047513098 -0.12333631 -0.09230206 -197.82447 0 1190400 -197.82447 -197.82447 -0.0014325012 0.00099902863 -0.0029474072 -0.0023491251 -197.82447 0 1190500 -197.82447 -197.82447 -2.0200057e-05 -4.1520699e-06 -3.3452361e-05 -2.2995739e-05 -197.82447 0 1190600 -197.82447 -197.82447 -3.6472181e-07 7.4613021e-07 -2.6351986e-06 7.94903e-07 -197.82447 0 1190700 -197.82447 -197.82447 -6.622607e-09 -2.2407377e-08 1.1425146e-08 -8.88559e-09 -197.82447 0 1190730 -197.82447 -197.82447 -5.4921473e-10 8.778478e-10 -2.4977454e-09 -2.7746621e-11 -197.82447 0 Loop time of 14.568 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 = -197.82146996 -197.824469783 -197.824469783 Force two-norm initial, final = 0.676041 1.10621e-11 Force max component initial, final = 0.645564 8.02621e-12 Final line search alpha, max atom move = 1 8.02621e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 86.67 Neigh | 0.77088 | 0.77088 | 0.77088 | 0.0 | 5.29 Comm | 0.36917 | 0.36917 | 0.36917 | 0.0 | 2.53 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 0.8 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 137 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190730 -197.898 -197.898 -26.700854 67.732312 36.998844 -184.83372 -197.898 0 1190800 -197.90114 -197.90114 3.3901762 4.3056338 5.4165908 0.44830381 -197.90114 0 1190900 -197.90127 -197.90127 -2.5219487 -3.9606138 -6.1808479 2.5756156 -197.90127 0 1191000 -197.90131 -197.90131 1.6556559 1.6066071 1.748839 1.6115216 -197.90131 0 1191100 -197.90131 -197.90131 0.038817926 -0.32099672 0.24238527 0.19506523 -197.90131 0 1191200 -197.90131 -197.90131 -0.53006999 -0.29496314 -0.6124979 -0.68274893 -197.90131 0 1191300 -197.90131 -197.90131 0.08791108 0.10641176 0.0061161498 0.15120533 -197.90131 0 1191400 -197.90131 -197.90131 -0.18064299 -0.14248285 -0.2422546 -0.1571915 -197.90131 0 1191500 -197.90131 -197.90131 -0.0056587415 -0.0078922935 0.00027168608 -0.0093556172 -197.90131 0 1191600 -197.90131 -197.90131 6.456336e-05 -0.0002955803 0.00027246245 0.00021680793 -197.90131 0 1191700 -197.90131 -197.90131 3.1587443e-05 4.4910375e-05 6.9391076e-05 -1.9539124e-05 -197.90131 0 1191800 -197.90131 -197.90131 1.1892998e-08 1.0076559e-06 -1.7591719e-06 7.8719499e-07 -197.90131 0 1191900 -197.90131 -197.90131 5.3227058e-08 5.0269241e-08 7.9648588e-08 2.9763343e-08 -197.90131 0 1191997 -197.90131 -197.90131 -1.7551161e-10 -1.1404122e-11 -3.4259015e-11 -4.8087169e-10 -197.90131 0 Loop time of 22.745 on 1 procs for 1267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.897998227 -197.901313398 -197.901313398 Force two-norm initial, final = 0.654124 2.09563e-12 Force max component initial, final = 0.593896 1.54549e-12 Final line search alpha, max atom move = 1 1.54549e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.195 | 19.195 | 19.195 | 0.0 | 84.39 Neigh | 1.7685 | 1.7685 | 1.7685 | 0.0 | 7.78 Comm | 0.63829 | 0.63829 | 0.63829 | 0.0 | 2.81 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 0.01 Other | | 1.14 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 388 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191997 -197.97712 -197.97712 -34.018746 55.06461 23.026537 -180.14738 -197.97712 0 1192000 -197.97781 -197.97781 -28.298661 -194.60606 99.902105 9.8079783 -197.97781 0 1192100 -197.98 -197.98 -3.9329539 -4.8132657 -4.4669341 -2.518662 -197.98 0 1192200 -197.98011 -197.98011 -1.0660845 -0.087429693 1.0905376 -4.2013615 -197.98011 0 1192300 -197.98012 -197.98012 2.6219615 2.8798661 3.6685821 1.3174364 -197.98012 0 1192400 -197.98012 -197.98012 -0.11970547 -0.23172484 -0.21935982 0.091968234 -197.98012 0 1192500 -197.98012 -197.98012 -0.081855293 -0.11746472 -0.12409686 -0.0040042961 -197.98012 0 1192600 -197.98012 -197.98012 -0.13171948 -0.23509682 -0.24679748 0.086735867 -197.98012 0 1192700 -197.98012 -197.98012 0.007110955 0.0020165452 0.0012708916 0.018045428 -197.98012 0 1192800 -197.98012 -197.98012 0.061427432 0.033999528 0.032301308 0.11798146 -197.98012 0 1192900 -197.98012 -197.98012 0.1077407 0.067946583 0.059532507 0.19574301 -197.98012 0 1193000 -197.98012 -197.98012 0.092545118 0.054957953 0.050971361 0.17170604 -197.98012 0 1193100 -197.98012 -197.98012 -0.020156493 -0.03296017 0.00012859576 -0.027637904 -197.98012 0 1193200 -197.98012 -197.98012 -3.5276407e-05 0.0033589846 -0.0035354648 7.0651027e-05 -197.98012 0 1193300 -197.98012 -197.98012 -2.0588845e-09 2.7547249e-08 4.5357251e-08 -7.9081153e-08 -197.98012 0 1193377 -197.98012 -197.98012 -3.9425048e-10 7.3134619e-10 4.7162488e-10 -2.3857225e-09 -197.98012 0 Loop time of 24.4092 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.977115332 -197.98012362 -197.98012362 Force two-norm initial, final = 0.620957 2.03581e-11 Force max component initial, final = 0.578636 7.66473e-12 Final line search alpha, max atom move = 1 7.66473e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.16 | 21.16 | 21.16 | 0.0 | 86.69 Neigh | 1.6596 | 1.6596 | 1.6596 | 0.0 | 6.80 Comm | 0.55993 | 0.55993 | 0.55993 | 0.0 | 2.29 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.00 Modify | 0.0032752 | 0.0032752 | 0.0032752 | 0.0 | 0.01 Other | | 1.025 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 343 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193377 -198.05358 -198.05358 -42.043039 38.99592 19.730161 -184.8552 -198.05358 0 1193400 -198.05608 -198.05608 2.6537218 44.60384 -32.373069 -4.2696057 -198.05608 0 1193500 -198.05643 -198.05643 6.1398256 5.976461 7.1935136 5.2495022 -198.05643 0 1193600 -198.0565 -198.0565 -0.013296175 -1.4549169 -0.74456715 2.1595956 -198.0565 0 1193700 -198.05651 -198.05651 -0.031511511 0.011354342 0.0033569661 -0.10924584 -198.05651 0 1193800 -198.05651 -198.05651 0.077723293 0.29082993 0.057372313 -0.11503237 -198.05651 0 1193900 -198.05651 -198.05651 -0.088378163 -0.12288158 -0.076388991 -0.065863915 -198.05651 0 1194000 -198.05651 -198.05651 -0.0010296465 0.0011200845 9.8967764e-05 -0.0043079916 -198.05651 0 1194100 -198.05651 -198.05651 -0.0012808186 -0.0012482242 -0.001243694 -0.0013505376 -198.05651 0 1194200 -198.05651 -198.05651 -7.06483e-07 -8.9251488e-07 -5.6555812e-07 -6.6137601e-07 -198.05651 0 1194300 -198.05651 -198.05651 -2.9037271e-08 -3.6377424e-08 -3.3588556e-08 -1.7145832e-08 -198.05651 0 1194351 -198.05651 -198.05651 2.4565492e-10 4.4902413e-10 -8.8943094e-11 3.7688371e-10 -198.05651 0 Loop time of 17.3138 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053576187 -198.056507596 -198.056507596 Force two-norm initial, final = 0.620535 5.93702e-12 Force max component initial, final = 0.593574 1.44568e-12 Final line search alpha, max atom move = 1 1.44568e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.447 | 14.447 | 14.447 | 0.0 | 83.44 Neigh | 1.3737 | 1.3737 | 1.3737 | 0.0 | 7.93 Comm | 0.50237 | 0.50237 | 0.50237 | 0.0 | 2.90 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0023005 | 0.0023005 | 0.0023005 | 0.0 | 0.01 Other | | 0.9877 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 262 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194351 -198.12258 -198.12258 -35.398947 20.243803 31.963327 -158.40397 -198.12258 0 1194400 -198.12456 -198.12456 9.0025301 10.012193 4.1256152 12.869782 -198.12456 0 1194500 -198.12477 -198.12477 -7.2168069 -8.3108662 -7.4654486 -5.874106 -198.12477 0 1194600 -198.12483 -198.12483 -1.6683303 -2.8875535 -3.0788333 0.96139583 -198.12483 0 1194700 -198.12486 -198.12486 -3.3902569 -4.3201299 -4.6905869 -1.160054 -198.12486 0 1194800 -198.12487 -198.12487 -0.51448264 -0.75465924 0.078641536 -0.86743023 -198.12487 0 1194900 -198.12487 -198.12487 -0.061532073 0.032630074 0.058497924 -0.27572422 -198.12487 0 1195000 -198.12487 -198.12487 0.0048952415 0.011672268 0.021284412 -0.018270956 -198.12487 0 1195100 -198.12487 -198.12487 -0.00038625788 0.00035099974 -0.00089615373 -0.00061361965 -198.12487 0 1195200 -198.12487 -198.12487 -8.7979131e-06 -7.5673359e-06 -1.2389152e-05 -6.4372517e-06 -198.12487 0 1195300 -198.12487 -198.12487 -2.3162413e-08 -8.0910645e-09 1.4821789e-07 -2.0961406e-07 -198.12487 0 1195400 -198.12487 -198.12487 4.1679188e-09 -7.6583921e-10 6.0647287e-09 7.2048669e-09 -198.12487 0 1195500 -198.12487 -198.12487 5.370034e-11 1.4409899e-10 1.5760712e-10 -1.4060508e-10 -198.12487 0 1195502 -198.12487 -198.12487 -8.1290178e-10 -9.8477915e-10 -9.8100241e-10 -4.7292378e-10 -198.12487 0 Loop time of 21.8314 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12258278 -198.124874228 -198.124874228 Force two-norm initial, final = 0.532753 4.86315e-12 Force max component initial, final = 0.50849 3.16e-12 Final line search alpha, max atom move = 1 3.16e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.674 | 17.674 | 17.674 | 0.0 | 80.95 Neigh | 2.5405 | 2.5405 | 2.5405 | 0.0 | 11.64 Comm | 0.54897 | 0.54897 | 0.54897 | 0.0 | 2.51 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 0.01 Other | | 1.065 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 569 Dangerous builds = 486 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195502 -198.17999 -198.17999 -33.449034 -4.9398332 36.646648 -132.05392 -198.17999 0 1195600 -198.1815 -198.1815 -8.3769052 -9.9856887 -9.2128406 -5.9321861 -198.1815 0 1195700 -198.18157 -198.18157 3.3268217 2.4120347 2.4186865 5.1497438 -198.18157 0 1195800 -198.18161 -198.18161 1.923808 3.1700828 3.3663642 -0.76502289 -198.18161 0 1195900 -198.18161 -198.18161 -0.31541472 0.21042601 -0.94302547 -0.2136447 -198.18161 0 1196000 -198.18161 -198.18161 0.052201761 0.051315732 0.33486361 -0.22957406 -198.18161 0 1196100 -198.18162 -198.18162 -0.012121391 -0.081537054 0.16314187 -0.11796899 -198.18162 0 1196200 -198.18162 -198.18162 -0.0035733577 0.080574501 0.05733284 -0.14862741 -198.18162 0 1196300 -198.18162 -198.18162 -0.00091660809 0.0024069017 0.010354109 -0.015510835 -198.18162 0 1196339 -198.18162 -198.18162 0.0062868634 0.0067131803 0.0069811134 0.0051662963 -198.18162 0 Loop time of 16.2136 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 = -198.179991453 -198.181615437 -198.181615437 Force two-norm initial, final = 0.448389 3.5635e-05 Force max component initial, final = 0.423802 2.23968e-05 Final line search alpha, max atom move = 1 2.23968e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 78.63 Neigh | 2.3438 | 2.3438 | 2.3438 | 0.0 | 14.46 Comm | 0.266 | 0.266 | 0.266 | 0.0 | 1.64 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.022356 | 0.022356 | 0.022356 | 0.0 | 0.14 Other | | 0.8321 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23254 ave 23254 max 23254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23254 Ave neighs/atom = 200.466 Neighbor list builds = 475 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196339 -198.22286 -198.22286 -21.354195 -21.211368 49.550873 -92.402089 -198.22286 0 1196400 -198.22369 -198.22369 -0.10969979 -0.41467844 2.9085361 -2.822957 -198.22369 0 1196500 -198.22372 -198.22372 0.097076261 0.076507415 0.11640746 0.098313911 -198.22372 0 1196600 -198.22372 -198.22372 -0.14673294 0.059740479 -0.21989244 -0.28004687 -198.22372 0 1196700 -198.22372 -198.22372 -0.00035671559 -0.040688967 0.038752243 0.00086657687 -198.22372 0 1196800 -198.22372 -198.22372 0.00013941331 0.0001305955 8.9195696e-05 0.00019844874 -198.22372 0 1196900 -198.22372 -198.22372 -5.3129181e-08 1.0745392e-08 -1.900984e-08 -1.5112309e-07 -198.22372 0 1196955 -198.22372 -198.22372 1.1570235e-09 -3.0880917e-09 1.1652006e-08 -5.0928435e-09 -198.22372 0 Loop time of 10.6804 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222860875 -198.223718873 -198.223718873 Force two-norm initial, final = 0.348946 4.54341e-11 Force max component initial, final = 0.296483 3.73742e-11 Final line search alpha, max atom move = 1 3.73742e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3899 | 9.3899 | 9.3899 | 0.0 | 87.92 Neigh | 0.5592 | 0.5592 | 0.5592 | 0.0 | 5.24 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 1.88 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.01 Other | | 0.5286 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23317 ave 23317 max 23317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23317 Ave neighs/atom = 201.009 Neighbor list builds = 101 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 : 1196955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196955 -198.24858 -198.24858 -11.070922 -37.566993 58.913969 -54.559744 -198.24858 0 1197000 -198.2489 -198.2489 -3.7689612 -5.1877404 -3.8209211 -2.2982223 -198.2489 0 1197100 -198.24891 -198.24891 -0.11490923 0.62314916 -0.8416861 -0.12619074 -198.24891 0 1197200 -198.24892 -198.24892 0.0089739115 -0.61117759 0.47037844 0.16772088 -198.24892 0 1197300 -198.24892 -198.24892 -0.24712079 -0.80247677 0.35436888 -0.29325447 -198.24892 0 1197400 -198.24892 -198.24892 -0.0012902413 0.0098540307 -0.0052127163 -0.0085120384 -198.24892 0 1197500 -198.24892 -198.24892 -0.041127532 -0.033178324 -0.035553623 -0.054650649 -198.24892 0 1197600 -198.24892 -198.24892 -0.0039909391 0.0069176782 -0.046300707 0.027410211 -198.24892 0 1197700 -198.24892 -198.24892 0.00010430129 -0.0003237371 0.00027399654 0.00036264444 -198.24892 0 1197800 -198.24892 -198.24892 2.8058576e-06 3.2571429e-06 3.5929857e-06 1.5674442e-06 -198.24892 0 1197900 -198.24892 -198.24892 2.0347738e-08 1.472571e-08 2.6625755e-08 1.9691749e-08 -198.24892 0 1197962 -198.24892 -198.24892 1.5544266e-09 5.7379492e-10 3.0488839e-09 1.040601e-09 -198.24892 0 Loop time of 16.7697 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248584586 -198.248919453 -198.248919453 Force two-norm initial, final = 0.286896 1.54587e-11 Force max component initial, final = 0.189007 9.77819e-12 Final line search alpha, max atom move = 1 9.77819e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.303 | 15.303 | 15.303 | 0.0 | 91.25 Neigh | 0.18321 | 0.18321 | 0.18321 | 0.0 | 1.09 Comm | 0.30962 | 0.30962 | 0.30962 | 0.0 | 1.85 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0024295 | 0.0024295 | 0.0024295 | 0.0 | 0.01 Other | | 0.9712 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23321 ave 23321 max 23321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23321 Ave neighs/atom = 201.043 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 : 1197962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197962 -198.25716 -198.25716 -3.7107784 -56.757966 63.494874 -17.869244 -198.25716 0 1198000 -198.25725 -198.25725 -0.85336379 -0.60220005 1.1479108 -3.1058021 -198.25725 0 1198100 -198.25726 -198.25726 0.52076229 0.5368642 0.8143036 0.21111907 -198.25726 0 1198200 -198.25726 -198.25726 -0.21443754 0.11854518 -0.13555105 -0.62630675 -198.25726 0 1198300 -198.25726 -198.25726 -0.029691662 0.22300024 -0.028352983 -0.28372224 -198.25726 0 1198400 -198.25726 -198.25726 -0.017877141 -0.0076448398 -0.0099898674 -0.035996715 -198.25726 0 1198500 -198.25726 -198.25726 -0.0030364857 -0.0051498207 0.0014309952 -0.0053906315 -198.25726 0 1198596 -198.25726 -198.25726 -0.0022206209 -0.0018921748 -0.0028130838 -0.0019566042 -198.25726 0 Loop time of 10.4484 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257164136 -198.257257808 -198.257257808 Force two-norm initial, final = 0.279502 2.33003e-05 Force max component initial, final = 0.203689 9.02144e-06 Final line search alpha, max atom move = 1 9.02144e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5327 | 9.5327 | 9.5327 | 0.0 | 91.24 Neigh | 0.070673 | 0.070673 | 0.070673 | 0.0 | 0.68 Comm | 0.26864 | 0.26864 | 0.26864 | 0.0 | 2.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.21 Other | | 0.5544 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1198596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198596 -198.25049 -198.25049 2.9666465 -71.447696 65.523104 14.824532 -198.25049 0 1198600 -198.25056 -198.25056 2.6017348 1.5985376 9.3785223 -3.1718554 -198.25056 0 1198700 -198.25058 -198.25058 -0.27395152 -0.057463282 0.21431782 -0.97870909 -198.25058 0 1198800 -198.25058 -198.25058 0.044152309 0.030388745 0.06804666 0.034021523 -198.25058 0 1198900 -198.25059 -198.25059 0.05654855 0.083246722 0.016891731 0.069507196 -198.25059 0 1199000 -198.25059 -198.25059 -0.0058232394 -0.019554458 -0.0045194941 0.0066042344 -198.25059 0 1199100 -198.25059 -198.25059 0.00011262773 -0.0014686204 -0.0002681152 0.0020746188 -198.25059 0 1199160 -198.25059 -198.25059 0.00016865142 0.00065076132 -0.0010879852 0.00094317813 -198.25059 0 Loop time of 9.33162 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250487094 -198.250585057 -198.250585057 Force two-norm initial, final = 0.314815 5.09919e-06 Force max component initial, final = 0.229196 3.48914e-06 Final line search alpha, max atom move = 1 3.48914e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5619 | 8.5619 | 8.5619 | 0.0 | 91.75 Neigh | 0.028539 | 0.028539 | 0.028539 | 0.0 | 0.31 Comm | 0.22401 | 0.22401 | 0.22401 | 0.0 | 2.40 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.5155 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1199160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199160 -198.23233 -198.23233 1.9389549 -92.87219 64.698701 33.990354 -198.23233 0 1199200 -198.23254 -198.23254 -3.3893445 -2.7628716 -8.7662603 1.3610984 -198.23254 0 1199300 -198.23255 -198.23255 -2.1948369 -1.2851757 -3.7573877 -1.5419474 -198.23255 0 1199400 -198.23255 -198.23255 -0.00080722131 -0.0028106199 -0.00081465199 0.001203608 -198.23255 0 1199446 -198.23255 -198.23255 -0.0087329792 -0.0083598022 -0.0084306871 -0.0094084482 -198.23255 0 Loop time of 4.95347 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232330429 -198.232554505 -198.232554505 Force two-norm initial, final = 0.380049 6.85108e-05 Force max component initial, final = 0.297929 3.01789e-05 Final line search alpha, max atom move = 1 3.01789e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4028 | 4.4028 | 4.4028 | 0.0 | 88.88 Neigh | 0.21426 | 0.21426 | 0.21426 | 0.0 | 4.33 Comm | 0.054346 | 0.054346 | 0.054346 | 0.0 | 1.10 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.01 Other | | 0.2812 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 1199446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199446 -198.20679 -198.20679 11.262955 -92.62381 69.451241 56.961434 -198.20679 0 1199500 -198.20719 -198.20719 -1.0413862 -0.61595019 -1.0725524 -1.435656 -198.20719 0 1199600 -198.2072 -198.2072 -0.044985478 0.43227482 -0.084776531 -0.48245472 -198.2072 0 1199700 -198.2072 -198.2072 0.45624606 0.51794273 0.58879903 0.26199643 -198.2072 0 1199800 -198.2072 -198.2072 -0.25416962 -0.23580008 -0.040884301 -0.48582448 -198.2072 0 1199900 -198.2072 -198.2072 0.006615706 0.0049579072 0.0075518518 0.0073373589 -198.2072 0 1200000 -198.2072 -198.2072 0.00011095581 8.2604567e-05 0.00096571984 -0.00071545698 -198.2072 0 1200100 -198.2072 -198.2072 7.6524612e-06 6.4285422e-06 3.0877207e-05 -1.4348366e-05 -198.2072 0 1200200 -198.2072 -198.2072 -2.0733662e-07 8.6263377e-08 8.1061472e-08 -7.8933471e-07 -198.2072 0 1200300 -198.2072 -198.2072 -3.5155038e-08 -4.270652e-08 -4.2271539e-08 -2.0487055e-08 -198.2072 0 1200313 -198.2072 -198.2072 -1.7830895e-09 4.7648339e-09 2.8209222e-09 -1.2935024e-08 -198.2072 0 Loop time of 14.4837 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206786024 -198.207199656 -198.207199656 Force two-norm initial, final = 0.415766 4.86692e-11 Force max component initial, final = 0.297136 4.14912e-11 Final line search alpha, max atom move = 1 4.14912e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 90.52 Neigh | 0.26018 | 0.26018 | 0.26018 | 0.0 | 1.80 Comm | 0.26215 | 0.26215 | 0.26215 | 0.0 | 1.81 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0020635 | 0.0020635 | 0.0020635 | 0.0 | 0.01 Other | | 0.8476 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 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 : 1200313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200313 -198.17783 -198.17783 19.013443 -77.292411 63.099367 71.233372 -198.17783 0 1200400 -198.17833 -198.17833 4.5167534 2.90578 5.3057387 5.3387416 -198.17833 0 1200500 -198.17834 -198.17834 -0.23402788 -0.23796776 -0.97210666 0.50799077 -198.17834 0 1200600 -198.17834 -198.17834 -0.044257108 0.066950668 -0.22806023 0.02833824 -198.17834 0 1200700 -198.17834 -198.17834 -0.0020072797 0.0029553087 -0.0051908633 -0.0037862844 -198.17834 0 1200716 -198.17834 -198.17834 -0.0071196381 0.00044865113 -0.011531268 -0.010276298 -198.17834 0 Loop time of 7.07287 on 1 procs for 403 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177831842 -198.178336988 -198.178336988 Force two-norm initial, final = 0.395914 5.5635e-05 Force max component initial, final = 0.24797 3.69896e-05 Final line search alpha, max atom move = 1 3.69896e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9903 | 5.9903 | 5.9903 | 0.0 | 84.69 Neigh | 0.48621 | 0.48621 | 0.48621 | 0.0 | 6.87 Comm | 0.14428 | 0.14428 | 0.14428 | 0.0 | 2.04 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.01 Other | | 0.4509 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 1200716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200716 -198.14899 -198.14899 16.180485 -65.06757 47.726929 65.882098 -198.14899 0 1200800 -198.14942 -198.14942 -0.71536597 -1.6462038 0.28294672 -0.78284085 -198.14942 0 1200900 -198.14942 -198.14942 0.13794215 0.19175944 -0.035389827 0.25745684 -198.14942 0 1201000 -198.14943 -198.14943 -0.062716247 -0.14275624 0.50941949 -0.55481199 -198.14943 0 1201100 -198.14943 -198.14943 -0.02613448 -0.097873903 -0.084041844 0.10351231 -198.14943 0 1201161 -198.14943 -198.14943 0.00027308609 0.00066740791 -0.00028689845 0.00043874882 -198.14943 0 Loop time of 7.73863 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148988672 -198.149425145 -198.149425145 Force two-norm initial, final = 0.337172 7.84935e-06 Force max component initial, final = 0.211388 2.14223e-06 Final line search alpha, max atom move = 1 2.14223e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7889 | 6.7889 | 6.7889 | 0.0 | 87.73 Neigh | 0.42475 | 0.42475 | 0.42475 | 0.0 | 5.49 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 1.36 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.28 Other | | 0.398 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1201161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201161 -198.12362 -198.12362 20.681635 -42.055016 39.019601 65.08032 -198.12362 0 1201200 -198.12396 -198.12396 0.46349469 -1.4660995 1.6103845 1.246199 -198.12396 0 1201300 -198.12399 -198.12399 -1.6807906 -1.8237999 -0.81859127 -2.3999807 -198.12399 0 1201400 -198.12399 -198.12399 -0.023762423 -0.00057414691 0.01092833 -0.081641452 -198.12399 0 1201500 -198.12399 -198.12399 0.063842913 0.062440587 0.017285635 0.11180252 -198.12399 0 1201600 -198.12399 -198.12399 -0.007214565 -0.015395206 -0.0041157597 -0.0021327296 -198.12399 0 1201670 -198.12399 -198.12399 -3.6240397e-05 4.9964299e-05 -0.00013161732 -2.7068174e-05 -198.12399 0 Loop time of 8.63876 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123620683 -198.123988195 -198.123988195 Force two-norm initial, final = 0.281286 5.32053e-07 Force max component initial, final = 0.208837 4.22348e-07 Final line search alpha, max atom move = 1 4.22348e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8042 | 7.8042 | 7.8042 | 0.0 | 90.34 Neigh | 0.1825 | 0.1825 | 0.1825 | 0.0 | 2.11 Comm | 0.06617 | 0.06617 | 0.06617 | 0.0 | 0.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.20 Other | | 0.5682 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1201670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201670 -198.10458 -198.10458 11.638426 -42.186793 26.658679 50.443392 -198.10458 0 1201700 -198.10477 -198.10477 -8.2013156 -12.984268 -5.4598909 -6.1597883 -198.10477 0 1201800 -198.1048 -198.1048 0.07794663 0.091332381 0.093933048 0.048574462 -198.1048 0 1201900 -198.1048 -198.1048 -0.019464864 -0.037282913 -0.023024079 0.0019123997 -198.1048 0 1202000 -198.1048 -198.1048 -0.0040194316 -0.005007587 -0.0018394629 -0.0052112449 -198.1048 0 1202100 -198.1048 -198.1048 0.0001001441 0.00030680183 0.00029527997 -0.00030164952 -198.1048 0 1202199 -198.1048 -198.1048 5.3029054e-09 1.8692893e-08 1.2161729e-08 -1.4945906e-08 -198.1048 0 Loop time of 8.93857 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.104576248 -198.104796819 -198.104796819 Force two-norm initial, final = 0.229747 8.36485e-10 Force max component initial, final = 0.161889 1.84169e-10 Final line search alpha, max atom move = 0.5 9.20843e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1059 | 8.1059 | 8.1059 | 0.0 | 90.68 Neigh | 0.19756 | 0.19756 | 0.19756 | 0.0 | 2.21 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 1.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.4694 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1202199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202199 -198.0937 -198.0937 7.6217675 -20.950201 14.810659 29.004845 -198.0937 0 1202200 -198.09371 -198.09371 -6.4135781 -9.0487947 -1.9842147 -8.2077248 -198.09371 0 1202300 -198.09378 -198.09378 1.6225278 -0.13753951 2.2084357 2.7966873 -198.09378 0 1202400 -198.09378 -198.09378 0.0065144891 -0.029309403 0.0060658847 0.042786985 -198.09378 0 1202500 -198.09378 -198.09378 0.13238723 0.17922681 -0.042321425 0.26025631 -198.09378 0 1202600 -198.09378 -198.09378 -3.2693753e-05 0.0012215629 -0.0021232084 0.00080356425 -198.09378 0 1202700 -198.09378 -198.09378 1.5574955e-05 2.1119815e-05 1.4590885e-05 1.1014164e-05 -198.09378 0 1202800 -198.09378 -198.09378 -3.5707804e-08 -1.3399001e-07 3.7437741e-07 -3.4751081e-07 -198.09378 0 1202897 -198.09378 -198.09378 9.7852948e-09 9.2007984e-09 1.837699e-08 1.7780965e-09 -198.09378 0 Loop time of 11.5891 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093699648 -198.093778206 -198.093778206 Force two-norm initial, final = 0.125757 6.70424e-11 Force max component initial, final = 0.0930929 5.89821e-11 Final line search alpha, max atom move = 1 5.89821e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 91.16 Neigh | 0.1235 | 0.1235 | 0.1235 | 0.0 | 1.07 Comm | 0.19185 | 0.19185 | 0.19185 | 0.0 | 1.66 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.19 Other | | 0.6866 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1202897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202897 -198.09065 -198.09065 10.233994 -5.8100829 5.4674686 31.044596 -198.09065 0 1202900 -198.09065 -198.09065 2.0645434 1.8577491 -0.58962963 4.9255108 -198.09065 0 1203000 -198.09068 -198.09068 -0.68839297 -0.29262552 -2.7842175 1.0116641 -198.09068 0 1203100 -198.09069 -198.09069 -0.013068265 0.029014823 0.034352449 -0.10257207 -198.09069 0 1203200 -198.09069 -198.09069 -0.14304207 -0.2674698 -0.27753745 0.11588102 -198.09069 0 1203300 -198.09069 -198.09069 0.073634137 0.022589175 0.10132925 0.09698399 -198.09069 0 1203400 -198.09069 -198.09069 0.01733233 -0.013415815 0.04452975 0.020883056 -198.09069 0 1203500 -198.09069 -198.09069 0.0015476229 0.011564163 -0.0057026668 -0.0012186272 -198.09069 0 1203600 -198.09069 -198.09069 0.0011373954 -0.0002520468 0.0022527152 0.0014115176 -198.09069 0 1203674 -198.09069 -198.09069 -2.1256327e-07 -7.1312795e-06 -5.6375991e-06 1.2131189e-05 -198.09069 0 Loop time of 12.9768 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.090646812 -198.090687854 -198.090687854 Force two-norm initial, final = 0.103216 2.03248e-07 Force max component initial, final = 0.0996445 6.21365e-08 Final line search alpha, max atom move = 0.5 3.10682e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 90.18 Neigh | 0.2745 | 0.2745 | 0.2745 | 0.0 | 2.12 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 1.11 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 0.8538 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 1203674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203674 -198.09564 -198.09564 -8.3157529 0.2738101 -9.6054477 -15.615621 -198.09564 0 1203700 -198.09566 -198.09566 0.12881761 -0.17575821 0.077034777 0.48517627 -198.09566 0 1203800 -198.09567 -198.09567 0.039606673 0.053249166 0.019754062 0.045816791 -198.09567 0 1203900 -198.09567 -198.09567 -0.010028273 -0.087720438 -0.082337426 0.13997305 -198.09567 0 1204000 -198.09567 -198.09567 0.015255097 0.064039347 -8.4879291e-05 -0.018189177 -198.09567 0 1204100 -198.09567 -198.09567 -0.12197123 -0.20120772 -0.072627473 -0.092078508 -198.09567 0 1204200 -198.09567 -198.09567 -0.054021334 -0.13906904 0.014402305 -0.037397262 -198.09567 0 1204300 -198.09567 -198.09567 -0.016759324 0.019111312 -0.04527489 -0.024114396 -198.09567 0 1204400 -198.09567 -198.09567 -0.052961815 -0.054119178 -0.066261495 -0.038504772 -198.09567 0 1204500 -198.09567 -198.09567 -0.00025957303 -0.00015724745 -0.00022770172 -0.00039376991 -198.09567 0 1204600 -198.09567 -198.09567 -1.462371e-06 6.8312866e-06 1.6119587e-06 -1.2830358e-05 -198.09567 0 1204700 -198.09567 -198.09567 -4.7356326e-07 -6.2114427e-07 -2.8970538e-07 -5.0984012e-07 -198.09567 0 1204701 -198.09567 -198.09567 6.8333715e-07 5.7709328e-07 5.9760697e-07 8.7531121e-07 -198.09567 0 Loop time of 16.9674 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.095639652 -198.095666141 -198.095666141 Force two-norm initial, final = 0.0596334 5.0047e-09 Force max component initial, final = 0.050125 2.80964e-09 Final line search alpha, max atom move = 1 2.80964e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.652 | 15.652 | 15.652 | 0.0 | 92.25 Neigh | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.70 Comm | 0.1996 | 0.1996 | 0.1996 | 0.0 | 1.18 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.02279 | 0.02279 | 0.02279 | 0.0 | 0.13 Other | | 0.9742 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1204701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204701 -198.10845 -198.10845 3.372339 22.151096 -19.795016 7.7609362 -198.10845 0 1204800 -198.10851 -198.10851 -0.59890913 -1.0611109 -0.82671687 0.091100367 -198.10851 0 1204900 -198.10851 -198.10851 0.30851076 0.15146777 0.19345681 0.58060769 -198.10851 0 1205000 -198.10851 -198.10851 -0.022463574 -0.072528083 -0.045210665 0.050348025 -198.10851 0 1205100 -198.10851 -198.10851 0.0015975426 -0.0078829472 -0.0012708827 0.013946458 -198.10851 0 1205200 -198.10851 -198.10851 -0.016848265 -0.0173774 -0.016959741 -0.016207653 -198.10851 0 1205300 -198.10851 -198.10851 0.0030189649 -0.012597654 5.5881637e-05 0.021598667 -198.10851 0 1205400 -198.10851 -198.10851 -0.00078503022 0.0041741424 0.0013593046 -0.0078885376 -198.10851 0 1205500 -198.10851 -198.10851 0.00030612905 0.00026950776 0.00036351344 0.00028536597 -198.10851 0 1205600 -198.10851 -198.10851 -1.8973529e-05 -1.8137969e-05 -5.3725746e-06 -3.3410043e-05 -198.10851 0 1205700 -198.10851 -198.10851 -1.9246353e-06 -3.3840534e-07 -8.1427468e-06 2.7072463e-06 -198.10851 0 1205800 -198.10851 -198.10851 2.1534054e-07 3.9810058e-06 3.982023e-07 -3.7331865e-06 -198.10851 0 1205900 -198.10851 -198.10851 -4.9635372e-09 -3.2880122e-08 8.6390466e-09 9.350464e-09 -198.10851 0 1205993 -198.10851 -198.10851 -6.4661921e-10 -4.2445731e-10 3.6372838e-10 -1.8791287e-09 -198.10851 0 Loop time of 21.3216 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108449548 -198.108508146 -198.108508146 Force two-norm initial, final = 0.100256 7.2836e-12 Force max component initial, final = 0.0710997 6.0315e-12 Final line search alpha, max atom move = 1 6.0315e-12 Iterations, force evaluations = 1292 2583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 92.94 Neigh | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.53 Comm | 0.28605 | 0.28605 | 0.28605 | 0.0 | 1.34 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0030327 | 0.0030327 | 0.0030327 | 0.0 | 0.01 Other | | 1.102 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 1205993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205993 -198.12938 -198.12938 -9.7105306 50.785841 -29.052684 -50.864749 -198.12938 0 1206000 -198.12953 -198.12953 2.3050312 3.4873221 0.97861792 2.4491536 -198.12953 0 1206100 -198.12961 -198.12961 -0.13315138 -0.18511691 -0.15431673 -0.060020499 -198.12961 0 1206200 -198.12961 -198.12961 0.018471191 0.085766294 0.050222909 -0.08057563 -198.12961 0 1206300 -198.12961 -198.12961 -0.050420347 -0.076488238 0.059794282 -0.13456708 -198.12961 0 1206400 -198.12961 -198.12961 0.029824253 0.10160705 0.12207909 -0.13421338 -198.12961 0 1206500 -198.12961 -198.12961 0.00029468352 0.0049289113 -0.0020784666 -0.0019663941 -198.12961 0 1206554 -198.12961 -198.12961 4.198394e-05 -0.00022529028 8.5085367e-05 0.00026615673 -198.12961 0 Loop time of 9.39616 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 = -198.129378967 -198.129610156 -198.129610156 Force two-norm initial, final = 0.250608 1.64985e-06 Force max component initial, final = 0.163261 8.54354e-07 Final line search alpha, max atom move = 1 8.54354e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3583 | 8.3583 | 8.3583 | 0.0 | 88.95 Neigh | 0.24568 | 0.24568 | 0.24568 | 0.0 | 2.61 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 1.63 Output | 0.040927 | 0.040927 | 0.040927 | 0.0 | 0.44 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.23 Other | | 0.5768 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206554 -198.15564 -198.15564 -5.8836425 57.54815 -39.037192 -36.161886 -198.15564 0 1206600 -198.15591 -198.15591 -2.564174 -0.73365971 -4.1964789 -2.7623834 -198.15591 0 1206700 -198.15592 -198.15592 1.6895139 3.5471407 1.2612017 0.26019926 -198.15592 0 1206800 -198.15592 -198.15592 -0.22782655 -0.2123377 -0.27983895 -0.191303 -198.15592 0 1206900 -198.15592 -198.15592 0.016788208 -0.018701451 0.059055613 0.010010461 -198.15592 0 1207000 -198.15592 -198.15592 9.3075296e-05 -0.00016093255 8.6109191e-05 0.00035404925 -198.15592 0 1207100 -198.15592 -198.15592 1.7660727e-06 1.753492e-06 2.5234624e-06 1.0212637e-06 -198.15592 0 1207170 -198.15592 -198.15592 -2.2861658e-09 -1.3216842e-08 1.1112407e-08 -4.7540623e-09 -198.15592 0 Loop time of 10.4353 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155637408 -198.155921009 -198.155921009 Force two-norm initial, final = 0.254321 6.59582e-11 Force max component initial, final = 0.1847 4.24078e-11 Final line search alpha, max atom move = 1 4.24078e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2727 | 9.2727 | 9.2727 | 0.0 | 88.86 Neigh | 0.23006 | 0.23006 | 0.23006 | 0.0 | 2.20 Comm | 0.28777 | 0.28777 | 0.28777 | 0.0 | 2.76 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.6431 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1207170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207170 -198.18522 -198.18522 -25.581196 57.457393 -48.466698 -85.734283 -198.18522 0 1207200 -198.18567 -198.18567 -0.85192092 -0.692876 -16.560949 14.698062 -198.18567 0 1207300 -198.18576 -198.18576 -2.2498647 -3.6904886 -3.928888 0.86978258 -198.18576 0 1207400 -198.18577 -198.18577 1.1271162 1.1014939 -0.34774323 2.6275979 -198.18577 0 1207500 -198.18577 -198.18577 -0.052324158 -0.27937022 -0.083782393 0.20618014 -198.18577 0 1207600 -198.18578 -198.18578 -0.093380702 0.041298262 0.12653126 -0.44797163 -198.18578 0 1207700 -198.18578 -198.18578 -0.0042926564 -0.0045927686 0.017018809 -0.025304009 -198.18578 0 1207800 -198.18578 -198.18578 0.00089529368 -0.00053624981 0.023476931 -0.0202548 -198.18578 0 1207900 -198.18578 -198.18578 -0.0020241812 -0.00050839142 -0.0029411811 -0.002622971 -198.18578 0 1207943 -198.18578 -198.18578 0.0013667403 0.00058796827 0.0021191801 0.0013930726 -198.18578 0 Loop time of 14.1062 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18522402 -198.185777214 -198.185777214 Force two-norm initial, final = 0.368664 8.39398e-06 Force max component initial, final = 0.275152 6.80134e-06 Final line search alpha, max atom move = 1 6.80134e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.794 | 11.794 | 11.794 | 0.0 | 83.61 Neigh | 1.2127 | 1.2127 | 1.2127 | 0.0 | 8.60 Comm | 0.28617 | 0.28617 | 0.28617 | 0.0 | 2.03 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.01 Other | | 0.8113 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 Neighbor list builds = 266 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207943 -198.21456 -198.21456 -13.024231 78.620702 -54.745883 -62.947514 -198.21456 0 1208000 -198.21499 -198.21499 2.6839881 0.33085226 2.747063 4.9740489 -198.21499 0 1208100 -198.215 -198.215 0.16758957 0.86778987 1.3809759 -1.7459971 -198.215 0 1208200 -198.215 -198.215 -0.015110861 0.0066082179 -0.037026085 -0.014914715 -198.215 0 1208300 -198.215 -198.215 -0.18023683 -0.064637156 -0.32305539 -0.15301794 -198.215 0 1208363 -198.215 -198.215 0.0039475978 0.0012372791 0.0051344818 0.0054710324 -198.215 0 Loop time of 7.23839 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.214562603 -198.215003999 -198.215003999 Force two-norm initial, final = 0.370266 2.4471e-05 Force max component initial, final = 0.252282 1.75575e-05 Final line search alpha, max atom move = 1 1.75575e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2903 | 6.2903 | 6.2903 | 0.0 | 86.90 Neigh | 0.32604 | 0.32604 | 0.32604 | 0.0 | 4.50 Comm | 0.082795 | 0.082795 | 0.082795 | 0.0 | 1.14 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.5381 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 1208363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208363 -198.23946 -198.23946 -10.834143 81.818685 -60.488391 -53.832723 -198.23946 0 1208400 -198.23979 -198.23979 -3.4719198 -2.9702122 -3.3248459 -4.1207014 -198.23979 0 1208500 -198.23982 -198.23982 -0.45539943 -1.5327472 -2.2373519 2.4039009 -198.23982 0 1208600 -198.23982 -198.23982 0.046361378 0.22058328 0.13281242 -0.21431156 -198.23982 0 1208700 -198.23982 -198.23982 -0.011927794 -0.032192229 -0.031542941 0.027951788 -198.23982 0 1208800 -198.23982 -198.23982 -0.00028742218 -0.00081602119 0.00044445918 -0.00049070453 -198.23982 0 1208857 -198.23982 -198.23982 3.0626362e-05 3.6049649e-05 1.9033786e-05 3.6795652e-05 -198.23982 0 Loop time of 8.7415 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.239463189 -198.239821769 -198.239821769 Force two-norm initial, final = 0.371165 5.80555e-07 Force max component initial, final = 0.262522 1.18202e-07 Final line search alpha, max atom move = 1 1.18202e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4972 | 7.4972 | 7.4972 | 0.0 | 85.77 Neigh | 0.60655 | 0.60655 | 0.60655 | 0.0 | 6.94 Comm | 0.090552 | 0.090552 | 0.090552 | 0.0 | 1.04 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.5459 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23098 ave 23098 max 23098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23098 Ave neighs/atom = 199.121 Neighbor list builds = 127 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 : 1208857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208857 -198.25611 -198.25611 -7.0333443 79.261599 -64.119805 -36.241827 -198.25611 0 1208900 -198.25631 -198.25631 0.021073249 -0.0063670928 0.55644166 -0.48685482 -198.25631 0 1209000 -198.25632 -198.25632 -0.12016301 -0.26202061 -0.048810146 -0.049658281 -198.25632 0 1209100 -198.25632 -198.25632 -0.1736995 -0.17207016 -0.15195811 -0.19707024 -198.25632 0 1209200 -198.25632 -198.25632 -0.31237641 -0.15666298 -0.22931781 -0.55114843 -198.25632 0 1209300 -198.25632 -198.25632 4.2134276e-06 -0.00028807663 0.0011557361 -0.00085501919 -198.25632 0 1209400 -198.25632 -198.25632 2.8571338e-05 0.00011429493 -6.9094019e-05 4.0513104e-05 -198.25632 0 1209404 -198.25632 -198.25632 -1.8455444e-06 -3.222429e-06 1.063946e-06 -3.3781502e-06 -198.25632 0 Loop time of 9.0861 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.256110274 -198.256322039 -198.256322039 Force two-norm initial, final = 0.348061 1.12974e-07 Force max component initial, final = 0.2543 2.70913e-08 Final line search alpha, max atom move = 1 2.70913e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2751 | 8.2751 | 8.2751 | 0.0 | 91.07 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 1.28 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 2.25 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.23 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.24 Other | | 0.4477 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209404 -198.26065 -198.26065 -1.6579015 70.638513 -65.288704 -10.323514 -198.26065 0 1209500 -198.26074 -198.26074 0.11830825 0.26049949 0.13861798 -0.04419271 -198.26074 0 1209600 -198.26074 -198.26074 0.051010983 0.058621331 0.10255784 -0.0081462185 -198.26074 0 1209700 -198.26074 -198.26074 -0.14352146 -0.22230423 -0.14732808 -0.060932061 -198.26074 0 1209800 -198.26074 -198.26074 -0.13067707 -0.043783089 -0.19084669 -0.15740142 -198.26074 0 1209900 -198.26074 -198.26074 -0.0022007319 -0.0032438596 -0.00097105847 -0.0023872776 -198.26074 0 1210000 -198.26074 -198.26074 -0.0014395137 -0.0011408474 -0.002609425 -0.00056826887 -198.26074 0 1210100 -198.26074 -198.26074 -0.0019497666 -0.0028980556 -0.0013627931 -0.0015884511 -198.26074 0 1210162 -198.26074 -198.26074 -5.2820159e-08 -1.6037282e-07 -4.3328748e-07 4.3519983e-07 -198.26074 0 Loop time of 12.5028 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.260653496 -198.260740945 -198.260740945 Force two-norm initial, final = 0.31051 4.38592e-08 Force max component initial, final = 0.226624 1.06771e-08 Final line search alpha, max atom move = 0.5 5.33855e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 91.73 Neigh | 0.0032091 | 0.0032091 | 0.0032091 | 0.0 | 0.03 Comm | 0.22996 | 0.22996 | 0.22996 | 0.0 | 1.84 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.01 Other | | 0.7993 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 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 : 1210162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210162 -198.24995 -198.24995 5.018747 56.255516 -63.841227 22.641952 -198.24995 0 1210200 -198.25006 -198.25006 -0.31442756 -0.55294872 -0.5944472 0.20411324 -198.25006 0 1210300 -198.25006 -198.25006 0.05099983 0.18578641 0.083091865 -0.11587879 -198.25006 0 1210400 -198.25006 -198.25006 0.068667061 0.010789796 0.22716083 -0.03194944 -198.25006 0 1210500 -198.25006 -198.25006 0.017194317 0.0096077372 0.023503313 0.0184719 -198.25006 0 1210600 -198.25006 -198.25006 -0.010270054 -0.029628154 -0.015677494 0.014495487 -198.25006 0 1210700 -198.25006 -198.25006 -3.3548343e-05 1.5923703e-05 -4.7332518e-05 -6.9236213e-05 -198.25006 0 1210800 -198.25006 -198.25006 -7.1454471e-06 0.00012072832 3.2799615e-06 -0.00014544462 -198.25006 0 1210876 -198.25006 -198.25006 2.7485383e-06 -5.6990171e-06 1.8671674e-06 1.2077465e-05 -198.25006 0 Loop time of 11.9272 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249952429 -198.250062638 -198.250062638 Force two-norm initial, final = 0.282978 4.33229e-08 Force max component initial, final = 0.204815 3.87454e-08 Final line search alpha, max atom move = 1 3.87454e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.021 | 11.021 | 11.021 | 0.0 | 92.40 Neigh | 0.056077 | 0.056077 | 0.056077 | 0.0 | 0.47 Comm | 0.21337 | 0.21337 | 0.21337 | 0.0 | 1.79 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.022137 | 0.022137 | 0.022137 | 0.0 | 0.19 Other | | 0.6142 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23346 ave 23346 max 23346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23346 Ave neighs/atom = 201.259 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 : 1210876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210876 -198.22224 -198.22224 12.486407 37.208117 -59.899057 60.150162 -198.22224 0 1210900 -198.22259 -198.22259 0.67856696 0.5478896 1.2103065 0.27750481 -198.22259 0 1211000 -198.22262 -198.22262 1.6687954 2.4125592 1.9593677 0.63445913 -198.22262 0 1211100 -198.22262 -198.22262 -0.093576612 0.54819711 -0.21141819 -0.61750875 -198.22262 0 1211200 -198.22263 -198.22263 -0.38400912 -0.40992338 -0.53688029 -0.2052237 -198.22263 0 1211300 -198.22263 -198.22263 0.0017702051 0.037319641 -0.0028358374 -0.029173189 -198.22263 0 1211400 -198.22263 -198.22263 -0.00049382353 -0.00053212448 -0.00050200003 -0.00044734607 -198.22263 0 1211500 -198.22263 -198.22263 -2.3628697e-06 -2.9910881e-06 -3.1035311e-06 -9.9398993e-07 -198.22263 0 1211528 -198.22263 -198.22263 -1.7511575e-06 -4.0807518e-06 -2.10393e-06 9.3120919e-07 -198.22263 0 Loop time of 10.9776 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222241077 -198.222627413 -198.222627413 Force two-norm initial, final = 0.300236 1.72985e-08 Force max component initial, final = 0.192979 1.30912e-08 Final line search alpha, max atom move = 1 1.30912e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.039 | 10.039 | 10.039 | 0.0 | 91.45 Neigh | 0.25239 | 0.25239 | 0.25239 | 0.0 | 2.30 Comm | 0.11364 | 0.11364 | 0.11364 | 0.0 | 1.04 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.01 Other | | 0.5711 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23330 ave 23330 max 23330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23330 Ave neighs/atom = 201.121 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 : 1211528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211528 -198.17774 -198.17774 13.888663 17.218452 -53.93601 78.383546 -198.17774 0 1211600 -198.17857 -198.17857 0.48504894 -1.607545 7.3205952 -4.2579034 -198.17857 0 1211700 -198.17862 -198.17862 0.026223409 -0.85806734 0.061709662 0.8750279 -198.17862 0 1211800 -198.17863 -198.17863 0.10933149 0.029065469 0.066187593 0.23274141 -198.17863 0 1211900 -198.17863 -198.17863 -0.055712814 -0.092657378 -0.051528865 -0.022952197 -198.17863 0 1212000 -198.17863 -198.17863 0.0041718212 -0.0080551104 0.069768325 -0.049197751 -198.17863 0 1212100 -198.17863 -198.17863 0.0036969814 0.0052354221 0.0040072573 0.0018482648 -198.17863 0 1212173 -198.17863 -198.17863 -0.0068365401 -0.0046640472 0.0013119965 -0.01715757 -198.17863 0 Loop time of 11.5703 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177742145 -198.178627994 -198.178627994 Force two-norm initial, final = 0.317221 5.77937e-05 Force max component initial, final = 0.251496 5.50426e-05 Final line search alpha, max atom move = 1 5.50426e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.012 | 10.012 | 10.012 | 0.0 | 86.53 Neigh | 0.79552 | 0.79552 | 0.79552 | 0.0 | 6.88 Comm | 0.21573 | 0.21573 | 0.21573 | 0.0 | 1.86 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.017693 | 0.017693 | 0.017693 | 0.0 | 0.15 Other | | 0.5292 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212173 -198.11894 -198.11894 29.252042 -3.3545361 -42.963862 134.07452 -198.11894 0 1212200 -198.12044 -198.12044 -4.4446475 11.090606 -11.395294 -13.029254 -198.12044 0 1212300 -198.1206 -198.1206 2.8175788 3.3562589 3.9561413 1.1403363 -198.1206 0 1212400 -198.1206 -198.1206 -0.38433987 -0.086979769 -0.021327269 -1.0447126 -198.1206 0 1212500 -198.1206 -198.1206 0.039859153 0.16327593 0.070030768 -0.11372924 -198.1206 0 1212600 -198.1206 -198.1206 -0.006278544 -0.018743686 -0.0070902001 0.0069982545 -198.1206 0 1212700 -198.1206 -198.1206 -0.0048225762 -0.0035613962 0.0021024015 -0.013008734 -198.1206 0 1212800 -198.1206 -198.1206 -0.0022272228 -0.0027274736 0.00019692786 -0.0041511226 -198.1206 0 1212900 -198.1206 -198.1206 0.0057422729 -0.044918213 -0.026641589 0.088786621 -198.1206 0 1213000 -198.1206 -198.1206 1.361695e-06 4.5218241e-05 -4.6228009e-05 5.094853e-06 -198.1206 0 1213100 -198.1206 -198.1206 8.0089803e-08 1.397282e-07 2.45199e-08 7.6021307e-08 -198.1206 0 1213143 -198.1206 -198.1206 -1.1744297e-09 -2.8247641e-08 -2.4413665e-08 4.9138018e-08 -198.1206 0 Loop time of 16.6367 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.118943396 -198.120601013 -198.120601013 Force two-norm initial, final = 0.461044 2.17942e-10 Force max component initial, final = 0.430243 1.57653e-10 Final line search alpha, max atom move = 1 1.57653e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 88.09 Neigh | 0.68837 | 0.68837 | 0.68837 | 0.0 | 4.14 Comm | 0.33897 | 0.33897 | 0.33897 | 0.0 | 2.04 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.022634 | 0.022634 | 0.022634 | 0.0 | 0.14 Other | | 0.9304 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 136 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213143 -198.04889 -198.04889 34.652381 -27.196517 -37.963456 169.11712 -198.04889 0 1213200 -198.05128 -198.05128 2.1233562 4.624947 4.4353147 -2.6901931 -198.05128 0 1213300 -198.05144 -198.05144 6.8307861 3.7975618 3.1664969 13.5283 -198.05144 0 1213400 -198.05148 -198.05148 1.5070072 2.0967476 2.5776404 -0.15336653 -198.05148 0 1213500 -198.05148 -198.05148 0.035142695 0.059128701 0.032467621 0.013831763 -198.05148 0 1213600 -198.05148 -198.05148 0.032580066 -0.14878194 0.10740593 0.13911621 -198.05148 0 1213700 -198.05148 -198.05148 0.0058864171 0.022318544 2.1524985e-05 -0.0046808176 -198.05148 0 1213800 -198.05148 -198.05148 0.0101495 0.051216358 -0.067503186 0.046735328 -198.05148 0 1213900 -198.05148 -198.05148 0.034479992 0.028768076 0.027734705 0.046937196 -198.05148 0 1213982 -198.05148 -198.05148 0.00010134937 0.00049301401 -0.00071845708 0.00052949118 -198.05148 0 Loop time of 15.4341 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048888882 -198.051480811 -198.051480811 Force two-norm initial, final = 0.57369 4.01124e-06 Force max component initial, final = 0.542794 2.30672e-06 Final line search alpha, max atom move = 1 2.30672e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 82.28 Neigh | 1.5925 | 1.5925 | 1.5925 | 0.0 | 10.32 Comm | 0.40653 | 0.40653 | 0.40653 | 0.0 | 2.63 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 0.734 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 312 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213982 -197.97237 -197.97237 35.052645 -37.702684 -30.800158 173.66078 -197.97237 0 1214000 -197.97481 -197.97481 -10.189238 -16.192505 -6.3202583 -8.054951 -197.97481 0 1214100 -197.97523 -197.97523 -1.2914911 0.04649589 3.7404982 -7.6614674 -197.97523 0 1214200 -197.9753 -197.9753 1.2952543 0.22622163 0.59656717 3.0629741 -197.9753 0 1214300 -197.97532 -197.97532 0.14486541 0.48968699 0.41427892 -0.4693697 -197.97532 0 1214400 -197.97532 -197.97532 0.0049014232 0.0097309168 0.060631724 -0.055658371 -197.97532 0 1214500 -197.97532 -197.97532 -0.0051558467 -0.0055378692 -0.0031367114 -0.0067929595 -197.97532 0 1214597 -197.97532 -197.97532 -0.0067472934 -0.0036596184 -0.011004127 -0.0055781351 -197.97532 0 Loop time of 12.3132 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 = -197.972368275 -197.975319027 -197.975319027 Force two-norm initial, final = 0.591626 4.17441e-05 Force max component initial, final = 0.557523 3.53391e-05 Final line search alpha, max atom move = 1 3.53391e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1461 | 9.1461 | 9.1461 | 0.0 | 74.28 Neigh | 2.1006 | 2.1006 | 2.1006 | 0.0 | 17.06 Comm | 0.45904 | 0.45904 | 0.45904 | 0.0 | 3.73 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.017827 | 0.017827 | 0.017827 | 0.0 | 0.14 Other | | 0.5895 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 416 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214597 -197.89348 -197.89348 33.327183 -46.990612 -29.568614 176.54077 -197.89348 0 1214600 -197.89433 -197.89433 52.297805 71.74267 -135.02333 220.17408 -197.89433 0 1214700 -197.89663 -197.89663 -9.1701186 -19.300108 -10.979279 2.7690315 -197.89663 0 1214800 -197.89665 -197.89665 -0.4270804 -0.50256521 0.40121302 -1.179889 -197.89665 0 1214900 -197.89665 -197.89665 0.07141465 0.19555513 0.074197858 -0.055509042 -197.89665 0 1215000 -197.89665 -197.89665 0.021177347 -0.04048767 0.2186062 -0.11458649 -197.89665 0 1215053 -197.89665 -197.89665 0.011050387 0.012373705 0.0074717481 0.013305709 -197.89665 0 Loop time of 8.29011 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.893478439 -197.896653437 -197.896653437 Force two-norm initial, final = 0.607717 7.30349e-05 Force max component initial, final = 0.566934 4.27201e-05 Final line search alpha, max atom move = 1 4.27201e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9118 | 6.9118 | 6.9118 | 0.0 | 83.37 Neigh | 0.71936 | 0.71936 | 0.71936 | 0.0 | 8.68 Comm | 0.20483 | 0.20483 | 0.20483 | 0.0 | 2.47 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.01 Other | | 0.4528 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 148 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215053 -197.81647 -197.81647 29.732164 -58.802529 -27.098179 175.0972 -197.81647 0 1215100 -197.8192 -197.8192 -3.9413487 -7.0679702 -4.6381914 -0.11788441 -197.8192 0 1215200 -197.8194 -197.8194 -0.28239978 -0.18510151 0.69801892 -1.3601168 -197.8194 0 1215300 -197.8194 -197.8194 -0.04126744 -0.088281156 0.016644671 -0.052165835 -197.8194 0 1215400 -197.8194 -197.8194 -0.0049788488 -0.25065371 0.35444726 -0.11873009 -197.8194 0 1215500 -197.8194 -197.8194 -0.013353492 -0.014591576 -0.025567874 9.8973667e-05 -197.8194 0 1215600 -197.8194 -197.8194 0.016098008 0.017976338 0.009140748 0.021176938 -197.8194 0 1215700 -197.8194 -197.8194 -0.0084864321 -0.0039661054 -0.0049898827 -0.016503308 -197.8194 0 1215800 -197.8194 -197.8194 0.00010616422 0.0047616607 -0.0040129251 -0.00043024296 -197.8194 0 1215900 -197.8194 -197.8194 5.682816e-07 -1.2939917e-06 -9.6450769e-07 3.9633442e-06 -197.8194 0 1216000 -197.8194 -197.8194 -1.5319506e-08 -2.7056287e-07 2.9043839e-07 -6.5834039e-08 -197.8194 0 1216100 -197.8194 -197.8194 5.4498898e-10 -5.2564212e-09 4.7051174e-09 2.1862707e-09 -197.8194 0 1216193 -197.8194 -197.8194 -7.9931614e-10 -7.5677231e-11 -2.2996071e-09 -2.2664063e-11 -197.8194 0 Loop time of 19.3278 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.816470008 -197.81939924 -197.81939924 Force two-norm initial, final = 0.612641 7.51022e-12 Force max component initial, final = 0.562493 7.3895e-12 Final line search alpha, max atom move = 1 7.3895e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.41 | 17.41 | 17.41 | 0.0 | 90.08 Neigh | 0.60187 | 0.60187 | 0.60187 | 0.0 | 3.11 Comm | 0.3964 | 0.3964 | 0.3964 | 0.0 | 2.05 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.03932 | 0.03932 | 0.03932 | 0.0 | 0.20 Other | | 0.8799 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 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 : 1216193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216193 -197.83523 -197.83523 -13.019726 -1.4337799 28.697065 -66.322464 -197.83523 0 1216200 -197.83535 -197.83535 2.3742456 2.2265713 3.0722286 1.823937 -197.83535 0 1216300 -197.83547 -197.83547 -0.68177448 -0.15733912 -3.1029978 1.2150135 -197.83547 0 1216400 -197.83547 -197.83547 0.22752676 0.2302122 -0.010749634 0.4631177 -197.83547 0 1216500 -197.83547 -197.83547 -0.32927232 -0.38937175 -0.077457481 -0.52098774 -197.83547 0 1216600 -197.83547 -197.83547 -0.021862818 0.29121913 -0.076638686 -0.2801689 -197.83547 0 1216700 -197.83547 -197.83547 0.021416083 0.0060966734 0.025987223 0.032164351 -197.83547 0 1216800 -197.83547 -197.83547 -0.01946597 -0.036779819 -0.012216085 -0.0094020054 -197.83547 0 1216900 -197.83547 -197.83547 0.0016089732 0.00011845772 -0.0029847283 0.0076931903 -197.83547 0 1217000 -197.83547 -197.83547 -2.2870071e-05 1.5983598e-05 -3.8939507e-05 -4.5654304e-05 -197.83547 0 1217100 -197.83547 -197.83547 -9.2267554e-08 -7.8952357e-08 -6.3604926e-08 -1.3424538e-07 -197.83547 0 1217200 -197.83547 -197.83547 2.3313524e-10 1.6975906e-10 2.1996321e-10 3.0968344e-10 -197.83547 0 1217206 -197.83547 -197.83547 8.0600871e-10 -2.2070826e-09 5.1934381e-09 -5.6832931e-10 -197.83547 0 Loop time of 16.901 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.835230091 -197.835469966 -197.835469966 Force two-norm initial, final = 0.233782 1.82703e-11 Force max component initial, final = 0.213122 1.66855e-11 Final line search alpha, max atom move = 1 1.66855e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.208 | 15.208 | 15.208 | 0.0 | 89.98 Neigh | 0.38621 | 0.38621 | 0.38621 | 0.0 | 2.29 Comm | 0.35612 | 0.35612 | 0.35612 | 0.0 | 2.11 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.13 Other | | 0.9278 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 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 : 1217206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217206 -197.76096 -197.76096 48.557132 -53.989965 -7.6706224 207.33198 -197.76096 0 1217300 -197.7639 -197.7639 0.41840997 -3.1058639 -0.074087517 4.4351814 -197.7639 0 1217400 -197.76393 -197.76393 5.8375636e-05 -0.14507314 -1.9571543 2.1024025 -197.76393 0 1217500 -197.76394 -197.76394 -0.072601346 -0.081254265 -0.072482842 -0.064066932 -197.76394 0 1217600 -197.76394 -197.76394 -0.29139108 -0.43900245 -0.024681686 -0.41048911 -197.76394 0 1217700 -197.76394 -197.76394 0.00033450134 0.0011110731 -0.0010433715 0.00093580241 -197.76394 0 1217800 -197.76394 -197.76394 0.00026415334 0.00013580461 0.00042029405 0.00023636136 -197.76394 0 1217900 -197.76394 -197.76394 -2.6766987e-07 3.2840931e-06 1.7444074e-06 -5.8315101e-06 -197.76394 0 1218000 -197.76394 -197.76394 1.1778334e-08 -3.5105236e-08 -8.0800083e-08 1.5124032e-07 -197.76394 0 1218100 -197.76394 -197.76394 -2.2860201e-09 2.8044725e-10 -8.0198515e-09 8.8134395e-10 -197.76394 0 1218116 -197.76394 -197.76394 3.0540368e-09 7.0347668e-11 3.8404603e-09 5.2513025e-09 -197.76394 0 Loop time of 15.7797 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.760958828 -197.763937907 -197.763937907 Force two-norm initial, final = 0.699303 2.29153e-11 Force max component initial, final = 0.666182 1.68703e-11 Final line search alpha, max atom move = 1 1.68703e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.898 | 13.898 | 13.898 | 0.0 | 88.07 Neigh | 0.76465 | 0.76465 | 0.76465 | 0.0 | 4.85 Comm | 0.32641 | 0.32641 | 0.32641 | 0.0 | 2.07 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0023282 | 0.0023282 | 0.0023282 | 0.0 | 0.01 Other | | 0.788 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 158 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218116 -197.69631 -197.69631 24.667892 -74.800127 -8.6748369 157.47864 -197.69631 0 1218200 -197.69833 -197.69833 -2.7344303 -3.1430637 -1.8925669 -3.1676602 -197.69833 0 1218300 -197.69838 -197.69838 -4.5609662 -3.5971229 -1.876249 -8.2095266 -197.69838 0 1218400 -197.69839 -197.69839 -0.97096259 -0.74289675 -0.78589347 -1.3840976 -197.69839 0 1218500 -197.69839 -197.69839 0.064717637 0.0072721004 0.25201905 -0.065138236 -197.69839 0 1218600 -197.69839 -197.69839 0.073869088 0.053698776 0.20847877 -0.040570277 -197.69839 0 1218700 -197.69839 -197.69839 0.001073392 0.00027030916 0.0038955355 -0.00094566873 -197.69839 0 1218730 -197.69839 -197.69839 0.0014493374 0.0031352582 0.0054825887 -0.0042698348 -197.69839 0 Loop time of 11.4405 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 = -197.696310549 -197.698391436 -197.698391436 Force two-norm initial, final = 0.570972 2.46328e-05 Force max component initial, final = 0.50617 1.76252e-05 Final line search alpha, max atom move = 1 1.76252e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1925 | 9.1925 | 9.1925 | 0.0 | 80.35 Neigh | 1.2904 | 1.2904 | 1.2904 | 0.0 | 11.28 Comm | 0.28993 | 0.28993 | 0.28993 | 0.0 | 2.53 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.19 Other | | 0.6455 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 254 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218730 -197.63914 -197.63914 18.231577 -72.746064 -9.5991908 137.03998 -197.63914 0 1218800 -197.64064 -197.64064 0.39157273 -1.0262728 -0.46791166 2.6689026 -197.64064 0 1218900 -197.64068 -197.64068 0.45898929 1.0841507 1.2711582 -0.97834111 -197.64068 0 1219000 -197.64068 -197.64068 -0.023187909 -0.14424788 -0.20346702 0.27815117 -197.64068 0 1219100 -197.64068 -197.64068 0.096047977 0.12979662 -0.084691767 0.24303908 -197.64068 0 1219200 -197.64068 -197.64068 -0.0028276347 0.0032626987 -0.0086739125 -0.0030716904 -197.64068 0 1219246 -197.64068 -197.64068 -0.016451179 -0.014086944 -0.018019439 -0.017247153 -197.64068 0 Loop time of 9.51678 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.639141533 -197.640681906 -197.640681906 Force two-norm initial, final = 0.508127 9.768e-05 Force max component initial, final = 0.440579 5.79371e-05 Final line search alpha, max atom move = 1 5.79371e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8879 | 7.8879 | 7.8879 | 0.0 | 82.88 Neigh | 0.95981 | 0.95981 | 0.95981 | 0.0 | 10.09 Comm | 0.21939 | 0.21939 | 0.21939 | 0.0 | 2.31 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.4482 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 191 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219246 -197.59186 -197.59186 7.5578997 -74.679606 -8.5276033 105.88091 -197.59186 0 1219300 -197.59276 -197.59276 8.5805356 5.5100022 8.8450826 11.386522 -197.59276 0 1219400 -197.59283 -197.59283 -0.87378014 -0.43853374 -1.1741265 -1.0086801 -197.59283 0 1219500 -197.59284 -197.59284 0.83858449 1.0524491 0.81515806 0.64814635 -197.59284 0 1219600 -197.59284 -197.59284 0.033407006 0.082913035 0.11217808 -0.094870102 -197.59284 0 1219700 -197.59284 -197.59284 -0.0047101919 -0.00025521291 0.063996375 -0.077871738 -197.59284 0 1219800 -197.59284 -197.59284 -0.11588965 -0.10903847 -0.10436525 -0.13426524 -197.59284 0 1219900 -197.59284 -197.59284 -0.012892441 -0.048504402 -0.011980058 0.021807138 -197.59284 0 1220000 -197.59284 -197.59284 0.00026975467 -0.00052242379 0.00072377645 0.00060791136 -197.59284 0 1220030 -197.59284 -197.59284 -0.00038964595 -0.00050071703 -0.00038264188 -0.00028557895 -197.59284 0 Loop time of 13.6587 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.591858603 -197.592840431 -197.592840431 Force two-norm initial, final = 0.424084 4.00328e-06 Force max component initial, final = 0.340456 1.61058e-06 Final line search alpha, max atom move = 1 1.61058e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.026 | 12.026 | 12.026 | 0.0 | 88.05 Neigh | 0.60179 | 0.60179 | 0.60179 | 0.0 | 4.41 Comm | 0.35137 | 0.35137 | 0.35137 | 0.0 | 2.57 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.01 Other | | 0.677 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220030 -197.55603 -197.55603 20.030941 -35.104785 2.2090095 92.988597 -197.55603 0 1220100 -197.55666 -197.55666 2.9043391 1.4871106 4.4761635 2.7497431 -197.55666 0 1220200 -197.55668 -197.55668 -1.0736437 -0.86743074 -1.1669095 -1.1865909 -197.55668 0 1220300 -197.55668 -197.55668 0.17430373 0.19217626 0.19605222 0.13468272 -197.55668 0 1220400 -197.55668 -197.55668 -0.042364774 -0.013759968 -0.069194209 -0.044140145 -197.55668 0 1220500 -197.55668 -197.55668 -0.00083084288 -0.00053213157 -0.00095365893 -0.0010067381 -197.55668 0 1220600 -197.55668 -197.55668 -0.00037971852 -0.00030647626 -0.00050902923 -0.00032365009 -197.55668 0 1220700 -197.55668 -197.55668 -2.187871e-05 -7.0582201e-05 1.6591093e-05 -1.1645022e-05 -197.55668 0 1220751 -197.55668 -197.55668 -2.7218126e-07 -8.456181e-08 -3.9332756e-07 -3.386544e-07 -197.55668 0 Loop time of 12.6643 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.556025926 -197.556682898 -197.556682898 Force two-norm initial, final = 0.325199 4.10864e-08 Force max component initial, final = 0.299033 1.01328e-08 Final line search alpha, max atom move = 1 1.01328e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 87.34 Neigh | 0.66789 | 0.66789 | 0.66789 | 0.0 | 5.27 Comm | 0.33354 | 0.33354 | 0.33354 | 0.0 | 2.63 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.01 Other | | 0.5997 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220751 -197.53224 -197.53224 17.350605 -15.457728 -0.73202378 68.241568 -197.53224 0 1220800 -197.53256 -197.53256 -2.6677928 -2.7041257 -4.3927355 -0.90651723 -197.53256 0 1220900 -197.53257 -197.53257 1.1149577 1.79968 1.7000084 -0.15481522 -197.53257 0 1221000 -197.53257 -197.53257 0.1949489 -0.29263125 0.065476024 0.81200193 -197.53257 0 1221100 -197.53257 -197.53257 0.2074722 0.29170277 0.73082152 -0.40010769 -197.53257 0 1221200 -197.53257 -197.53257 -0.0039539603 0.0077415959 -0.014414366 -0.0051891106 -197.53257 0 1221300 -197.53257 -197.53257 0.00080890575 0.00025062254 0.0018796381 0.0002964566 -197.53257 0 1221400 -197.53257 -197.53257 -0.00014558692 0.00016490351 -0.00047536922 -0.00012629505 -197.53257 0 1221500 -197.53257 -197.53257 2.2755299e-07 -6.2071284e-06 8.9021594e-06 -2.012372e-06 -197.53257 0 1221600 -197.53257 -197.53257 -1.4127167e-09 4.1640456e-08 -7.4122344e-08 2.8243737e-08 -197.53257 0 1221700 -197.53257 -197.53257 1.375563e-08 2.8580153e-08 -1.3484802e-08 2.617154e-08 -197.53257 0 1221718 -197.53257 -197.53257 3.1101031e-09 5.531154e-09 3.299175e-09 4.9998035e-10 -197.53257 0 Loop time of 16.432 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.532240988 -197.532574413 -197.532574413 Force two-norm initial, final = 0.22874 2.62409e-11 Force max component initial, final = 0.219486 1.77929e-11 Final line search alpha, max atom move = 1 1.77929e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 90.10 Neigh | 0.54513 | 0.54513 | 0.54513 | 0.0 | 3.32 Comm | 0.3051 | 0.3051 | 0.3051 | 0.0 | 1.86 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022848 | 0.022848 | 0.022848 | 0.0 | 0.14 Other | | 0.7532 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22809 ave 22809 max 22809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22809 Ave neighs/atom = 196.629 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221718 -197.52042 -197.52042 -0.24242153 -22.987091 -7.5659466 29.825773 -197.52042 0 1221800 -197.5205 -197.5205 1.1463398 1.2394008 1.5847388 0.61487994 -197.5205 0 1221900 -197.5205 -197.5205 -0.11618284 -0.38043084 -0.32389478 0.3557771 -197.5205 0 1222000 -197.5205 -197.5205 -0.1516629 0.04707125 0.24947779 -0.75153773 -197.5205 0 1222100 -197.5205 -197.5205 -0.020872395 -0.14857101 -0.065560734 0.15151456 -197.5205 0 1222148 -197.5205 -197.5205 -0.007374572 -0.006214087 -0.0082026859 -0.007706943 -197.5205 0 Loop time of 7.44859 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.520415256 -197.520503003 -197.520503003 Force two-norm initial, final = 0.12491 5.65339e-05 Force max component initial, final = 0.0959412 2.63872e-05 Final line search alpha, max atom move = 1 2.63872e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5003 | 6.5003 | 6.5003 | 0.0 | 87.27 Neigh | 0.34099 | 0.34099 | 0.34099 | 0.0 | 4.58 Comm | 0.20682 | 0.20682 | 0.20682 | 0.0 | 2.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.02 Other | | 0.3992 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1222148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222148 -197.52165 -197.52165 -9.6808063 -11.297044 -7.3759983 -10.369376 -197.52165 0 1222200 -197.52166 -197.52166 0.31826243 -0.060063427 0.050486175 0.96436456 -197.52166 0 1222300 -197.52166 -197.52166 0.048149527 0.19732167 -0.31611242 0.26323933 -197.52166 0 1222400 -197.52166 -197.52166 0.086448 0.11747368 -0.08692173 0.22879205 -197.52166 0 1222500 -197.52166 -197.52166 -0.0032137317 0.009596549 -0.0025030323 -0.016734712 -197.52166 0 1222600 -197.52166 -197.52166 -0.065017042 -0.024008362 -0.086046632 -0.084996131 -197.52166 0 1222700 -197.52166 -197.52166 -0.00086973563 0.0010577287 -0.0055051254 0.0018381898 -197.52166 0 1222800 -197.52166 -197.52166 -7.371624e-05 0.0010062253 -0.0033256884 0.0020983144 -197.52166 0 1222900 -197.52166 -197.52166 -0.00089159004 0.00012801506 0.00034548678 -0.003148272 -197.52166 0 1222933 -197.52166 -197.52166 0.00011575307 0.00011889343 0.00012043709 0.00010792869 -197.52166 0 Loop time of 12.9497 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.521653435 -197.521662294 -197.521662294 Force two-norm initial, final = 0.0551047 8.64065e-07 Force max component initial, final = 0.0363412 3.87413e-07 Final line search alpha, max atom move = 1 3.87413e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.94 | 11.94 | 11.94 | 0.0 | 92.21 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.18 Comm | 0.23578 | 0.23578 | 0.23578 | 0.0 | 1.82 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.30 Other | | 0.711 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 1222933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222933 -197.53593 -197.53593 14.113707 37.568331 8.1658069 -3.3930171 -197.53593 0 1223000 -197.53599 -197.53599 -0.81821842 -1.1848712 -3.084866 1.8150819 -197.53599 0 1223100 -197.53599 -197.53599 -0.9189759 -0.43030312 -1.3768343 -0.94979027 -197.53599 0 1223200 -197.53599 -197.53599 -0.069587899 -0.049112043 -0.14066375 -0.018987907 -197.53599 0 1223300 -197.53599 -197.53599 3.4625843e-05 -6.1459643e-05 -3.5784358e-05 0.00020112153 -197.53599 0 1223316 -197.53599 -197.53599 0.015714851 0.01412259 0.016351567 0.016670396 -197.53599 0 Loop time of 6.42903 on 1 procs for 383 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535930019 -197.535993212 -197.535993212 Force two-norm initial, final = 0.125585 8.80477e-05 Force max component initial, final = 0.120845 5.36282e-05 Final line search alpha, max atom move = 1 5.36282e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8907 | 5.8907 | 5.8907 | 0.0 | 91.63 Neigh | 0.12081 | 0.12081 | 0.12081 | 0.0 | 1.88 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 3.06 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.33 Other | | 0.1992 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1223316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223316 -197.56222 -197.56222 -0.47054128 31.184693 18.714246 -51.310563 -197.56222 0 1223400 -197.56249 -197.56249 2.0831508 3.7575249 1.9865769 0.50535067 -197.56249 0 1223500 -197.5625 -197.5625 -0.89783643 -0.36912613 -2.6405712 0.316188 -197.5625 0 1223600 -197.56251 -197.56251 0.17675557 0.25780671 0.28013793 -0.0076779262 -197.56251 0 1223700 -197.56251 -197.56251 0.018948925 0.014560248 0.0053796306 0.036906897 -197.56251 0 1223800 -197.56251 -197.56251 -0.0085124909 -0.0062551105 -0.015642989 -0.0036393735 -197.56251 0 1223900 -197.56251 -197.56251 4.0002653e-05 3.5986479e-05 9.6175429e-05 -1.2153949e-05 -197.56251 0 1224000 -197.56251 -197.56251 1.1612195e-06 -1.9301818e-07 -1.0796239e-05 1.4472916e-05 -197.56251 0 1224100 -197.56251 -197.56251 -1.1491193e-08 2.6046297e-07 7.1460696e-08 -3.6639724e-07 -197.56251 0 1224200 -197.56251 -197.56251 3.3206336e-09 1.8351077e-09 7.1306149e-09 9.9617808e-10 -197.56251 0 1224300 -197.56251 -197.56251 -7.3317388e-10 2.7087723e-10 -1.7124075e-09 -7.5799141e-10 -197.56251 0 1224348 -197.56251 -197.56251 -1.3768894e-09 -1.090256e-09 -2.355282e-09 -6.8513026e-10 -197.56251 0 Loop time of 17.3066 on 1 procs for 1032 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.562222466 -197.562505578 -197.562505578 Force two-norm initial, final = 0.206023 8.86183e-12 Force max component initial, final = 0.165062 7.57622e-12 Final line search alpha, max atom move = 1 7.57622e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 90.13 Neigh | 0.45852 | 0.45852 | 0.45852 | 0.0 | 2.65 Comm | 0.27308 | 0.27308 | 0.27308 | 0.0 | 1.58 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.01 Other | | 0.9731 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 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 : 1224348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224348 -197.59972 -197.59972 -11.454729 37.547394 9.2171459 -81.128728 -197.59972 0 1224400 -197.60029 -197.60029 3.6845835 4.6794618 4.0523732 2.3219156 -197.60029 0 1224500 -197.60036 -197.60036 0.47315447 -0.79807998 0.0092202073 2.2083232 -197.60036 0 1224600 -197.60037 -197.60037 0.18097596 0.18256933 0.099502758 0.26085579 -197.60037 0 1224700 -197.60037 -197.60037 0.010137707 0.019230488 -0.061002714 0.072185346 -197.60037 0 1224800 -197.60037 -197.60037 -0.0048588465 -0.0029923577 -0.0057524823 -0.0058316996 -197.60037 0 1224900 -197.60037 -197.60037 -6.1760875e-05 0.0011042351 -0.00073396805 -0.00055554972 -197.60037 0 1224946 -197.60037 -197.60037 -0.00012626907 -0.00028493224 -0.00017825482 8.4379849e-05 -197.60037 0 Loop time of 10.5669 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.599715313 -197.600371022 -197.600371022 Force two-norm initial, final = 0.294877 1.21282e-06 Force max component initial, final = 0.260968 9.1631e-07 Final line search alpha, max atom move = 1 9.1631e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0795 | 9.0795 | 9.0795 | 0.0 | 85.92 Neigh | 0.67883 | 0.67883 | 0.67883 | 0.0 | 6.42 Comm | 0.26435 | 0.26435 | 0.26435 | 0.0 | 2.50 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.21 Other | | 0.5222 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 148 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 : 1224946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224946 -197.64782 -197.64782 -19.052807 55.679713 10.927096 -123.76523 -197.64782 0 1225000 -197.6489 -197.6489 9.6741853 12.300651 8.3818149 8.3400901 -197.6489 0 1225100 -197.64896 -197.64896 -5.3595059 -2.9084655 -5.8375411 -7.332511 -197.64896 0 1225200 -197.64898 -197.64898 0.10985968 0.40932552 -1.618834 1.5390875 -197.64898 0 1225300 -197.64898 -197.64898 0.28846313 0.11816245 0.5529935 0.19423342 -197.64898 0 1225400 -197.64899 -197.64899 0.02612515 -0.04943814 -0.041927105 0.16974069 -197.64899 0 1225500 -197.64899 -197.64899 0.093417455 -0.0023084742 -0.0042963635 0.2868572 -197.64899 0 1225600 -197.64899 -197.64899 0.10075145 -0.00047840916 -0.0037086989 0.30644145 -197.64899 0 1225700 -197.64899 -197.64899 0.067163725 -0.01022368 0.0064385095 0.20527635 -197.64899 0 1225800 -197.64899 -197.64899 0.064299313 0.017002328 0.013227072 0.16266854 -197.64899 0 1225900 -197.64899 -197.64899 0.064009083 0.016221397 0.0034552709 0.17235058 -197.64899 0 1226000 -197.64899 -197.64899 0.0068049754 0.0032333417 0.0036291709 0.013552413 -197.64899 0 1226100 -197.64899 -197.64899 0.0033681733 0.0064662586 0.00033208293 0.0033061785 -197.64899 0 1226200 -197.64899 -197.64899 -0.0072820398 -0.0050690569 -0.0045109965 -0.012266066 -197.64899 0 1226300 -197.64899 -197.64899 0.00072518067 0.0016806924 0.0014541368 -0.00095928721 -197.64899 0 1226303 -197.64899 -197.64899 0.00063541683 0.0023907418 0.00075248982 -0.0012369811 -197.64899 0 Loop time of 23.2756 on 1 procs for 1357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.647822162 -197.648985311 -197.648985311 Force two-norm initial, final = 0.444158 9.10703e-06 Force max component initial, final = 0.398061 7.68658e-06 Final line search alpha, max atom move = 1 7.68658e-06 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.608 | 20.608 | 20.608 | 0.0 | 88.54 Neigh | 1.1395 | 1.1395 | 1.1395 | 0.0 | 4.90 Comm | 0.46911 | 0.46911 | 0.46911 | 0.0 | 2.02 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0029495 | 0.0029495 | 0.0029495 | 0.0 | 0.01 Other | | 1.056 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 216 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226303 -197.70517 -197.70517 -31.81209 55.577682 3.3648384 -154.37879 -197.70517 0 1226400 -197.70691 -197.70691 2.4834543 -5.2120707 13.120381 -0.45794782 -197.70691 0 1226500 -197.70699 -197.70699 5.0125275 5.8386877 3.9022368 5.296658 -197.70699 0 1226600 -197.70699 -197.70699 -0.04227219 -0.077278068 0.052543119 -0.10208162 -197.70699 0 1226700 -197.70699 -197.70699 -0.25439813 -0.22727101 -0.18611627 -0.34980713 -197.70699 0 1226800 -197.70699 -197.70699 -0.018247716 -0.019625006 -0.058075259 0.022957118 -197.70699 0 1226900 -197.70699 -197.70699 -0.037418775 -0.05002966 -0.014129843 -0.048096822 -197.70699 0 1227000 -197.70699 -197.70699 -0.015915491 -0.010642392 -0.013035053 -0.02406903 -197.70699 0 1227100 -197.70699 -197.70699 -8.434573e-05 0.00037133065 -0.00048995459 -0.00013441325 -197.70699 0 1227200 -197.70699 -197.70699 -2.9830475e-07 -4.5554484e-07 -6.0762208e-07 1.6825267e-07 -197.70699 0 1227300 -197.70699 -197.70699 -1.633406e-09 9.2955897e-10 -1.4195478e-09 -4.4102293e-09 -197.70699 0 1227347 -197.70699 -197.70699 -3.3270651e-10 1.812286e-10 -4.345005e-10 -7.4484763e-10 -197.70699 0 Loop time of 18.0956 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705170028 -197.706993696 -197.706993696 Force two-norm initial, final = 0.535604 3.76271e-12 Force max component initial, final = 0.49644 2.39555e-12 Final line search alpha, max atom move = 1 2.39555e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 87.14 Neigh | 1.0215 | 1.0215 | 1.0215 | 0.0 | 5.64 Comm | 0.39059 | 0.39059 | 0.39059 | 0.0 | 2.16 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.13 Other | | 0.8915 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 193 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227347 -197.77011 -197.77011 -28.476758 61.647661 9.3003797 -156.37831 -197.77011 0 1227400 -197.77207 -197.77207 3.5350321 6.6931315 6.8759612 -2.9639966 -197.77207 0 1227500 -197.77219 -197.77219 1.2447831 1.6930884 0.94224746 1.0990133 -197.77219 0 1227600 -197.77219 -197.77219 0.062311499 -0.05525752 -0.14394934 0.38614135 -197.77219 0 1227700 -197.77219 -197.77219 0.018485758 0.30934718 0.67719575 -0.93108566 -197.77219 0 1227800 -197.77219 -197.77219 0.017534963 0.014908129 0.021297663 0.016399097 -197.77219 0 1227900 -197.77219 -197.77219 -0.0073718825 -0.011804685 0.0019167954 -0.012227758 -197.77219 0 1227911 -197.77219 -197.77219 0.011138134 0.015645528 0.0085079305 0.0092609435 -197.77219 0 Loop time of 9.97753 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.770107149 -197.77219185 -197.77219185 Force two-norm initial, final = 0.550672 6.70579e-05 Force max component initial, final = 0.502735 5.02751e-05 Final line search alpha, max atom move = 1 5.02751e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5951 | 8.5951 | 8.5951 | 0.0 | 86.14 Neigh | 0.63161 | 0.63161 | 0.63161 | 0.0 | 6.33 Comm | 0.23309 | 0.23309 | 0.23309 | 0.0 | 2.34 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.5162 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 146 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 : 1227911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227911 -197.84053 -197.84053 -45.623585 51.575882 8.0582224 -196.50486 -197.84053 0 1228000 -197.84334 -197.84334 -2.9838582 -3.9387688 -2.7892671 -2.2235386 -197.84334 0 1228100 -197.8434 -197.8434 2.0235766 1.5190463 0.91348555 3.6381981 -197.8434 0 1228200 -197.8434 -197.8434 0.2231804 0.49026315 0.98916894 -0.80989089 -197.8434 0 1228300 -197.8434 -197.8434 -0.34075469 -0.15548162 -0.62594936 -0.24083308 -197.8434 0 1228400 -197.8434 -197.8434 -0.0020982843 -0.0027085037 0.00081649225 -0.0044028415 -197.8434 0 1228480 -197.8434 -197.8434 -0.00033823872 -0.0002770113 -0.00046631163 -0.00027139322 -197.8434 0 Loop time of 10.3581 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.840528162 -197.843401174 -197.843401174 Force two-norm initial, final = 0.663145 1.96926e-06 Force max component initial, final = 0.631591 1.49836e-06 Final line search alpha, max atom move = 1 1.49836e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6707 | 8.6707 | 8.6707 | 0.0 | 83.71 Neigh | 0.89788 | 0.89788 | 0.89788 | 0.0 | 8.67 Comm | 0.31941 | 0.31941 | 0.31941 | 0.0 | 3.08 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.4687 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 204 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228480 -197.91488 -197.91488 -43.778324 55.947985 9.0141467 -196.2971 -197.91488 0 1228500 -197.91753 -197.91753 9.1374796 -9.6508944 -29.995412 67.058746 -197.91753 0 1228600 -197.91806 -197.91806 -4.9583135 -7.3701285 -9.702023 2.197211 -197.91806 0 1228700 -197.91815 -197.91815 -0.57131003 0.10795687 0.47995955 -2.3018465 -197.91815 0 1228800 -197.91815 -197.91815 -0.48543167 -0.35545775 -0.15002255 -0.9508147 -197.91815 0 1228900 -197.91816 -197.91816 -0.32444804 -0.10293532 -1.0128169 0.14240811 -197.91816 0 1229000 -197.91816 -197.91816 0.017369638 0.026823527 0.0084265389 0.016858848 -197.91816 0 1229100 -197.91816 -197.91816 -0.010628897 -0.010980374 -0.006837906 -0.014068411 -197.91816 0 1229200 -197.91816 -197.91816 -0.0054772326 -0.020015497 0.00026282945 0.0033209696 -197.91816 0 1229300 -197.91816 -197.91816 -2.0924201e-06 -2.8748502e-06 -1.1350255e-06 -2.2673847e-06 -197.91816 0 1229308 -197.91816 -197.91816 2.7735187e-07 -4.341474e-08 -6.5653818e-07 1.5320085e-06 -197.91816 0 Loop time of 14.6261 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.914882738 -197.918155248 -197.918155248 Force two-norm initial, final = 0.666737 8.67824e-09 Force max component initial, final = 0.630711 4.92322e-09 Final line search alpha, max atom move = 0.5 2.46161e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 84.76 Neigh | 0.91423 | 0.91423 | 0.91423 | 0.0 | 6.25 Comm | 0.47873 | 0.47873 | 0.47873 | 0.0 | 3.27 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.12 Other | | 0.8181 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 209 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229308 -197.99106 -197.99106 -29.474428 56.413662 22.94223 -167.77918 -197.99106 0 1229400 -197.99362 -197.99362 -4.8924643 1.1024869 -11.666767 -4.1131128 -197.99362 0 1229500 -197.99371 -197.99371 -1.5370117 -1.9556861 2.1339041 -4.7892532 -197.99371 0 1229600 -197.99373 -197.99373 1.477863 1.122758 -0.94289409 4.253725 -197.99373 0 1229700 -197.99374 -197.99374 0.42088971 0.21483347 0.10591297 0.94192269 -197.99374 0 1229800 -197.99374 -197.99374 0.070361707 0.053352025 0.076019268 0.081713828 -197.99374 0 1229900 -197.99374 -197.99374 0.030077207 0.05399149 -0.010497317 0.046737448 -197.99374 0 1230000 -197.99374 -197.99374 -0.017095305 -0.020900922 -0.018687155 -0.011697837 -197.99374 0 1230100 -197.99374 -197.99374 -4.0912789e-06 -7.0063858e-05 2.779044e-05 2.9999581e-05 -197.99374 0 1230200 -197.99374 -197.99374 -1.0083838e-09 6.9672383e-09 4.5816856e-09 -1.4574075e-08 -197.99374 0 1230300 -197.99374 -197.99374 -1.6363294e-09 -1.0121895e-08 -4.8975902e-10 5.7026663e-09 -197.99374 0 1230361 -197.99374 -197.99374 -2.6944313e-10 2.333972e-11 -1.4071098e-09 5.7544074e-10 -197.99374 0 Loop time of 19.1047 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.991060811 -197.993743827 -197.993743827 Force two-norm initial, final = 0.584436 7.38102e-12 Force max component initial, final = 0.538849 4.518e-12 Final line search alpha, max atom move = 1 4.518e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 83.80 Neigh | 1.6257 | 1.6257 | 1.6257 | 0.0 | 8.51 Comm | 0.36511 | 0.36511 | 0.36511 | 0.0 | 1.91 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.01 Other | | 1.102 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 362 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230361 -198.06358 -198.06358 -25.147237 49.40075 37.893496 -162.73596 -198.06358 0 1230400 -198.06582 -198.06582 10.513736 18.059304 8.2649893 5.2169158 -198.06582 0 1230500 -198.06599 -198.06599 5.9161396 6.3485028 8.0837351 3.3161811 -198.06599 0 1230600 -198.06603 -198.06603 -1.1218213 -1.2765693 -1.0961851 -0.99270947 -198.06603 0 1230700 -198.06604 -198.06604 -0.056104971 0.23709568 0.54120116 -0.94661175 -198.06604 0 1230800 -198.06604 -198.06604 -0.062040191 -0.15351264 -0.14284798 0.11024004 -198.06604 0 1230900 -198.06604 -198.06604 0.062073883 0.011920675 0.056277727 0.11802325 -198.06604 0 1231000 -198.06604 -198.06604 0.062771113 0.097801339 0.047709698 0.042802303 -198.06604 0 1231100 -198.06604 -198.06604 -0.013568679 -0.010783167 -0.021005015 -0.0089178562 -198.06604 0 1231133 -198.06604 -198.06604 0.00037735453 0.0011796433 -0.0001721536 0.00012457384 -198.06604 0 Loop time of 14.1968 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.063578753 -198.066041237 -198.066041237 Force two-norm initial, final = 0.56941 6.33937e-06 Force max component initial, final = 0.522498 3.78573e-06 Final line search alpha, max atom move = 1 3.78573e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 82.93 Neigh | 1.5361 | 1.5361 | 1.5361 | 0.0 | 10.82 Comm | 0.2418 | 0.2418 | 0.2418 | 0.0 | 1.70 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.042403 | 0.042403 | 0.042403 | 0.0 | 0.30 Other | | 0.6021 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 305 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231133 -198.12788 -198.12788 -27.434991 25.742393 34.12248 -142.16985 -198.12788 0 1231200 -198.12974 -198.12974 0.78758289 -11.378288 -11.146074 24.887111 -198.12974 0 1231300 -198.12984 -198.12984 -3.733157 -1.4989234 -0.62613726 -9.0744104 -198.12984 0 1231400 -198.12986 -198.12986 -0.14669463 -0.056148695 -0.056483771 -0.32745142 -198.12986 0 1231500 -198.12986 -198.12986 0.084097686 0.25113881 0.024401605 -0.02324736 -198.12986 0 1231600 -198.12986 -198.12986 0.022848483 0.045563152 0.0084804325 0.014501865 -198.12986 0 1231681 -198.12986 -198.12986 -0.0020574318 -0.0050594058 -0.0037225641 0.0026096744 -198.12986 0 Loop time of 10.5714 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.127884211 -198.129862702 -198.129862702 Force two-norm initial, final = 0.48592 2.36867e-05 Force max component initial, final = 0.456364 1.62347e-05 Final line search alpha, max atom move = 1 1.62347e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2759 | 8.2759 | 8.2759 | 0.0 | 78.29 Neigh | 1.4983 | 1.4983 | 1.4983 | 0.0 | 14.17 Comm | 0.24783 | 0.24783 | 0.24783 | 0.0 | 2.34 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Other | | 0.5478 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 304 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231681 -198.17996 -198.17996 -22.130452 5.8647037 41.424706 -113.68077 -198.17996 0 1231700 -198.18097 -198.18097 -20.090147 0.24692096 -54.26224 -6.2551233 -198.18097 0 1231800 -198.1812 -198.1812 -1.2630211 -0.85364395 2.7085103 -5.6439297 -198.1812 0 1231900 -198.18124 -198.18124 -5.8579108 -5.7227644 -5.4690888 -6.3818793 -198.18124 0 1232000 -198.18125 -198.18125 1.2741179 3.0438633 1.5622648 -0.78377447 -198.18125 0 1232100 -198.18125 -198.18125 -0.19164033 -0.26030005 -0.61127771 0.29665676 -198.18125 0 1232200 -198.18125 -198.18125 -0.066738469 -0.22089269 -0.16698571 0.18766299 -198.18125 0 1232300 -198.18125 -198.18125 -0.0028590701 0.03386247 -0.029353234 -0.013086447 -198.18125 0 1232400 -198.18125 -198.18125 -0.065219032 0.23244139 0.13020905 -0.55830754 -198.18125 0 1232500 -198.18125 -198.18125 -0.0013243201 -0.0073717271 -0.0015437183 0.0049424852 -198.18125 0 1232600 -198.18125 -198.18125 -7.9476766e-06 6.3891651e-06 1.2535359e-05 -4.2767554e-05 -198.18125 0 1232700 -198.18125 -198.18125 5.2009291e-06 6.5183114e-06 -4.7773523e-07 9.5622112e-06 -198.18125 0 1232736 -198.18125 -198.18125 -2.8496802e-06 -7.5564303e-06 -9.4806374e-07 -4.4546554e-08 -198.18125 0 Loop time of 19.0133 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179962714 -198.181253418 -198.181253418 Force two-norm initial, final = 0.396231 2.44823e-08 Force max component initial, final = 0.364832 2.4245e-08 Final line search alpha, max atom move = 1 2.4245e-08 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.366 | 16.366 | 16.366 | 0.0 | 86.08 Neigh | 1.4532 | 1.4532 | 1.4532 | 0.0 | 7.64 Comm | 0.39253 | 0.39253 | 0.39253 | 0.0 | 2.06 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 0.01 Other | | 0.7986 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23186 ave 23186 max 23186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23186 Ave neighs/atom = 199.879 Neighbor list builds = 318 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232736 -198.21705 -198.21705 -22.00397 -26.934057 42.044454 -81.122306 -198.21705 0 1232800 -198.21769 -198.21769 -1.0797678 2.3577642 -1.1914456 -4.405622 -198.21769 0 1232900 -198.21771 -198.21771 -0.73916044 -0.81398621 -0.33333654 -1.0701586 -198.21771 0 1233000 -198.21771 -198.21771 0.091301973 -0.044890795 0.083631729 0.23516498 -198.21771 0 1233100 -198.21771 -198.21771 0.03578298 0.28702643 -0.14893448 -0.030743012 -198.21771 0 1233200 -198.21771 -198.21771 -0.0017980103 -0.0010843351 -0.0032014245 -0.0011082713 -198.21771 0 1233245 -198.21771 -198.21771 -0.000501101 -0.0018652477 -0.0022041037 0.0025660484 -198.21771 0 Loop time of 8.9093 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217054394 -198.21771393 -198.21771393 Force two-norm initial, final = 0.310581 1.28472e-05 Force max component initial, final = 0.260296 8.23446e-06 Final line search alpha, max atom move = 1 8.23446e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.667 | 7.667 | 7.667 | 0.0 | 86.06 Neigh | 0.51798 | 0.51798 | 0.51798 | 0.0 | 5.81 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 1.64 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.5765 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23321 ave 23321 max 23321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23321 Ave neighs/atom = 201.043 Neighbor list builds = 101 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 : 1233245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233245 -198.23705 -198.23705 -8.7324281 -38.035501 54.020738 -42.182521 -198.23705 0 1233300 -198.23725 -198.23725 2.1458705 6.1556505 -0.30443454 0.58639564 -198.23725 0 1233400 -198.23727 -198.23727 -0.028295112 -0.024224756 -0.079115609 0.018455028 -198.23727 0 1233500 -198.23727 -198.23727 0.14061619 0.31260297 0.10382515 0.0054204424 -198.23727 0 1233600 -198.23727 -198.23727 0.11361373 0.094468905 0.10235227 0.14402001 -198.23727 0 1233663 -198.23727 -198.23727 0.00056879193 0.00091967316 0.00014938643 0.00063731619 -198.23727 0 Loop time of 7.2129 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237054738 -198.237267092 -198.237267092 Force two-norm initial, final = 0.253186 1.21612e-05 Force max component initial, final = 0.173311 2.95086e-06 Final line search alpha, max atom move = 1 2.95086e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3958 | 6.3958 | 6.3958 | 0.0 | 88.67 Neigh | 0.30593 | 0.30593 | 0.30593 | 0.0 | 4.24 Comm | 0.1638 | 0.1638 | 0.1638 | 0.0 | 2.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.3463 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1233663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233663 -198.24012 -198.24012 -1.4382412 -56.850461 58.334387 -5.7986493 -198.24012 0 1233700 -198.24018 -198.24018 -1.2470208 -1.5596768 -0.7917209 -1.3896646 -198.24018 0 1233800 -198.24018 -198.24018 -0.019771943 0.026360684 -0.11226162 0.026585109 -198.24018 0 1233900 -198.24018 -198.24018 -0.086896227 -0.012400876 -0.14320239 -0.10508542 -198.24018 0 1234000 -198.24018 -198.24018 0.04162388 0.0050920067 0.057159553 0.062620079 -198.24018 0 1234100 -198.24018 -198.24018 -9.2264618e-05 8.7598952e-05 -0.0001784293 -0.00018596351 -198.24018 0 1234200 -198.24018 -198.24018 1.4959484e-05 -2.2373096e-05 4.2563581e-05 2.4687968e-05 -198.24018 0 1234300 -198.24018 -198.24018 1.392635e-08 7.6663415e-08 -1.1718878e-08 -2.3165488e-08 -198.24018 0 1234400 -198.24018 -198.24018 -2.2167511e-08 -6.1393558e-08 -3.0348269e-08 2.5239293e-08 -198.24018 0 1234500 -198.24018 -198.24018 -6.9211271e-10 4.7442078e-09 -7.1117888e-09 2.9124289e-10 -198.24018 0 1234582 -198.24018 -198.24018 -1.1367041e-10 1.3962343e-11 -1.0296041e-09 6.7463055e-10 -198.24018 0 Loop time of 15.1027 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.240122668 -198.240183863 -198.240183863 Force two-norm initial, final = 0.262086 6.93212e-12 Force max component initial, final = 0.18714 3.30212e-12 Final line search alpha, max atom move = 1 3.30212e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 92.51 Neigh | 0.028434 | 0.028434 | 0.028434 | 0.0 | 0.19 Comm | 0.25377 | 0.25377 | 0.25377 | 0.0 | 1.68 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.022483 | 0.022483 | 0.022483 | 0.0 | 0.15 Other | | 0.8261 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 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 : 1234582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234582 -198.22848 -198.22848 5.0484293 -71.056808 60.218389 25.983708 -198.22848 0 1234600 -198.22861 -198.22861 2.5936751 1.60981 3.9668161 2.2043991 -198.22861 0 1234700 -198.22862 -198.22862 0.12784025 0.11237705 0.1344828 0.13666089 -198.22862 0 1234800 -198.22862 -198.22862 -0.045884914 -0.33105559 -0.084423152 0.277824 -198.22862 0 1234900 -198.22862 -198.22862 -0.0023282645 -0.0031218118 -0.0027853211 -0.0010776607 -198.22862 0 1235000 -198.22862 -198.22862 0.00050228845 0.00011459913 0.00088266171 0.00050960453 -198.22862 0 1235056 -198.22862 -198.22862 8.8124016e-07 4.4332318e-07 1.3254456e-06 8.7495169e-07 -198.22862 0 Loop time of 7.90215 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228482416 -198.228618886 -198.228618886 Force two-norm initial, final = 0.310771 7.0317e-09 Force max component initial, final = 0.227953 4.25103e-09 Final line search alpha, max atom move = 1 4.25103e-09 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.998 | 6.998 | 6.998 | 0.0 | 88.56 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 1.83 Comm | 0.29427 | 0.29427 | 0.29427 | 0.0 | 3.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.4644 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1235056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235056 -198.20608 -198.20608 3.7675641 -91.909366 59.410632 43.801427 -198.20608 0 1235100 -198.20636 -198.20636 0.21355967 1.1323817 -0.19456828 -0.29713439 -198.20636 0 1235200 -198.20638 -198.20638 -0.33605244 -0.36168683 -0.054820889 -0.5916496 -198.20638 0 1235300 -198.20638 -198.20638 -0.031397528 -0.0054689609 -0.07178753 -0.016936092 -198.20638 0 1235400 -198.20638 -198.20638 -0.021876663 -0.01828009 -0.022020025 -0.025329874 -198.20638 0 1235500 -198.20638 -198.20638 -0.00026496503 -0.00089871887 -0.0044455796 0.0045494034 -198.20638 0 1235600 -198.20638 -198.20638 -8.5212505e-06 1.0415237e-05 -2.5532012e-05 -1.0446977e-05 -198.20638 0 1235700 -198.20638 -198.20638 -1.5271409e-06 -6.1372903e-06 4.112089e-06 -2.5562212e-06 -198.20638 0 1235800 -198.20638 -198.20638 -4.763986e-09 -3.0680197e-09 3.1774869e-08 -4.2998808e-08 -198.20638 0 1235878 -198.20638 -198.20638 1.198925e-08 -9.4284105e-08 8.2052848e-08 4.8199006e-08 -198.20638 0 Loop time of 13.8165 on 1 procs for 822 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206083105 -198.206377549 -198.206377549 Force two-norm initial, final = 0.379633 4.3034e-10 Force max component initial, final = 0.294858 3.02605e-10 Final line search alpha, max atom move = 1 3.02605e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.551 | 12.551 | 12.551 | 0.0 | 90.84 Neigh | 0.29623 | 0.29623 | 0.29623 | 0.0 | 2.14 Comm | 0.22463 | 0.22463 | 0.22463 | 0.0 | 1.63 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.13 Other | | 0.7265 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23077 ave 23077 max 23077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23077 Ave neighs/atom = 198.94 Neighbor list builds = 64 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 : 1235878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235878 -198.17702 -198.17702 6.821132 -94.787892 56.156603 59.094685 -198.17702 0 1235900 -198.17742 -198.17742 0.23092772 1.2019176 0.12866552 -0.63779999 -198.17742 0 1236000 -198.17746 -198.17746 -0.11261598 -0.0054882351 -0.35803949 0.025679776 -198.17746 0 1236100 -198.17746 -198.17746 -0.20252744 -0.45276249 -0.20650722 0.051687395 -198.17746 0 1236200 -198.17746 -198.17746 0.21289208 0.16795619 0.30517337 0.1655467 -198.17746 0 1236300 -198.17746 -198.17746 0.0053538342 -0.0067922493 0.0075576709 0.015296081 -198.17746 0 1236400 -198.17746 -198.17746 0.0066689345 0.016453203 0.0054917818 -0.0019381817 -198.17746 0 1236483 -198.17746 -198.17746 -0.0033183546 -0.0016668119 -0.0046627158 -0.0036255361 -198.17746 0 Loop time of 10.0476 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 = -198.177015805 -198.177462515 -198.177462515 Force two-norm initial, final = 0.403455 1.9885e-05 Force max component initial, final = 0.3041 1.49557e-05 Final line search alpha, max atom move = 1 1.49557e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2424 | 9.2424 | 9.2424 | 0.0 | 91.99 Neigh | 0.14556 | 0.14556 | 0.14556 | 0.0 | 1.45 Comm | 0.1622 | 0.1622 | 0.1622 | 0.0 | 1.61 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.01 Other | | 0.4959 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 1236483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236483 -198.14522 -198.14522 20.309033 -75.721299 58.580502 78.067897 -198.14522 0 1236500 -198.14568 -198.14568 -4.1871657 -6.2837092 0.31248019 -6.5902681 -198.14568 0 1236600 -198.1458 -198.1458 -0.87445429 -2.608631 -2.2941303 2.2793985 -198.1458 0 1236700 -198.14581 -198.14581 0.17646209 0.3123074 0.19029659 0.026782292 -198.14581 0 1236800 -198.14581 -198.14581 0.073303158 0.55620448 0.14451061 -0.48080561 -198.14581 0 1236900 -198.14581 -198.14581 0.020666586 0.0041256534 0.017280501 0.040593603 -198.14581 0 1237000 -198.14581 -198.14581 0.00010060895 0.0043047196 -0.002733176 -0.0012697167 -198.14581 0 1237100 -198.14581 -198.14581 -0.00014502209 -0.00024142126 -1.6939835e-06 -0.00019195103 -198.14581 0 1237200 -198.14581 -198.14581 -1.2199391e-08 -1.3416691e-07 -1.2891539e-07 2.2648413e-07 -198.14581 0 1237300 -198.14581 -198.14581 -7.604531e-09 -1.3286581e-08 -1.3943415e-08 4.4164033e-09 -198.14581 0 1237400 -198.14581 -198.14581 -7.5134198e-10 -2.0028117e-09 -1.0678625e-09 8.1664829e-10 -198.14581 0 1237419 -198.14581 -198.14581 2.4534766e-10 -1.350433e-09 -1.4315854e-09 3.5180614e-09 -198.14581 0 Loop time of 15.8511 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145224896 -198.145808637 -198.145808637 Force two-norm initial, final = 0.399442 1.31857e-11 Force max component initial, final = 0.25047 1.12862e-11 Final line search alpha, max atom move = 1 1.12862e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.012 | 14.012 | 14.012 | 0.0 | 88.40 Neigh | 0.5681 | 0.5681 | 0.5681 | 0.0 | 3.58 Comm | 0.35913 | 0.35913 | 0.35913 | 0.0 | 2.27 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0019655 | 0.0019655 | 0.0019655 | 0.0 | 0.01 Other | | 0.9097 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237419 -198.11465 -198.11465 32.009266 -42.540523 54.354471 84.213849 -198.11465 0 1237500 -198.11522 -198.11522 1.056638 0.51919673 0.94881464 1.7019027 -198.11522 0 1237600 -198.11523 -198.11523 0.48576085 0.58421718 0.94242758 -0.069362213 -198.11523 0 1237700 -198.11523 -198.11523 0.080571931 0.20036666 0.089948463 -0.048599329 -198.11523 0 1237800 -198.11524 -198.11524 0.004623079 -0.024729369 -0.00079956659 0.039398173 -198.11524 0 1237900 -198.11524 -198.11524 0.013112112 0.034410691 -0.032128201 0.037053845 -198.11524 0 1238000 -198.11524 -198.11524 0.0031488085 0.02535227 -0.0063540733 -0.0095517714 -198.11524 0 1238100 -198.11524 -198.11524 0.014128356 0.0061770841 -0.0048384515 0.041046434 -198.11524 0 1238200 -198.11524 -198.11524 -9.071119e-05 -0.00055831845 -0.00074855698 0.0010347419 -198.11524 0 1238300 -198.11524 -198.11524 -0.00014111782 -0.00035374838 0.00024997455 -0.00031957962 -198.11524 0 1238308 -198.11524 -198.11524 -4.0365206e-05 -8.4969583e-05 1.9560666e-05 -5.5686702e-05 -198.11524 0 Loop time of 15.1591 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 = -198.114647173 -198.115235147 -198.115235147 Force two-norm initial, final = 0.352992 4.24106e-07 Force max component initial, final = 0.270222 2.72756e-07 Final line search alpha, max atom move = 1 2.72756e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 87.75 Neigh | 0.64698 | 0.64698 | 0.64698 | 0.0 | 4.27 Comm | 0.32507 | 0.32507 | 0.32507 | 0.0 | 2.14 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 0.01 Other | | 0.8824 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 Neighbor list builds = 130 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 : 1238308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238308 -198.08825 -198.08825 18.158297 -47.431975 34.30911 67.597755 -198.08825 0 1238400 -198.08864 -198.08864 -1.5454226 -1.1480666 -0.68405691 -2.8041444 -198.08864 0 1238500 -198.08864 -198.08864 -0.0066288268 -0.23515483 0.012607092 0.20266126 -198.08864 0 1238600 -198.08864 -198.08864 -0.00063929518 -0.027274852 0.074220545 -0.048863579 -198.08864 0 1238698 -198.08864 -198.08864 1.3932652e-05 -0.00010077464 -2.4773785e-05 0.00016734638 -198.08864 0 Loop time of 6.80172 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.088246027 -198.088643494 -198.088643494 Force two-norm initial, final = 0.29004 3.71974e-06 Force max component initial, final = 0.216948 9.29322e-07 Final line search alpha, max atom move = 1 9.29322e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9577 | 5.9577 | 5.9577 | 0.0 | 87.59 Neigh | 0.37406 | 0.37406 | 0.37406 | 0.0 | 5.50 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 1.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.01 Other | | 0.3462 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1238698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238698 -198.06862 -198.06862 5.8302025 -51.828466 23.295845 46.023229 -198.06862 0 1238700 -198.06865 -198.06865 5.1199853 8.1239875 4.5375739 2.6983944 -198.06865 0 1238800 -198.06882 -198.06882 0.83899761 2.8818046 -0.08199222 -0.28281953 -198.06882 0 1238900 -198.06882 -198.06882 0.40168454 -0.10313609 0.87906814 0.42912157 -198.06882 0 1239000 -198.06882 -198.06882 0.032115324 0.016471949 -1.7314522e-05 0.079891337 -198.06882 0 1239100 -198.06882 -198.06882 -0.029636933 -0.056403632 -0.011869875 -0.020637293 -198.06882 0 1239200 -198.06882 -198.06882 0.0016234629 0.0053014872 0.003529928 -0.0039610265 -198.06882 0 1239300 -198.06882 -198.06882 0.00083716951 0.0025745631 -6.0311264e-05 -2.7433109e-06 -198.06882 0 1239400 -198.06882 -198.06882 9.8206326e-05 0.00013945433 0.00011216232 4.3002321e-05 -198.06882 0 1239453 -198.06882 -198.06882 6.2216522e-09 -2.1249304e-07 2.4350016e-07 -1.2342168e-08 -198.06882 0 Loop time of 12.5873 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.068617653 -198.068822414 -198.068822414 Force two-norm initial, final = 0.236677 1.09568e-08 Force max component initial, final = 0.166358 2.91058e-09 Final line search alpha, max atom move = 0.5 1.45529e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.376 | 11.376 | 11.376 | 0.0 | 90.38 Neigh | 0.21237 | 0.21237 | 0.21237 | 0.0 | 1.69 Comm | 0.23629 | 0.23629 | 0.23629 | 0.0 | 1.88 Output | 0.020675 | 0.020675 | 0.020675 | 0.0 | 0.16 Modify | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.14 Other | | 0.7238 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1239453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239453 -198.05746 -198.05746 7.7167118 -19.93672 13.223336 29.863519 -198.05746 0 1239500 -198.05754 -198.05754 0.21658357 -0.37667665 0.138347 0.88808037 -198.05754 0 1239600 -198.05755 -198.05755 0.088349442 0.48428436 -0.019246332 -0.1999897 -198.05755 0 1239700 -198.05755 -198.05755 0.0035557613 0.0041585476 -0.0001551105 0.0066638468 -198.05755 0 1239800 -198.05755 -198.05755 0.029318299 0.012696315 -0.0016796764 0.076938257 -198.05755 0 1239900 -198.05755 -198.05755 0.00024733478 -0.0003819181 0.00069918444 0.000424738 -198.05755 0 1239941 -198.05755 -198.05755 -6.7507682e-07 -7.3013668e-07 -5.7874274e-07 -7.1635102e-07 -198.05755 0 Loop time of 8.15075 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.057463177 -198.057545203 -198.057545203 Force two-norm initial, final = 0.124408 5.63526e-09 Force max component initial, final = 0.0958591 2.34396e-09 Final line search alpha, max atom move = 1 2.34396e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6 | 7.6 | 7.6 | 0.0 | 93.24 Neigh | 0.12349 | 0.12349 | 0.12349 | 0.0 | 1.52 Comm | 0.087636 | 0.087636 | 0.087636 | 0.0 | 1.08 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.3383 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 1239941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239941 -198.05476 -198.05476 9.9717615 -5.2945699 4.8601644 30.34969 -198.05476 0 1240000 -198.05479 -198.05479 -0.83729364 -0.41410617 -1.6793945 -0.41838025 -198.05479 0 1240100 -198.0548 -198.0548 0.13239197 0.35117007 0.012900222 0.033105635 -198.0548 0 1240200 -198.0548 -198.0548 -0.24906462 -0.38905165 -0.29869221 -0.059450017 -198.0548 0 1240300 -198.0548 -198.0548 0.021347888 0.038104009 0.016195211 0.009744445 -198.0548 0 1240400 -198.0548 -198.0548 0.018069749 0.1326679 -0.023466251 -0.054992402 -198.0548 0 1240500 -198.0548 -198.0548 0.0088131999 0.00086342231 0.046504028 -0.020927851 -198.0548 0 1240600 -198.0548 -198.0548 0.00048589715 0.0018001272 -0.00010435188 -0.00023808388 -198.0548 0 1240700 -198.0548 -198.0548 0.000417083 0.0024310951 5.6201826e-05 -0.0012360479 -198.0548 0 1240800 -198.0548 -198.0548 -1.0973998e-05 -3.8042974e-06 -1.8834015e-05 -1.0283682e-05 -198.0548 0 1240872 -198.0548 -198.0548 -1.9977999e-06 -1.4665231e-06 -4.5224573e-06 -4.4192597e-09 -198.0548 0 Loop time of 15.2936 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.054758754 -198.054797417 -198.054797417 Force two-norm initial, final = 0.100454 1.53231e-08 Force max component initial, final = 0.0974245 1.45183e-08 Final line search alpha, max atom move = 1 1.45183e-08 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 92.04 Neigh | 0.058477 | 0.058477 | 0.058477 | 0.0 | 0.38 Comm | 0.26762 | 0.26762 | 0.26762 | 0.0 | 1.75 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.01 Other | | 0.8894 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240872 -198.06 -198.06 0.68583852 5.4708933 -8.0442968 4.630919 -198.06 0 1240900 -198.06003 -198.06003 1.9203802 0.98154509 3.0232524 1.7563431 -198.06003 0 1241000 -198.06004 -198.06004 0.67471073 0.30817298 2.0760654 -0.3601062 -198.06004 0 1241100 -198.06004 -198.06004 -0.047716278 -0.64504243 -0.42539798 0.92729158 -198.06004 0 1241200 -198.06004 -198.06004 -0.35852717 -1.143967 -0.30409542 0.37248088 -198.06004 0 1241300 -198.06004 -198.06004 0.010832874 0.059897492 -0.016949116 -0.010449755 -198.06004 0 1241400 -198.06004 -198.06004 0.0013834414 0.0053693008 0.0020005668 -0.0032195433 -198.06004 0 1241500 -198.06004 -198.06004 0.0016872495 0.0008139659 0.0011650921 0.0030826905 -198.06004 0 1241600 -198.06004 -198.06004 -0.0007808907 0.0023685042 0.013297777 -0.018008953 -198.06004 0 1241700 -198.06004 -198.06004 -2.1254695e-06 1.5277284e-05 -8.7423955e-06 -1.2911297e-05 -198.06004 0 1241800 -198.06004 -198.06004 -1.2027241e-07 7.7496617e-07 -9.5112772e-07 -1.8465569e-07 -198.06004 0 1241811 -198.06004 -198.06004 6.781602e-08 5.3367101e-08 4.1908731e-08 1.0817223e-07 -198.06004 0 Loop time of 15.4548 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.059995259 -198.06004162 -198.06004162 Force two-norm initial, final = 0.0361096 8.02683e-10 Force max component initial, final = 0.0258243 3.47257e-10 Final line search alpha, max atom move = 1 3.47257e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.298 | 14.298 | 14.298 | 0.0 | 92.51 Neigh | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.65 Comm | 0.22391 | 0.22391 | 0.22391 | 0.0 | 1.45 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 0.8295 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 1241811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241811 -198.07367 -198.07367 -3.0957627 25.476511 -19.818568 -14.945231 -198.07367 0 1241900 -198.07374 -198.07374 -0.82976562 -0.12566345 -0.43670412 -1.9269293 -198.07374 0 1242000 -198.07375 -198.07375 0.82113693 0.89915366 0.92667434 0.6375828 -198.07375 0 1242100 -198.07375 -198.07375 0.14639648 0.18654954 0.17723475 0.075405155 -198.07375 0 1242200 -198.07375 -198.07375 -0.028110419 -0.16412901 0.1885019 -0.10870415 -198.07375 0 1242300 -198.07375 -198.07375 0.028427614 0.091121046 -0.016380394 0.010542189 -198.07375 0 1242400 -198.07375 -198.07375 -0.032324112 -0.080559736 0.0090905471 -0.025503147 -198.07375 0 1242500 -198.07375 -198.07375 -9.4272228e-05 0.00013164759 -4.557546e-05 -0.00036888881 -198.07375 0 1242585 -198.07375 -198.07375 4.6411393e-09 2.109274e-08 1.4487164e-08 -2.1656486e-08 -198.07375 0 Loop time of 12.8419 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.073665901 -198.073749715 -198.073749715 Force two-norm initial, final = 0.11599 1.30926e-09 Force max component initial, final = 0.0817866 3.67055e-10 Final line search alpha, max atom move = 0.5 1.83528e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 90.85 Neigh | 0.20874 | 0.20874 | 0.20874 | 0.0 | 1.63 Comm | 0.32225 | 0.32225 | 0.32225 | 0.0 | 2.51 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.01 Other | | 0.6415 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1242585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242585 -198.0956 -198.0956 -16.158732 40.063226 -27.262084 -61.277337 -198.0956 0 1242600 -198.09583 -198.09583 -20.758533 -31.204572 -25.71524 -5.355787 -198.09583 0 1242700 -198.09592 -198.09592 2.4250687 3.2652217 2.016713 1.9932716 -198.09592 0 1242800 -198.09592 -198.09592 0.64224516 1.4430128 0.0066756031 0.47704705 -198.09592 0 1242900 -198.09592 -198.09592 0.2890794 0.1105866 0.44650215 0.31014946 -198.09592 0 1243000 -198.09592 -198.09592 -0.0018787099 0.0087973583 0.00080882095 -0.015242309 -198.09592 0 1243100 -198.09592 -198.09592 -0.0023762344 -0.0054797928 -0.0061507776 0.0045018671 -198.09592 0 1243190 -198.09592 -198.09592 0.002392614 -0.0039798416 0.018761497 -0.0076038135 -198.09592 0 Loop time of 10.4414 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 = -198.095596106 -198.095922437 -198.095922437 Force two-norm initial, final = 0.253067 7.12104e-05 Force max component initial, final = 0.196713 6.02262e-05 Final line search alpha, max atom move = 1 6.02262e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1337 | 9.1337 | 9.1337 | 0.0 | 87.48 Neigh | 0.57113 | 0.57113 | 0.57113 | 0.0 | 5.47 Comm | 0.31002 | 0.31002 | 0.31002 | 0.0 | 2.97 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.17 Other | | 0.4085 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 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 : 1243190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243190 -198.12344 -198.12344 -3.5141282 63.554814 -34.751646 -39.345553 -198.12344 0 1243200 -198.1237 -198.1237 0.6277969 0.73400767 0.87402852 0.27535452 -198.1237 0 1243300 -198.12374 -198.12374 -0.74526512 -1.4311693 -1.8639082 1.0592821 -198.12374 0 1243400 -198.12374 -198.12374 0.52515763 0.51398243 0.38294843 0.67854202 -198.12374 0 1243500 -198.12375 -198.12375 -0.056576228 -0.033758428 -0.086210778 -0.049759478 -198.12375 0 1243600 -198.12375 -198.12375 0.035620021 0.04499268 0.0015343295 0.060333053 -198.12375 0 1243700 -198.12375 -198.12375 -0.016311954 -0.039490351 -0.029735317 0.020289807 -198.12375 0 1243800 -198.12375 -198.12375 -0.00055646177 -0.00030225812 -0.00058433415 -0.00078279303 -198.12375 0 1243900 -198.12375 -198.12375 -1.4019155e-06 1.1989473e-08 -2.5403673e-06 -1.6773688e-06 -198.12375 0 1243987 -198.12375 -198.12375 7.7332865e-09 -3.0871883e-08 1.5129403e-08 3.8942339e-08 -198.12375 0 Loop time of 13.4907 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123435837 -198.123747369 -198.123747369 Force two-norm initial, final = 0.267495 4.54472e-10 Force max component initial, final = 0.203999 1.25008e-10 Final line search alpha, max atom move = 1 1.25008e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 89.52 Neigh | 0.36621 | 0.36621 | 0.36621 | 0.0 | 2.71 Comm | 0.31432 | 0.31432 | 0.31432 | 0.0 | 2.33 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 0.01 Other | | 0.7312 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 1243987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243987 -198.15473 -198.15473 -29.227021 49.799567 -46.188946 -91.291683 -198.15473 0 1244000 -198.15518 -198.15518 5.7300735 4.1041348 -0.49326922 13.579355 -198.15518 0 1244100 -198.15533 -198.15533 0.30621387 0.29807742 -3.7243687 4.3449329 -198.15533 0 1244200 -198.15535 -198.15535 0.61655457 0.55422681 0.83019119 0.4652457 -198.15535 0 1244300 -198.15535 -198.15535 0.034667504 -0.027124911 0.0098218982 0.12130552 -198.15535 0 1244400 -198.15535 -198.15535 0.080535044 0.113337 0.050862519 0.077405608 -198.15535 0 1244500 -198.15535 -198.15535 0.060599684 -0.014867591 -0.04577363 0.24244027 -198.15535 0 1244600 -198.15535 -198.15535 0.036864556 0.041047449 0.045380323 0.024165897 -198.15535 0 1244686 -198.15535 -198.15535 0.00058095888 -0.00084782267 0.0019784188 0.00061228049 -198.15535 0 Loop time of 12.4855 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154730023 -198.155349325 -198.155349325 Force two-norm initial, final = 0.368434 8.14732e-06 Force max component initial, final = 0.29302 6.35002e-06 Final line search alpha, max atom move = 1 6.35002e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 85.44 Neigh | 0.94401 | 0.94401 | 0.94401 | 0.0 | 7.56 Comm | 0.29742 | 0.29742 | 0.29742 | 0.0 | 2.38 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.01 Other | | 0.5748 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 192 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244686 -198.18661 -198.18661 -14.085875 77.25695 -50.357372 -69.157205 -198.18661 0 1244700 -198.18701 -198.18701 -7.4759009 -4.9800521 -1.7004499 -15.747201 -198.18701 0 1244800 -198.18712 -198.18712 -1.2453412 -0.58119626 -2.090145 -1.0646822 -198.18712 0 1244900 -198.18712 -198.18712 -0.0087384093 0.12563579 0.059998922 -0.21184994 -198.18712 0 1245000 -198.18712 -198.18712 0.023380466 0.027008645 -0.022185483 0.065318236 -198.18712 0 1245100 -198.18712 -198.18712 3.4239823e-06 9.30874e-05 -1.8798341e-05 -6.4017112e-05 -198.18712 0 1245200 -198.18712 -198.18712 1.4950002e-08 -5.3053662e-07 2.4249154e-07 3.3289509e-07 -198.18712 0 1245300 -198.18712 -198.18712 7.7651045e-10 1.1687808e-09 6.0112694e-10 5.596236e-10 -198.18712 0 1245345 -198.18712 -198.18712 2.1600048e-10 5.6566235e-10 3.9221597e-10 -3.0987689e-10 -198.18712 0 Loop time of 11.2366 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 = -198.186610392 -198.187121423 -198.187121423 Force two-norm initial, final = 0.372817 3.6899e-12 Force max component initial, final = 0.247927 1.8145e-12 Final line search alpha, max atom move = 1 1.8145e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9818 | 9.9818 | 9.9818 | 0.0 | 88.83 Neigh | 0.42595 | 0.42595 | 0.42595 | 0.0 | 3.79 Comm | 0.23419 | 0.23419 | 0.23419 | 0.0 | 2.08 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.01 Other | | 0.5927 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 1245345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245345 -198.21465 -198.21465 -12.142915 80.388778 -55.553087 -61.264435 -198.21465 0 1245400 -198.21507 -198.21507 0.55378506 1.2617152 0.36507714 0.034562837 -198.21507 0 1245500 -198.21508 -198.21508 -0.13571661 0.016359678 0.035331469 -0.45884098 -198.21508 0 1245600 -198.21508 -198.21508 -0.44759403 -0.48125353 -0.67437932 -0.18714925 -198.21508 0 1245700 -198.21508 -198.21508 -0.0065200524 0.003950892 0.0090568727 -0.032567922 -198.21508 0 1245800 -198.21508 -198.21508 -0.016111243 -0.025312359 -0.0089093722 -0.014111996 -198.21508 0 1245900 -198.21508 -198.21508 4.5111517e-05 2.560022e-05 9.6282363e-05 1.3451969e-05 -198.21508 0 1245975 -198.21508 -198.21508 6.9410417e-05 7.4945852e-05 0.00022746463 -9.4179235e-05 -198.21508 0 Loop time of 10.6682 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 = -198.214650597 -198.215083839 -198.215083839 Force two-norm initial, final = 0.372419 8.44458e-07 Force max component initial, final = 0.257954 7.30025e-07 Final line search alpha, max atom move = 1 7.30025e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7512 | 9.7512 | 9.7512 | 0.0 | 91.40 Neigh | 0.22721 | 0.22721 | 0.22721 | 0.0 | 2.13 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 1.59 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.01 Other | | 0.5179 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1245975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245975 -198.23505 -198.23505 -8.5850983 77.891903 -58.782962 -44.864236 -198.23505 0 1246000 -198.23529 -198.23529 -6.5673602 -7.067983 -6.5391201 -6.0949774 -198.23529 0 1246100 -198.23532 -198.23532 2.2769894 0.37890439 2.7355201 3.7165436 -198.23532 0 1246200 -198.23533 -198.23533 0.23864489 0.95073798 -0.22556544 -0.0092378697 -198.23533 0 1246300 -198.23533 -198.23533 -0.17210111 -0.081026089 -0.22263047 -0.21264676 -198.23533 0 1246400 -198.23533 -198.23533 0.10516166 0.030429758 0.09575593 0.18929928 -198.23533 0 1246500 -198.23533 -198.23533 0.0066460485 0.031086673 0.025176263 -0.036324791 -198.23533 0 1246600 -198.23533 -198.23533 0.0027470156 0.021293022 0.0048703665 -0.017922342 -198.23533 0 1246700 -198.23533 -198.23533 0.0013384478 0.0022483941 0.0022484874 -0.00048153812 -198.23533 0 1246729 -198.23533 -198.23533 1.4139589e-05 8.3026026e-05 -5.3320074e-05 1.2712813e-05 -198.23533 0 Loop time of 13.1104 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.235052946 -198.23532641 -198.23532641 Force two-norm initial, final = 0.346006 1.4799e-06 Force max component initial, final = 0.249922 4.2321e-07 Final line search alpha, max atom move = 0.5 2.11605e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 86.70 Neigh | 0.72039 | 0.72039 | 0.72039 | 0.0 | 5.49 Comm | 0.20652 | 0.20652 | 0.20652 | 0.0 | 1.58 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.04245 | 0.04245 | 0.04245 | 0.0 | 0.32 Other | | 0.7745 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23242 ave 23242 max 23242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23242 Ave neighs/atom = 200.362 Neighbor list builds = 137 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246729 -198.2439 -198.2439 -3.4346102 69.438066 -59.730674 -20.011223 -198.2439 0 1246800 -198.24401 -198.24401 -0.068620078 -0.11120173 -0.22861485 0.13395635 -198.24401 0 1246900 -198.24401 -198.24401 -0.041233133 0.017253244 -0.041084279 -0.099868364 -198.24401 0 1247000 -198.24401 -198.24401 0.035618245 0.052852867 -0.15322734 0.20722921 -198.24401 0 1247100 -198.24401 -198.24401 -0.00029187629 -0.00025965298 -0.00027157717 -0.00034439873 -198.24401 0 1247200 -198.24401 -198.24401 2.2305904e-05 0.00028552763 -0.00024196756 2.335764e-05 -198.24401 0 1247210 -198.24401 -198.24401 8.3182513e-06 1.0456467e-05 6.0745995e-06 8.4236871e-06 -198.24401 0 Loop time of 8.01 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 = -198.243899697 -198.244010572 -198.244010572 Force two-norm initial, final = 0.301181 7.10148e-08 Force max component initial, final = 0.222785 3.35371e-08 Final line search alpha, max atom move = 1 3.35371e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3143 | 7.3143 | 7.3143 | 0.0 | 91.31 Neigh | 0.17782 | 0.17782 | 0.17782 | 0.0 | 2.22 Comm | 0.082915 | 0.082915 | 0.082915 | 0.0 | 1.04 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 Other | | 0.4336 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 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 : 1247210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247210 -198.23789 -198.23789 3.0711945 55.293741 -58.238512 12.158355 -198.23789 0 1247300 -198.23796 -198.23796 0.076774487 0.11818483 0.02164013 0.090498499 -198.23796 0 1247400 -198.23796 -198.23796 -0.013797382 -0.031995272 -0.07683597 0.067439095 -198.23796 0 1247500 -198.23796 -198.23796 0.0036223814 -0.042253223 0.085465072 -0.032344705 -198.23796 0 1247600 -198.23796 -198.23796 -0.039169552 0.029653411 -0.081273016 -0.06588905 -198.23796 0 1247700 -198.23796 -198.23796 -7.1729088e-05 0.00070421405 -0.00091502617 -4.3751445e-06 -198.23796 0 1247781 -198.23796 -198.23796 7.6145543e-07 -4.11177e-07 2.7552783e-06 -5.973501e-08 -198.23796 0 Loop time of 9.40502 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237889627 -198.237959373 -198.237959373 Force two-norm initial, final = 0.260794 4.10809e-08 Force max component initial, final = 0.186849 9.23278e-09 Final line search alpha, max atom move = 1 9.23278e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.596 | 8.596 | 8.596 | 0.0 | 91.40 Neigh | 0.086952 | 0.086952 | 0.086952 | 0.0 | 0.92 Comm | 0.24484 | 0.24484 | 0.24484 | 0.0 | 2.60 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.01 Other | | 0.4757 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1247781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247781 -198.21501 -198.21501 10.45268 36.495429 -54.410635 49.273245 -198.21501 0 1247800 -198.21525 -198.21525 6.986712 6.1494217 10.304116 4.506598 -198.21525 0 1247900 -198.21528 -198.21528 0.050125456 1.0531952 0.48544797 -1.3882668 -198.21528 0 1248000 -198.21528 -198.21528 0.21201268 -0.15265047 0.10074096 0.68794754 -198.21528 0 1248100 -198.21528 -198.21528 -0.010408203 -0.23282393 -0.26678578 0.46838511 -198.21528 0 1248200 -198.21528 -198.21528 -0.081769562 -0.053601821 -0.099289961 -0.092416905 -198.21528 0 1248300 -198.21528 -198.21528 0.10212491 0.19039536 0.13493723 -0.018957873 -198.21528 0 1248400 -198.21528 -198.21528 -0.0096472328 -0.030273005 -0.028026673 0.029357979 -198.21528 0 1248500 -198.21528 -198.21528 -0.00061341582 0.0020947825 -0.014231619 0.010296589 -198.21528 0 1248600 -198.21528 -198.21528 -3.5409277e-05 0.00036672163 -0.00078975195 0.00031680249 -198.21528 0 1248700 -198.21528 -198.21528 -1.1299658e-08 6.6883318e-08 -1.1729871e-07 1.6516424e-08 -198.21528 0 1248800 -198.21528 -198.21528 -3.3136933e-09 1.4048121e-08 7.6895632e-09 -3.1678764e-08 -198.21528 0 1248900 -198.21528 -198.21528 -3.4658153e-09 -5.4099691e-09 -2.2040973e-09 -2.7833796e-09 -198.21528 0 1248917 -198.21528 -198.21528 -3.8859073e-10 8.3963732e-10 1.2143493e-10 -2.1268444e-09 -198.21528 0 Loop time of 19.0037 on 1 procs for 1136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215012564 -198.215279878 -198.215279878 Force two-norm initial, final = 0.265205 7.88927e-12 Force max component initial, final = 0.174571 6.82321e-12 Final line search alpha, max atom move = 1 6.82321e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.159 | 17.159 | 17.159 | 0.0 | 90.29 Neigh | 0.35945 | 0.35945 | 0.35945 | 0.0 | 1.89 Comm | 0.44775 | 0.44775 | 0.44775 | 0.0 | 2.36 Output | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.11 Modify | 0.0027223 | 0.0027223 | 0.0027223 | 0.0 | 0.01 Other | | 1.014 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 1248917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248917 -198.17558 -198.17558 14.582486 21.639967 -45.741577 67.849068 -198.17558 0 1249000 -198.17626 -198.17626 1.6432776 5.2118331 6.8198748 -7.1018751 -198.17626 0 1249100 -198.17628 -198.17628 -0.27750924 -0.25192158 -0.40999935 -0.1706068 -198.17628 0 1249200 -198.17628 -198.17628 0.15773414 0.31033324 0.11910164 0.043767548 -198.17628 0 1249300 -198.17628 -198.17628 -0.083749155 0.14635813 -0.25179738 -0.14580822 -198.17628 0 1249400 -198.17628 -198.17628 0.001406941 0.0047986037 0.0005606759 -0.0011384567 -198.17628 0 1249500 -198.17628 -198.17628 -4.1187183e-05 0.00016764628 -0.00019353537 -9.7672452e-05 -198.17628 0 1249600 -198.17628 -198.17628 7.9463221e-07 6.0918318e-06 -4.7596334e-06 1.0516983e-06 -198.17628 0 1249700 -198.17628 -198.17628 4.47529e-09 -3.9296406e-08 7.9187634e-08 -2.6465358e-08 -198.17628 0 Loop time of 13.5767 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175583603 -198.176279936 -198.176279936 Force two-norm initial, final = 0.277937 2.97315e-10 Force max component initial, final = 0.217701 2.54161e-10 Final line search alpha, max atom move = 1 2.54161e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.026 | 12.026 | 12.026 | 0.0 | 88.58 Neigh | 0.55785 | 0.55785 | 0.55785 | 0.0 | 4.11 Comm | 0.23626 | 0.23626 | 0.23626 | 0.0 | 1.74 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.01 Other | | 0.7541 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 142 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 : 1249700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249700 -198.12143 -198.12143 24.069003 -7.7831221 -42.379973 122.3701 -198.12143 0 1249800 -198.12277 -198.12277 -1.6165751 1.6898436 -2.360604 -4.1789649 -198.12277 0 1249900 -198.12282 -198.12282 -0.30586962 0.15752844 0.5241141 -1.5992514 -198.12282 0 1250000 -198.12282 -198.12282 -0.030286143 -0.23768044 -0.22452254 0.37134455 -198.12282 0 1250100 -198.12282 -198.12282 0.046213034 -0.16736922 -0.11980355 0.42581187 -198.12282 0 1250200 -198.12282 -198.12282 0.041553292 0.052713286 -0.029918419 0.10186501 -198.12282 0 1250300 -198.12282 -198.12282 -0.0073955805 -0.018718895 0.022809164 -0.02627701 -198.12282 0 1250400 -198.12282 -198.12282 -0.0067307015 -0.015049887 -0.014533168 0.0093909503 -198.12282 0 1250500 -198.12282 -198.12282 0.0021953276 0.0017068832 0.0040989522 0.00078014747 -198.12282 0 1250600 -198.12282 -198.12282 0.0025755288 0.0054494951 -0.0033324852 0.0056095766 -198.12282 0 1250700 -198.12282 -198.12282 -0.00033653961 -0.0018471844 -0.00039973167 0.0012372973 -198.12282 0 1250800 -198.12282 -198.12282 0.00017008199 0.00013262262 -0.0001365722 0.00051419555 -198.12282 0 1250889 -198.12282 -198.12282 -2.3435601e-07 -9.8584129e-08 -3.8113532e-07 -2.2334858e-07 -198.12282 0 Loop time of 20.3397 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.121425579 -198.122823264 -198.122823264 Force two-norm initial, final = 0.424644 1.45972e-09 Force max component initial, final = 0.392694 1.22345e-09 Final line search alpha, max atom move = 1 1.22345e-09 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.117 | 18.117 | 18.117 | 0.0 | 89.07 Neigh | 0.75291 | 0.75291 | 0.75291 | 0.0 | 3.70 Comm | 0.3599 | 0.3599 | 0.3599 | 0.0 | 1.77 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.01 Other | | 1.106 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250889 -198.05553 -198.05553 26.580787 -30.179878 -34.773178 144.69542 -198.05553 0 1250900 -198.05708 -198.05708 -5.7606228 -10.45787 -3.9339884 -2.8900098 -198.05708 0 1251000 -198.05756 -198.05756 -1.7156359 0.6494843 -7.5390888 1.7426969 -198.05756 0 1251100 -198.05762 -198.05762 -3.2591548 -2.6795502 -3.0173981 -4.0805159 -198.05762 0 1251200 -198.05763 -198.05763 1.3687288 1.0026882 1.5102621 1.5932361 -198.05763 0 1251300 -198.05764 -198.05764 0.063861754 0.12573293 0.10066398 -0.034811652 -198.05764 0 1251400 -198.05764 -198.05764 -0.15423537 -0.11844323 -0.53716169 0.19289882 -198.05764 0 1251500 -198.05764 -198.05764 -0.066309223 -0.068931627 -0.087580687 -0.042415356 -198.05764 0 1251600 -198.05764 -198.05764 5.3214219e-06 -0.0043808239 -0.006349087 0.010745875 -198.05764 0 1251700 -198.05764 -198.05764 -0.00051903892 0.00091299073 -0.0027309008 0.00026079334 -198.05764 0 1251800 -198.05764 -198.05764 -1.2214089e-05 -1.7122534e-05 -8.4583294e-06 -1.1061402e-05 -198.05764 0 1251900 -198.05764 -198.05764 -7.8796644e-08 -6.2638205e-07 2.5429794e-07 1.3569418e-07 -198.05764 0 1252000 -198.05764 -198.05764 -5.8288792e-09 -3.1225314e-08 2.600074e-08 -1.2262064e-08 -198.05764 0 1252100 -198.05764 -198.05764 -8.4509168e-10 -8.1590023e-10 -4.3155111e-10 -1.2878237e-09 -198.05764 0 1252200 -198.05764 -198.05764 4.1771918e-10 1.4266626e-09 -6.1409177e-10 4.4058674e-10 -198.05764 0 1252256 -198.05764 -198.05764 -1.3790158e-10 -2.4605553e-10 -1.2441066e-10 -4.3238551e-11 -198.05764 0 Loop time of 24.3566 on 1 procs for 1367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.05553444 -198.057638942 -198.057638942 Force two-norm initial, final = 0.498166 1.23543e-12 Force max component initial, final = 0.464417 7.90054e-13 Final line search alpha, max atom move = 1 7.90054e-13 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 84.61 Neigh | 1.9398 | 1.9398 | 1.9398 | 0.0 | 7.96 Comm | 0.52175 | 0.52175 | 0.52175 | 0.0 | 2.14 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.023615 | 0.023615 | 0.023615 | 0.0 | 0.10 Other | | 1.263 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 372 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252256 -197.98241 -197.98241 24.102406 -42.798413 -40.961205 156.06684 -197.98241 0 1252300 -197.98476 -197.98476 4.1610723 -1.3069716 -0.64624739 14.436436 -197.98476 0 1252400 -197.98485 -197.98485 -0.13578095 0.73567854 -1.1832475 0.040226105 -197.98485 0 1252500 -197.98486 -197.98486 0.077976202 0.094985946 0.078167087 0.060775572 -197.98486 0 1252600 -197.98486 -197.98486 -0.030498333 -0.085993774 -0.23318378 0.22768256 -197.98486 0 1252700 -197.98486 -197.98486 -0.064430285 -0.038598711 -0.038677247 -0.1160149 -197.98486 0 1252800 -197.98486 -197.98486 0.022118935 0.0078178521 0.032945371 0.025593581 -197.98486 0 1252900 -197.98486 -197.98486 0.00021215985 -0.00028384896 -0.00069181992 0.0016121484 -197.98486 0 1253000 -197.98486 -197.98486 4.9102315e-08 -1.6343807e-06 1.3865133e-06 3.9517436e-07 -197.98486 0 1253088 -197.98486 -197.98486 1.6880602e-08 1.7157537e-08 2.0761018e-08 1.2723252e-08 -197.98486 0 Loop time of 14.2295 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.982411637 -197.984861767 -197.984861767 Force two-norm initial, final = 0.548095 1.00357e-10 Force max component initial, final = 0.50103 6.6666e-11 Final line search alpha, max atom move = 1 6.6666e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 90.13 Neigh | 0.47169 | 0.47169 | 0.47169 | 0.0 | 3.31 Comm | 0.23663 | 0.23663 | 0.23663 | 0.0 | 1.66 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.01 Other | | 0.6933 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 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 : 1253088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253088 -197.90586 -197.90586 46.967113 -36.940016 -14.843246 192.6846 -197.90586 0 1253100 -197.90818 -197.90818 -1.5923091 -0.66031959 4.209775 -8.3263827 -197.90818 0 1253200 -197.90887 -197.90887 -5.6959711 -1.333286 -3.6794878 -12.075139 -197.90887 0 1253300 -197.90891 -197.90891 1.0063307 1.9367721 1.6953254 -0.61310551 -197.90891 0 1253400 -197.90892 -197.90892 0.0036589627 -0.24541892 -0.047307578 0.30370339 -197.90892 0 1253500 -197.90892 -197.90892 0.16626 0.20548805 0.0021907768 0.29110117 -197.90892 0 1253600 -197.90892 -197.90892 0.072325603 0.11665386 -0.023599922 0.12392287 -197.90892 0 1253700 -197.90892 -197.90892 0.016151718 0.019265795 -0.049277198 0.078466557 -197.90892 0 1253800 -197.90892 -197.90892 -5.306074e-05 0.026858225 -0.013261022 -0.013756385 -197.90892 0 1253900 -197.90892 -197.90892 -0.039538745 -0.06226865 -0.0044205842 -0.051927002 -197.90892 0 1254000 -197.90892 -197.90892 -0.00057606628 0.01564504 0.00036923674 -0.017742476 -197.90892 0 1254100 -197.90892 -197.90892 -0.00043554032 -0.001358742 0.0016012918 -0.0015491707 -197.90892 0 1254174 -197.90892 -197.90892 -0.00032336261 -0.00023667266 -0.00019962396 -0.00053379121 -197.90892 0 Loop time of 19.2663 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.905856213 -197.908917653 -197.908917653 Force two-norm initial, final = 0.644134 2.02421e-06 Force max component initial, final = 0.618691 1.71369e-06 Final line search alpha, max atom move = 1 1.71369e-06 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 85.30 Neigh | 1.3309 | 1.3309 | 1.3309 | 0.0 | 6.91 Comm | 0.41513 | 0.41513 | 0.41513 | 0.0 | 2.15 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0024719 | 0.0024719 | 0.0024719 | 0.0 | 0.01 Other | | 1.083 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 281 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254174 -197.8304 -197.8304 53.037596 -51.869896 -4.4511793 215.43386 -197.8304 0 1254200 -197.83335 -197.83335 -12.243845 -16.474172 -34.624255 14.366891 -197.83335 0 1254300 -197.83368 -197.83368 -1.6064306 2.5720879 1.7353606 -9.1267403 -197.83368 0 1254400 -197.83369 -197.83369 0.028236681 -0.74563216 1.3966932 -0.56635104 -197.83369 0 1254500 -197.83369 -197.83369 -0.13925009 -0.29928701 -0.30904957 0.19058631 -197.83369 0 1254600 -197.83369 -197.83369 -0.045731604 0.10283768 -0.11378185 -0.12625064 -197.83369 0 1254700 -197.83369 -197.83369 -0.00042032808 -0.00086868183 -0.00096519288 0.00057289046 -197.83369 0 1254800 -197.83369 -197.83369 0.00093843206 0.0008446166 0.00084660723 0.0011240723 -197.83369 0 1254854 -197.83369 -197.83369 -5.1241371e-05 -4.8981581e-05 -5.663528e-05 -4.8107252e-05 -197.83369 0 Loop time of 11.7018 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 = -197.830402229 -197.833692804 -197.833692804 Force two-norm initial, final = 0.723094 2.92652e-07 Force max component initial, final = 0.691968 1.81965e-07 Final line search alpha, max atom move = 1 1.81965e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 87.89 Neigh | 0.57975 | 0.57975 | 0.57975 | 0.0 | 4.95 Comm | 0.20427 | 0.20427 | 0.20427 | 0.0 | 1.75 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.19 Other | | 0.6108 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 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 : 1254854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254854 -197.85256 -197.85256 -8.3537306 1.4649974 19.696369 -46.222558 -197.85256 0 1254900 -197.85272 -197.85272 6.2297599 6.6285475 6.6248748 5.4358573 -197.85272 0 1255000 -197.85274 -197.85274 -0.22764719 -0.1868756 -0.10000593 -0.39606003 -197.85274 0 1255100 -197.85274 -197.85274 0.15485626 0.20005402 0.2336165 0.030898269 -197.85274 0 1255200 -197.85274 -197.85274 0.0013397711 -0.00029402541 -0.001214102 0.0055274408 -197.85274 0 1255300 -197.85274 -197.85274 -5.0250679e-06 1.1977998e-05 -2.1800218e-05 -5.252984e-06 -197.85274 0 1255400 -197.85274 -197.85274 9.0705663e-08 5.6821935e-08 6.4927102e-08 1.5036795e-07 -197.85274 0 1255500 -197.85274 -197.85274 -2.2352842e-08 -1.770548e-08 -2.2266845e-08 -2.70862e-08 -197.85274 0 1255535 -197.85274 -197.85274 7.7214638e-10 1.0404476e-09 1.7892263e-10 1.0970689e-09 -197.85274 0 Loop time of 11.5752 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.852556974 -197.852738887 -197.852738887 Force two-norm initial, final = 0.164324 1.29817e-11 Force max component initial, final = 0.148519 3.52523e-12 Final line search alpha, max atom move = 1 3.52523e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 88.80 Neigh | 0.39194 | 0.39194 | 0.39194 | 0.0 | 3.39 Comm | 0.28373 | 0.28373 | 0.28373 | 0.0 | 2.45 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.19 Other | | 0.5987 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 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 : 1255535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255535 -197.78018 -197.78018 32.611451 -66.987997 -8.8270199 173.64937 -197.78018 0 1255600 -197.7825 -197.7825 8.432002 2.1355453 20.217805 2.9426554 -197.7825 0 1255700 -197.78268 -197.78268 -0.55024349 -3.3023328 -1.002438 2.6540404 -197.78268 0 1255800 -197.78272 -197.78272 3.1658831 2.4688729 3.3151398 3.7136366 -197.78272 0 1255900 -197.78273 -197.78273 0.11714098 0.25323408 -0.52371309 0.62190194 -197.78273 0 1256000 -197.78273 -197.78273 0.00025196437 -0.041560937 -0.017405411 0.059722241 -197.78273 0 1256100 -197.78273 -197.78273 -0.12447579 -0.089081295 -0.14671396 -0.13763211 -197.78273 0 1256200 -197.78273 -197.78273 -0.0046060244 0.018246744 0.035514204 -0.06757902 -197.78273 0 1256300 -197.78273 -197.78273 0.00027517669 -0.0031352451 0.0019295719 0.0020312034 -197.78273 0 1256400 -197.78273 -197.78273 0.0020484957 0.0021099412 0.0049748553 -0.00093930929 -197.78273 0 1256500 -197.78273 -197.78273 0.00025847722 5.4384922e-05 0.00050288561 0.00021816112 -197.78273 0 1256528 -197.78273 -197.78273 5.4928822e-06 -1.2197823e-05 2.2027703e-05 6.6487673e-06 -197.78273 0 Loop time of 18.2661 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 = -197.780179411 -197.782732335 -197.782732335 Force two-norm initial, final = 0.609448 9.17962e-08 Force max component initial, final = 0.557924 7.07928e-08 Final line search alpha, max atom move = 1 7.07928e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.067 | 15.067 | 15.067 | 0.0 | 82.49 Neigh | 1.6809 | 1.6809 | 1.6809 | 0.0 | 9.20 Comm | 0.55284 | 0.55284 | 0.55284 | 0.0 | 3.03 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.022728 | 0.022728 | 0.022728 | 0.0 | 0.12 Other | | 0.9422 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 366 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256528 -197.71682 -197.71682 23.810704 -75.510122 -5.833765 152.776 -197.71682 0 1256600 -197.71872 -197.71872 1.6904204 4.8610765 -0.56386181 0.7740466 -197.71872 0 1256700 -197.71875 -197.71875 1.2042279 -0.20737118 1.6611724 2.1588824 -197.71875 0 1256800 -197.71876 -197.71876 1.5110388 3.12138 1.5046193 -0.092882773 -197.71876 0 1256900 -197.71877 -197.71877 -0.20312413 -0.064957861 -0.31051785 -0.23389669 -197.71877 0 1257000 -197.71877 -197.71877 0.00096785225 0.0029023508 0.0029095723 -0.0029083664 -197.71877 0 1257100 -197.71877 -197.71877 -0.0014538021 -0.00058963558 -0.0023988369 -0.0013729338 -197.71877 0 1257200 -197.71877 -197.71877 -7.7408243e-07 -6.877052e-07 -5.5729801e-06 3.938438e-06 -197.71877 0 1257298 -197.71877 -197.71877 1.0028182e-07 1.4452732e-07 1.4179735e-07 1.4520797e-08 -197.71877 0 Loop time of 13.6432 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.716820221 -197.718773021 -197.718773021 Force two-norm initial, final = 0.557668 8.35579e-10 Force max component initial, final = 0.491023 4.64723e-10 Final line search alpha, max atom move = 0.5 2.32361e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.479 | 11.479 | 11.479 | 0.0 | 84.14 Neigh | 0.98786 | 0.98786 | 0.98786 | 0.0 | 7.24 Comm | 0.45903 | 0.45903 | 0.45903 | 0.0 | 3.36 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.017923 | 0.017923 | 0.017923 | 0.0 | 0.13 Other | | 0.6994 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257298 -197.66099 -197.66099 14.394734 -77.885598 -11.44218 132.51198 -197.66099 0 1257300 -197.66114 -197.66114 21.571745 31.044083 19.409011 14.262141 -197.66114 0 1257400 -197.66244 -197.66244 1.6361117 2.7422579 1.376317 0.78976017 -197.66244 0 1257500 -197.66246 -197.66246 0.17019381 -0.016558235 0.55512143 -0.027981769 -197.66246 0 1257600 -197.66246 -197.66246 0.10675095 -0.13101579 0.59418995 -0.1429213 -197.66246 0 1257700 -197.66246 -197.66246 -0.088641765 -0.2332252 0.050965283 -0.083665378 -197.66246 0 1257800 -197.66246 -197.66246 -0.075961535 -0.02484113 -0.19061388 -0.0124296 -197.66246 0 1257900 -197.66246 -197.66246 -0.017544955 -0.040517915 -0.071789431 0.059672482 -197.66246 0 1258000 -197.66246 -197.66246 -0.022849252 0.0011956014 -0.014161912 -0.055581444 -197.66246 0 1258024 -197.66246 -197.66246 0.005097138 0.0036662756 0.0077205908 0.0039045475 -197.66246 0 Loop time of 12.7257 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.660985763 -197.662460048 -197.662460048 Force two-norm initial, final = 0.503405 6.07523e-05 Force max component initial, final = 0.425975 2.48217e-05 Final line search alpha, max atom move = 1 2.48217e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 86.27 Neigh | 0.87567 | 0.87567 | 0.87567 | 0.0 | 6.88 Comm | 0.20498 | 0.20498 | 0.20498 | 0.0 | 1.61 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 0.6648 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258024 -197.61496 -197.61496 15.835166 -65.395184 7.3206574 105.58002 -197.61496 0 1258100 -197.61592 -197.61592 -1.2028714 -1.3307363 -1.679873 -0.59800495 -197.61592 0 1258200 -197.61594 -197.61594 0.18144336 0.44420404 0.46848929 -0.36836326 -197.61594 0 1258300 -197.61594 -197.61594 0.14745135 0.035029793 0.014605216 0.39271904 -197.61594 0 1258400 -197.61594 -197.61594 0.077391263 0.069308475 0.034326979 0.12853834 -197.61594 0 1258500 -197.61594 -197.61594 0.00084268656 0.0014905826 -0.00019217478 0.0012296518 -197.61594 0 1258600 -197.61594 -197.61594 0.00030662729 0.00024147703 0.00034022276 0.00033818207 -197.61594 0 1258700 -197.61594 -197.61594 0.00018142262 0.00016952364 0.00020512906 0.00016961517 -197.61594 0 1258800 -197.61594 -197.61594 2.2039989e-08 1.0984469e-06 -1.0465921e-06 1.4265192e-08 -197.61594 0 1258897 -197.61594 -197.61594 1.418318e-09 2.7643463e-09 1.9823516e-11 1.4707842e-09 -197.61594 0 Loop time of 14.9435 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 = -197.614962302 -197.615938266 -197.615938266 Force two-norm initial, final = 0.406844 1.27403e-11 Force max component initial, final = 0.339456 8.89096e-12 Final line search alpha, max atom move = 1 8.89096e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.077 | 13.077 | 13.077 | 0.0 | 87.51 Neigh | 0.73636 | 0.73636 | 0.73636 | 0.0 | 4.93 Comm | 0.17785 | 0.17785 | 0.17785 | 0.0 | 1.19 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.042512 | 0.042512 | 0.042512 | 0.0 | 0.28 Other | | 0.9093 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 Neighbor list builds = 126 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 : 1258897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258897 -197.57995 -197.57995 16.587746 -38.218755 -1.7767542 89.758746 -197.57995 0 1258900 -197.58004 -197.58004 -4.4912802 26.357014 -64.652398 24.821543 -197.58004 0 1259000 -197.58055 -197.58055 2.2266877 1.3883154 2.4462125 2.8455353 -197.58055 0 1259100 -197.58056 -197.58056 -1.1500042 -1.5836144 -0.91262832 -0.95377004 -197.58056 0 1259200 -197.58056 -197.58056 0.002658459 -0.016996327 0.024546057 0.00042564697 -197.58056 0 1259300 -197.58056 -197.58056 0.00015395369 -0.00037616382 0.00027653804 0.00056148684 -197.58056 0 1259400 -197.58056 -197.58056 2.4580865e-07 1.3259033e-06 -6.965873e-07 1.0810992e-07 -197.58056 0 1259500 -197.58056 -197.58056 1.3483206e-08 -7.1126846e-08 1.1215113e-07 -5.7466049e-10 -197.58056 0 1259599 -197.58056 -197.58056 -2.1027546e-09 -5.7197071e-10 -1.3206304e-09 -4.4156626e-09 -197.58056 0 Loop time of 12.0919 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.579947222 -197.580564842 -197.580564842 Force two-norm initial, final = 0.318982 2.34819e-11 Force max component initial, final = 0.288627 1.41979e-11 Final line search alpha, max atom move = 1 1.41979e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 87.82 Neigh | 0.55296 | 0.55296 | 0.55296 | 0.0 | 4.57 Comm | 0.19763 | 0.19763 | 0.19763 | 0.0 | 1.63 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 0.7208 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259599 -197.55677 -197.55677 10.979682 -18.701492 -7.9258936 59.56643 -197.55677 0 1259600 -197.55679 -197.55679 -7.2453512 -8.7030992 -5.7555106 -7.2774437 -197.55679 0 1259700 -197.55705 -197.55705 1.3674079 0.3457614 0.87613201 2.8803302 -197.55705 0 1259800 -197.55706 -197.55706 -1.1168651 -1.542886 -1.1757924 -0.63191685 -197.55706 0 1259900 -197.55706 -197.55706 0.0099382683 0.065725713 0.24497815 -0.28088906 -197.55706 0 1260000 -197.55706 -197.55706 0.0064533261 0.0098333844 0.0071673116 0.0023592822 -197.55706 0 1260100 -197.55706 -197.55706 -0.001092832 -0.018104989 0.011840082 0.0029864109 -197.55706 0 1260200 -197.55706 -197.55706 -4.8892106e-06 -2.6060403e-06 -1.0306855e-05 -1.7547364e-06 -197.55706 0 1260300 -197.55706 -197.55706 7.1210129e-06 -2.1458378e-06 1.4605725e-05 8.9031513e-06 -197.55706 0 1260305 -197.55706 -197.55706 1.0225615e-08 2.1207542e-08 2.6770938e-08 -1.7301633e-08 -197.55706 0 Loop time of 12.2879 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.556769903 -197.557061992 -197.557061992 Force two-norm initial, final = 0.20612 5.11798e-09 Force max component initial, final = 0.191566 1.03375e-09 Final line search alpha, max atom move = 0.5 5.16876e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 87.64 Neigh | 0.69043 | 0.69043 | 0.69043 | 0.0 | 5.62 Comm | 0.23549 | 0.23549 | 0.23549 | 0.0 | 1.92 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.5908 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260305 -197.54572 -197.54572 -0.77939716 -23.341895 -7.307205 28.310908 -197.54572 0 1260400 -197.54578 -197.54578 -0.47178947 -0.50512549 -0.46879632 -0.44144661 -197.54578 0 1260500 -197.54578 -197.54578 -0.35856109 -0.205835 -0.44803044 -0.42181783 -197.54578 0 1260600 -197.54578 -197.54578 -0.089883494 0.0052475208 -0.1323476 -0.1425504 -197.54578 0 1260700 -197.54578 -197.54578 0.0015823012 -0.027024896 0.026492195 0.0052796051 -197.54578 0 1260800 -197.54578 -197.54578 1.0993202e-05 -1.3336853e-05 4.4103976e-05 2.2124826e-06 -197.54578 0 1260890 -197.54578 -197.54578 1.9998179e-05 1.4721395e-05 1.3098339e-05 3.2174802e-05 -197.54578 0 Loop time of 9.76001 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.545723904 -197.545784373 -197.545784373 Force two-norm initial, final = 0.121554 1.21767e-07 Force max component initial, final = 0.0910563 1.03477e-07 Final line search alpha, max atom move = 1 1.03477e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8237 | 8.8237 | 8.8237 | 0.0 | 90.41 Neigh | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.77 Comm | 0.16905 | 0.16905 | 0.16905 | 0.0 | 1.73 Output | 0.016529 | 0.016529 | 0.016529 | 0.0 | 0.17 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.22 Other | | 0.6538 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1260890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260890 -197.54764 -197.54764 10.939839 3.8166773 11.03421 17.968629 -197.54764 0 1260900 -197.54765 -197.54765 3.8051588 3.7134159 3.3977836 4.3042769 -197.54765 0 1261000 -197.54765 -197.54765 -0.78429079 -1.5199514 0.45338132 -1.2863023 -197.54765 0 1261100 -197.54765 -197.54765 0.024382996 -0.10405412 0.00043255029 0.17677055 -197.54765 0 1261200 -197.54765 -197.54765 -0.042041674 -0.072099576 -0.044850763 -0.0091746812 -197.54765 0 1261300 -197.54765 -197.54765 -0.033839508 0.025168066 0.047671408 -0.174358 -197.54765 0 1261400 -197.54765 -197.54765 0.02613212 0.063559865 0.039527061 -0.024690566 -197.54765 0 1261500 -197.54765 -197.54765 0.018212108 0.0059047914 0.012695933 0.0360356 -197.54765 0 1261600 -197.54765 -197.54765 -0.00055171306 -0.0086467037 -0.0082492762 0.015240841 -197.54765 0 1261700 -197.54765 -197.54765 -0.00037838102 0.0017633402 -0.0020924402 -0.0008060431 -197.54765 0 1261800 -197.54765 -197.54765 1.308255e-05 -1.2474561e-06 9.0876376e-07 3.9586343e-05 -197.54765 0 1261900 -197.54765 -197.54765 -3.6146586e-06 -3.1156143e-06 -4.8250259e-06 -2.9033354e-06 -197.54765 0 1262000 -197.54765 -197.54765 2.3762406e-08 4.0436764e-07 -3.8718225e-07 5.410183e-08 -197.54765 0 1262100 -197.54765 -197.54765 4.9669085e-09 1.021114e-08 8.5807305e-10 3.8315121e-09 -197.54765 0 1262101 -197.54765 -197.54765 -1.6589247e-09 9.6879601e-10 -3.460933e-09 -2.4846372e-09 -197.54765 0 Loop time of 19.9176 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.54763984 -197.547652624 -197.547652624 Force two-norm initial, final = 0.0691019 1.5384e-11 Force max component initial, final = 0.0577928 1.11319e-11 Final line search alpha, max atom move = 1 1.11319e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.415 | 18.415 | 18.415 | 0.0 | 92.46 Neigh | 0.055406 | 0.055406 | 0.055406 | 0.0 | 0.28 Comm | 0.29356 | 0.29356 | 0.29356 | 0.0 | 1.47 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.11 Other | | 1.13 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 1262101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262101 -197.56239 -197.56239 16.804355 31.428049 17.134326 1.8506902 -197.56239 0 1262200 -197.56245 -197.56245 -0.20184058 -0.12539564 -0.18244629 -0.2976798 -197.56245 0 1262300 -197.56245 -197.56245 -0.01875841 -0.40760783 -0.0022216855 0.35355428 -197.56245 0 1262400 -197.56245 -197.56245 -0.084339093 -0.059063759 -0.113666 -0.080287519 -197.56245 0 1262500 -197.56245 -197.56245 0.004233031 -0.0040476015 0.010299941 0.0064467533 -197.56245 0 1262600 -197.56245 -197.56245 0.00033005885 0.00023431154 0.00035956399 0.00039630102 -197.56245 0 1262700 -197.56245 -197.56245 1.3154781e-06 1.2785495e-06 1.0094403e-06 1.6584445e-06 -197.56245 0 1262718 -197.56245 -197.56245 5.3589888e-07 -3.341375e-06 2.1956132e-06 2.7534584e-06 -197.56245 0 Loop time of 10.226 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.562385114 -197.562454413 -197.562454413 Force two-norm initial, final = 0.116859 1.76882e-08 Force max component initial, final = 0.10109 1.07478e-08 Final line search alpha, max atom move = 1 1.07478e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1544 | 9.1544 | 9.1544 | 0.0 | 89.52 Neigh | 0.18369 | 0.18369 | 0.18369 | 0.0 | 1.80 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 1.79 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.7032 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 1262718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262718 -197.58899 -197.58899 -6.7632617 30.690593 7.2050852 -58.185463 -197.58899 0 1262800 -197.58928 -197.58928 -0.70841895 -0.47594002 -1.1401785 -0.50913828 -197.58928 0 1262900 -197.58929 -197.58929 -0.021947924 -0.045534553 0.033452405 -0.053761623 -197.58929 0 1263000 -197.58929 -197.58929 0.25608555 0.39772013 0.099809443 0.27072709 -197.58929 0 1263100 -197.58929 -197.58929 -0.00087293903 0.021488125 0.0025560722 -0.026663015 -197.58929 0 1263200 -197.58929 -197.58929 0.0006665693 -0.0020105441 -0.00049128625 0.0045015382 -197.58929 0 1263300 -197.58929 -197.58929 0.0019030162 -0.011417382 -0.0016318277 0.018758258 -197.58929 0 1263400 -197.58929 -197.58929 0.000215378 0.00042714954 0.00020788511 1.1099342e-05 -197.58929 0 1263498 -197.58929 -197.58929 6.6945668e-05 6.5665921e-05 7.0058286e-05 6.5112798e-05 -197.58929 0 Loop time of 13.0482 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.588989379 -197.589289365 -197.589289365 Force two-norm initial, final = 0.216603 3.86451e-07 Force max component initial, final = 0.187173 2.25355e-07 Final line search alpha, max atom move = 1 2.25355e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.788 | 11.788 | 11.788 | 0.0 | 90.34 Neigh | 0.33227 | 0.33227 | 0.33227 | 0.0 | 2.55 Comm | 0.25891 | 0.25891 | 0.25891 | 0.0 | 1.98 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 0.667 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23362 ave 23362 max 23362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23362 Ave neighs/atom = 201.397 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263498 -197.62612 -197.62612 -17.233358 38.057093 2.0857028 -91.842869 -197.62612 0 1263500 -197.62618 -197.62618 -9.6370062 -13.796907 -12.44979 -2.6643211 -197.62618 0 1263600 -197.62676 -197.62676 0.97716916 1.857046 1.369749 -0.29528746 -197.62676 0 1263700 -197.62678 -197.62678 -1.8103666 -1.5642506 -1.6520006 -2.2148485 -197.62678 0 1263800 -197.62679 -197.62679 0.071123378 -0.069836643 -0.12222975 0.40543652 -197.62679 0 1263900 -197.62679 -197.62679 -0.0052022516 -0.0018703928 0.020690406 -0.034426769 -197.62679 0 1264000 -197.62679 -197.62679 0.016952955 0.0019158249 0.0056949538 0.043248088 -197.62679 0 1264100 -197.62679 -197.62679 0.0062654246 -0.0086961583 0.013932939 0.013559493 -197.62679 0 1264200 -197.62679 -197.62679 -0.0011710115 -0.0012563642 -0.0012565764 -0.001000094 -197.62679 0 1264277 -197.62679 -197.62679 -0.0006782578 -0.00075868547 -0.00066039854 -0.00061568938 -197.62679 0 Loop time of 13.6269 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.626117336 -197.626790367 -197.626790367 Force two-norm initial, final = 0.32513 3.79451e-06 Force max component initial, final = 0.295424 2.43977e-06 Final line search alpha, max atom move = 1 2.43977e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 86.79 Neigh | 0.9212 | 0.9212 | 0.9212 | 0.0 | 6.76 Comm | 0.31953 | 0.31953 | 0.31953 | 0.0 | 2.34 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 0.5579 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 182 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264277 -197.67319 -197.67319 -30.404867 46.628549 -6.3305051 -131.51264 -197.67319 0 1264300 -197.67428 -197.67428 4.973313 -4.5779854 -2.9668254 22.46475 -197.67428 0 1264400 -197.67444 -197.67444 -4.1446552 -5.1357286 -6.0039666 -1.2942704 -197.67444 0 1264500 -197.67445 -197.67445 0.064454512 0.26711996 0.32727194 -0.40102836 -197.67445 0 1264600 -197.67445 -197.67445 0.10107888 0.050586153 0.14055797 0.11209252 -197.67445 0 1264700 -197.67445 -197.67445 -0.0028584744 0.040158005 -0.083660368 0.03492694 -197.67445 0 1264800 -197.67445 -197.67445 8.0519104e-05 -0.00093703937 0.00054095876 0.00063763792 -197.67445 0 1264900 -197.67445 -197.67445 6.5729141e-06 5.0779863e-06 4.9028542e-06 9.7379018e-06 -197.67445 0 1265000 -197.67445 -197.67445 2.7166328e-07 7.8114594e-06 1.0763963e-05 -1.7760433e-05 -197.67445 0 1265100 -197.67445 -197.67445 -3.3329634e-08 -1.3884251e-08 -4.5671286e-08 -4.0433365e-08 -197.67445 0 1265200 -197.67445 -197.67445 -4.0093162e-10 -5.8397947e-10 -2.6173981e-10 -3.5707559e-10 -197.67445 0 1265300 -197.67445 -197.67445 2.5716636e-10 -9.5918248e-12 -5.9065625e-12 7.8699746e-10 -197.67445 0 1265303 -197.67445 -197.67445 1.1818923e-10 8.5241198e-11 3.7510017e-11 2.3181646e-10 -197.67445 0 Loop time of 17.3543 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.673191246 -197.674452256 -197.674452256 Force two-norm initial, final = 0.455714 1.03028e-12 Force max component initial, final = 0.422967 7.45627e-13 Final line search alpha, max atom move = 1 7.45627e-13 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 89.32 Neigh | 0.50119 | 0.50119 | 0.50119 | 0.0 | 2.89 Comm | 0.30449 | 0.30449 | 0.30449 | 0.0 | 1.75 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0025125 | 0.0025125 | 0.0025125 | 0.0 | 0.01 Other | | 1.045 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 1265303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265303 -197.72963 -197.72963 -22.150746 61.096046 8.2896946 -135.83798 -197.72963 0 1265400 -197.73125 -197.73125 -3.7629882 -6.6896435 -19.20828 14.608959 -197.73125 0 1265500 -197.73132 -197.73132 0.20392061 0.72665402 0.53566542 -0.65055759 -197.73132 0 1265600 -197.73132 -197.73132 -0.053294273 -0.16053279 -0.073564384 0.074214354 -197.73132 0 1265700 -197.73133 -197.73133 0.17255405 0.21929677 0.47472347 -0.1763581 -197.73133 0 1265800 -197.73133 -197.73133 0.0054316624 0.0039876041 0.0030383878 0.0092689954 -197.73133 0 1265900 -197.73133 -197.73133 0.0020433626 0.00062799386 0.00067937167 0.0048227222 -197.73133 0 1266000 -197.73133 -197.73133 0.015156497 0.015184999 0.028357032 0.001927458 -197.73133 0 1266100 -197.73133 -197.73133 6.5951523e-06 6.172632e-06 6.0737604e-06 7.5390645e-06 -197.73133 0 1266200 -197.73133 -197.73133 -1.4812053e-07 7.6954413e-07 -1.2223078e-06 8.4020517e-09 -197.73133 0 1266300 -197.73133 -197.73133 6.1002546e-08 1.0764208e-07 6.4944131e-08 1.0421429e-08 -197.73133 0 1266400 -197.73133 -197.73133 -5.3622696e-09 -2.6620183e-09 -9.4332913e-09 -3.9914993e-09 -197.73133 0 1266460 -197.73133 -197.73133 3.4522394e-10 2.2813594e-10 2.0307105e-10 6.0446484e-10 -197.73133 0 Loop time of 19.7941 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.729626491 -197.731325582 -197.731325582 Force two-norm initial, final = 0.48763 3.02429e-12 Force max component initial, final = 0.436769 1.94388e-12 Final line search alpha, max atom move = 1 1.94388e-12 Iterations, force evaluations = 1157 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.581 | 17.581 | 17.581 | 0.0 | 88.82 Neigh | 0.87678 | 0.87678 | 0.87678 | 0.0 | 4.43 Comm | 0.38258 | 0.38258 | 0.38258 | 0.0 | 1.93 Output | 0.016683 | 0.016683 | 0.016683 | 0.0 | 0.08 Modify | 0.0028427 | 0.0028427 | 0.0028427 | 0.0 | 0.01 Other | | 0.9342 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266460 -197.79321 -197.79321 -27.829898 62.463366 6.7746483 -152.72771 -197.79321 0 1266500 -197.79515 -197.79515 4.5148583 5.9075879 6.8272941 0.80969295 -197.79515 0 1266600 -197.79534 -197.79534 5.0261568 3.8738373 3.6455585 7.5590747 -197.79534 0 1266700 -197.79538 -197.79538 -3.0618946 -3.5999214 -2.6343162 -2.9514462 -197.79538 0 1266800 -197.7954 -197.7954 0.57606047 -0.13087549 0.26927978 1.5897771 -197.7954 0 1266900 -197.79541 -197.79541 0.19925426 0.13380677 0.24024091 0.22371511 -197.79541 0 1267000 -197.79541 -197.79541 0.014352364 0.0011920057 -0.17690294 0.21876802 -197.79541 0 1267100 -197.79541 -197.79541 -0.16127567 -0.29522342 -0.22732364 0.038720053 -197.79541 0 1267200 -197.79541 -197.79541 0.016817782 0.032520142 0.040892567 -0.022959364 -197.79541 0 1267300 -197.79541 -197.79541 1.917469e-05 1.7879965e-05 5.6888127e-05 -1.7244021e-05 -197.79541 0 1267400 -197.79541 -197.79541 1.212533e-06 -2.9254068e-07 1.9961378e-06 1.9340019e-06 -197.79541 0 1267481 -197.79541 -197.79541 -2.3552626e-08 -5.1148714e-08 -4.3248707e-08 2.3739543e-08 -197.79541 0 Loop time of 18.1988 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.793209037 -197.795406294 -197.795406294 Force two-norm initial, final = 0.540131 5.90475e-10 Force max component initial, final = 0.490956 1.64335e-10 Final line search alpha, max atom move = 1 1.64335e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.61 | 15.61 | 15.61 | 0.0 | 85.78 Neigh | 1.3129 | 1.3129 | 1.3129 | 0.0 | 7.21 Comm | 0.45337 | 0.45337 | 0.45337 | 0.0 | 2.49 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0025437 | 0.0025437 | 0.0025437 | 0.0 | 0.01 Other | | 0.8195 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 279 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267481 -197.86264 -197.86264 -30.063075 64.204649 9.9293642 -164.32324 -197.86264 0 1267500 -197.8646 -197.8646 -16.860963 16.117649 -19.660593 -47.039943 -197.8646 0 1267600 -197.86503 -197.86503 -1.4688192 -0.83837531 -0.74157397 -2.8265085 -197.86503 0 1267700 -197.86504 -197.86504 0.20810246 -0.30309617 0.84763927 0.079764293 -197.86504 0 1267800 -197.86504 -197.86504 0.071970245 0.21362799 0.072748988 -0.070466246 -197.86504 0 1267900 -197.86504 -197.86504 0.015176667 0.09336127 -0.2930425 0.24521123 -197.86504 0 1268000 -197.86504 -197.86504 0.0034864197 -0.0078686849 0.0095312607 0.0087966832 -197.86504 0 1268100 -197.86504 -197.86504 0.0064588774 -0.018912635 0.0098796036 0.028409664 -197.86504 0 1268200 -197.86504 -197.86504 1.4743616e-06 4.6161607e-05 -0.00013368431 9.1945789e-05 -197.86504 0 1268201 -197.86504 -197.86504 1.4743616e-06 4.6161607e-05 -0.00013368431 9.1945789e-05 -197.86504 0 Loop time of 12.761 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.862636479 -197.865043055 -197.865043055 Force two-norm initial, final = 0.577921 1.71777e-06 Force max component initial, final = 0.528063 4.29514e-07 Final line search alpha, max atom move = 0.5 2.14757e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 86.04 Neigh | 0.82931 | 0.82931 | 0.82931 | 0.0 | 6.50 Comm | 0.28644 | 0.28644 | 0.28644 | 0.0 | 2.24 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.01 Other | | 0.6641 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23421 ave 23421 max 23421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23421 Ave neighs/atom = 201.905 Neighbor list builds = 179 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268201 -197.93471 -197.93471 -43.047682 50.391298 11.27352 -190.80786 -197.93471 0 1268300 -197.93763 -197.93763 -9.5643268 -6.1520777 -11.332679 -11.208223 -197.93763 0 1268400 -197.93766 -197.93766 1.9576348 2.5606655 3.2426048 0.069633921 -197.93766 0 1268500 -197.93766 -197.93766 0.047088313 0.13402445 0.060505958 -0.053265464 -197.93766 0 1268600 -197.93766 -197.93766 0.013624043 0.0091080515 0.0099735668 0.02179051 -197.93766 0 1268700 -197.93766 -197.93766 -0.00037964786 -0.00042497698 -0.00046138657 -0.00025258005 -197.93766 0 1268800 -197.93766 -197.93766 -1.8180202e-05 -0.00012400595 -5.8856625e-05 0.00012832197 -197.93766 0 1268820 -197.93766 -197.93766 -0.00023805051 -0.00038613009 5.2410037e-06 -0.00033326244 -197.93766 0 Loop time of 11.0884 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 = -197.934710414 -197.937661083 -197.937661083 Force two-norm initial, final = 0.645011 1.82656e-06 Force max component initial, final = 0.613006 1.23977e-06 Final line search alpha, max atom move = 1 1.23977e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4513 | 9.4513 | 9.4513 | 0.0 | 85.24 Neigh | 0.72459 | 0.72459 | 0.72459 | 0.0 | 6.53 Comm | 0.26312 | 0.26312 | 0.26312 | 0.0 | 2.37 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.01 Other | | 0.6476 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 175 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268820 -198.0072 -198.0072 -27.826674 55.187524 20.895715 -159.56326 -198.0072 0 1268900 -198.0095 -198.0095 -5.4498368 -2.4601147 -5.7839026 -8.1054929 -198.0095 0 1269000 -198.00959 -198.00959 1.5872598 1.3420818 1.2897292 2.1299685 -198.00959 0 1269100 -198.00961 -198.00961 0.12643025 -0.18264324 -0.34391155 0.90584553 -198.00961 0 1269200 -198.00961 -198.00961 -0.044154761 -0.31513761 0.028605261 0.15406807 -198.00961 0 1269300 -198.00961 -198.00961 -0.011976926 0.0036822811 -0.020326289 -0.019286769 -198.00961 0 1269400 -198.00961 -198.00961 0.004915614 0.0010534688 0.011761329 0.0019320439 -198.00961 0 1269460 -198.00961 -198.00961 0.00049020254 -0.0014371054 0.00030002564 0.0026076874 -198.00961 0 Loop time of 12.0422 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.007195056 -198.009612371 -198.009612371 Force two-norm initial, final = 0.557062 9.70779e-06 Force max component initial, final = 0.512439 8.37664e-06 Final line search alpha, max atom move = 1 8.37664e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8161 | 9.8161 | 9.8161 | 0.0 | 81.51 Neigh | 1.2857 | 1.2857 | 1.2857 | 0.0 | 10.68 Comm | 0.3467 | 0.3467 | 0.3467 | 0.0 | 2.88 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 0.5919 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 294 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269460 -198.0744 -198.0744 -34.655687 44.265182 19.4552 -167.68744 -198.0744 0 1269500 -198.07654 -198.07654 -7.7968138 -1.1779745 -13.643226 -8.5692408 -198.07654 0 1269600 -198.07674 -198.07674 6.249905 5.7082551 5.3679831 7.6734768 -198.07674 0 1269700 -198.07679 -198.07679 -0.48698269 -0.037408543 -0.27235783 -1.1511817 -198.07679 0 1269800 -198.0768 -198.0768 0.065699802 -0.033375571 0.002006489 0.22846849 -198.0768 0 1269900 -198.0768 -198.0768 -0.1296465 0.0038870826 -0.12073776 -0.27208882 -198.0768 0 1270000 -198.0768 -198.0768 0.012749129 0.098961153 0.040226441 -0.10094021 -198.0768 0 1270100 -198.0768 -198.0768 0.017410955 0.0022347108 -0.0070274277 0.057025583 -198.0768 0 1270200 -198.0768 -198.0768 0.0056369079 0.020194165 -0.006493071 0.0032096296 -198.0768 0 1270245 -198.0768 -198.0768 -0.00033804874 0.0014354144 -0.0024724366 2.2875988e-05 -198.0768 0 Loop time of 14.725 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.07440495 -198.076802001 -198.076802001 Force two-norm initial, final = 0.569573 9.27317e-06 Force max component initial, final = 0.538418 7.93638e-06 Final line search alpha, max atom move = 1 7.93638e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 80.74 Neigh | 1.7358 | 1.7358 | 1.7358 | 0.0 | 11.79 Comm | 0.42209 | 0.42209 | 0.42209 | 0.0 | 2.87 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0019543 | 0.0019543 | 0.0019543 | 0.0 | 0.01 Other | | 0.676 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 350 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270245 -198.13349 -198.13349 -15.975804 35.97624 39.456456 -123.36011 -198.13349 0 1270300 -198.13496 -198.13496 8.9543375 0.33809672 9.4692627 17.055653 -198.13496 0 1270400 -198.13503 -198.13503 3.0702022 2.5497305 -0.32642757 6.9873036 -198.13503 0 1270500 -198.13505 -198.13505 -1.3291339 -1.6469558 -1.735928 -0.60451793 -198.13505 0 1270600 -198.13505 -198.13505 -0.14938218 -0.19679287 -0.030789142 -0.22056453 -198.13505 0 1270700 -198.13505 -198.13505 -0.0051944558 0.00780368 0.0025773247 -0.025964372 -198.13505 0 1270800 -198.13505 -198.13505 -0.0047154303 -0.01421265 -7.6768811e-05 0.00014312823 -198.13505 0 1270900 -198.13505 -198.13505 -0.024982458 -0.028514293 -0.015283341 -0.031149739 -198.13505 0 1271000 -198.13505 -198.13505 -2.0395478e-05 0.00014679591 0.00013242091 -0.00034040326 -198.13505 0 1271091 -198.13505 -198.13505 6.0481444e-07 -8.1659086e-06 -2.4583893e-06 1.2438741e-05 -198.13505 0 Loop time of 15.4601 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.13349146 -198.135051671 -198.135051671 Force two-norm initial, final = 0.439897 4.87959e-08 Force max component initial, final = 0.395965 3.99357e-08 Final line search alpha, max atom move = 1 3.99357e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 82.68 Neigh | 1.5202 | 1.5202 | 1.5202 | 0.0 | 9.83 Comm | 0.34839 | 0.34839 | 0.34839 | 0.0 | 2.25 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.01 Other | | 0.8073 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 296 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271091 -198.17937 -198.17937 -25.613583 -0.49455975 30.467361 -106.81355 -198.17937 0 1271100 -198.18004 -198.18004 -16.423241 -27.866745 -16.003035 -5.3999426 -198.18004 0 1271200 -198.18036 -198.18036 -3.9590973 -4.1241503 -3.425102 -4.3280397 -198.18036 0 1271300 -198.1804 -198.1804 3.4897262 3.1231001 3.126481 4.2195974 -198.1804 0 1271400 -198.18042 -198.18042 0.20427441 0.21314617 0.20373897 0.1959381 -198.18042 0 1271500 -198.18042 -198.18042 0.17400109 0.22306134 0.12905637 0.16988555 -198.18042 0 1271600 -198.18042 -198.18042 0.0089527421 0.019212727 -0.032581416 0.040226915 -198.18042 0 1271700 -198.18042 -198.18042 0.00020747487 -0.00017944994 0.00038773592 0.00041413863 -198.18042 0 1271800 -198.18042 -198.18042 -1.3747932e-06 -1.185076e-05 -0.00021555581 0.0002232822 -198.18042 0 1271869 -198.18042 -198.18042 1.5088624e-08 2.7869661e-07 -5.4799389e-08 -1.7863135e-07 -198.18042 0 Loop time of 14.5335 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 = -198.179372333 -198.180417687 -198.180417687 Force two-norm initial, final = 0.36306 1.32532e-09 Force max component initial, final = 0.342801 8.94247e-10 Final line search alpha, max atom move = 1 8.94247e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 82.69 Neigh | 1.5846 | 1.5846 | 1.5846 | 0.0 | 10.90 Comm | 0.3038 | 0.3038 | 0.3038 | 0.0 | 2.09 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.15 Other | | 0.6053 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 334 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271869 -198.20966 -198.20966 -22.068492 -27.662909 33.862018 -72.404583 -198.20966 0 1271900 -198.21011 -198.21011 -0.87281519 -4.3475451 4.8953095 -3.16621 -198.21011 0 1272000 -198.21015 -198.21015 -0.31821856 -0.070043535 0.11936699 -1.0039792 -198.21015 0 1272100 -198.21016 -198.21016 -0.03152557 -0.16193456 0.14483501 -0.077477165 -198.21016 0 1272200 -198.21016 -198.21016 0.027913705 -0.071926872 0.0054642122 0.15020377 -198.21016 0 1272300 -198.21016 -198.21016 0.0020007052 0.0073368514 -0.0072605546 0.0059258189 -198.21016 0 1272400 -198.21016 -198.21016 0.00063500826 0.0004172558 0.00098653452 0.00050123445 -198.21016 0 1272500 -198.21016 -198.21016 6.9311834e-05 5.7080987e-05 0.00015252041 -1.6658945e-06 -198.21016 0 1272600 -198.21016 -198.21016 8.7878758e-07 6.2174827e-07 6.4936654e-07 1.3652479e-06 -198.21016 0 1272700 -198.21016 -198.21016 4.889813e-08 -7.2593041e-08 1.8898791e-07 3.0299523e-08 -198.21016 0 1272757 -198.21016 -198.21016 -1.4251312e-09 -2.3442229e-09 -2.0028685e-09 7.1697761e-11 -198.21016 0 Loop time of 15.1897 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20966476 -198.210158436 -198.210158436 Force two-norm initial, final = 0.275316 1.12663e-11 Force max component initial, final = 0.232333 7.52176e-12 Final line search alpha, max atom move = 1 7.52176e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 88.79 Neigh | 0.5993 | 0.5993 | 0.5993 | 0.0 | 3.95 Comm | 0.31785 | 0.31785 | 0.31785 | 0.0 | 2.09 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.14 Modify | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.15 Other | | 0.7424 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1272757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272757 -198.22322 -198.22322 -9.0881514 -43.676223 45.280924 -28.869155 -198.22322 0 1272800 -198.22333 -198.22333 3.1586865 0.91664071 3.7702217 4.789197 -198.22333 0 1272900 -198.22333 -198.22333 -0.059999348 0.078626661 -0.091572081 -0.16705262 -198.22333 0 1273000 -198.22333 -198.22333 0.28004149 0.30417375 0.39097501 0.14497571 -198.22333 0 1273100 -198.22333 -198.22333 -0.00084407236 -0.017521197 -0.0059271495 0.020916129 -198.22333 0 1273149 -198.22333 -198.22333 -0.00061281045 0.00879753 -0.0080142928 -0.0026216686 -198.22333 0 Loop time of 6.66864 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223215095 -198.223333631 -198.223333631 Force two-norm initial, final = 0.223048 5.19384e-05 Force max component initial, final = 0.145278 2.82294e-05 Final line search alpha, max atom move = 1 2.82294e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9381 | 5.9381 | 5.9381 | 0.0 | 89.04 Neigh | 0.2055 | 0.2055 | 0.2055 | 0.0 | 3.08 Comm | 0.095966 | 0.095966 | 0.095966 | 0.0 | 1.44 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.01 Other | | 0.428 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1273149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273149 -198.22015 -198.22015 1.1106193 -56.875397 52.412443 7.7948122 -198.22015 0 1273200 -198.22021 -198.22021 -0.10811651 -0.79178769 0.5752766 -0.10783845 -198.22021 0 1273300 -198.22021 -198.22021 0.056216877 0.20777389 0.21294204 -0.2520653 -198.22021 0 1273400 -198.22021 -198.22021 -0.036657888 0.001558877 0.004343185 -0.11587573 -198.22021 0 1273500 -198.22021 -198.22021 -0.017970909 -0.027670367 -0.028638895 0.0023965336 -198.22021 0 1273600 -198.22021 -198.22021 -0.0082663728 -0.0096923238 -0.0074903051 -0.0076164895 -198.22021 0 1273616 -198.22021 -198.22021 0.00012782503 -3.6996922e-05 0.00016258779 0.00025788421 -198.22021 0 Loop time of 7.69867 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220151851 -198.220211763 -198.220211763 Force two-norm initial, final = 0.249537 2.75947e-06 Force max component initial, final = 0.182467 8.27327e-07 Final line search alpha, max atom move = 1 8.27327e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9986 | 6.9986 | 6.9986 | 0.0 | 90.91 Neigh | 0.048734 | 0.048734 | 0.048734 | 0.0 | 0.63 Comm | 0.14202 | 0.14202 | 0.14202 | 0.0 | 1.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.01 Other | | 0.508 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23305 ave 23305 max 23305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23305 Ave neighs/atom = 200.905 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 : 1273616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273616 -198.20305 -198.20305 7.3575401 -70.568688 54.211264 38.430044 -198.20305 0 1273700 -198.20326 -198.20326 0.31478426 -0.20294246 -0.47665778 1.623953 -198.20326 0 1273800 -198.20326 -198.20326 0.12397437 0.14733026 0.15845832 0.066134534 -198.20326 0 1273900 -198.20326 -198.20326 0.15938947 0.27039443 0.20928061 -0.001506632 -198.20326 0 1274000 -198.20326 -198.20326 -0.043376355 -0.030995551 -0.076561388 -0.022572127 -198.20326 0 1274100 -198.20326 -198.20326 -0.0027486654 -0.0010929185 -0.0049749217 -0.0021781559 -198.20326 0 1274200 -198.20326 -198.20326 -0.00032287835 -4.2028629e-05 0.00010068879 -0.0010272952 -198.20326 0 1274300 -198.20326 -198.20326 -0.00010817838 -0.00046674265 -3.5959199e-05 0.00017816669 -198.20326 0 1274400 -198.20326 -198.20326 1.2411043e-05 9.5761032e-06 5.9821091e-06 2.1674917e-05 -198.20326 0 1274500 -198.20326 -198.20326 2.2932933e-07 -8.3851716e-06 6.0941371e-06 2.9790226e-06 -198.20326 0 1274600 -198.20326 -198.20326 -3.2414311e-06 -8.5762514e-07 -5.9380584e-06 -2.9286097e-06 -198.20326 0 1274700 -198.20326 -198.20326 -6.1975068e-09 3.5235756e-09 -1.4952756e-08 -7.1633401e-09 -198.20326 0 1274800 -198.20326 -198.20326 7.8003892e-10 2.3293904e-09 1.5524041e-09 -1.5416777e-09 -198.20326 0 1274891 -198.20326 -198.20326 3.3370101e-09 4.1968597e-10 6.2538543e-09 3.3374899e-09 -198.20326 0 Loop time of 22.5062 on 1 procs for 1275 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 = -198.20305496 -198.203262203 -198.203262203 Force two-norm initial, final = 0.312137 2.3079e-11 Force max component initial, final = 0.226399 2.00595e-11 Final line search alpha, max atom move = 1 2.00595e-11 Iterations, force evaluations = 1275 2549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.421 | 20.421 | 20.421 | 0.0 | 90.73 Neigh | 0.33257 | 0.33257 | 0.33257 | 0.0 | 1.48 Comm | 0.45363 | 0.45363 | 0.45363 | 0.0 | 2.02 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.023548 | 0.023548 | 0.023548 | 0.0 | 0.10 Other | | 1.275 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23273 ave 23273 max 23273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23273 Ave neighs/atom = 200.629 Neighbor list builds = 63 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 : 1274891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274891 -198.17604 -198.17604 5.7827385 -90.801955 53.492783 54.657388 -198.17604 0 1274900 -198.17632 -198.17632 -1.1906058 3.719705 4.8980902 -12.189613 -198.17632 0 1275000 -198.17643 -198.17643 -0.16824932 -0.01047999 1.8183505 -2.3126185 -198.17643 0 1275100 -198.17643 -198.17643 0.10614555 -0.017582736 -0.013006415 0.34902581 -198.17643 0 1275200 -198.17643 -198.17643 0.011007551 0.015822595 0.0075200957 0.0096799612 -198.17643 0 1275300 -198.17643 -198.17643 0.00040592772 -0.0038021626 -0.0016681355 0.0066880813 -198.17643 0 1275324 -198.17643 -198.17643 5.913446e-05 -0.0014217838 0.00041262634 0.0011865608 -198.17643 0 Loop time of 7.59425 on 1 procs for 433 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 = -198.17603731 -198.17642914 -198.17642914 Force two-norm initial, final = 0.383045 6.11831e-06 Force max component initial, final = 0.291325 4.56356e-06 Final line search alpha, max atom move = 1 4.56356e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7246 | 6.7246 | 6.7246 | 0.0 | 88.55 Neigh | 0.27332 | 0.27332 | 0.27332 | 0.0 | 3.60 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 1.45 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.01 Other | | 0.4851 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1275324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275324 -198.14327 -198.14327 8.472533 -93.253708 50.546061 68.125246 -198.14327 0 1275400 -198.14379 -198.14379 0.27956479 -1.3258591 3.313636 -1.1490825 -198.14379 0 1275500 -198.14382 -198.14382 -0.79879769 -1.2892067 -0.3152345 -0.79195185 -198.14382 0 1275600 -198.14382 -198.14382 0.16181253 0.07603464 -0.04471436 0.45411732 -198.14382 0 1275700 -198.14382 -198.14382 -0.00085708782 -0.0079579514 -0.0035475257 0.0089342137 -198.14382 0 1275800 -198.14382 -198.14382 -0.02367092 -0.11873098 -0.0019967453 0.049714967 -198.14382 0 1275900 -198.14382 -198.14382 -0.0042535956 -0.0072981798 -0.0030510619 -0.002411545 -198.14382 0 1276000 -198.14382 -198.14382 -0.0058540392 0.022327989 -0.0076871622 -0.032202944 -198.14382 0 1276083 -198.14382 -198.14382 -0.0024136787 -0.0017817978 -0.0025639515 -0.002895287 -198.14382 0 Loop time of 12.7827 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.143271646 -198.143816731 -198.143816731 Force two-norm initial, final = 0.407498 1.37397e-05 Force max component initial, final = 0.299203 9.28812e-06 Final line search alpha, max atom move = 1 9.28812e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 91.54 Neigh | 0.26291 | 0.26291 | 0.26291 | 0.0 | 2.06 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 0.97 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.01 Other | | 0.6922 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 1276083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276083 -198.10854 -198.10854 24.721366 -67.185045 55.08177 86.267374 -198.10854 0 1276100 -198.1091 -198.1091 -0.48060824 -2.7402393 0.68065711 0.61775747 -198.1091 0 1276200 -198.10919 -198.10919 -3.8647825 -2.0502264 -4.6568084 -4.8873127 -198.10919 0 1276300 -198.10921 -198.10921 1.5813304 1.0000472 0.18998025 3.5539637 -198.10921 0 1276400 -198.10922 -198.10922 -0.0060524618 -0.024031164 -0.023524213 0.029397992 -198.10922 0 1276500 -198.10922 -198.10922 0.0018830997 0.050673503 -0.04003319 -0.0049910136 -198.10922 0 1276600 -198.10922 -198.10922 -0.01083498 -0.017990898 -0.01815278 0.0036387365 -198.10922 0 1276700 -198.10922 -198.10922 -8.3656321e-06 -0.00071476738 0.00090976067 -0.00022009018 -198.10922 0 1276800 -198.10922 -198.10922 -3.0902873e-05 0.000149798 0.00017531917 -0.00041782578 -198.10922 0 1276856 -198.10922 -198.10922 9.3638006e-08 -3.2184642e-07 4.4447023e-07 1.5829021e-07 -198.10922 0 Loop time of 13.7928 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.108535055 -198.109216582 -198.109216582 Force two-norm initial, final = 0.396681 1.61358e-08 Force max component initial, final = 0.276803 3.72119e-09 Final line search alpha, max atom move = 0.5 1.8606e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 84.63 Neigh | 0.98107 | 0.98107 | 0.98107 | 0.0 | 7.11 Comm | 0.29802 | 0.29802 | 0.29802 | 0.0 | 2.16 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.16 Other | | 0.8187 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 212 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276856 -198.0761 -198.0761 23.770205 -51.853901 40.628501 82.536016 -198.0761 0 1276900 -198.0767 -198.0767 1.1727992 -0.82800517 2.2101006 2.1363022 -198.0767 0 1277000 -198.07674 -198.07674 2.2288786 1.7114496 1.2509389 3.7242473 -198.07674 0 1277100 -198.07674 -198.07674 0.15192943 -0.27177475 0.046931013 0.68063203 -198.07674 0 1277200 -198.07674 -198.07674 -0.29694437 -0.20776469 -0.24844282 -0.43462561 -198.07674 0 1277300 -198.07674 -198.07674 -0.062150545 -0.12536818 -0.054611095 -0.0064723653 -198.07674 0 1277400 -198.07674 -198.07674 -0.020225923 -0.020203226 0.026841687 -0.06731623 -198.07674 0 1277500 -198.07674 -198.07674 0.018996922 0.07413226 0.0067568491 -0.023898342 -198.07674 0 1277600 -198.07674 -198.07674 0.00013343286 -0.0067863054 0.0061634446 0.0010231594 -198.07674 0 1277700 -198.07674 -198.07674 -2.2054694e-07 2.8522106e-06 -2.0096573e-06 -1.5041942e-06 -198.07674 0 1277739 -198.07674 -198.07674 1.2006058e-06 8.0827086e-07 1.5347215e-06 1.2588251e-06 -198.07674 0 Loop time of 15.1794 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 = -198.076104677 -198.076742638 -198.076742638 Force two-norm initial, final = 0.342869 9.72843e-09 Force max component initial, final = 0.264872 4.92527e-09 Final line search alpha, max atom move = 1 4.92527e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.441 | 13.441 | 13.441 | 0.0 | 88.55 Neigh | 0.65532 | 0.65532 | 0.65532 | 0.0 | 4.32 Comm | 0.33003 | 0.33003 | 0.33003 | 0.0 | 2.17 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.15 Other | | 0.73 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 126 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 : 1277739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277739 -198.04854 -198.04854 18.640829 -46.03664 30.778611 71.180514 -198.04854 0 1277800 -198.04893 -198.04893 -2.8144308 -10.276282 -3.5932074 5.4261968 -198.04893 0 1277900 -198.04896 -198.04896 1.6223848 3.0008118 2.7606336 -0.89429104 -198.04896 0 1278000 -198.04897 -198.04897 -1.2628999 -1.0009541 -0.90337622 -1.8843693 -198.04897 0 1278100 -198.04897 -198.04897 0.035681421 0.030324639 0.044952055 0.031767568 -198.04897 0 1278200 -198.04897 -198.04897 0.013996534 -0.030735711 0.053630806 0.019094506 -198.04897 0 1278300 -198.04897 -198.04897 0.00077227526 -0.0038117834 0.0057409556 0.00038765356 -198.04897 0 1278400 -198.04897 -198.04897 1.1748118e-05 -4.0242831e-05 9.2451515e-05 -1.6964331e-05 -198.04897 0 1278500 -198.04897 -198.04897 6.9851487e-08 -1.6553594e-05 1.6548012e-05 2.1513573e-07 -198.04897 0 1278582 -198.04897 -198.04897 -1.0868151e-07 -1.4484251e-07 -1.1972114e-07 -6.1480867e-08 -198.04897 0 Loop time of 15.0274 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048535082 -198.048967658 -198.048967658 Force two-norm initial, final = 0.292839 6.38969e-10 Force max component initial, final = 0.228473 4.65052e-10 Final line search alpha, max atom move = 1 4.65052e-10 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 85.72 Neigh | 0.94299 | 0.94299 | 0.94299 | 0.0 | 6.28 Comm | 0.35544 | 0.35544 | 0.35544 | 0.0 | 2.37 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.01 Other | | 0.8457 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 Neighbor list builds = 228 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278582 -198.02815 -198.02815 6.1811734 -50.325051 20.642395 48.226176 -198.02815 0 1278600 -198.02834 -198.02834 -0.68944489 -1.8201545 1.3337318 -1.5819119 -198.02834 0 1278700 -198.02836 -198.02836 0.922317 2.3430862 0.54699807 -0.12313329 -198.02836 0 1278800 -198.02837 -198.02837 -0.90879391 -0.37869814 -1.162357 -1.1853266 -198.02837 0 1278900 -198.02837 -198.02837 0.034583647 -0.06042478 0.4922186 -0.32804288 -198.02837 0 1279000 -198.02837 -198.02837 -0.0042287065 0.079395239 -0.049957072 -0.042124286 -198.02837 0 1279100 -198.02837 -198.02837 0.011014837 0.030033747 -0.0079724419 0.010983206 -198.02837 0 1279200 -198.02837 -198.02837 0.013934794 0.04439834 0.0092515153 -0.011845473 -198.02837 0 1279297 -198.02837 -198.02837 -0.00069485201 -0.00081159946 -0.00098714167 -0.00028581491 -198.02837 0 Loop time of 12.2539 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.028148494 -198.02836742 -198.02836742 Force two-norm initial, final = 0.235529 1.3277e-05 Force max component initial, final = 0.161551 3.16872e-06 Final line search alpha, max atom move = 1 3.16872e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.73 | 10.73 | 10.73 | 0.0 | 87.57 Neigh | 0.53132 | 0.53132 | 0.53132 | 0.0 | 4.34 Comm | 0.3194 | 0.3194 | 0.3194 | 0.0 | 2.61 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.01 Other | | 0.6706 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1279297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279297 -198.01689 -198.01689 16.738797 -14.415556 12.925759 51.706189 -198.01689 0 1279300 -198.01691 -198.01691 4.6083426 5.1178111 -5.2539459 13.961163 -198.01691 0 1279400 -198.01703 -198.01703 1.308261 1.0414346 1.4786995 1.404649 -198.01703 0 1279500 -198.01703 -198.01703 -1.6488862 -1.6515615 -1.2005002 -2.094597 -198.01703 0 1279600 -198.01704 -198.01704 1.6908387 1.6913087 1.7196239 1.6615836 -198.01704 0 1279700 -198.01704 -198.01704 -0.087329492 -0.10339567 -0.089943652 -0.068649157 -198.01704 0 1279800 -198.01704 -198.01704 -0.0031176984 -0.0033221387 -0.0048326039 -0.0011983527 -198.01704 0 1279900 -198.01704 -198.01704 5.0608861e-05 0.00014299234 0.00020729335 -0.00019845911 -198.01704 0 1280000 -198.01704 -198.01704 1.4177741e-05 0.00010202726 6.4455797e-05 -0.00012394983 -198.01704 0 1280016 -198.01704 -198.01704 -4.8936311e-08 -7.6208126e-07 8.2713961e-07 -2.1186729e-07 -198.01704 0 Loop time of 12.5518 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.016892623 -198.017036192 -198.017036192 Force two-norm initial, final = 0.178608 2.13855e-08 Force max component initial, final = 0.165992 5.108e-09 Final line search alpha, max atom move = 0.5 2.554e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 87.39 Neigh | 0.64705 | 0.64705 | 0.64705 | 0.0 | 5.15 Comm | 0.22937 | 0.22937 | 0.22937 | 0.0 | 1.83 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.01 Other | | 0.7045 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280016 -198.01442 -198.01442 0.80427403 -9.2466501 2.903397 8.7560753 -198.01442 0 1280100 -198.01443 -198.01443 -0.26686681 -0.66936924 -0.15195845 0.020727272 -198.01443 0 1280200 -198.01443 -198.01443 -0.026316117 0.070240243 0.00065370589 -0.1498423 -198.01443 0 1280300 -198.01443 -198.01443 -0.00024006603 -0.0011195716 -0.0013175264 0.0017168999 -198.01443 0 1280400 -198.01443 -198.01443 3.7211493e-05 3.7473419e-05 3.7525241e-05 3.6635818e-05 -198.01443 0 1280443 -198.01443 -198.01443 -3.6425166e-05 -3.3195594e-05 -3.6675908e-05 -3.9403996e-05 -198.01443 0 Loop time of 7.03533 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 = -198.014421129 -198.014430945 -198.014430945 Force two-norm initial, final = 0.0424789 2.06757e-07 Force max component initial, final = 0.0296877 1.2651e-07 Final line search alpha, max atom move = 1 1.2651e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4805 | 6.4805 | 6.4805 | 0.0 | 92.11 Neigh | 0.0049632 | 0.0049632 | 0.0049632 | 0.0 | 0.07 Comm | 0.099164 | 0.099164 | 0.099164 | 0.0 | 1.41 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.4495 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1280443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280443 -198.02027 -198.02027 6.3518687 14.486933 -4.7373322 9.3060057 -198.02027 0 1280500 -198.02029 -198.02029 -0.23282455 -0.96160909 1.0951626 -0.83202714 -198.02029 0 1280600 -198.0203 -198.0203 -0.0014564518 -0.1452614 -0.49921826 0.6401103 -198.0203 0 1280700 -198.0203 -198.0203 -0.043426829 0.13307659 0.076166421 -0.3395235 -198.0203 0 1280800 -198.0203 -198.0203 0.00048292568 -0.0061965776 -0.0061028615 0.013748216 -198.0203 0 1280900 -198.0203 -198.0203 0.0017268672 0.0030908808 -0.0016948925 0.0037846132 -198.0203 0 1281000 -198.0203 -198.0203 0.0062268199 0.0047740425 0.0074754083 0.0064310088 -198.0203 0 1281100 -198.0203 -198.0203 -5.853494e-05 -0.001265905 -0.0011215763 0.0022118765 -198.0203 0 1281200 -198.0203 -198.0203 5.6552792e-06 2.3801104e-06 1.2210567e-05 2.3751602e-06 -198.0203 0 1281300 -198.0203 -198.0203 3.7384327e-09 -1.0356531e-08 8.5001793e-09 1.307165e-08 -198.0203 0 1281400 -198.0203 -198.0203 2.8450368e-09 1.1009573e-08 -3.1565237e-09 6.8206126e-10 -198.0203 0 1281436 -198.0203 -198.0203 1.0002116e-10 -1.6627951e-10 4.4669352e-11 4.2167365e-10 -198.0203 0 Loop time of 16.4534 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.020271367 -198.020303988 -198.020303988 Force two-norm initial, final = 0.0580978 2.17807e-12 Force max component initial, final = 0.0465126 1.35387e-12 Final line search alpha, max atom move = 1 1.35387e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.165 | 15.165 | 15.165 | 0.0 | 92.17 Neigh | 0.10504 | 0.10504 | 0.10504 | 0.0 | 0.64 Comm | 0.33708 | 0.33708 | 0.33708 | 0.0 | 2.05 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.14 Other | | 0.8226 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1281436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281436 -198.03474 -198.03474 -6.4960331 17.799834 -19.356757 -17.931176 -198.03474 0 1281500 -198.03482 -198.03482 -1.057506 -0.19915569 -0.52816047 -2.4452019 -198.03482 0 1281600 -198.03482 -198.03482 -0.085489549 0.0280318 -0.25835556 -0.026144883 -198.03482 0 1281700 -198.03482 -198.03482 -0.058583534 -0.12437187 -0.085638849 0.034260115 -198.03482 0 1281800 -198.03482 -198.03482 0.0015237852 0.051934584 0.010287164 -0.057650393 -198.03482 0 1281900 -198.03482 -198.03482 -0.0091777235 -0.017639593 -0.0029561224 -0.0069374553 -198.03482 0 1282000 -198.03482 -198.03482 -1.1830745e-06 -1.4422535e-06 5.5062386e-08 -2.1620325e-06 -198.03482 0 1282059 -198.03482 -198.03482 2.0024716e-06 7.8200476e-07 1.5758083e-06 3.6496017e-06 -198.03482 0 Loop time of 10.4542 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034739939 -198.034824725 -198.034824725 Force two-norm initial, final = 0.104579 1.30255e-08 Force max component initial, final = 0.0621503 1.1718e-08 Final line search alpha, max atom move = 1 1.1718e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5978 | 9.5978 | 9.5978 | 0.0 | 91.81 Neigh | 0.2128 | 0.2128 | 0.2128 | 0.0 | 2.04 Comm | 0.17287 | 0.17287 | 0.17287 | 0.0 | 1.65 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.02 Other | | 0.469 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 42 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 : 1282059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282059 -198.05769 -198.05769 -13.548316 41.837848 -26.85211 -55.630687 -198.05769 0 1282100 -198.05793 -198.05793 -2.3647085 -1.7279855 -4.6442946 -0.72184537 -198.05793 0 1282200 -198.05796 -198.05796 3.3539076 3.3762075 2.7377741 3.9477412 -198.05796 0 1282300 -198.05796 -198.05796 -0.46287152 -0.32203491 -1.3263501 0.2597704 -198.05796 0 1282400 -198.05796 -198.05796 0.042276926 -0.0024430102 -0.0059585333 0.13523232 -198.05796 0 1282500 -198.05796 -198.05796 -0.019783678 -0.043965879 -0.020978187 0.0055930314 -198.05796 0 1282600 -198.05796 -198.05796 -9.7794077e-06 0.001308602 0.00047012985 -0.0018080701 -198.05796 0 1282695 -198.05796 -198.05796 8.390251e-08 1.8092508e-07 -3.2955934e-08 1.0373838e-07 -198.05796 0 Loop time of 10.9679 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.057691456 -198.057964753 -198.057964753 Force two-norm initial, final = 0.242009 6.29842e-08 Force max component initial, final = 0.17861 1.23663e-08 Final line search alpha, max atom move = 0.5 6.18317e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6305 | 9.6305 | 9.6305 | 0.0 | 87.81 Neigh | 0.44163 | 0.44163 | 0.44163 | 0.0 | 4.03 Comm | 0.25059 | 0.25059 | 0.25059 | 0.0 | 2.28 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.01 Other | | 0.6434 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1282695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282695 -198.08703 -198.08703 -13.27996 56.463527 -31.507552 -64.795855 -198.08703 0 1282700 -198.08729 -198.08729 -26.166434 -6.8642606 -60.095769 -11.539271 -198.08729 0 1282800 -198.08747 -198.08747 -0.97592323 2.7193498 0.12338381 -5.7705033 -198.08747 0 1282900 -198.0875 -198.0875 -1.6333682 -5.0563647 -0.31672392 0.47298409 -198.0875 0 1283000 -198.0875 -198.0875 0.77109344 1.0847922 0.12257226 1.1059158 -198.0875 0 1283100 -198.08751 -198.08751 -0.41463683 -1.174751 0.4949868 -0.56414625 -198.08751 0 1283200 -198.08751 -198.08751 -0.22167535 -0.20252259 -0.34124546 -0.12125799 -198.08751 0 1283300 -198.08751 -198.08751 -0.16599127 -0.20526368 -0.13096893 -0.1617412 -198.08751 0 1283400 -198.08751 -198.08751 -0.0089066874 -0.0095513484 -0.009278133 -0.0078905808 -198.08751 0 1283500 -198.08751 -198.08751 0.011228734 0.013704924 0.0085468268 0.011434451 -198.08751 0 1283550 -198.08751 -198.08751 0.00048427478 0.00018936319 0.00041803072 0.00084543044 -198.08751 0 Loop time of 15.1602 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087034303 -198.087508494 -198.087508494 Force two-norm initial, final = 0.297126 3.27901e-06 Force max component initial, final = 0.208017 2.71438e-06 Final line search alpha, max atom move = 1 2.71438e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 85.27 Neigh | 1.1287 | 1.1287 | 1.1287 | 0.0 | 7.44 Comm | 0.41535 | 0.41535 | 0.41535 | 0.0 | 2.74 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.018048 | 0.018048 | 0.018048 | 0.0 | 0.12 Other | | 0.6711 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283550 -198.1203 -198.1203 -29.891783 49.008867 -42.116403 -96.567814 -198.1203 0 1283600 -198.12092 -198.12092 -2.8940058 -3.0172929 -3.7423255 -1.922399 -198.12092 0 1283700 -198.12098 -198.12098 0.64288699 1.6236884 0.94050249 -0.6355299 -198.12098 0 1283800 -198.12098 -198.12098 0.23782301 0.11247671 0.2159956 0.38499672 -198.12098 0 1283900 -198.12098 -198.12098 0.27105293 0.3168274 0.13444686 0.36188453 -198.12098 0 1284000 -198.12099 -198.12099 0.011107332 0.024465109 0.035458526 -0.026601638 -198.12099 0 1284100 -198.12099 -198.12099 -0.0020867516 0.074100634 -0.0091951932 -0.071165696 -198.12099 0 1284200 -198.12099 -198.12099 -0.0016505239 -0.00052300252 -0.0034262929 -0.0010022763 -198.12099 0 1284300 -198.12099 -198.12099 -0.0015909155 -0.0015943698 -0.0012753561 -0.0019030206 -198.12099 0 1284400 -198.12099 -198.12099 -3.0839742e-06 -3.6706584e-06 -3.5780103e-06 -2.0032539e-06 -198.12099 0 1284479 -198.12099 -198.12099 7.0851009e-09 -4.6382062e-08 -3.6552156e-08 1.0418952e-07 -198.12099 0 Loop time of 16.0109 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.120296114 -198.120986598 -198.120986598 Force two-norm initial, final = 0.376603 5.56786e-10 Force max component initial, final = 0.309988 3.34479e-10 Final line search alpha, max atom move = 1 3.34479e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.917 | 13.917 | 13.917 | 0.0 | 86.92 Neigh | 0.73693 | 0.73693 | 0.73693 | 0.0 | 4.60 Comm | 0.28072 | 0.28072 | 0.28072 | 0.0 | 1.75 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.002032 | 0.002032 | 0.002032 | 0.0 | 0.01 Other | | 1.074 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 154 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284479 -198.15498 -198.15498 -15.269117 75.75747 -45.482484 -76.082337 -198.15498 0 1284500 -198.1555 -198.1555 13.125449 12.145142 8.8418829 18.389321 -198.1555 0 1284600 -198.15557 -198.15557 -0.21555081 -0.27780497 -0.47485749 0.10601004 -198.15557 0 1284700 -198.15557 -198.15557 -0.015967595 0.0015049407 0.0027187776 -0.052126504 -198.15557 0 1284800 -198.15557 -198.15557 -0.0017860056 -0.0095705857 -0.024641502 0.028854071 -198.15557 0 1284900 -198.15557 -198.15557 -0.0051224347 -0.0094562018 -0.00081069419 -0.0051004081 -198.15557 0 1285000 -198.15557 -198.15557 -4.661943e-07 -6.0781766e-07 -4.9133349e-07 -2.9943176e-07 -198.15557 0 1285093 -198.15557 -198.15557 1.7662596e-07 4.8596655e-07 -1.3479504e-07 1.7870639e-07 -198.15557 0 Loop time of 10.5473 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154978351 -198.155574116 -198.155574116 Force two-norm initial, final = 0.377685 1.74415e-09 Force max component initial, final = 0.244182 1.55901e-09 Final line search alpha, max atom move = 1 1.55901e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4349 | 9.4349 | 9.4349 | 0.0 | 89.45 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 3.05 Comm | 0.28094 | 0.28094 | 0.28094 | 0.0 | 2.66 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.01 Other | | 0.508 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1285093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285093 -198.18651 -198.18651 -13.605537 78.829531 -50.052069 -69.594073 -198.18651 0 1285100 -198.18687 -198.18687 3.3024065 5.9580128 1.8449278 2.104279 -198.18687 0 1285200 -198.18704 -198.18704 0.96334984 1.160122 0.72343769 1.0064899 -198.18704 0 1285300 -198.18704 -198.18704 -0.0021012974 -0.006733565 0.0051269222 -0.0046972493 -198.18704 0 1285400 -198.18704 -198.18704 -0.0033247867 0.025206726 -0.024727452 -0.010453634 -198.18704 0 1285500 -198.18704 -198.18704 -2.2575746e-06 -2.509146e-05 2.1406729e-05 -3.0879918e-06 -198.18704 0 1285537 -198.18704 -198.18704 6.1079874e-06 2.7920876e-06 2.2604799e-06 1.3271395e-05 -198.18704 0 Loop time of 7.67241 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186512453 -198.187040894 -198.187040894 Force two-norm initial, final = 0.376694 4.42131e-08 Force max component initial, final = 0.252973 4.25945e-08 Final line search alpha, max atom move = 1 4.25945e-08 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7704 | 6.7704 | 6.7704 | 0.0 | 88.24 Neigh | 0.31523 | 0.31523 | 0.31523 | 0.0 | 4.11 Comm | 0.19375 | 0.19375 | 0.19375 | 0.0 | 2.53 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.01 Other | | 0.3918 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23293 ave 23293 max 23293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23293 Ave neighs/atom = 200.802 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 : 1285537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285537 -198.21113 -198.21113 -10.335476 76.411675 -52.820382 -54.597722 -198.21113 0 1285600 -198.21148 -198.21148 -1.3212794 -0.40740621 -3.4115385 -0.14489354 -198.21148 0 1285700 -198.21149 -198.21149 0.13259508 0.12012076 0.19121598 0.086448505 -198.21149 0 1285800 -198.21149 -198.21149 -0.0031799715 0.010127518 -0.020855205 0.0011877731 -198.21149 0 1285900 -198.21149 -198.21149 0.038931158 -0.017170486 0.10391871 0.030045252 -198.21149 0 1286000 -198.21149 -198.21149 0.00025950531 -0.000695245 -0.00033582252 0.0018095835 -198.21149 0 1286100 -198.21149 -198.21149 0.0021625211 0.00077846199 0.0025259644 0.0031831369 -198.21149 0 1286200 -198.21149 -198.21149 1.5900541e-06 -3.9989944e-06 7.48175e-06 1.2874067e-06 -198.21149 0 1286292 -198.21149 -198.21149 -1.6467105e-07 -2.2802189e-07 -1.0976117e-07 -1.5623009e-07 -198.21149 0 Loop time of 12.7401 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211128338 -198.211488405 -198.211488405 Force two-norm initial, final = 0.347781 4.66089e-09 Force max component initial, final = 0.245192 1.03333e-09 Final line search alpha, max atom move = 1 1.03333e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 11.482 | 11.482 | 0.0 | 90.13 Neigh | 0.31776 | 0.31776 | 0.31776 | 0.0 | 2.49 Comm | 0.26655 | 0.26655 | 0.26655 | 0.0 | 2.09 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 0.6715 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 Neighbor list builds = 76 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 : 1286292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286292 -198.22485 -198.22485 -5.4526934 68.158071 -53.490926 -31.025225 -198.22485 0 1286300 -198.22497 -198.22497 -0.47512168 -2.8937759 1.018154 0.45025681 -198.22497 0 1286400 -198.22501 -198.22501 -0.54093489 -0.68868162 0.70542952 -1.6395526 -198.22501 0 1286500 -198.22501 -198.22501 -0.11628062 -0.052955685 -0.56803342 0.27214726 -198.22501 0 1286600 -198.22501 -198.22501 0.0018406006 -0.074220419 -0.22190515 0.30164737 -198.22501 0 1286700 -198.22501 -198.22501 -0.00037869274 -0.00047903742 -0.00023218739 -0.0004248534 -198.22501 0 1286800 -198.22501 -198.22501 -0.00019512636 0.00013644668 -0.00077093882 4.9113078e-05 -198.22501 0 1286900 -198.22501 -198.22501 1.6734588e-05 2.0492964e-05 1.1821822e-05 1.7888977e-05 -198.22501 0 1286921 -198.22501 -198.22501 1.4000105e-06 -8.7479871e-07 6.2250543e-06 -1.150224e-06 -198.22501 0 Loop time of 10.4009 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224847929 -198.22500834 -198.22500834 Force two-norm initial, final = 0.296125 2.06802e-08 Force max component initial, final = 0.218693 1.99782e-08 Final line search alpha, max atom move = 1 1.99782e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3741 | 9.3741 | 9.3741 | 0.0 | 90.13 Neigh | 0.1048 | 0.1048 | 0.1048 | 0.0 | 1.01 Comm | 0.24485 | 0.24485 | 0.24485 | 0.0 | 2.35 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.6756 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23312 ave 23312 max 23312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23312 Ave neighs/atom = 200.966 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 : 1286921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286921 -198.2242 -198.2242 0.84215611 54.289994 -51.912829 0.14930295 -198.2242 0 1287000 -198.22425 -198.22425 -0.87252873 -0.65146556 -1.4911034 -0.47501721 -198.22425 0 1287100 -198.22425 -198.22425 -0.0060688747 -0.030737691 -0.0023635231 0.01489459 -198.22425 0 1287200 -198.22425 -198.22425 -0.0011722871 0.0086119477 0.006017234 -0.018146043 -198.22425 0 1287300 -198.22425 -198.22425 -0.0033698302 -0.0029457668 -0.0043805042 -0.0027832195 -198.22425 0 1287400 -198.22425 -198.22425 -1.5197153e-06 5.128635e-05 -5.6020519e-05 1.7502295e-07 -198.22425 0 1287500 -198.22425 -198.22425 -4.0776495e-09 -2.2443686e-08 1.9582999e-08 -9.3722614e-09 -198.22425 0 1287578 -198.22425 -198.22425 -4.5076818e-09 -5.9017742e-09 -2.2960749e-09 -5.3251962e-09 -198.22425 0 Loop time of 10.7824 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224201767 -198.22425292 -198.22425292 Force two-norm initial, final = 0.241102 3.51394e-11 Force max component initial, final = 0.17419 1.89313e-11 Final line search alpha, max atom move = 1 1.89313e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9885 | 9.9885 | 9.9885 | 0.0 | 92.64 Neigh | 0.087052 | 0.087052 | 0.087052 | 0.0 | 0.81 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 1.21 Output | 0.016521 | 0.016521 | 0.016521 | 0.0 | 0.15 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.5582 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1287578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287578 -198.2071 -198.2071 1.9143262 37.268314 -47.798836 16.273501 -198.2071 0 1287600 -198.2072 -198.2072 1.9320571 2.5911262 3.5528941 -0.34784888 -198.2072 0 1287700 -198.20721 -198.20721 0.59455374 0.66221136 0.4826313 0.63881857 -198.20721 0 1287800 -198.20721 -198.20721 -0.20585757 -0.15889061 -0.2571973 -0.20148479 -198.20721 0 1287900 -198.20721 -198.20721 0.031823835 -0.079446906 0.058521265 0.11639715 -198.20721 0 1288000 -198.20721 -198.20721 0.020828979 0.01260776 0.01206019 0.037818986 -198.20721 0 1288019 -198.20721 -198.20721 -0.0045059367 -0.0040919198 -0.010335894 0.00091000322 -198.20721 0 Loop time of 7.41599 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207095101 -198.20720993 -198.20720993 Force two-norm initial, final = 0.202824 3.59329e-05 Force max component initial, final = 0.153364 3.31701e-05 Final line search alpha, max atom move = 1 3.31701e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9271 | 6.9271 | 6.9271 | 0.0 | 93.41 Neigh | 0.14301 | 0.14301 | 0.14301 | 0.0 | 1.93 Comm | 0.077132 | 0.077132 | 0.077132 | 0.0 | 1.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.01 Other | | 0.2678 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 1288019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288019 -198.17346 -198.17346 26.970037 21.049677 -35.967593 95.828027 -198.17346 0 1288100 -198.17413 -198.17413 -2.2531312 -1.6570462 -1.2645737 -3.8377736 -198.17413 0 1288200 -198.17416 -198.17416 -1.0012537 -0.86605915 -0.80750753 -1.3301945 -198.17416 0 1288300 -198.17416 -198.17416 0.25945284 0.26408508 0.23405762 0.28021581 -198.17416 0 1288400 -198.17416 -198.17416 0.054382251 0.060838213 0.093871647 0.0084368944 -198.17416 0 1288500 -198.17416 -198.17416 0.010583262 -0.015961405 0.015093678 0.032617513 -198.17416 0 1288600 -198.17416 -198.17416 0.0013844226 0.0015332295 0.0027874057 -0.00016736742 -198.17416 0 1288700 -198.17416 -198.17416 0.00068367527 0.0011979244 0.00076804876 8.5052606e-05 -198.17416 0 1288727 -198.17416 -198.17416 -0.002944487 -0.00505403 -0.00094457455 -0.0028348565 -198.17416 0 Loop time of 12.5937 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 = -198.173463082 -198.174164343 -198.174164343 Force two-norm initial, final = 0.339544 1.91444e-05 Force max component initial, final = 0.30747 1.62181e-05 Final line search alpha, max atom move = 1 1.62181e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 85.92 Neigh | 0.82182 | 0.82182 | 0.82182 | 0.0 | 6.53 Comm | 0.27629 | 0.27629 | 0.27629 | 0.0 | 2.19 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.6733 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 Neighbor list builds = 200 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288727 -198.12474 -198.12474 18.669782 -11.748032 -41.407 109.16438 -198.12474 0 1288800 -198.12586 -198.12586 0.97815514 1.3330353 1.5635564 0.037873737 -198.12586 0 1288900 -198.12592 -198.12592 -0.4686286 -0.44236159 -0.47625146 -0.48727275 -198.12592 0 1289000 -198.12592 -198.12592 1.0016211 1.0038992 1.0643659 0.93659821 -198.12592 0 1289100 -198.12592 -198.12592 -0.0014754639 0.0018403483 -0.00073660715 -0.0055301329 -198.12592 0 1289200 -198.12592 -198.12592 -0.0069096348 0.029829039 -0.017751545 -0.032806398 -198.12592 0 1289300 -198.12592 -198.12592 -0.015600137 -0.0099857438 -0.017031253 -0.019783413 -198.12592 0 1289377 -198.12592 -198.12592 0.00037642722 -0.00017894848 -0.00061349131 0.0019217214 -198.12592 0 Loop time of 11.3999 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124744938 -198.125918905 -198.125918905 Force two-norm initial, final = 0.383923 8.05952e-06 Force max component initial, final = 0.350319 6.16576e-06 Final line search alpha, max atom move = 1 6.16576e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7141 | 9.7141 | 9.7141 | 0.0 | 85.21 Neigh | 0.76709 | 0.76709 | 0.76709 | 0.0 | 6.73 Comm | 0.22174 | 0.22174 | 0.22174 | 0.0 | 1.95 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.6954 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 162 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289377 -198.06389 -198.06389 24.144339 -24.465113 -28.338466 125.2366 -198.06389 0 1289400 -198.06542 -198.06542 3.9513693 -6.5812462 9.7873605 8.6479935 -198.06542 0 1289500 -198.06558 -198.06558 -2.6580635 -2.6790724 -5.6006533 0.305535 -198.06558 0 1289600 -198.0656 -198.0656 0.33687473 -0.025012533 0.44945462 0.58618211 -198.0656 0 1289700 -198.06561 -198.06561 -0.84568042 -1.1141591 0.23389718 -1.6567793 -198.06561 0 1289800 -198.06561 -198.06561 -0.036724008 -0.037295292 -0.036343394 -0.036533336 -198.06561 0 1289900 -198.06561 -198.06561 -0.046467105 -0.036231034 -0.052346719 -0.050823562 -198.06561 0 1290000 -198.06561 -198.06561 -0.0021713593 -0.00066009775 -0.0015515268 -0.0043024533 -198.06561 0 1290100 -198.06561 -198.06561 -0.0024684793 -0.0053718933 0.00095618355 -0.0029897283 -198.06561 0 1290175 -198.06561 -198.06561 -0.00019020695 0.00070279805 -0.0017948663 0.0005214474 -198.06561 0 Loop time of 13.883 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.063892734 -198.065609524 -198.065609524 Force two-norm initial, final = 0.430241 6.45189e-06 Force max component initial, final = 0.401966 5.76212e-06 Final line search alpha, max atom move = 1 5.76212e-06 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.962 | 11.962 | 11.962 | 0.0 | 86.17 Neigh | 0.88889 | 0.88889 | 0.88889 | 0.0 | 6.40 Comm | 0.32375 | 0.32375 | 0.32375 | 0.0 | 2.33 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.01 Other | | 0.7061 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290175 -197.99462 -197.99462 40.185459 -36.356026 -13.138854 170.05126 -197.99462 0 1290200 -197.99684 -197.99684 15.685992 2.4942724 43.151345 1.4123593 -197.99684 0 1290300 -197.99707 -197.99707 0.29719402 2.8428883 -0.27240946 -1.6788968 -197.99707 0 1290400 -197.99708 -197.99708 0.68686482 -7.6415182e-05 0.80212148 1.2585494 -197.99708 0 1290500 -197.99708 -197.99708 -0.09457988 -0.41294288 -0.15059291 0.27979614 -197.99708 0 1290600 -197.99708 -197.99708 -0.066148358 -0.14372268 -0.23678677 0.18206437 -197.99708 0 1290700 -197.99708 -197.99708 -0.0020217522 0.0013771315 -0.00095135733 -0.0064910307 -197.99708 0 1290800 -197.99708 -197.99708 -0.00056376668 -3.4177649e-05 -0.0040390461 0.0023819237 -197.99708 0 1290900 -197.99708 -197.99708 -0.00031579544 -0.0061875265 0.0012793946 0.0039607456 -197.99708 0 1291000 -197.99708 -197.99708 -7.9011341e-06 5.9603895e-05 7.5820658e-05 -0.00015912795 -197.99708 0 1291100 -197.99708 -197.99708 -2.2071025e-06 1.7880559e-06 -1.658197e-05 8.1726068e-06 -197.99708 0 1291200 -197.99708 -197.99708 -3.6939703e-07 -3.3309677e-07 -6.6908173e-07 -1.0601259e-07 -197.99708 0 1291300 -197.99708 -197.99708 3.9601646e-09 5.3950269e-09 2.4173021e-09 4.0681648e-09 -197.99708 0 1291362 -197.99708 -197.99708 -6.697936e-10 -1.8440288e-09 2.4904174e-10 -4.1439376e-10 -197.99708 0 Loop time of 20.3367 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.99461913 -197.997083142 -197.997083142 Force two-norm initial, final = 0.570874 7.04898e-12 Force max component initial, final = 0.545893 5.92239e-12 Final line search alpha, max atom move = 1 5.92239e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 88.49 Neigh | 0.87332 | 0.87332 | 0.87332 | 0.0 | 4.29 Comm | 0.33056 | 0.33056 | 0.33056 | 0.0 | 1.63 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.21 Other | | 1.094 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291362 -197.92156 -197.92156 36.35521 -51.884158 -15.929345 176.87913 -197.92156 0 1291400 -197.92405 -197.92405 -19.370461 -9.9464853 -22.220574 -25.944323 -197.92405 0 1291500 -197.92419 -197.92419 -3.012158 -3.7412587 -4.8344619 -0.46075351 -197.92419 0 1291600 -197.92422 -197.92422 -1.539865 -0.31403017 -0.6386153 -3.6669495 -197.92422 0 1291700 -197.92423 -197.92423 0.24611498 0.062814161 0.06036326 0.61516752 -197.92423 0 1291800 -197.92423 -197.92423 -0.063621308 -0.068229997 -0.068667617 -0.053966309 -197.92423 0 1291900 -197.92423 -197.92423 -0.075719949 -0.044261634 -0.021959449 -0.16093876 -197.92423 0 1292000 -197.92423 -197.92423 -4.1205915e-05 0.0049571091 0.041084504 -0.046165231 -197.92423 0 1292100 -197.92423 -197.92423 0.011761393 0.0066605112 0.014884073 0.013739596 -197.92423 0 1292200 -197.92423 -197.92423 0.00020651102 0.0046411024 -0.005827787 0.0018062177 -197.92423 0 1292300 -197.92423 -197.92423 0.00056843988 0.0021675691 -0.00013672175 -0.00032552768 -197.92423 0 1292400 -197.92423 -197.92423 4.7771838e-05 0.00029355808 -0.00012947585 -2.0766719e-05 -197.92423 0 1292500 -197.92423 -197.92423 -3.2998969e-08 -1.1559997e-07 4.8355972e-08 -3.1752913e-08 -197.92423 0 1292600 -197.92423 -197.92423 4.9983883e-09 4.6651595e-09 1.0936342e-08 -6.063368e-10 -197.92423 0 1292645 -197.92423 -197.92423 -3.8534178e-11 4.6917578e-10 -2.7784286e-10 -3.0693546e-10 -197.92423 0 Loop time of 23.3305 on 1 procs for 1283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.921561441 -197.92423215 -197.92423215 Force two-norm initial, final = 0.605784 2.99783e-12 Force max component initial, final = 0.567961 1.50726e-12 Final line search alpha, max atom move = 1 1.50726e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.509 | 19.509 | 19.509 | 0.0 | 83.62 Neigh | 2.1916 | 2.1916 | 2.1916 | 0.0 | 9.39 Comm | 0.6509 | 0.6509 | 0.6509 | 0.0 | 2.79 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0025933 | 0.0025933 | 0.0025933 | 0.0 | 0.01 Other | | 0.9761 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 441 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292645 -197.84802 -197.84802 40.040493 -58.199293 -9.9437062 188.26448 -197.84802 0 1292700 -197.85082 -197.85082 -2.5467909 -7.2241095 1.9090027 -2.3252658 -197.85082 0 1292800 -197.85099 -197.85099 -2.5692697 -3.1709639 -3.2668508 -1.2699945 -197.85099 0 1292900 -197.85101 -197.85101 -2.9672429 -4.489213 -2.2455519 -2.1669638 -197.85101 0 1293000 -197.85102 -197.85102 0.011122266 0.011479178 0.00088053705 0.021007082 -197.85102 0 1293100 -197.85102 -197.85102 0.0023424208 0.027127421 -0.012535665 -0.0075644936 -197.85102 0 1293200 -197.85102 -197.85102 0.0019218921 -0.0062170459 0.015836407 -0.0038536847 -197.85102 0 1293261 -197.85102 -197.85102 -0.0026662897 0.00017721406 -0.0029042104 -0.0052718726 -197.85102 0 Loop time of 11.3186 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.848016737 -197.851017486 -197.851017486 Force two-norm initial, final = 0.644921 1.95256e-05 Force max component initial, final = 0.604671 1.69294e-05 Final line search alpha, max atom move = 1 1.69294e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3984 | 9.3984 | 9.3984 | 0.0 | 83.04 Neigh | 1.1689 | 1.1689 | 1.1689 | 0.0 | 10.33 Comm | 0.24192 | 0.24192 | 0.24192 | 0.0 | 2.14 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.01 Other | | 0.5079 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 246 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293261 -197.87239 -197.87239 -15.406361 -8.105083 20.904627 -59.018626 -197.87239 0 1293300 -197.87265 -197.87265 1.6706051 7.3008325 6.866435 -9.1554522 -197.87265 0 1293400 -197.8727 -197.8727 2.5700553 2.639764 2.7605803 2.3098216 -197.8727 0 1293500 -197.87271 -197.87271 0.019030892 -0.20947555 1.1448371 -0.87826891 -197.87271 0 1293600 -197.87271 -197.87271 -0.27114514 -0.40962464 -0.24580836 -0.15800241 -197.87271 0 1293700 -197.87271 -197.87271 0.033113622 0.074867042 -0.021463495 0.045937319 -197.87271 0 1293800 -197.87271 -197.87271 -0.0091436318 -0.012815836 0.017228664 -0.031843723 -197.87271 0 1293900 -197.87271 -197.87271 -0.0025571382 -0.0060737475 0.0044792937 -0.0060769608 -197.87271 0 1294000 -197.87271 -197.87271 -1.4116845e-05 -0.0002748826 -0.00044122946 0.00067376152 -197.87271 0 1294100 -197.87271 -197.87271 -1.068483e-05 -1.1050928e-05 -8.5545969e-06 -1.2448966e-05 -197.87271 0 1294200 -197.87271 -197.87271 -6.3325512e-09 -3.3732066e-08 6.0956998e-08 -4.6222586e-08 -197.87271 0 1294300 -197.87271 -197.87271 -1.946503e-10 3.8878141e-10 -1.8109307e-09 8.3819844e-10 -197.87271 0 1294397 -197.87271 -197.87271 -3.7698577e-09 -3.6938602e-09 -9.1523279e-10 -6.70048e-09 -197.87271 0 Loop time of 19.7493 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.872390621 -197.872714973 -197.872714973 Force two-norm initial, final = 0.20597 2.53421e-11 Force max component initial, final = 0.189624 2.15292e-11 Final line search alpha, max atom move = 1 2.15292e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 85.48 Neigh | 1.2746 | 1.2746 | 1.2746 | 0.0 | 6.45 Comm | 0.47646 | 0.47646 | 0.47646 | 0.0 | 2.41 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0022352 | 0.0022352 | 0.0022352 | 0.0 | 0.01 Other | | 1.113 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23392 ave 23392 max 23392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23392 Ave neighs/atom = 201.655 Neighbor list builds = 264 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294397 -197.8021 -197.8021 43.803218 -55.906953 -1.7091932 189.0258 -197.8021 0 1294400 -197.80251 -197.80251 18.171623 49.521985 -104.3942 109.38708 -197.80251 0 1294500 -197.80465 -197.80465 -4.1092884 -1.2847118 -6.7084601 -4.3346931 -197.80465 0 1294600 -197.80467 -197.80467 0.67088188 0.4465204 2.5366726 -0.9705474 -197.80467 0 1294700 -197.80467 -197.80467 0.17883819 0.33901197 0.11614742 0.081355177 -197.80467 0 1294800 -197.80467 -197.80467 0.03209024 -0.075055039 0.089501855 0.081823904 -197.80467 0 1294900 -197.80467 -197.80467 0.028523839 -0.032940923 0.13526985 -0.01675741 -197.80467 0 1295000 -197.80467 -197.80467 0.0455505 0.0096871272 0.1093609 0.017603472 -197.80467 0 1295100 -197.80467 -197.80467 0.016727728 -0.0024350551 0.03586996 0.016748279 -197.80467 0 1295200 -197.80467 -197.80467 0.00016707586 0.00027562025 6.1976931e-05 0.00016363041 -197.80467 0 1295298 -197.80467 -197.80467 2.0106225e-07 1.4086221e-07 3.3883822e-07 1.2348632e-07 -197.80467 0 Loop time of 15.507 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.802104913 -197.804673922 -197.804673922 Force two-norm initial, final = 0.643328 6.21199e-09 Force max component initial, final = 0.607242 1.40697e-09 Final line search alpha, max atom move = 1 1.40697e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.613 | 13.613 | 13.613 | 0.0 | 87.79 Neigh | 0.73433 | 0.73433 | 0.73433 | 0.0 | 4.74 Comm | 0.33169 | 0.33169 | 0.33169 | 0.0 | 2.14 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.28 Other | | 0.7845 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 151 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295298 -197.74013 -197.74013 35.232261 -68.126518 -2.4240389 176.24734 -197.74013 0 1295300 -197.74034 -197.74034 12.799799 19.604352 19.461705 -0.66666069 -197.74034 0 1295400 -197.74228 -197.74228 -1.2080497 -0.065223604 1.1654826 -4.724408 -197.74228 0 1295500 -197.74232 -197.74232 0.006795206 1.6417125 1.1501348 -2.7714617 -197.74232 0 1295600 -197.74232 -197.74232 -1.059243 -0.59976846 -0.25393234 -2.324028 -197.74232 0 1295700 -197.74233 -197.74233 -0.29527881 -0.30260013 -0.55538568 -0.027850634 -197.74233 0 1295800 -197.74233 -197.74233 -0.028844628 -0.078538285 -0.040603054 0.032607455 -197.74233 0 1295900 -197.74233 -197.74233 -0.0030995998 -0.0052352914 -0.0038567368 -0.00020677137 -197.74233 0 1295990 -197.74233 -197.74233 -0.00088099934 -0.00079355036 -0.0018123928 -3.7054848e-05 -197.74233 0 Loop time of 12.247 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.740129911 -197.742327443 -197.742327443 Force two-norm initial, final = 0.61594 7.71556e-06 Force max component initial, final = 0.566364 5.82512e-06 Final line search alpha, max atom move = 1 5.82512e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 85.07 Neigh | 0.92945 | 0.92945 | 0.92945 | 0.0 | 7.59 Comm | 0.19752 | 0.19752 | 0.19752 | 0.0 | 1.61 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.042309 | 0.042309 | 0.042309 | 0.0 | 0.35 Other | | 0.6588 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 183 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295990 -197.68637 -197.68637 19.383647 -71.984166 0.17909484 129.95601 -197.68637 0 1296000 -197.68748 -197.68748 -5.5723132 -4.9854499 0.60745357 -12.338943 -197.68748 0 1296100 -197.68776 -197.68776 0.72001463 -0.80924129 -0.79608333 3.7653685 -197.68776 0 1296200 -197.68777 -197.68777 0.7745551 2.4004308 1.8897811 -1.9665466 -197.68777 0 1296300 -197.68778 -197.68778 0.14998286 0.17863311 0.16302679 0.10828868 -197.68778 0 1296400 -197.68778 -197.68778 -0.011625204 -0.012430549 -0.011787747 -0.010657317 -197.68778 0 1296490 -197.68778 -197.68778 0.00062137913 0.0011481595 -6.5443191e-05 0.00078142105 -197.68778 0 Loop time of 8.74183 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.686369923 -197.687777649 -197.687777649 Force two-norm initial, final = 0.485491 9.11428e-06 Force max component initial, final = 0.417716 3.69201e-06 Final line search alpha, max atom move = 1 3.69201e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5415 | 7.5415 | 7.5415 | 0.0 | 86.27 Neigh | 0.55457 | 0.55457 | 0.55457 | 0.0 | 6.34 Comm | 0.2076 | 0.2076 | 0.2076 | 0.0 | 2.37 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.01 Other | | 0.4368 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1296490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296490 -197.64152 -197.64152 18.155217 -57.899025 4.1872806 108.1774 -197.64152 0 1296500 -197.64229 -197.64229 -0.65985488 3.8012569 0.053352748 -5.8341743 -197.64229 0 1296600 -197.64247 -197.64247 3.2322326 0.4120722 0.90305042 8.3815752 -197.64247 0 1296700 -197.64249 -197.64249 -0.32564811 -0.73463299 -0.66685905 0.42454771 -197.64249 0 1296800 -197.6425 -197.6425 0.25360148 0.25906388 0.27844766 0.22329291 -197.6425 0 1296900 -197.6425 -197.6425 0.00041095274 0.0027537926 -0.0004687115 -0.0010522229 -197.6425 0 1297000 -197.6425 -197.6425 0.00028897587 -3.1059594e-05 0.00035596688 0.00054202033 -197.6425 0 1297100 -197.6425 -197.6425 1.4184952e-06 -1.3863753e-05 -2.7023389e-06 2.0821578e-05 -197.6425 0 1297200 -197.6425 -197.6425 2.474343e-07 7.5554112e-08 1.2809309e-07 5.3865568e-07 -197.6425 0 1297300 -197.6425 -197.6425 -1.1547311e-08 -1.5221928e-08 -1.0531518e-08 -8.8884881e-09 -197.6425 0 1297400 -197.6425 -197.6425 -4.800075e-09 -2.7989895e-09 -9.8907577e-09 -1.710478e-09 -197.6425 0 1297420 -197.6425 -197.6425 -5.9697616e-11 -1.8427787e-10 -3.2716917e-11 3.790194e-11 -197.6425 0 Loop time of 16.3045 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.641517443 -197.642495989 -197.642495989 Force two-norm initial, final = 0.401403 1.76836e-12 Force max component initial, final = 0.347768 5.92617e-13 Final line search alpha, max atom move = 1 5.92617e-13 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 85.12 Neigh | 1.024 | 1.024 | 1.024 | 0.0 | 6.28 Comm | 0.34965 | 0.34965 | 0.34965 | 0.0 | 2.14 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0021482 | 0.0021482 | 0.0021482 | 0.0 | 0.01 Other | | 1.049 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 208 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297420 -197.60744 -197.60744 10.061813 -41.868817 -8.2691715 80.323427 -197.60744 0 1297500 -197.608 -197.608 -0.069508443 -0.11303608 0.44141949 -0.53690874 -197.608 0 1297600 -197.60801 -197.60801 0.095229439 -0.12312721 0.069431079 0.33938444 -197.60801 0 1297700 -197.60801 -197.60801 -0.15095357 -0.075422422 0.11580271 -0.49324101 -197.60801 0 1297800 -197.60801 -197.60801 -0.054579377 0.0388084 -0.22332686 0.020780325 -197.60801 0 1297900 -197.60801 -197.60801 -0.0081499032 -0.046825328 0.079284977 -0.056909359 -197.60801 0 1298000 -197.60801 -197.60801 0.0046687018 -0.030212656 0.017374135 0.026844627 -197.60801 0 1298100 -197.60801 -197.60801 0.0022106678 0.0037310063 0.0050241417 -0.0021231445 -197.60801 0 1298200 -197.60801 -197.60801 0.00056727482 0.0004052084 0.00030095062 0.00099566544 -197.60801 0 1298300 -197.60801 -197.60801 8.9288782e-08 1.4817776e-06 9.3450837e-07 -2.1484196e-06 -197.60801 0 1298400 -197.60801 -197.60801 5.9095668e-09 -1.3083414e-10 9.8151606e-08 -8.0292072e-08 -197.60801 0 1298488 -197.60801 -197.60801 -5.1286771e-10 -8.2809755e-10 -6.2131725e-10 -8.9188317e-11 -197.60801 0 Loop time of 17.8754 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.607435997 -197.608012583 -197.608012583 Force two-norm initial, final = 0.297574 7.6529e-12 Force max component initial, final = 0.258261 2.66313e-12 Final line search alpha, max atom move = 1 2.66313e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.244 | 16.244 | 16.244 | 0.0 | 90.87 Neigh | 0.29233 | 0.29233 | 0.29233 | 0.0 | 1.64 Comm | 0.33505 | 0.33505 | 0.33505 | 0.0 | 1.87 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.01 Other | | 1.001 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1298488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298488 -197.58519 -197.58519 7.3740273 -36.557811 2.2799324 56.399961 -197.58519 0 1298500 -197.58539 -197.58539 -2.5294675 0.54272533 -12.935692 4.8045645 -197.58539 0 1298600 -197.58543 -197.58543 2.3026014 2.9965367 2.2718663 1.6394013 -197.58543 0 1298700 -197.58544 -197.58544 -0.071185276 -0.094553849 -0.15264692 0.033644942 -197.58544 0 1298800 -197.58544 -197.58544 -0.040837296 -0.041471911 -0.039135625 -0.041904353 -197.58544 0 1298900 -197.58544 -197.58544 -0.043016036 -0.050569968 -0.055625586 -0.022852554 -197.58544 0 1299000 -197.58544 -197.58544 -0.0020514712 -0.00085210282 -0.0035635025 -0.0017388081 -197.58544 0 1299100 -197.58544 -197.58544 -0.00015223135 -0.00013507331 -0.00021516634 -0.0001064544 -197.58544 0 1299107 -197.58544 -197.58544 1.0292681e-05 -2.8138177e-05 -4.2541452e-05 0.00010155767 -197.58544 0 Loop time of 10.4183 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.585187622 -197.585441187 -197.585441187 Force two-norm initial, final = 0.219341 3.79962e-07 Force max component initial, final = 0.181364 3.26554e-07 Final line search alpha, max atom move = 1 3.26554e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4449 | 9.4449 | 9.4449 | 0.0 | 90.66 Neigh | 0.22881 | 0.22881 | 0.22881 | 0.0 | 2.20 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 1.86 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.5491 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1299107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299107 -197.5751 -197.5751 13.602438 -11.496237 11.251478 41.052073 -197.5751 0 1299200 -197.5752 -197.5752 -0.65142032 -0.47618533 -0.9078479 -0.57022773 -197.5752 0 1299300 -197.5752 -197.5752 -0.0044542003 -0.060982956 -0.022848302 0.070468657 -197.5752 0 1299400 -197.5752 -197.5752 -0.013307885 -0.024632426 0.095961956 -0.11125319 -197.5752 0 1299500 -197.5752 -197.5752 -0.0031856056 -0.0011690742 -0.0045519884 -0.0038357541 -197.5752 0 1299545 -197.5752 -197.5752 0.00025739149 -0.0020354809 0.0031007866 -0.0002931313 -197.5752 0 Loop time of 7.46989 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 = -197.575104859 -197.57520192 -197.57520192 Force two-norm initial, final = 0.143128 1.52659e-05 Force max component initial, final = 0.132019 9.97224e-06 Final line search alpha, max atom move = 1 9.97224e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6435 | 6.6435 | 6.6435 | 0.0 | 88.94 Neigh | 0.28229 | 0.28229 | 0.28229 | 0.0 | 3.78 Comm | 0.24214 | 0.24214 | 0.24214 | 0.0 | 3.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.041651 | 0.041651 | 0.041651 | 0.0 | 0.56 Other | | 0.2602 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1299545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299545 -197.57761 -197.57761 10.588873 8.4306701 6.3992087 16.936739 -197.57761 0 1299600 -197.57762 -197.57762 0.011973501 1.3252718 1.3064495 -2.5958008 -197.57762 0 1299700 -197.57762 -197.57762 0.21226801 0.30579997 0.11146919 0.21953487 -197.57762 0 1299800 -197.57762 -197.57762 -0.11498747 -0.15995938 -0.089305523 -0.0956975 -197.57762 0 1299900 -197.57762 -197.57762 0.030755668 0.030272019 0.032963548 0.029031435 -197.57762 0 1299949 -197.57762 -197.57762 0.0057728645 0.0058540889 0.0059844202 0.0054800843 -197.57762 0 Loop time of 6.74919 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 = -197.577612475 -197.577624192 -197.577624192 Force two-norm initial, final = 0.064414 4.54663e-05 Force max component initial, final = 0.0544719 1.92482e-05 Final line search alpha, max atom move = 1 1.92482e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.18 | 6.18 | 6.18 | 0.0 | 91.57 Neigh | 0.05544 | 0.05544 | 0.05544 | 0.0 | 0.82 Comm | 0.19701 | 0.19701 | 0.19701 | 0.0 | 2.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.01 Other | | 0.3157 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 1299949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299949 -197.5925 -197.5925 10.710889 31.330753 6.0107231 -5.2088088 -197.5925 0 1300000 -197.59258 -197.59258 0.3982387 1.6842987 -0.64735233 0.15776971 -197.59258 0 1300100 -197.59259 -197.59259 0.48472731 -0.076154599 0.65846587 0.87187064 -197.59259 0 1300200 -197.59259 -197.59259 -0.056048556 -0.034529086 -0.031109018 -0.10250756 -197.59259 0 1300300 -197.59259 -197.59259 0.013964478 0.0081125499 0.01559399 0.018186894 -197.59259 0 1300400 -197.59259 -197.59259 -0.027020575 -0.029643585 -0.030826311 -0.020591829 -197.59259 0 1300500 -197.59259 -197.59259 -4.9560799e-06 3.8211136e-06 -7.7361194e-06 -1.0953234e-05 -197.59259 0 1300600 -197.59259 -197.59259 -2.0047968e-06 5.7314977e-06 -8.1143788e-06 -3.6315092e-06 -197.59259 0 1300700 -197.59259 -197.59259 4.0831878e-08 2.5112979e-07 -9.0589994e-07 7.7726578e-07 -197.59259 0 1300798 -197.59259 -197.59259 -6.6627476e-10 1.5085916e-10 1.7127671e-09 -3.8624505e-09 -197.59259 0 Loop time of 13.9748 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.592503342 -197.592594911 -197.592594911 Force two-norm initial, final = 0.105971 2.36142e-11 Force max component initial, final = 0.100773 1.24241e-11 Final line search alpha, max atom move = 1 1.24241e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.735 | 12.735 | 12.735 | 0.0 | 91.13 Neigh | 0.17339 | 0.17339 | 0.17339 | 0.0 | 1.24 Comm | 0.29681 | 0.29681 | 0.29681 | 0.0 | 2.12 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.02225 | 0.02225 | 0.02225 | 0.0 | 0.16 Other | | 0.7471 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 1300798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300798 -197.61915 -197.61915 -12.810488 26.271492 -0.10677282 -64.596183 -197.61915 0 1300800 -197.61918 -197.61918 -6.4554827 -9.1654901 -8.4735299 -1.7274281 -197.61918 0 1300900 -197.61948 -197.61948 -0.16759897 -0.25567062 -0.027414636 -0.21971166 -197.61948 0 1301000 -197.61948 -197.61948 -0.0024700597 0.0074164455 0.06957722 -0.084403845 -197.61948 0 1301100 -197.61948 -197.61948 -0.19252688 -0.24741032 -0.19322671 -0.13694361 -197.61948 0 1301200 -197.61948 -197.61948 0.00025224082 0.046892433 -0.0082725723 -0.037863138 -197.61948 0 1301289 -197.61948 -197.61948 5.1185798e-05 0.0017504677 -0.0011370515 -0.00045985885 -197.61948 0 Loop time of 8.38021 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 = -197.6191538 -197.61948173 -197.61948173 Force two-norm initial, final = 0.227969 7.17866e-06 Force max component initial, final = 0.207779 5.62949e-06 Final line search alpha, max atom move = 1 5.62949e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4749 | 7.4749 | 7.4749 | 0.0 | 89.20 Neigh | 0.31371 | 0.31371 | 0.31371 | 0.0 | 3.74 Comm | 0.23653 | 0.23653 | 0.23653 | 0.0 | 2.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.26 Other | | 0.3334 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1301289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301289 -197.65598 -197.65598 -17.018154 38.969105 0.55675216 -90.580318 -197.65598 0 1301300 -197.65651 -197.65651 2.8809365 3.1762634 10.762857 -5.2963105 -197.65651 0 1301400 -197.65662 -197.65662 -0.87632462 3.7985192 -2.6611643 -3.7663287 -197.65662 0 1301500 -197.65664 -197.65664 1.0277321 -0.3638598 1.2097441 2.2373119 -197.65664 0 1301600 -197.65664 -197.65664 -0.28413142 -0.12852372 -0.37898259 -0.34488795 -197.65664 0 1301700 -197.65664 -197.65664 -0.084030381 -0.10296044 -0.30215229 0.15302158 -197.65664 0 1301763 -197.65664 -197.65664 0.0032774916 -0.016844098 0.0023689548 0.024307618 -197.65664 0 Loop time of 8.65715 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655977628 -197.656638791 -197.656638791 Force two-norm initial, final = 0.322364 0.000100012 Force max component initial, final = 0.29133 7.81858e-05 Final line search alpha, max atom move = 1 7.81858e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2365 | 7.2365 | 7.2365 | 0.0 | 83.59 Neigh | 0.7952 | 0.7952 | 0.7952 | 0.0 | 9.19 Comm | 0.19438 | 0.19438 | 0.19438 | 0.0 | 2.25 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.4296 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301763 -197.70213 -197.70213 -23.779696 46.92998 -3.8095464 -114.45952 -197.70213 0 1301800 -197.70311 -197.70311 -1.1532704 -9.0305459 -2.783489 8.3542236 -197.70311 0 1301900 -197.70321 -197.70321 4.8425297 3.5316183 4.3662862 6.6296847 -197.70321 0 1302000 -197.70324 -197.70324 -1.8904591 -1.3604178 -1.2617884 -3.049171 -197.70324 0 1302100 -197.70325 -197.70325 -0.19573947 -0.89779244 -1.1979645 1.5085385 -197.70325 0 1302200 -197.70325 -197.70325 1.0243136 0.91933781 1.2172524 0.93635049 -197.70325 0 1302300 -197.70325 -197.70325 -0.10271525 -0.091091927 -0.054342115 -0.16271171 -197.70325 0 1302400 -197.70325 -197.70325 -0.037213525 0.043966419 -0.040833441 -0.11477355 -197.70325 0 1302500 -197.70325 -197.70325 -0.071329023 -0.11434299 -0.016229164 -0.083414919 -197.70325 0 1302600 -197.70325 -197.70325 0.0048278937 -0.011065987 -0.0019248004 0.027474469 -197.70325 0 1302700 -197.70325 -197.70325 0.00031138849 0.00024712233 3.415263e-05 0.0006528905 -197.70325 0 1302800 -197.70325 -197.70325 0.00012687473 0.00055267748 0.0002425155 -0.0004145688 -197.70325 0 1302900 -197.70325 -197.70325 1.0236158e-08 1.2109153e-08 1.8040277e-08 5.5904284e-10 -197.70325 0 1303000 -197.70325 -197.70325 1.7120944e-08 2.9813365e-08 2.120573e-08 3.4373706e-10 -197.70325 0 1303100 -197.70325 -197.70325 8.2935617e-10 4.4534216e-10 -5.8229769e-10 2.6250241e-09 -197.70325 0 1303200 -197.70325 -197.70325 -3.2855157e-09 4.3592871e-09 -7.2054261e-09 -7.0104081e-09 -197.70325 0 1303295 -197.70325 -197.70325 -3.4451807e-11 -4.348939e-11 2.1131218e-10 -2.7117822e-10 -197.70325 0 Loop time of 27.2313 on 1 procs for 1532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.702129791 -197.703252559 -197.703252559 Force two-norm initial, final = 0.404776 1.55289e-12 Force max component initial, final = 0.36808 8.72137e-13 Final line search alpha, max atom move = 1 8.72137e-13 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.189 | 23.189 | 23.189 | 0.0 | 85.16 Neigh | 2.1915 | 2.1915 | 2.1915 | 0.0 | 8.05 Comm | 0.44499 | 0.44499 | 0.44499 | 0.0 | 1.63 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.0036087 | 0.0036087 | 0.0036087 | 0.0 | 0.01 Other | | 1.402 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 444 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303295 -197.757 -197.757 -27.311357 59.380262 -0.65920172 -140.65513 -197.757 0 1303300 -197.75797 -197.75797 -22.116879 23.909593 -64.937643 -25.322588 -197.75797 0 1303400 -197.75853 -197.75853 -0.26414496 -0.44923574 -1.4612916 1.1180925 -197.75853 0 1303500 -197.7586 -197.7586 1.176071 -0.54617129 2.7922176 1.2821667 -197.7586 0 1303600 -197.7586 -197.7586 0.095701403 0.30606054 0.14718288 -0.16613921 -197.7586 0 1303700 -197.7586 -197.7586 -0.019447596 -0.064555771 -0.052699034 0.058912016 -197.7586 0 1303800 -197.7586 -197.7586 0.019634529 0.037515462 0.097303904 -0.075915777 -197.7586 0 1303900 -197.7586 -197.7586 -0.0024891553 -0.024665042 0.0086706559 0.0085269198 -197.7586 0 1304000 -197.7586 -197.7586 -0.00092478344 -0.00076465892 -0.00088550993 -0.0011241815 -197.7586 0 1304100 -197.7586 -197.7586 -6.7086087e-05 0.00036989839 0.00017575555 -0.0007469122 -197.7586 0 1304200 -197.7586 -197.7586 -1.5295131e-07 -1.0328883e-07 -2.8129791e-07 -7.4267194e-08 -197.7586 0 1304300 -197.7586 -197.7586 4.8752865e-09 -4.4386905e-08 4.8916306e-08 1.0096458e-08 -197.7586 0 1304400 -197.7586 -197.7586 3.0875923e-09 -2.322729e-09 7.9366636e-09 3.6488422e-09 -197.7586 0 1304445 -197.7586 -197.7586 2.3076648e-09 2.1577631e-09 -3.5915698e-10 5.1243881e-09 -197.7586 0 Loop time of 19.7637 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.756996676 -197.758601096 -197.758601096 Force two-norm initial, final = 0.498433 2.02583e-11 Force max component initial, final = 0.452219 1.64777e-11 Final line search alpha, max atom move = 1 1.64777e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.367 | 17.367 | 17.367 | 0.0 | 87.87 Neigh | 0.95751 | 0.95751 | 0.95751 | 0.0 | 4.84 Comm | 0.34359 | 0.34359 | 0.34359 | 0.0 | 1.74 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0024934 | 0.0024934 | 0.0024934 | 0.0 | 0.01 Other | | 1.092 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 Neighbor list builds = 192 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304445 -197.81916 -197.81916 -39.272798 56.778385 1.6400922 -176.23687 -197.81916 0 1304500 -197.82135 -197.82135 -3.4189798 -10.120295 -3.7710377 3.6343937 -197.82135 0 1304600 -197.82145 -197.82145 -3.2903964 -2.6551301 -4.1200524 -3.0960067 -197.82145 0 1304700 -197.82147 -197.82147 1.983239 2.5554443 1.9778387 1.4164339 -197.82147 0 1304800 -197.82147 -197.82147 0.91454632 1.5407605 0.93343071 0.26944774 -197.82147 0 1304900 -197.82148 -197.82148 0.099723019 0.023263973 0.086270622 0.18963446 -197.82148 0 1305000 -197.82148 -197.82148 0.013261441 0.043346397 0.019017105 -0.022579179 -197.82148 0 1305100 -197.82148 -197.82148 -0.1485157 -0.18507925 -0.11097923 -0.14948861 -197.82148 0 1305200 -197.82148 -197.82148 0.0029336611 0.019981326 0.018287874 -0.029468217 -197.82148 0 1305223 -197.82148 -197.82148 -7.7806471e-05 0.00023515824 -0.00019813257 -0.00027044508 -197.82148 0 Loop time of 14.6776 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 = -197.819156182 -197.821476214 -197.821476214 Force two-norm initial, final = 0.603419 2.63741e-06 Force max component initial, final = 0.566474 8.69428e-07 Final line search alpha, max atom move = 1 8.69428e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 80.01 Neigh | 1.9577 | 1.9577 | 1.9577 | 0.0 | 13.34 Comm | 0.40209 | 0.40209 | 0.40209 | 0.0 | 2.74 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.15 Other | | 0.5512 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 368 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305223 -197.88683 -197.88683 -35.231289 57.542675 2.1706272 -165.40717 -197.88683 0 1305300 -197.88908 -197.88908 8.2082679 12.022248 6.9303889 5.6721668 -197.88908 0 1305400 -197.88919 -197.88919 4.0708173 5.9930951 3.3764537 2.8429031 -197.88919 0 1305500 -197.88923 -197.88923 -2.8523755 -3.5611696 -1.1788464 -3.8171105 -197.88923 0 1305600 -197.88925 -197.88925 0.15460815 0.14542648 0.21454239 0.10385558 -197.88925 0 1305700 -197.88925 -197.88925 -0.081717637 -0.34282507 -0.036844331 0.13451649 -197.88925 0 1305800 -197.88925 -197.88925 -0.10534475 0.1083408 -0.11760408 -0.30677098 -197.88925 0 1305900 -197.88925 -197.88925 -0.14851069 -0.17379018 -0.15288269 -0.11885919 -197.88925 0 1306000 -197.88925 -197.88925 0.030008275 -0.067126272 0.22050185 -0.063350751 -197.88925 0 1306100 -197.88925 -197.88925 0.042181496 -0.034311137 0.036655 0.12420062 -197.88925 0 1306200 -197.88925 -197.88925 -0.044495492 -0.086854154 0.015288455 -0.061920778 -197.88925 0 1306300 -197.88925 -197.88925 0.012050655 0.030338562 -0.0079387842 0.013752187 -197.88925 0 1306400 -197.88925 -197.88925 -2.5063725e-05 -0.00020696058 2.2806828e-05 0.00010896258 -197.88925 0 1306500 -197.88925 -197.88925 -0.0001311874 -0.00025076977 -5.287872e-06 -0.00013750457 -197.88925 0 1306600 -197.88925 -197.88925 8.8560609e-09 2.3189072e-07 -1.1302797e-07 -9.229457e-08 -197.88925 0 1306700 -197.88925 -197.88925 3.6219531e-09 -3.6898693e-08 3.9295553e-09 4.3834997e-08 -197.88925 0 1306800 -197.88925 -197.88925 3.7081645e-09 5.0064942e-09 2.3334085e-09 3.7845908e-09 -197.88925 0 1306840 -197.88925 -197.88925 2.1361281e-09 3.3170121e-09 -3.8413514e-09 6.9327237e-09 -197.88925 0 Loop time of 28.3456 on 1 procs for 1617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.886827843 -197.889252983 -197.889252983 Force two-norm initial, final = 0.572533 2.93367e-11 Force max component initial, final = 0.531498 2.22806e-11 Final line search alpha, max atom move = 1 2.22806e-11 Iterations, force evaluations = 1617 3234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.666 | 24.666 | 24.666 | 0.0 | 87.02 Neigh | 1.6654 | 1.6654 | 1.6654 | 0.0 | 5.88 Comm | 0.62145 | 0.62145 | 0.62145 | 0.0 | 2.19 Output | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.07 Modify | 0.0032413 | 0.0032413 | 0.0032413 | 0.0 | 0.01 Other | | 1.369 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23397 ave 23397 max 23397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23397 Ave neighs/atom = 201.698 Neighbor list builds = 368 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306840 -197.95664 -197.95664 -36.004917 49.650765 5.7029955 -163.36851 -197.95664 0 1306900 -197.95894 -197.95894 -1.2725765 0.13917761 -0.85083783 -3.1060694 -197.95894 0 1307000 -197.95907 -197.95907 -0.41057126 0.98088831 -0.40447927 -1.8081228 -197.95907 0 1307100 -197.95908 -197.95908 -0.55623546 -0.4143065 -0.61141327 -0.64298662 -197.95908 0 1307200 -197.95908 -197.95908 -0.067380455 -0.060078236 -0.023263362 -0.11879977 -197.95908 0 1307300 -197.95908 -197.95908 0.23152833 0.38427099 0.16990716 0.14040686 -197.95908 0 1307400 -197.95908 -197.95908 -0.026715319 0.043510454 0.027301619 -0.15095803 -197.95908 0 1307500 -197.95908 -197.95908 -0.077095883 -0.10054505 -0.1002776 -0.030464999 -197.95908 0 1307600 -197.95908 -197.95908 -2.6371045e-05 -0.015930235 -0.0072116688 0.02306279 -197.95908 0 1307700 -197.95908 -197.95908 0.032127564 0.034410855 0.052072898 0.0098989385 -197.95908 0 1307800 -197.95908 -197.95908 0.0012480757 -0.0011352433 0.00039804852 0.0044814217 -197.95908 0 1307900 -197.95908 -197.95908 5.0076931e-05 -0.00099606505 0.0010028643 0.0001434315 -197.95908 0 1307989 -197.95908 -197.95908 1.3415168e-07 1.2146172e-07 1.0437631e-07 1.7661703e-07 -197.95908 0 Loop time of 19.6779 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.956636881 -197.959078219 -197.959078219 Force two-norm initial, final = 0.559233 8.18794e-10 Force max component initial, final = 0.52478 5.67439e-10 Final line search alpha, max atom move = 1 5.67439e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.289 | 17.289 | 17.289 | 0.0 | 87.86 Neigh | 0.97107 | 0.97107 | 0.97107 | 0.0 | 4.93 Comm | 0.31689 | 0.31689 | 0.31689 | 0.0 | 1.61 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.12 Other | | 1.078 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 180 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307989 -198.02483 -198.02483 -32.098237 52.607612 13.914698 -162.81702 -198.02483 0 1308000 -198.02653 -198.02653 45.785992 49.6994 75.222871 12.435705 -198.02653 0 1308100 -198.02709 -198.02709 -2.1586367 2.9330349 -1.874599 -7.5343458 -198.02709 0 1308200 -198.02714 -198.02714 0.57693066 2.7055299 1.4477785 -2.4225164 -198.02714 0 1308300 -198.02715 -198.02715 -0.11575437 -0.066308671 -0.046276345 -0.23467809 -198.02715 0 1308400 -198.02715 -198.02715 -0.018525082 0.014721517 0.076485862 -0.14678262 -198.02715 0 1308500 -198.02715 -198.02715 0.022433427 0.12070867 0.12154289 -0.17495128 -198.02715 0 1308600 -198.02715 -198.02715 -0.0060714144 0.04891664 -0.025803434 -0.041327449 -198.02715 0 1308700 -198.02715 -198.02715 0.0020737927 0.0033540015 0.0094132376 -0.0065458611 -198.02715 0 1308800 -198.02715 -198.02715 0.001597678 0.0042872901 0.012856253 -0.012350509 -198.02715 0 1308868 -198.02715 -198.02715 0.00043515521 0.00028642683 0.00047720391 0.0005418349 -198.02715 0 Loop time of 15.7321 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 = -198.024830826 -198.027151682 -198.027151682 Force two-norm initial, final = 0.560858 2.59715e-06 Force max component initial, final = 0.522852 1.74039e-06 Final line search alpha, max atom move = 1 1.74039e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.401 | 13.401 | 13.401 | 0.0 | 85.18 Neigh | 1.1284 | 1.1284 | 1.1284 | 0.0 | 7.17 Comm | 0.44391 | 0.44391 | 0.44391 | 0.0 | 2.82 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 0.01 Other | | 0.757 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 252 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308868 -198.08717 -198.08717 -29.38297 44.772992 22.612867 -155.53477 -198.08717 0 1308900 -198.08897 -198.08897 34.512605 44.086181 41.666598 17.785036 -198.08897 0 1309000 -198.08919 -198.08919 0.031359331 -0.011466481 -0.41398757 0.51953204 -198.08919 0 1309100 -198.0892 -198.0892 -0.03894562 -0.07274009 0.13449755 -0.17859432 -198.0892 0 1309200 -198.0892 -198.0892 -0.061996716 0.15712115 0.080330804 -0.42344211 -198.0892 0 1309300 -198.0892 -198.0892 -0.17944538 -0.42006495 0.0051250237 -0.12339621 -198.0892 0 1309400 -198.0892 -198.0892 -0.011478295 -0.026930226 9.5914193e-05 -0.0076005747 -198.0892 0 1309500 -198.0892 -198.0892 -0.042827778 -0.074618886 -0.018685854 -0.035178595 -198.0892 0 1309600 -198.0892 -198.0892 -0.009152525 0.018519033 -0.027123462 -0.018853145 -198.0892 0 1309700 -198.0892 -198.0892 -0.00029697899 -0.00042211159 -0.00027421627 -0.00019460909 -198.0892 0 1309800 -198.0892 -198.0892 -6.7414588e-06 5.768611e-09 -1.3061911e-05 -7.168234e-06 -198.0892 0 1309900 -198.0892 -198.0892 1.6268831e-09 -1.2745345e-09 -3.8522739e-09 1.0007458e-08 -198.0892 0 1310000 -198.0892 -198.0892 -6.0370374e-10 -9.838627e-10 -1.520579e-09 6.9333045e-10 -198.0892 0 1310012 -198.0892 -198.0892 -1.0112509e-09 -8.6867769e-10 4.2333303e-09 -6.3984055e-09 -198.0892 0 Loop time of 19.5042 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087169082 -198.089197692 -198.089197692 Force two-norm initial, final = 0.533115 2.88064e-11 Force max component initial, final = 0.499351 2.05475e-11 Final line search alpha, max atom move = 1 2.05475e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.143 | 17.143 | 17.143 | 0.0 | 87.90 Neigh | 0.68618 | 0.68618 | 0.68618 | 0.0 | 3.52 Comm | 0.38846 | 0.38846 | 0.38846 | 0.0 | 1.99 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 0.01 Other | | 1.283 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 147 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310012 -198.13963 -198.13963 -16.002383 32.201552 30.334195 -110.5429 -198.13963 0 1310100 -198.14081 -198.14081 -1.6170925 -2.1249125 -3.6892412 0.9628762 -198.14081 0 1310200 -198.14086 -198.14086 -0.48001284 -1.8615128 1.8971728 -1.4756986 -198.14086 0 1310300 -198.14086 -198.14086 -0.06120905 0.18069684 -0.080424479 -0.28389951 -198.14086 0 1310400 -198.14086 -198.14086 -0.018946501 -0.07940904 -0.052157658 0.074727196 -198.14086 0 1310500 -198.14086 -198.14086 -0.093885293 -0.065889022 -0.0576887 -0.15807816 -198.14086 0 1310600 -198.14086 -198.14086 -0.003412846 0.057192902 -0.0056652042 -0.061766236 -198.14086 0 1310700 -198.14086 -198.14086 0.017084842 0.0097091092 0.047411427 -0.0058660099 -198.14086 0 1310800 -198.14086 -198.14086 -3.1122152e-05 8.2603918e-05 0.00017720482 -0.0003531752 -198.14086 0 1310900 -198.14086 -198.14086 -7.3268699e-05 -5.4273511e-05 -6.180911e-05 -0.00010372348 -198.14086 0 1310920 -198.14086 -198.14086 -5.0576238e-06 1.0760156e-05 -1.9313907e-05 -6.619121e-06 -198.14086 0 Loop time of 15.8376 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139632172 -198.140862586 -198.140862586 Force two-norm initial, final = 0.389932 7.42503e-08 Force max component initial, final = 0.35483 6.19846e-08 Final line search alpha, max atom move = 1 6.19846e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.558 | 13.558 | 13.558 | 0.0 | 85.61 Neigh | 0.93196 | 0.93196 | 0.93196 | 0.0 | 5.88 Comm | 0.44595 | 0.44595 | 0.44595 | 0.0 | 2.82 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.042604 | 0.042604 | 0.042604 | 0.0 | 0.27 Other | | 0.8585 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 200 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310920 -198.17807 -198.17807 -16.230134 7.1131606 34.199673 -90.003234 -198.17807 0 1311000 -198.17882 -198.17882 -7.5758237 -13.298254 -11.814788 2.3855709 -198.17882 0 1311100 -198.17886 -198.17886 0.010134857 -0.26319433 -0.035340319 0.32893921 -198.17886 0 1311200 -198.17886 -198.17886 0.2018651 0.16116467 0.30277245 0.14165817 -198.17886 0 1311300 -198.17886 -198.17886 0.0083641309 -0.051533481 0.11827655 -0.041650678 -198.17886 0 1311400 -198.17886 -198.17886 0.031685442 -0.013435347 0.022429254 0.086062419 -198.17886 0 1311500 -198.17886 -198.17886 -0.048237088 -0.046293505 -0.012367341 -0.086050419 -198.17886 0 1311600 -198.17886 -198.17886 0.022417642 0.0040400995 0.019870239 0.043342588 -198.17886 0 1311645 -198.17886 -198.17886 -0.0058832896 -0.007817995 -0.019394454 0.0095625802 -198.17886 0 Loop time of 12.6362 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178066433 -198.178860717 -198.178860717 Force two-norm initial, final = 0.315176 7.69668e-05 Force max component initial, final = 0.288868 6.2232e-05 Final line search alpha, max atom move = 1 6.2232e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 86.03 Neigh | 0.64262 | 0.64262 | 0.64262 | 0.0 | 5.09 Comm | 0.33035 | 0.33035 | 0.33035 | 0.0 | 2.61 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.17 Other | | 0.7696 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311645 -198.2009 -198.2009 -24.886814 -23.943227 7.5231263 -58.240341 -198.2009 0 1311700 -198.20119 -198.20119 -5.8829875 -6.7237247 -10.898596 -0.026642261 -198.20119 0 1311800 -198.20122 -198.20122 -0.62170659 -0.90886642 -1.3029232 0.34666988 -198.20122 0 1311900 -198.20122 -198.20122 0.028251742 0.46959071 0.34643915 -0.73127464 -198.20122 0 1312000 -198.20123 -198.20123 -0.034228143 -0.043152774 -0.059282456 -0.00024919881 -198.20123 0 1312100 -198.20123 -198.20123 0.044785553 0.067339091 0.065620575 0.0013969923 -198.20123 0 1312200 -198.20123 -198.20123 0.022024076 0.0057974033 0.021062554 0.03921227 -198.20123 0 1312300 -198.20123 -198.20123 -0.021401528 -0.015180894 -0.064052061 0.015028371 -198.20123 0 1312400 -198.20123 -198.20123 -0.007362278 -0.0098957386 -0.0093055561 -0.0028855394 -198.20123 0 1312500 -198.20123 -198.20123 4.6535609e-05 0.00013354669 0.0011610078 -0.0011549477 -198.20123 0 1312600 -198.20123 -198.20123 4.1549338e-05 3.4521536e-05 3.7157875e-05 5.2968602e-05 -198.20123 0 1312700 -198.20123 -198.20123 3.2177945e-08 2.0515911e-07 -1.4995294e-07 4.1327664e-08 -198.20123 0 1312750 -198.20123 -198.20123 2.0029261e-08 3.3003565e-08 -5.7078611e-09 3.279208e-08 -198.20123 0 Loop time of 19.3097 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20089556 -198.201225807 -198.201225807 Force two-norm initial, final = 0.206803 1.8345e-10 Force max component initial, final = 0.186897 1.05897e-10 Final line search alpha, max atom move = 1 1.05897e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 86.59 Neigh | 1.1581 | 1.1581 | 1.1581 | 0.0 | 6.00 Comm | 0.38413 | 0.38413 | 0.38413 | 0.0 | 1.99 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0023115 | 0.0023115 | 0.0023115 | 0.0 | 0.01 Other | | 1.045 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23512 ave 23512 max 23512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23512 Ave neighs/atom = 202.69 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312750 -198.20728 -198.20728 -6.0739808 -43.900482 39.001033 -13.322493 -198.20728 0 1312800 -198.20733 -198.20733 -0.13402766 -0.52111133 -0.22509863 0.34412697 -198.20733 0 1312900 -198.20733 -198.20733 0.069873834 0.042469195 0.057752517 0.10939979 -198.20733 0 1313000 -198.20733 -198.20733 0.0068251563 0.0073452723 0.013934599 -0.00080440234 -198.20733 0 1313100 -198.20733 -198.20733 -0.00095360079 0.0080843783 0.0084759791 -0.01942116 -198.20733 0 1313200 -198.20733 -198.20733 0.0022063231 0.0032214666 0.0020550901 0.0013424127 -198.20733 0 1313264 -198.20733 -198.20733 3.2076228e-05 -7.77655e-05 -1.5451947e-06 0.00017553938 -198.20733 0 Loop time of 8.45769 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207281278 -198.207333811 -198.207333811 Force two-norm initial, final = 0.193535 6.16964e-07 Force max component initial, final = 0.140853 5.63209e-07 Final line search alpha, max atom move = 1 5.63209e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4565 | 7.4565 | 7.4565 | 0.0 | 88.16 Neigh | 0.095469 | 0.095469 | 0.095469 | 0.0 | 1.13 Comm | 0.34452 | 0.34452 | 0.34452 | 0.0 | 4.07 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.04182 | 0.04182 | 0.04182 | 0.0 | 0.49 Other | | 0.5192 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1313264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313264 -198.19762 -198.19762 3.8789433 -56.870184 45.90166 22.605353 -198.19762 0 1313300 -198.19771 -198.19771 -0.60509491 -0.092085105 -1.2247335 -0.49846609 -198.19771 0 1313400 -198.19772 -198.19772 -0.18593112 -0.27297112 -0.06524729 -0.21957494 -198.19772 0 1313500 -198.19772 -198.19772 0.18836413 0.20816339 0.033347305 0.32358169 -198.19772 0 1313600 -198.19772 -198.19772 -0.0079200868 0.0020269066 -0.0038425112 -0.021944656 -198.19772 0 1313700 -198.19772 -198.19772 8.2292378e-05 0.00051379415 -3.3620652e-05 -0.00023329636 -198.19772 0 1313701 -198.19772 -198.19772 7.1916952e-05 -0.0093049102 -0.00015423242 0.0096748935 -198.19772 0 Loop time of 7.28815 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197617831 -198.197717677 -198.197717677 Force two-norm initial, final = 0.246031 4.38553e-05 Force max component initial, final = 0.182459 3.10389e-05 Final line search alpha, max atom move = 1 3.10389e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.744 | 6.744 | 6.744 | 0.0 | 92.53 Neigh | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.85 Comm | 0.12474 | 0.12474 | 0.12474 | 0.0 | 1.71 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.01 Other | | 0.2834 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23301 ave 23301 max 23301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23301 Ave neighs/atom = 200.871 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 : 1313701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313701 -198.17474 -198.17474 9.8338135 -70.015102 47.670251 51.846292 -198.17474 0 1313800 -198.17504 -198.17504 0.20725114 1.2211654 1.1655569 -1.7649688 -198.17504 0 1313900 -198.17505 -198.17505 0.48032955 0.72669403 0.71402182 0.00027278735 -198.17505 0 1314000 -198.17505 -198.17505 0.098876259 0.15120289 0.16297931 -0.017553424 -198.17505 0 1314100 -198.17505 -198.17505 0.030711826 0.034187215 0.026547795 0.031400467 -198.17505 0 1314200 -198.17505 -198.17505 0.0036734363 -0.0035115391 0.0061389589 0.008392889 -198.17505 0 1314300 -198.17505 -198.17505 0.00034727026 0.00015916931 9.2415974e-05 0.0007902255 -198.17505 0 1314400 -198.17505 -198.17505 2.5624821e-07 4.5426502e-07 2.0820493e-07 1.0627469e-07 -198.17505 0 1314500 -198.17505 -198.17505 -1.581847e-09 -8.751051e-09 6.8192234e-09 -2.8137133e-09 -198.17505 0 1314600 -198.17505 -198.17505 1.7929112e-09 2.9838988e-10 1.534598e-09 3.5457456e-09 -198.17505 0 1314700 -198.17505 -198.17505 -1.3549171e-09 -1.7700919e-09 -1.0473241e-09 -1.2473354e-09 -198.17505 0 1314800 -198.17505 -198.17505 4.4725307e-10 8.0137492e-10 2.3182872e-12 5.3806599e-10 -198.17505 0 1314900 -198.17505 -198.17505 -4.873832e-10 -1.0155316e-09 -1.8959437e-09 1.4493257e-09 -198.17505 0 1314920 -198.17505 -198.17505 -6.5996762e-10 -3.124087e-11 2.0579881e-10 -2.1544608e-09 -198.17505 0 Loop time of 20.2487 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17473756 -198.175052497 -198.175052497 Force two-norm initial, final = 0.320645 7.22409e-12 Force max component initial, final = 0.224638 6.91177e-12 Final line search alpha, max atom move = 1 6.91177e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 89.70 Neigh | 0.39712 | 0.39712 | 0.39712 | 0.0 | 1.96 Comm | 0.52538 | 0.52538 | 0.52538 | 0.0 | 2.59 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.01 Other | | 1.16 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1314920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314920 -198.14288 -198.14288 7.9249311 -89.590543 47.123411 66.241926 -198.14288 0 1315000 -198.14337 -198.14337 0.97078228 -0.47362548 2.9651398 0.42083251 -198.14337 0 1315100 -198.1434 -198.1434 -0.04130605 -0.012225297 -0.12635758 0.014664722 -198.1434 0 1315200 -198.1434 -198.1434 0.042880228 0.06481474 0.09937551 -0.035549568 -198.1434 0 1315300 -198.1434 -198.1434 -0.0056099356 -0.00074007318 7.8881721e-07 -0.016090522 -198.1434 0 1315400 -198.1434 -198.1434 -2.901488e-05 -3.1575066e-05 -4.2134639e-05 -1.3334937e-05 -198.1434 0 1315500 -198.1434 -198.1434 -3.8518004e-06 -5.1111703e-06 -5.0432297e-06 -1.4010013e-06 -198.1434 0 1315600 -198.1434 -198.1434 -8.3382171e-09 1.0646034e-08 -1.6008507e-08 -1.9652178e-08 -198.1434 0 1315700 -198.1434 -198.1434 -2.5976814e-08 -4.4902485e-08 -9.6785373e-09 -2.3349418e-08 -198.1434 0 1315800 -198.1434 -198.1434 3.7541154e-09 8.4090234e-09 2.1332635e-09 7.2005929e-10 -198.1434 0 1315830 -198.1434 -198.1434 2.8932294e-09 -9.1642212e-10 1.1801959e-08 -2.2058492e-09 -198.1434 0 Loop time of 15.3863 on 1 procs for 910 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 = -198.142879199 -198.143396479 -198.143396479 Force two-norm initial, final = 0.391164 4.40616e-11 Force max component initial, final = 0.287462 3.7861e-11 Final line search alpha, max atom move = 1 3.7861e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.825 | 13.825 | 13.825 | 0.0 | 89.85 Neigh | 0.44197 | 0.44197 | 0.44197 | 0.0 | 2.87 Comm | 0.42581 | 0.42581 | 0.42581 | 0.0 | 2.77 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 0.6911 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1315830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315830 -198.10627 -198.10627 10.213338 -91.609983 44.569776 77.680222 -198.10627 0 1315900 -198.10692 -198.10692 0.50254466 -3.1355282 -1.5541492 6.1973114 -198.10692 0 1316000 -198.10694 -198.10694 0.1995435 0.32778998 -0.25130215 0.52214267 -198.10694 0 1316100 -198.10694 -198.10694 0.29507397 0.12352508 0.50536571 0.25633113 -198.10694 0 1316200 -198.10694 -198.10694 -0.078731169 -0.037431789 -0.089925154 -0.10883656 -198.10694 0 1316300 -198.10694 -198.10694 0.007182639 0.001318537 0.012725346 0.0075040333 -198.10694 0 1316370 -198.10694 -198.10694 0.0008538483 0.0010096379 0.0010203311 0.00053157585 -198.10694 0 Loop time of 9.74139 on 1 procs for 540 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 = -198.106274791 -198.106937052 -198.106937052 Force two-norm initial, final = 0.414863 9.37038e-06 Force max component initial, final = 0.293957 3.27353e-06 Final line search alpha, max atom move = 1 3.27353e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6031 | 8.6031 | 8.6031 | 0.0 | 88.31 Neigh | 0.456 | 0.456 | 0.456 | 0.0 | 4.68 Comm | 0.2116 | 0.2116 | 0.2116 | 0.0 | 2.17 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.01 Other | | 0.4694 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 1316370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316370 -198.06879 -198.06879 19.910849 -69.465254 41.715272 87.482529 -198.06879 0 1316400 -198.06943 -198.06943 3.0401288 0.51712258 2.9917199 5.611544 -198.06943 0 1316500 -198.0695 -198.0695 -0.73783974 -1.0681484 -0.95417825 -0.19119256 -198.0695 0 1316600 -198.06951 -198.06951 -0.66038745 -0.74434098 -0.89255747 -0.34426388 -198.06951 0 1316700 -198.06951 -198.06951 -0.05172056 -0.099692564 -0.062610489 0.007141374 -198.06951 0 1316771 -198.06951 -198.06951 0.0042129324 0.00091625151 0.0062431026 0.0054794431 -198.06951 0 Loop time of 7.85001 on 1 procs for 401 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 = -198.068785651 -198.06950819 -198.06950819 Force two-norm initial, final = 0.387133 2.99476e-05 Force max component initial, final = 0.280732 2.00332e-05 Final line search alpha, max atom move = 1 2.00332e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.353 | 6.353 | 6.353 | 0.0 | 80.93 Neigh | 0.83192 | 0.83192 | 0.83192 | 0.0 | 10.60 Comm | 0.17022 | 0.17022 | 0.17022 | 0.0 | 2.17 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.4938 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316771 -198.03433 -198.03433 30.685131 -46.697336 44.166204 94.586526 -198.03433 0 1316800 -198.03499 -198.03499 -0.19319369 0.33205258 -1.5538915 0.6422579 -198.03499 0 1316900 -198.03503 -198.03503 1.6852392 3.0695769 1.9797911 0.0063496655 -198.03503 0 1317000 -198.03505 -198.03505 -0.17962921 -0.022978865 -0.21771518 -0.29819358 -198.03505 0 1317100 -198.03506 -198.03506 0.49085501 0.54260459 0.92443165 0.0055287899 -198.03506 0 1317200 -198.03506 -198.03506 -0.12874533 -0.22445574 -0.028788497 -0.13299175 -198.03506 0 1317300 -198.03506 -198.03506 0.021946041 0.035585408 0.0080658462 0.02218687 -198.03506 0 1317400 -198.03506 -198.03506 -0.00012577182 -0.00040654418 0.00094392457 -0.00091469585 -198.03506 0 1317500 -198.03506 -198.03506 -0.001040803 0.0013349549 -0.0033981736 -0.0010591903 -198.03506 0 1317600 -198.03506 -198.03506 -3.7007623e-06 3.7753491e-06 3.1874092e-06 -1.8065045e-05 -198.03506 0 1317700 -198.03506 -198.03506 1.4511831e-06 -1.4917401e-06 9.4894251e-07 4.896347e-06 -198.03506 0 1317800 -198.03506 -198.03506 -1.9746706e-06 -2.397925e-06 1.9015603e-06 -5.4276471e-06 -198.03506 0 1317900 -198.03506 -198.03506 2.5810819e-07 3.0733186e-08 1.2267238e-07 6.2091901e-07 -198.03506 0 1317969 -198.03506 -198.03506 4.4932418e-09 1.4362499e-08 1.5835198e-08 -1.6717971e-08 -198.03506 0 Loop time of 22.0125 on 1 procs for 1198 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 = -198.034334313 -198.035055458 -198.035055458 Force two-norm initial, final = 0.371398 8.90288e-11 Force max component initial, final = 0.303568 5.36525e-11 Final line search alpha, max atom move = 1 5.36525e-11 Iterations, force evaluations = 1198 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.413 | 19.413 | 19.413 | 0.0 | 88.19 Neigh | 0.91559 | 0.91559 | 0.91559 | 0.0 | 4.16 Comm | 0.37152 | 0.37152 | 0.37152 | 0.0 | 1.69 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0027976 | 0.0027976 | 0.0027976 | 0.0 | 0.01 Other | | 1.309 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 196 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317969 -198.00538 -198.00538 25.341451 -40.76306 35.232218 81.555195 -198.00538 0 1318000 -198.00585 -198.00585 2.4467641 0.66952284 2.7057251 3.9650444 -198.00585 0 1318100 -198.00591 -198.00591 1.4657657 4.012695 2.9112931 -2.526691 -198.00591 0 1318200 -198.00591 -198.00591 -0.14741972 -0.0006368233 0.027951921 -0.46957426 -198.00591 0 1318300 -198.00591 -198.00591 0.16337049 0.13129973 0.15381139 0.20500035 -198.00591 0 1318400 -198.00591 -198.00591 0.001094474 0.0023823415 0.0013872388 -0.00048615839 -198.00591 0 1318500 -198.00591 -198.00591 0.0020208886 0.0022941704 0.0042068435 -0.00043834792 -198.00591 0 1318522 -198.00591 -198.00591 0.00021159847 -0.00083955257 0.00021232132 0.0012620267 -198.00591 0 Loop time of 10.5015 on 1 procs for 553 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.005381293 -198.005910312 -198.005910312 Force two-norm initial, final = 0.317426 5.06759e-06 Force max component initial, final = 0.261797 4.05098e-06 Final line search alpha, max atom move = 1 4.05098e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.067 | 9.067 | 9.067 | 0.0 | 86.34 Neigh | 0.69557 | 0.69557 | 0.69557 | 0.0 | 6.62 Comm | 0.35404 | 0.35404 | 0.35404 | 0.0 | 3.37 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.02 Other | | 0.3828 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 151 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318522 -197.9843 -197.9843 9.5554049 -47.357197 18.408699 57.614713 -197.9843 0 1318600 -197.98455 -197.98455 2.8415819 1.9853577 0.93560581 5.6037822 -197.98455 0 1318700 -197.98457 -197.98457 -1.1724262 -0.35095579 -1.0729181 -2.0934046 -197.98457 0 1318800 -197.98458 -197.98458 0.23130454 -0.48773809 -1.0424758 2.2241275 -197.98458 0 1318900 -197.98458 -197.98458 -0.8936651 0.78567559 -1.9447414 -1.5219295 -197.98458 0 1319000 -197.98458 -197.98458 0.0085574255 0.029917363 0.060034058 -0.064279145 -197.98458 0 1319100 -197.98458 -197.98458 -0.043552302 0.25521927 -0.30552024 -0.080355936 -197.98458 0 1319200 -197.98458 -197.98458 0.00033880845 0.019378485 -0.0137302 -0.0046318598 -197.98458 0 1319300 -197.98458 -197.98458 1.5643098e-05 -0.00063059538 -0.00034990438 0.0010274291 -197.98458 0 1319400 -197.98458 -197.98458 -1.9649039e-05 -1.6562515e-05 8.1440005e-06 -5.0528603e-05 -197.98458 0 1319500 -197.98458 -197.98458 1.2199008e-08 1.1980419e-07 -1.4308821e-08 -6.8898347e-08 -197.98458 0 1319501 -197.98458 -197.98458 -9.4322929e-08 -4.366361e-07 -6.9773534e-08 2.2344085e-07 -197.98458 0 Loop time of 18.629 on 1 procs for 979 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 = -197.984296131 -197.984581305 -197.984581305 Force two-norm initial, final = 0.248886 1.79294e-09 Force max component initial, final = 0.184977 1.40222e-09 Final line search alpha, max atom move = 1 1.40222e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.78 | 15.78 | 15.78 | 0.0 | 84.71 Neigh | 1.4376 | 1.4376 | 1.4376 | 0.0 | 7.72 Comm | 0.37277 | 0.37277 | 0.37277 | 0.0 | 2.00 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.022922 | 0.022922 | 0.022922 | 0.0 | 0.12 Other | | 1.016 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 288 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319501 -197.97315 -197.97315 4.5355887 -25.927343 9.7608199 29.773289 -197.97315 0 1319600 -197.97323 -197.97323 -0.52277002 -0.41621403 -0.58107129 -0.57102472 -197.97323 0 1319700 -197.97323 -197.97323 0.011143328 0.024546873 -0.01151357 0.020396682 -197.97323 0 1319800 -197.97323 -197.97323 -0.013541826 -0.030451451 -0.020743483 0.010569456 -197.97323 0 1319900 -197.97323 -197.97323 -6.4205915e-05 -2.9610875e-05 -0.00019607 3.3063125e-05 -197.97323 0 1319902 -197.97323 -197.97323 0.0006704208 0.00061205898 0.00042437472 0.00097482871 -197.97323 0 Loop time of 7.17283 on 1 procs for 401 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 = -197.973145268 -197.973229706 -197.973229706 Force two-norm initial, final = 0.132156 3.95421e-06 Force max component initial, final = 0.0956012 3.13e-06 Final line search alpha, max atom move = 1 3.13e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4355 | 6.4355 | 6.4355 | 0.0 | 89.72 Neigh | 0.21002 | 0.21002 | 0.21002 | 0.0 | 2.93 Comm | 0.09957 | 0.09957 | 0.09957 | 0.0 | 1.39 Output | 0.020452 | 0.020452 | 0.020452 | 0.0 | 0.29 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.01 Other | | 0.4063 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1319902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319902 -197.97088 -197.97088 9.6672026 -4.3103079 3.7383024 29.573613 -197.97088 0 1320000 -197.97093 -197.97093 -0.53433185 -0.51694394 -0.25735631 -0.82869529 -197.97093 0 1320100 -197.97093 -197.97093 -0.15251298 -0.16703103 -0.31959084 0.029082922 -197.97093 0 1320200 -197.97093 -197.97093 -0.056060956 -0.011683475 -0.043174488 -0.1133249 -197.97093 0 1320300 -197.97094 -197.97094 -0.0063214848 0.041157133 -0.0028396162 -0.057281972 -197.97094 0 1320400 -197.97094 -197.97094 -0.0030384425 -0.026004043 0.025619912 -0.0087311969 -197.97094 0 1320500 -197.97094 -197.97094 0.0020364229 0.0021063531 0.0017040109 0.0022989046 -197.97094 0 1320542 -197.97094 -197.97094 6.1671808e-05 0.00023247676 -5.1624248e-05 4.162917e-06 -197.97094 0 Loop time of 11.4529 on 1 procs for 640 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 = -197.970881202 -197.97093559 -197.97093559 Force two-norm initial, final = 0.0971931 9.59462e-07 Force max component initial, final = 0.0949632 7.46563e-07 Final line search alpha, max atom move = 1 7.46563e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 89.11 Neigh | 0.36288 | 0.36288 | 0.36288 | 0.0 | 3.17 Comm | 0.23353 | 0.23353 | 0.23353 | 0.0 | 2.04 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.01 Other | | 0.6488 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1320542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320542 -197.97733 -197.97733 -2.9903906 10.207928 -5.6859744 -13.493126 -197.97733 0 1320600 -197.97735 -197.97735 0.22707516 -0.094507684 0.60774115 0.16799202 -197.97735 0 1320700 -197.97735 -197.97735 0.043328935 0.074907699 0.070438703 -0.015359597 -197.97735 0 1320800 -197.97735 -197.97735 0.099815279 0.12265991 0.060912449 0.11587348 -197.97735 0 1320900 -197.97735 -197.97735 -0.0013511472 0.046990652 -0.063937499 0.012893405 -197.97735 0 1321000 -197.97735 -197.97735 -0.015329754 -0.015912109 -0.020601019 -0.0094761326 -197.97735 0 1321078 -197.97735 -197.97735 0.0031291289 0.0051892243 0.0032566381 0.0009415242 -197.97735 0 Loop time of 8.86023 on 1 procs for 536 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 = -197.977327655 -197.977348388 -197.977348388 Force two-norm initial, final = 0.0582061 2.25133e-05 Force max component initial, final = 0.0433302 1.66631e-05 Final line search alpha, max atom move = 1 1.66631e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1193 | 8.1193 | 8.1193 | 0.0 | 91.64 Neigh | 0.043106 | 0.043106 | 0.043106 | 0.0 | 0.49 Comm | 0.20209 | 0.20209 | 0.20209 | 0.0 | 2.28 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.01 Other | | 0.4944 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1321078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321078 -197.99263 -197.99263 -6.8843542 17.430784 -17.859908 -20.223939 -197.99263 0 1321100 -197.99272 -197.99272 1.4637916 0.73204734 1.6079844 2.0513431 -197.99272 0 1321200 -197.99273 -197.99273 -0.5160934 -0.075399213 -0.21942705 -1.2534539 -197.99273 0 1321300 -197.99273 -197.99273 0.068427303 0.14425767 -0.012292508 0.07331675 -197.99273 0 1321400 -197.99273 -197.99273 0.0021381743 -0.0020148439 0.0003178303 0.0081115366 -197.99273 0 1321500 -197.99273 -197.99273 0.00010726014 9.3425349e-05 0.00015657367 7.1781394e-05 -197.99273 0 1321597 -197.99273 -197.99273 -2.7544082e-06 -1.1497961e-05 -1.2654965e-05 1.5889702e-05 -197.99273 0 Loop time of 8.30938 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.992631268 -197.992726654 -197.992726654 Force two-norm initial, final = 0.105827 1.34306e-07 Force max component initial, final = 0.0649433 5.10251e-08 Final line search alpha, max atom move = 1 5.10251e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4996 | 7.4996 | 7.4996 | 0.0 | 90.25 Neigh | 0.14953 | 0.14953 | 0.14953 | 0.0 | 1.80 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 1.42 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.5405 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 44 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 : 1321597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321597 -198.01665 -198.01665 -13.957451 41.354307 -24.340381 -58.886279 -198.01665 0 1321600 -198.01669 -198.01669 1.9913993 -7.4273209 19.399262 -5.9977434 -198.01669 0 1321700 -198.01694 -198.01694 -0.76866684 -0.53321664 -1.4075437 -0.36524017 -198.01694 0 1321800 -198.01695 -198.01695 -1.1631809 -1.0200423 -0.41290785 -2.0565925 -198.01695 0 1321900 -198.01695 -198.01695 -0.05099652 0.35725276 0.040513909 -0.55075623 -198.01695 0 1322000 -198.01695 -198.01695 0.17363302 0.20061198 0.16210682 0.15818025 -198.01695 0 1322100 -198.01695 -198.01695 -0.00023356071 0.0033258618 -0.0030862499 -0.00094029404 -198.01695 0 1322200 -198.01695 -198.01695 -1.5073778e-05 -4.0868022e-05 -0.00018638644 0.00018203313 -198.01695 0 1322300 -198.01695 -198.01695 -3.4035099e-07 -1.5865024e-06 1.2164967e-06 -6.5104723e-07 -198.01695 0 1322400 -198.01695 -198.01695 4.5649519e-09 1.0745319e-07 -8.6675419e-08 -7.0829165e-09 -198.01695 0 1322453 -198.01695 -198.01695 9.8517328e-10 3.346621e-09 1.2284472e-09 -1.6195484e-09 -198.01695 0 Loop time of 14.3851 on 1 procs for 856 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 = -198.016645432 -198.016946632 -198.016946632 Force two-norm initial, final = 0.246651 1.94265e-11 Force max component initial, final = 0.189087 1.07434e-11 Final line search alpha, max atom move = 1 1.07434e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.015 | 13.015 | 13.015 | 0.0 | 90.48 Neigh | 0.23012 | 0.23012 | 0.23012 | 0.0 | 1.60 Comm | 0.29968 | 0.29968 | 0.29968 | 0.0 | 2.08 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.15 Other | | 0.8172 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1322453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322453 -198.04763 -198.04763 -13.972816 55.430164 -28.112482 -69.236129 -198.04763 0 1322500 -198.04811 -198.04811 -2.3489586 -4.6223178 -8.6359424 6.2113842 -198.04811 0 1322600 -198.04814 -198.04814 0.72092386 3.1775917 0.18041758 -1.1952377 -198.04814 0 1322700 -198.04815 -198.04815 -1.2303227 -0.25183783 -0.61425344 -2.8248769 -198.04815 0 1322800 -198.04815 -198.04815 0.053423075 0.14225182 0.040100661 -0.022083261 -198.04815 0 1322900 -198.04815 -198.04815 -0.029714046 -0.11267333 -0.0069097789 0.030440975 -198.04815 0 1323000 -198.04815 -198.04815 -8.3990041e-05 -0.00012305222 4.9292991e-05 -0.0001782109 -198.04815 0 1323100 -198.04815 -198.04815 0.00039727965 0.00035906455 0.00056544118 0.00026733323 -198.04815 0 1323200 -198.04815 -198.04815 1.2430313e-07 9.6987853e-07 3.7463021e-07 -9.7159936e-07 -198.04815 0 1323300 -198.04815 -198.04815 1.0800519e-08 1.3426514e-08 6.9599407e-09 1.2015104e-08 -198.04815 0 1323400 -198.04815 -198.04815 -1.6620935e-09 -2.9105463e-09 -3.0040656e-09 9.2833138e-10 -198.04815 0 1323436 -198.04815 -198.04815 6.068971e-10 3.203448e-10 1.0965284e-09 4.0381808e-10 -198.04815 0 Loop time of 16.8679 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.047628646 -198.048150303 -198.048150303 Force two-norm initial, final = 0.302362 4.3949e-12 Force max component initial, final = 0.2223 3.52077e-12 Final line search alpha, max atom move = 1 3.52077e-12 Iterations, force evaluations = 983 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.856 | 14.856 | 14.856 | 0.0 | 88.07 Neigh | 0.71502 | 0.71502 | 0.71502 | 0.0 | 4.24 Comm | 0.3162 | 0.3162 | 0.3162 | 0.0 | 1.87 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 0.978 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323436 -198.08295 -198.08295 -24.658524 56.598317 -36.261985 -94.311905 -198.08295 0 1323500 -198.08364 -198.08364 3.3564308 4.2474421 5.7317799 0.090070429 -198.08364 0 1323600 -198.08369 -198.08369 -0.10995972 0.23218658 0.072328864 -0.63439459 -198.08369 0 1323700 -198.08369 -198.08369 -0.042227431 0.19371262 0.027479659 -0.34787457 -198.08369 0 1323800 -198.08369 -198.08369 -0.01598441 0.0019704292 -0.044109441 -0.0058142176 -198.08369 0 1323900 -198.08369 -198.08369 -0.0076795424 -0.006611692 -0.008502064 -0.0079248711 -198.08369 0 1324000 -198.08369 -198.08369 -8.0320506e-05 3.3429314e-05 -0.00012492025 -0.00014947058 -198.08369 0 1324100 -198.08369 -198.08369 -2.6201991e-06 -3.4644997e-06 1.8607672e-06 -6.2568648e-06 -198.08369 0 1324200 -198.08369 -198.08369 -4.0044972e-08 -1.2690061e-06 1.215961e-06 -6.7089803e-08 -198.08369 0 1324300 -198.08369 -198.08369 -2.0302611e-09 -5.4114356e-09 -3.9587919e-09 3.2794442e-09 -198.08369 0 1324374 -198.08369 -198.08369 -3.4166341e-10 -1.1583454e-10 1.0480113e-09 -1.957167e-09 -198.08369 0 Loop time of 16.3494 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082946436 -198.083692349 -198.083692349 Force two-norm initial, final = 0.37589 1.1697e-11 Force max component initial, final = 0.302783 6.28398e-12 Final line search alpha, max atom move = 1 6.28398e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.34 | 14.34 | 14.34 | 0.0 | 87.71 Neigh | 0.74684 | 0.74684 | 0.74684 | 0.0 | 4.57 Comm | 0.26739 | 0.26739 | 0.26739 | 0.0 | 1.64 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.043065 | 0.043065 | 0.043065 | 0.0 | 0.26 Other | | 0.9522 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 167 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324374 -198.12049 -198.12049 -19.485776 67.581872 -41.75857 -84.280631 -198.12049 0 1324400 -198.12112 -198.12112 9.0106855 5.414546 6.9223676 14.695143 -198.12112 0 1324500 -198.12119 -198.12119 2.2417572 3.0622189 0.77535095 2.8877016 -198.12119 0 1324600 -198.12119 -198.12119 -0.098206201 -0.038786049 0.04342826 -0.29926081 -198.12119 0 1324700 -198.12119 -198.12119 -0.17980749 -0.049755183 -0.089657707 -0.40000959 -198.12119 0 1324800 -198.12119 -198.12119 -0.001369624 -0.0013944133 -0.0016982414 -0.0010162174 -198.12119 0 1324900 -198.12119 -198.12119 -2.9298536e-05 6.2224673e-06 -6.6693604e-05 -2.742447e-05 -198.12119 0 1325000 -198.12119 -198.12119 -3.7953064e-06 -4.5938564e-06 -4.6217433e-06 -2.1703195e-06 -198.12119 0 1325100 -198.12119 -198.12119 -1.028306e-08 -2.6865932e-07 1.9177892e-07 4.603122e-08 -198.12119 0 1325200 -198.12119 -198.12119 1.0880825e-08 1.1363094e-08 1.1851693e-08 9.4276882e-09 -198.12119 0 1325300 -198.12119 -198.12119 -1.6244029e-09 2.9711452e-09 -4.7072995e-09 -3.1370545e-09 -198.12119 0 1325388 -198.12119 -198.12119 -2.2774743e-09 1.6269572e-09 -4.3687462e-09 -4.090634e-09 -198.12119 0 Loop time of 17.3385 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.120487544 -198.121188929 -198.121188929 Force two-norm initial, final = 0.376005 2.0355e-11 Force max component initial, final = 0.270529 1.40238e-11 Final line search alpha, max atom move = 1 1.40238e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.475 | 15.475 | 15.475 | 0.0 | 89.25 Neigh | 0.50385 | 0.50385 | 0.50385 | 0.0 | 2.91 Comm | 0.36959 | 0.36959 | 0.36959 | 0.0 | 2.13 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0025403 | 0.0025403 | 0.0025403 | 0.0 | 0.01 Other | | 0.9869 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 124 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 : 1325388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325388 -198.15576 -198.15576 -15.177946 77.195564 -44.167126 -78.562277 -198.15576 0 1325400 -198.15626 -198.15626 -1.9603135 -0.73032419 -4.2575446 -0.89307184 -198.15626 0 1325500 -198.1564 -198.1564 0.085642126 0.0064372959 -0.3182795 0.56876858 -198.1564 0 1325600 -198.1564 -198.1564 0.069297713 0.049949806 0.68275691 -0.52481358 -198.1564 0 1325700 -198.1564 -198.1564 0.02549692 0.03509002 0.13898762 -0.097586879 -198.1564 0 1325800 -198.1564 -198.1564 0.005244413 -0.00057754845 0.013828678 0.0024821099 -198.1564 0 1325900 -198.1564 -198.1564 -0.0003119609 -0.00052249046 -0.00031507389 -9.8318343e-05 -198.1564 0 1326000 -198.1564 -198.1564 -2.6293939e-05 -0.00033245388 -0.00022069483 0.00047426689 -198.1564 0 1326100 -198.1564 -198.1564 -1.026738e-08 1.813641e-08 -3.1332058e-08 -1.7606492e-08 -198.1564 0 1326159 -198.1564 -198.1564 -1.8530374e-08 -1.7538857e-08 -1.9713329e-08 -1.8338934e-08 -198.1564 0 Loop time of 12.9185 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.155755936 -198.156399895 -198.156399895 Force two-norm initial, final = 0.384537 2.48792e-10 Force max component initial, final = 0.252141 6.32758e-11 Final line search alpha, max atom move = 0.5 3.16379e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.725 | 11.725 | 11.725 | 0.0 | 90.76 Neigh | 0.18182 | 0.18182 | 0.18182 | 0.0 | 1.41 Comm | 0.29885 | 0.29885 | 0.29885 | 0.0 | 2.31 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.17 Other | | 0.6907 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 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 : 1326159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326159 -198.1849 -198.1849 -12.228281 74.868326 -46.41235 -65.140818 -198.1849 0 1326200 -198.18535 -198.18535 -0.95963659 -0.68926515 1.5828329 -3.7724775 -198.18535 0 1326300 -198.18537 -198.18537 0.35955543 1.5667187 0.92138015 -1.4094326 -198.18537 0 1326400 -198.18538 -198.18538 0.10383327 -0.12339242 -0.74681156 1.1817038 -198.18538 0 1326500 -198.18538 -198.18538 -0.47385097 -0.11602415 -0.42592098 -0.87960779 -198.18538 0 1326600 -198.18538 -198.18538 0.025560397 0.041364764 -0.0092859585 0.044602384 -198.18538 0 1326700 -198.18538 -198.18538 0.0027684022 -0.0014737018 -0.0021958228 0.011974731 -198.18538 0 1326707 -198.18538 -198.18538 -0.0034686344 -0.0056305259 -0.0044381472 -0.00033723014 -198.18538 0 Loop time of 9.63099 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184903108 -198.185376617 -198.185376617 Force two-norm initial, final = 0.3544 2.34654e-05 Force max component initial, final = 0.240261 1.80614e-05 Final line search alpha, max atom move = 1 1.80614e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2911 | 8.2911 | 8.2911 | 0.0 | 86.09 Neigh | 0.60114 | 0.60114 | 0.60114 | 0.0 | 6.24 Comm | 0.25992 | 0.25992 | 0.25992 | 0.0 | 2.70 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.22 Other | | 0.457 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1326707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326707 -198.20391 -198.20391 -7.6539859 66.827868 -46.750009 -43.039817 -198.20391 0 1326800 -198.20415 -198.20415 -0.16263983 -0.47751193 0.35312258 -0.36353014 -198.20415 0 1326900 -198.20415 -198.20415 -0.050245348 0.21375085 -0.11987404 -0.24461285 -198.20415 0 1327000 -198.20415 -198.20415 0.25353245 0.29082907 -0.16236337 0.63213164 -198.20415 0 1327100 -198.20415 -198.20415 0.0160675 -0.20226647 0.29384477 -0.043375805 -198.20415 0 1327200 -198.20415 -198.20415 0.001377152 0.0057787474 -0.00071716558 -0.00093012583 -198.20415 0 1327300 -198.20415 -198.20415 0.00018470072 -0.00065885237 0.00096031388 0.00025264064 -198.20415 0 1327381 -198.20415 -198.20415 -0.00018238544 -0.00018676894 -3.8476062e-05 -0.00032191132 -198.20415 0 Loop time of 11.1849 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203912265 -198.204153776 -198.204153776 Force two-norm initial, final = 0.297454 1.2308e-06 Force max component initial, final = 0.214441 1.03305e-06 Final line search alpha, max atom move = 1 1.03305e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 92.48 Neigh | 0.14091 | 0.14091 | 0.14091 | 0.0 | 1.26 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 1.37 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.5448 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 1327381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327381 -198.20915 -198.20915 -1.6053721 53.264547 -45.026193 -13.05447 -198.20915 0 1327400 -198.20921 -198.20921 -1.18529 -1.403685 -1.2164919 -0.93569324 -198.20921 0 1327500 -198.20921 -198.20921 0.09954875 0.034765441 0.35469983 -0.090819018 -198.20921 0 1327600 -198.20921 -198.20921 -0.00079779321 0.017261196 0.029847636 -0.049502212 -198.20921 0 1327700 -198.20921 -198.20921 0.0048016783 0.0096189605 0.0083672443 -0.0035811698 -198.20921 0 1327800 -198.20921 -198.20921 0.0047303915 -0.0041346294 0.015175339 0.0031504652 -198.20921 0 1327849 -198.20921 -198.20921 -0.0031609283 -0.006563205 -0.0042116828 0.0012921027 -198.20921 0 Loop time of 7.72373 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209150258 -198.209214587 -198.209214587 Force two-norm initial, final = 0.227974 2.5428e-05 Force max component initial, final = 0.17091 2.10539e-05 Final line search alpha, max atom move = 1 2.10539e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.059 | 7.059 | 7.059 | 0.0 | 91.39 Neigh | 0.049445 | 0.049445 | 0.049445 | 0.0 | 0.64 Comm | 0.15866 | 0.15866 | 0.15866 | 0.0 | 2.05 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.01 Other | | 0.4554 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 201 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 : 1327849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327849 -198.19873 -198.19873 13.999619 43.254879 -25.269689 24.013667 -198.19873 0 1327900 -198.19881 -198.19881 0.35106872 1.793917 0.022819011 -0.76352981 -198.19881 0 1328000 -198.19881 -198.19881 0.030315062 -0.088084555 0.031662008 0.14736773 -198.19881 0 1328100 -198.19881 -198.19881 0.16624517 0.44618615 0.10910119 -0.056551841 -198.19881 0 1328200 -198.19881 -198.19881 0.047145798 0.056310634 0.013316393 0.071810365 -198.19881 0 1328300 -198.19881 -198.19881 9.4036462e-05 -0.0017076431 0.0035502611 -0.0015605087 -198.19881 0 1328400 -198.19881 -198.19881 0.0011089411 0.0031758376 -0.0012916812 0.0014426668 -198.19881 0 1328500 -198.19881 -198.19881 0.00083963102 0.0013242824 0.00043778367 0.00075682698 -198.19881 0 1328600 -198.19881 -198.19881 5.4984218e-05 7.3109899e-05 9.8875579e-05 -7.0328245e-06 -198.19881 0 1328700 -198.19881 -198.19881 2.6893298e-07 6.4701155e-07 -1.5725333e-06 1.7323206e-06 -198.19881 0 1328800 -198.19881 -198.19881 -5.7566879e-07 -4.3166692e-07 -7.2700788e-07 -5.6833157e-07 -198.19881 0 1328900 -198.19881 -198.19881 2.3971127e-07 2.8867492e-07 5.1218057e-07 -8.1721684e-08 -198.19881 0 1329000 -198.19881 -198.19881 6.3629932e-09 7.8727868e-09 3.9925697e-09 7.223623e-09 -198.19881 0 1329063 -198.19881 -198.19881 1.0841761e-10 1.4024245e-10 8.8348842e-11 9.6661523e-11 -198.19881 0 Loop time of 19.9724 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198732568 -198.19881487 -198.19881487 Force two-norm initial, final = 0.179159 1.07863e-12 Force max component initial, final = 0.13879 4.49956e-13 Final line search alpha, max atom move = 1 4.49956e-13 Iterations, force evaluations = 1214 2427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.392 | 18.392 | 18.392 | 0.0 | 92.09 Neigh | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.71 Comm | 0.30273 | 0.30273 | 0.30273 | 0.0 | 1.52 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0026813 | 0.0026813 | 0.0026813 | 0.0 | 0.01 Other | | 1.132 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 1329063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329063 -198.17174 -198.17174 8.9529311 9.7814371 -35.437852 52.515208 -198.17174 0 1329100 -198.17212 -198.17212 2.7036503 4.3066682 -2.5990302 6.403313 -198.17212 0 1329200 -198.17218 -198.17218 -0.09532881 -0.020701744 -0.86584302 0.60055834 -198.17218 0 1329300 -198.17218 -198.17218 -0.41465534 -0.23040667 -0.54943097 -0.4641284 -198.17218 0 1329400 -198.17218 -198.17218 0.019984159 0.030960017 -0.007785662 0.036778121 -198.17218 0 1329500 -198.17218 -198.17218 0.03997251 0.037502509 0.037998035 0.044416987 -198.17218 0 1329600 -198.17218 -198.17218 0.0011166487 0.0011858772 0.00086843138 0.0012956374 -198.17218 0 1329700 -198.17218 -198.17218 7.1847796e-07 1.2712146e-05 -9.3420558e-06 -1.2146565e-06 -198.17218 0 1329800 -198.17218 -198.17218 -4.1169533e-07 -6.7402142e-07 -3.045436e-07 -2.5652096e-07 -198.17218 0 1329898 -198.17218 -198.17218 -5.6673623e-10 1.8032444e-09 -2.1207899e-11 -3.4822452e-09 -198.17218 0 Loop time of 14.2214 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171739289 -198.172177053 -198.172177053 Force two-norm initial, final = 0.209547 1.84856e-11 Force max component initial, final = 0.168518 1.11732e-11 Final line search alpha, max atom move = 1 1.11732e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 88.20 Neigh | 0.52437 | 0.52437 | 0.52437 | 0.0 | 3.69 Comm | 0.33031 | 0.33031 | 0.33031 | 0.0 | 2.32 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 0.8219 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 116 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 : 1329898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329898 -198.12952 -198.12952 6.4756806 -13.853669 -40.191472 73.472183 -198.12952 0 1329900 -198.12957 -198.12957 26.216192 23.175954 36.657714 18.814908 -198.12957 0 1330000 -198.13027 -198.13027 -3.0467487 -1.8623232 -4.8665893 -2.4113337 -198.13027 0 1330100 -198.13027 -198.13027 0.21945057 1.2219762 -1.4324063 0.86878184 -198.13027 0 1330200 -198.13027 -198.13027 -0.013304734 -0.051333264 -0.071153551 0.082572615 -198.13027 0 1330300 -198.13027 -198.13027 -0.0048996237 -0.018034791 0.011325679 -0.007989759 -198.13027 0 1330400 -198.13027 -198.13027 0.003017206 0.003598418 0.0018880097 0.0035651904 -198.13027 0 1330500 -198.13027 -198.13027 1.8678447e-07 1.4209692e-05 7.9443121e-07 -1.444377e-05 -198.13027 0 1330556 -198.13027 -198.13027 5.8581881e-06 -4.0181758e-05 -2.6146391e-06 6.0370962e-05 -198.13027 0 Loop time of 11.219 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129520335 -198.130274967 -198.130274967 Force two-norm initial, final = 0.279851 2.33084e-07 Force max component initial, final = 0.235798 1.93718e-07 Final line search alpha, max atom move = 1 1.93718e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8833 | 9.8833 | 9.8833 | 0.0 | 88.09 Neigh | 0.38849 | 0.38849 | 0.38849 | 0.0 | 3.46 Comm | 0.31154 | 0.31154 | 0.31154 | 0.0 | 2.78 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.01 Other | | 0.6339 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 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 : 1330556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330556 -198.07383 -198.07383 30.615673 -20.022298 -22.009136 133.87845 -198.07383 0 1330600 -198.07528 -198.07528 -4.339516 7.2536711 2.0160757 -22.288295 -198.07528 0 1330700 -198.0754 -198.0754 2.5991799 0.38677356 -0.33429396 7.74506 -198.0754 0 1330800 -198.07542 -198.07542 -0.14848851 -0.51127829 -0.11304771 0.17886047 -198.07542 0 1330900 -198.07542 -198.07542 0.087888173 -0.054566357 0.25535014 0.062880742 -198.07542 0 1331000 -198.07542 -198.07542 -0.00081830135 0.0048999613 0.0010901522 -0.0084450175 -198.07542 0 1331100 -198.07542 -198.07542 0.00091007738 0.0048651562 -0.0053166965 0.0031817724 -198.07542 0 1331200 -198.07542 -198.07542 0.00013331676 0.00040516696 3.4630982e-05 -3.9847652e-05 -198.07542 0 1331300 -198.07542 -198.07542 2.4626353e-07 -1.7723694e-06 -2.0631223e-06 4.5742822e-06 -198.07542 0 1331307 -198.07542 -198.07542 -7.3359692e-07 -1.0119652e-06 -1.0355323e-06 -1.5329325e-07 -198.07542 0 Loop time of 13.4182 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.073831574 -198.075417233 -198.075417233 Force two-norm initial, final = 0.448971 9.21207e-09 Force max component initial, final = 0.429683 3.32434e-09 Final line search alpha, max atom move = 1 3.32434e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 84.13 Neigh | 1.0013 | 1.0013 | 1.0013 | 0.0 | 7.46 Comm | 0.40613 | 0.40613 | 0.40613 | 0.0 | 3.03 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 0.7205 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 217 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331307 -198.00918 -198.00918 35.028318 -37.278878 -15.712801 158.07663 -198.00918 0 1331400 -198.01125 -198.01125 -8.0424099 -2.6509009 -8.7550072 -12.721322 -198.01125 0 1331500 -198.0113 -198.0113 3.7109323 0.80352787 1.9408963 8.3883726 -198.0113 0 1331600 -198.01132 -198.01132 0.52873808 2.4075917 3.0454084 -3.8667859 -198.01132 0 1331700 -198.01132 -198.01132 -0.0047850706 -0.0019903978 0.01654766 -0.028912474 -198.01132 0 1331800 -198.01132 -198.01132 -0.0026116521 -0.0018648081 -0.017698794 0.011728645 -198.01132 0 1331900 -198.01132 -198.01132 -0.015735735 -0.0028067288 -0.013827906 -0.03057257 -198.01132 0 1332000 -198.01132 -198.01132 -0.0005832771 -0.0018296948 -0.00064830085 0.0007281644 -198.01132 0 1332100 -198.01132 -198.01132 -3.9795893e-09 4.5389277e-08 -3.057944e-08 -2.6748605e-08 -198.01132 0 1332135 -198.01132 -198.01132 7.7253534e-09 1.0002061e-08 4.9170582e-09 8.2569405e-09 -198.01132 0 Loop time of 15.5386 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.009180939 -198.011324491 -198.011324491 Force two-norm initial, final = 0.534005 9.73162e-11 Force max component initial, final = 0.507447 3.21216e-11 Final line search alpha, max atom move = 1 3.21216e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.508 | 12.508 | 12.508 | 0.0 | 80.49 Neigh | 1.737 | 1.737 | 1.737 | 0.0 | 11.18 Comm | 0.38464 | 0.38464 | 0.38464 | 0.0 | 2.48 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 0.01 Other | | 0.907 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 376 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332135 -197.93942 -197.93942 34.795605 -52.183644 -11.017543 167.588 -197.93942 0 1332200 -197.94178 -197.94178 0.88910248 2.0074914 2.5354949 -1.8756788 -197.94178 0 1332300 -197.94184 -197.94184 1.7326951 0.25227474 2.1343334 2.811477 -197.94184 0 1332400 -197.94184 -197.94184 0.0037217378 -0.0047222525 0.076118871 -0.060231405 -197.94184 0 1332500 -197.94184 -197.94184 -0.0024302565 -0.026453842 0.011513518 0.0076495547 -197.94184 0 1332600 -197.94184 -197.94184 0.0051202141 0.031871059 -0.0058141128 -0.010696304 -197.94184 0 1332700 -197.94184 -197.94184 1.4967674e-05 2.4056078e-05 -6.0607561e-06 2.6907699e-05 -197.94184 0 1332800 -197.94184 -197.94184 4.5710973e-07 7.4638811e-07 1.5386933e-07 4.7107175e-07 -197.94184 0 1332900 -197.94184 -197.94184 1.5705047e-07 2.9994353e-07 2.7495252e-07 -1.0374465e-07 -197.94184 0 1333000 -197.94184 -197.94184 -3.4516788e-09 -3.5460328e-09 -6.4607569e-09 -3.482468e-10 -197.94184 0 1333050 -197.94184 -197.94184 -3.9800841e-09 -2.3262025e-09 -5.4972534e-09 -4.1167964e-09 -197.94184 0 Loop time of 15.5185 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.939420996 -197.941840401 -197.941840401 Force two-norm initial, final = 0.575763 2.35267e-11 Force max component initial, final = 0.538104 1.76545e-11 Final line search alpha, max atom move = 1 1.76545e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 89.75 Neigh | 0.45081 | 0.45081 | 0.45081 | 0.0 | 2.91 Comm | 0.28966 | 0.28966 | 0.28966 | 0.0 | 1.87 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.01 Other | | 0.8469 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 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 : 1333050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333050 -197.8685 -197.8685 35.766762 -59.586679 -6.430865 173.31783 -197.8685 0 1333100 -197.87088 -197.87088 -10.362829 -11.435164 -0.99181801 -18.661504 -197.87088 0 1333200 -197.87101 -197.87101 2.0811908 3.9712818 2.2092903 0.063000198 -197.87101 0 1333300 -197.87101 -197.87101 -0.019404206 -0.27098963 0.67155439 -0.45877738 -197.87101 0 1333400 -197.87102 -197.87102 -0.035487359 0.048924455 -0.081323346 -0.074063187 -197.87102 0 1333500 -197.87102 -197.87102 0.093203633 0.070660683 0.14460493 0.064345283 -197.87102 0 1333600 -197.87102 -197.87102 -0.069994894 -0.10439481 -0.040209866 -0.06538001 -197.87102 0 1333700 -197.87102 -197.87102 0.002653795 -0.013979208 0.0085750392 0.013365554 -197.87102 0 1333800 -197.87102 -197.87102 9.4094803e-05 0.00010842668 9.9128888e-05 7.4728841e-05 -197.87102 0 1333900 -197.87102 -197.87102 4.8325837e-06 5.2422304e-06 4.4886413e-06 4.7668795e-06 -197.87102 0 1333942 -197.87102 -197.87102 -3.2685297e-09 -1.832283e-08 1.4461476e-08 -5.9442356e-09 -197.87102 0 Loop time of 15.7372 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.86849771 -197.871015515 -197.871015515 Force two-norm initial, final = 0.600049 1.78808e-10 Force max component initial, final = 0.556633 5.88768e-11 Final line search alpha, max atom move = 0.5 2.94384e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 84.44 Neigh | 1.1835 | 1.1835 | 1.1835 | 0.0 | 7.52 Comm | 0.3933 | 0.3933 | 0.3933 | 0.0 | 2.50 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.01 Other | | 0.8691 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23392 ave 23392 max 23392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23392 Ave neighs/atom = 201.655 Neighbor list builds = 220 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333942 -197.89498 -197.89498 -13.510698 0.88497663 24.525298 -65.942368 -197.89498 0 1334000 -197.8953 -197.8953 -1.6842486 -0.56963367 -3.3161585 -1.1669537 -197.8953 0 1334100 -197.89532 -197.89532 0.68412768 0.3758814 1.1439759 0.53252572 -197.89532 0 1334200 -197.89532 -197.89532 -0.17862463 -0.23026216 -0.23059409 -0.075017634 -197.89532 0 1334263 -197.89532 -197.89532 -0.0030864954 -0.0062515891 0.0060522249 -0.0090601222 -197.89532 0 Loop time of 5.64166 on 1 procs for 321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.894982462 -197.895316066 -197.895316066 Force two-norm initial, final = 0.229327 4.11125e-05 Force max component initial, final = 0.21184 2.91079e-05 Final line search alpha, max atom move = 1 2.91079e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0018 | 5.0018 | 5.0018 | 0.0 | 88.66 Neigh | 0.29829 | 0.29829 | 0.29829 | 0.0 | 5.29 Comm | 0.078329 | 0.078329 | 0.078329 | 0.0 | 1.39 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.01 Other | | 0.2624 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23408 ave 23408 max 23408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23408 Ave neighs/atom = 201.793 Neighbor list builds = 76 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 : 1334263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334263 -197.82688 -197.82688 42.936057 -59.797627 -0.52635708 189.13216 -197.82688 0 1334300 -197.82915 -197.82915 0.89279712 5.8634279 -11.11359 7.928553 -197.82915 0 1334400 -197.82934 -197.82934 -0.43469672 -1.084582 -2.5644892 2.344981 -197.82934 0 1334500 -197.82936 -197.82936 0.14217928 -0.50483987 -0.084109529 1.0154873 -197.82936 0 1334600 -197.82936 -197.82936 0.0838074 -0.047187342 -0.014248046 0.31285759 -197.82936 0 1334700 -197.82936 -197.82936 0.073814681 0.10225753 0.041310894 0.077875624 -197.82936 0 1334800 -197.82936 -197.82936 -0.0039059478 0.00018516835 0.0025109471 -0.014413959 -197.82936 0 1334900 -197.82936 -197.82936 -0.0065455643 -0.0074078154 -0.0096952412 -0.0025336363 -197.82936 0 1335000 -197.82936 -197.82936 6.8116665e-06 6.0112369e-05 0.00012835968 -0.00016803705 -197.82936 0 1335013 -197.82936 -197.82936 -9.3163837e-07 9.4898156e-07 -1.7466719e-06 -1.9972248e-06 -197.82936 0 Loop time of 13.1278 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.826881331 -197.829362343 -197.829362343 Force two-norm initial, final = 0.64635 3.49828e-07 Force max component initial, final = 0.607527 8.09837e-08 Final line search alpha, max atom move = 1 8.09837e-08 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.244 | 11.244 | 11.244 | 0.0 | 85.65 Neigh | 0.84396 | 0.84396 | 0.84396 | 0.0 | 6.43 Comm | 0.2283 | 0.2283 | 0.2283 | 0.0 | 1.74 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.01 Other | | 0.8091 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 172 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335013 -197.76698 -197.76698 28.140527 -69.392755 3.8882393 149.9261 -197.76698 0 1335100 -197.76888 -197.76888 0.61783447 4.2378083 1.0814988 -3.4658037 -197.76888 0 1335200 -197.76894 -197.76894 -1.4715722 -1.4796249 -1.6008534 -1.3342381 -197.76894 0 1335300 -197.76895 -197.76895 0.18146642 0.27244054 0.29566629 -0.023707576 -197.76895 0 1335400 -197.76895 -197.76895 -0.052300374 -0.4299322 0.15230865 0.12072243 -197.76895 0 1335500 -197.76895 -197.76895 0.02006435 -0.046128336 0.16501118 -0.058689795 -197.76895 0 1335600 -197.76895 -197.76895 -0.0033024911 0.00039106176 -0.0007599346 -0.0095386004 -197.76895 0 1335700 -197.76895 -197.76895 -0.00041865629 -0.00030361949 3.2839768e-06 -0.00095563336 -197.76895 0 1335800 -197.76895 -197.76895 -0.00013671305 -8.8337756e-05 -0.00011021316 -0.00021158825 -197.76895 0 1335900 -197.76895 -197.76895 -4.807269e-08 -5.0913389e-08 -4.7845798e-08 -4.5458882e-08 -197.76895 0 1336000 -197.76895 -197.76895 -1.7462382e-09 -8.5842396e-10 -2.9926838e-09 -1.3876067e-09 -197.76895 0 1336009 -197.76895 -197.76895 2.0482775e-09 2.7826813e-09 1.2237279e-09 2.1384233e-09 -197.76895 0 Loop time of 17.2915 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.766976798 -197.76894912 -197.76894912 Force two-norm initial, final = 0.53998 1.58099e-11 Force max component initial, final = 0.481734 8.9458e-12 Final line search alpha, max atom move = 1 8.9458e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 86.79 Neigh | 1.0197 | 1.0197 | 1.0197 | 0.0 | 5.90 Comm | 0.39305 | 0.39305 | 0.39305 | 0.0 | 2.27 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.022618 | 0.022618 | 0.022618 | 0.0 | 0.13 Other | | 0.8482 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 208 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336009 -197.71499 -197.71499 21.293848 -68.822075 6.7207883 125.98283 -197.71499 0 1336100 -197.71631 -197.71631 -4.1527966 -9.4243945 -1.4830824 -1.5509131 -197.71631 0 1336200 -197.71633 -197.71633 -0.062086477 -0.045649992 -0.098393185 -0.042216253 -197.71633 0 1336300 -197.71633 -197.71633 0.077699061 0.2831098 0.063467835 -0.11348045 -197.71633 0 1336400 -197.71633 -197.71633 -0.22745424 -0.33242281 -0.089815968 -0.26012395 -197.71633 0 1336500 -197.71633 -197.71633 -0.0011456849 -0.0018739782 -0.00080392163 -0.00075915491 -197.71633 0 1336600 -197.71633 -197.71633 -0.00015345171 0.00077887839 -0.0023896532 0.0011504197 -197.71633 0 1336653 -197.71633 -197.71633 8.5642181e-05 6.727884e-05 0.00013447718 5.5170522e-05 -197.71633 0 Loop time of 10.8874 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.714985746 -197.716327832 -197.716327832 Force two-norm initial, final = 0.469726 5.31937e-07 Force max component initial, final = 0.404908 4.32236e-07 Final line search alpha, max atom move = 1 4.32236e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5744 | 9.5744 | 9.5744 | 0.0 | 87.94 Neigh | 0.44138 | 0.44138 | 0.44138 | 0.0 | 4.05 Comm | 0.28559 | 0.28559 | 0.28559 | 0.0 | 2.62 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.20 Other | | 0.5641 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1336653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336653 -197.6715 -197.6715 8.3412391 -64.913467 -6.763501 96.700685 -197.6715 0 1336700 -197.67233 -197.67233 1.3627651 2.2127307 0.11221297 1.7633518 -197.67233 0 1336800 -197.67237 -197.67237 0.2923106 1.2907561 1.4196528 -1.8334772 -197.67237 0 1336900 -197.67237 -197.67237 0.83212313 1.0118818 1.0104203 0.47406727 -197.67237 0 1337000 -197.67238 -197.67238 0.67537841 0.83704547 0.96902908 0.22006067 -197.67238 0 1337100 -197.67238 -197.67238 -0.24339117 -0.35012596 -0.057303414 -0.32274413 -197.67238 0 1337200 -197.67238 -197.67238 -0.0085274917 -0.047981865 -0.016112447 0.038511837 -197.67238 0 1337300 -197.67238 -197.67238 -0.0055477663 -0.0069020616 0.0057255507 -0.015466788 -197.67238 0 1337400 -197.67238 -197.67238 -0.00015905811 -0.00010229564 -0.00022256675 -0.00015231193 -197.67238 0 1337500 -197.67238 -197.67238 8.0176953e-09 4.9038443e-08 4.0538797e-08 -6.5524154e-08 -197.67238 0 1337518 -197.67238 -197.67238 7.9869141e-07 6.7306045e-07 1.2074307e-06 5.1558305e-07 -197.67238 0 Loop time of 15.1332 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.67149772 -197.672376097 -197.672376097 Force two-norm initial, final = 0.381389 4.75174e-09 Force max component initial, final = 0.310847 3.88145e-09 Final line search alpha, max atom move = 1 3.88145e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.9 | 12.9 | 12.9 | 0.0 | 85.25 Neigh | 0.94339 | 0.94339 | 0.94339 | 0.0 | 6.23 Comm | 0.46359 | 0.46359 | 0.46359 | 0.0 | 3.06 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.14 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 0.8032 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337518 -197.63865 -197.63865 15.287351 -31.952406 -5.998537 83.812996 -197.63865 0 1337600 -197.63922 -197.63922 -0.36884832 -3.8544997 0.66796298 2.0799918 -197.63922 0 1337700 -197.63923 -197.63923 -0.14347494 -0.12145225 0.30305044 -0.61202301 -197.63923 0 1337800 -197.63923 -197.63923 0.031959885 0.15839138 -0.072522716 0.010010992 -197.63923 0 1337900 -197.63923 -197.63923 -0.014310357 0.034647505 -0.030958984 -0.046619592 -197.63923 0 1338000 -197.63923 -197.63923 -0.00071718689 -0.0036442896 0.0022893446 -0.00079661567 -197.63923 0 1338019 -197.63923 -197.63923 -0.00027307052 -0.00016541156 -0.00028906765 -0.00036473237 -197.63923 0 Loop time of 8.62817 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.638646327 -197.639231946 -197.639231946 Force two-norm initial, final = 0.294083 2.32546e-06 Force max component initial, final = 0.269452 1.17252e-06 Final line search alpha, max atom move = 1 1.17252e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6058 | 7.6058 | 7.6058 | 0.0 | 88.15 Neigh | 0.36211 | 0.36211 | 0.36211 | 0.0 | 4.20 Comm | 0.2303 | 0.2303 | 0.2303 | 0.0 | 2.67 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.01 Other | | 0.4286 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338019 -197.61754 -197.61754 6.6692793 -33.689364 -0.13890572 53.836108 -197.61754 0 1338100 -197.61778 -197.61778 -1.1896555 -4.1666995 -1.6712929 2.2690259 -197.61778 0 1338200 -197.61778 -197.61778 0.020041003 -0.07494756 -0.10975814 0.24482871 -197.61778 0 1338300 -197.61778 -197.61778 -0.067423971 -0.12504712 -0.11716296 0.039938177 -197.61778 0 1338400 -197.61778 -197.61778 3.884644e-05 0.00017333277 -0.0017222745 0.0016654811 -197.61778 0 1338500 -197.61778 -197.61778 0.00048635966 0.00049958911 0.00097003395 -1.05441e-05 -197.61778 0 1338600 -197.61778 -197.61778 -0.00018241194 0.00010826725 0.00031733815 -0.00097284121 -197.61778 0 1338700 -197.61778 -197.61778 -8.0809529e-05 0.00030756058 -0.0002050401 -0.00034494907 -197.61778 0 1338789 -197.61778 -197.61778 1.5001318e-05 -3.9319571e-05 0.00018905978 -0.00010473626 -197.61778 0 Loop time of 12.745 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 = -197.617541431 -197.617780308 -197.617780308 Force two-norm initial, final = 0.207287 7.10705e-07 Force max component initial, final = 0.173106 6.07923e-07 Final line search alpha, max atom move = 1 6.07923e-07 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 91.38 Neigh | 0.14767 | 0.14767 | 0.14767 | 0.0 | 1.16 Comm | 0.23574 | 0.23574 | 0.23574 | 0.0 | 1.85 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.17 Other | | 0.6927 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1338789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338789 -197.60808 -197.60808 7.2217286 -12.152385 1.0336031 32.783968 -197.60808 0 1338800 -197.60813 -197.60813 0.24061476 0.73343762 0.37848621 -0.39007955 -197.60813 0 1338900 -197.60814 -197.60814 0.29248999 0.31792006 0.032665777 0.52688413 -197.60814 0 1339000 -197.60815 -197.60815 -0.09026334 -0.15883992 -0.13762211 0.025672006 -197.60815 0 1339100 -197.60815 -197.60815 0.055626695 0.022563999 0.066237462 0.078078624 -197.60815 0 1339200 -197.60815 -197.60815 0.0421429 0.039199436 0.064683788 0.022545476 -197.60815 0 1339286 -197.60815 -197.60815 4.6783678e-05 5.0929182e-05 4.3685628e-05 4.5736223e-05 -197.60815 0 Loop time of 8.31654 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.608078441 -197.608145612 -197.608145612 Force two-norm initial, final = 0.11379 4.00441e-07 Force max component initial, final = 0.105421 1.63784e-07 Final line search alpha, max atom move = 1 1.63784e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5237 | 7.5237 | 7.5237 | 0.0 | 90.47 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 1.75 Comm | 0.14505 | 0.14505 | 0.14505 | 0.0 | 1.74 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.5007 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1339286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339286 -197.611 -197.611 10.329579 8.6574913 6.2657212 16.065526 -197.611 0 1339300 -197.611 -197.611 0.6119118 1.0447619 -3.7548435 4.5458171 -197.611 0 1339400 -197.61101 -197.61101 -0.53001162 0.010442226 -0.89040848 -0.71006861 -197.61101 0 1339500 -197.61101 -197.61101 -0.00015011964 -0.026017476 0.010446138 0.015120979 -197.61101 0 1339600 -197.61101 -197.61101 -0.0048119836 -0.010524813 0.0004421666 -0.0043533046 -197.61101 0 1339700 -197.61101 -197.61101 0.00018867463 0.00027502538 8.5534555e-05 0.00020546395 -197.61101 0 1339731 -197.61101 -197.61101 -9.3106345e-07 -2.9835043e-06 -1.5023675e-06 1.6926815e-06 -197.61101 0 Loop time of 7.30116 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.610998252 -197.611009217 -197.611009217 Force two-norm initial, final = 0.0622297 1.41017e-08 Force max component initial, final = 0.0516635 9.59476e-09 Final line search alpha, max atom move = 1 9.59476e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6901 | 6.6901 | 6.6901 | 0.0 | 91.63 Neigh | 0.0415 | 0.0415 | 0.0415 | 0.0 | 0.57 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 1.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.4279 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 1339731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339731 -197.626 -197.626 4.639831 28.885274 5.1799786 -20.14576 -197.626 0 1339800 -197.62608 -197.62608 -0.26797283 -0.16332454 -0.69860794 0.058013984 -197.62608 0 1339900 -197.62608 -197.62608 0.53611145 0.020122806 0.50227158 1.08594 -197.62608 0 1340000 -197.62608 -197.62608 0.53589391 0.51976222 0.62426455 0.46365495 -197.62608 0 1340100 -197.62608 -197.62608 0.34906574 0.58502737 0.59689997 -0.13473012 -197.62608 0 1340200 -197.62608 -197.62608 0.11732769 0.30254605 0.23343127 -0.18399426 -197.62608 0 1340300 -197.62608 -197.62608 0.051687685 -0.036617822 -0.024688972 0.21636985 -197.62608 0 1340400 -197.62608 -197.62608 -0.015596337 -0.0031298825 -0.046260626 0.0026014989 -197.62608 0 1340500 -197.62608 -197.62608 -0.022626286 -0.044006434 -0.01298183 -0.010890592 -197.62608 0 1340575 -197.62608 -197.62608 -0.0027240708 -0.0032593532 -0.0025031338 -0.0024097255 -197.62608 0 Loop time of 13.8473 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.626000951 -197.626084097 -197.626084097 Force two-norm initial, final = 0.116461 1.62752e-05 Force max component initial, final = 0.0928951 1.04814e-05 Final line search alpha, max atom move = 1 1.04814e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.876 | 12.876 | 12.876 | 0.0 | 92.99 Neigh | 0.17135 | 0.17135 | 0.17135 | 0.0 | 1.24 Comm | 0.21823 | 0.21823 | 0.21823 | 0.0 | 1.58 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 0.01 Other | | 0.5793 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 1340575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340575 -197.65251 -197.65251 -6.6729555 30.374977 -1.2616602 -49.132184 -197.65251 0 1340600 -197.65276 -197.65276 -0.19465255 -1.4443129 0.015253179 0.8451021 -197.65276 0 1340700 -197.65279 -197.65279 3.0912699 2.3305192 4.3873298 2.5559606 -197.65279 0 1340800 -197.6528 -197.6528 0.25969326 0.099411082 0.62917758 0.050491124 -197.6528 0 1340900 -197.6528 -197.6528 -0.081687389 -0.071064911 0.011980077 -0.18597733 -197.6528 0 1341000 -197.6528 -197.6528 0.0035968301 0.0027791498 0.0036246474 0.0043866932 -197.6528 0 1341100 -197.6528 -197.6528 3.1616256e-05 -0.00033795663 0.00013842553 0.00029437986 -197.6528 0 1341102 -197.6528 -197.6528 0.00058422563 0.00057681849 0.00068889089 0.0004869675 -197.6528 0 Loop time of 8.87623 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652512149 -197.652796431 -197.652796431 Force two-norm initial, final = 0.189882 3.37339e-06 Force max component initial, final = 0.158012 2.21546e-06 Final line search alpha, max atom move = 1 2.21546e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8795 | 7.8795 | 7.8795 | 0.0 | 88.77 Neigh | 0.24316 | 0.24316 | 0.24316 | 0.0 | 2.74 Comm | 0.25037 | 0.25037 | 0.25037 | 0.0 | 2.82 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.5018 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 1341102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341102 -197.68885 -197.68885 -16.749776 39.975361 -1.2261017 -88.998587 -197.68885 0 1341200 -197.68947 -197.68947 -0.28571528 1.804001 -3.5076004 0.84645356 -197.68947 0 1341300 -197.6895 -197.6895 -0.12197157 -0.12439739 0.21369308 -0.45521039 -197.6895 0 1341400 -197.6895 -197.6895 -0.059623658 -0.076372751 -0.063324054 -0.039174169 -197.6895 0 1341500 -197.6895 -197.6895 0.020623272 -0.030594053 0.038251274 0.054212595 -197.6895 0 1341600 -197.6895 -197.6895 0.0022699315 -0.0049642844 0.030751259 -0.01897718 -197.6895 0 1341700 -197.6895 -197.6895 -0.0017967405 -0.0015582516 0.0027017804 -0.0065337502 -197.6895 0 1341800 -197.6895 -197.6895 -0.00036904456 -0.0010583143 -0.00038045508 0.00033163574 -197.6895 0 1341862 -197.6895 -197.6895 0.0023063268 0.0024409248 0.0025073636 0.0019706918 -197.6895 0 Loop time of 13.0008 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.688853795 -197.689499467 -197.689499467 Force two-norm initial, final = 0.318904 1.36302e-05 Force max component initial, final = 0.286207 8.06263e-06 Final line search alpha, max atom move = 1 8.06263e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 87.99 Neigh | 0.59242 | 0.59242 | 0.59242 | 0.0 | 4.56 Comm | 0.21732 | 0.21732 | 0.21732 | 0.0 | 1.67 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.01 Other | | 0.7493 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341862 -197.73416 -197.73416 -20.286906 50.895499 -0.73778578 -111.01843 -197.73416 0 1341900 -197.73513 -197.73513 2.4292527 2.1631309 2.5251031 2.5995242 -197.73513 0 1342000 -197.73519 -197.73519 -0.39176859 -0.55531895 -1.3786084 0.75862159 -197.73519 0 1342100 -197.73519 -197.73519 0.054768233 0.016361764 0.07601171 0.071931226 -197.73519 0 1342200 -197.73519 -197.73519 0.17937438 -0.086976379 0.24454761 0.38055191 -197.73519 0 1342300 -197.73519 -197.73519 -0.0001179003 -0.00058783506 -4.9307589e-05 0.00028344175 -197.73519 0 1342400 -197.73519 -197.73519 -2.2822757e-05 -4.1903489e-05 -5.4524307e-05 2.7959525e-05 -197.73519 0 1342500 -197.73519 -197.73519 -2.3015855e-07 -2.6840988e-07 -2.2571028e-07 -1.9635548e-07 -197.73519 0 1342600 -197.73519 -197.73519 2.2082543e-08 1.172194e-08 2.6932901e-08 2.759279e-08 -197.73519 0 1342700 -197.73519 -197.73519 2.8171922e-10 2.2296594e-09 -1.4668293e-09 8.2327539e-11 -197.73519 0 1342726 -197.73519 -197.73519 -3.6675733e-10 3.3335714e-11 -1.3852574e-09 2.5164972e-10 -197.73519 0 Loop time of 14.5463 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.73415932 -197.735190717 -197.735190717 Force two-norm initial, final = 0.399203 5.57e-12 Force max component initial, final = 0.356971 4.45374e-12 Final line search alpha, max atom move = 1 4.45374e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 89.69 Neigh | 0.39733 | 0.39733 | 0.39733 | 0.0 | 2.73 Comm | 0.3262 | 0.3262 | 0.3262 | 0.0 | 2.24 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.01 Other | | 0.7736 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1342726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342726 -197.78713 -197.78713 -35.286372 53.473656 -13.972871 -145.3599 -197.78713 0 1342800 -197.78871 -197.78871 -2.1956026 -5.9156101 -4.4407563 3.7695586 -197.78871 0 1342900 -197.78877 -197.78877 -0.18495661 -0.70189628 -0.12139217 0.26841862 -197.78877 0 1343000 -197.78879 -197.78879 -0.65345456 -0.70357752 -0.20313124 -1.0536549 -197.78879 0 1343100 -197.78879 -197.78879 0.6253922 0.90862338 0.51745128 0.45010194 -197.78879 0 1343200 -197.78879 -197.78879 -0.042683246 -0.11765712 -0.082234794 0.071842178 -197.78879 0 1343300 -197.78879 -197.78879 -0.19369631 -0.1801177 -0.18624415 -0.21472709 -197.78879 0 1343400 -197.78879 -197.78879 0.02885745 0.033049668 0.025487926 0.028034755 -197.78879 0 1343500 -197.78879 -197.78879 0.00016926368 0.00018869754 8.403961e-05 0.00023505388 -197.78879 0 1343600 -197.78879 -197.78879 6.88346e-06 -2.1134877e-05 2.9713979e-05 1.2071278e-05 -197.78879 0 1343644 -197.78879 -197.78879 -4.8184953e-08 -4.2114895e-07 -7.6432601e-07 1.0409201e-06 -197.78879 0 Loop time of 15.8972 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 = -197.787134749 -197.788788423 -197.788788423 Force two-norm initial, final = 0.507477 4.7652e-09 Force max component initial, final = 0.467317 3.34671e-09 Final line search alpha, max atom move = 1 3.34671e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.969 | 13.969 | 13.969 | 0.0 | 87.87 Neigh | 0.87247 | 0.87247 | 0.87247 | 0.0 | 5.49 Comm | 0.26987 | 0.26987 | 0.26987 | 0.0 | 1.70 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0021226 | 0.0021226 | 0.0021226 | 0.0 | 0.01 Other | | 0.7832 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 182 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343644 -197.84773 -197.84773 -35.499575 67.610871 4.4704122 -178.58001 -197.84773 0 1343700 -197.84977 -197.84977 10.565285 10.477765 13.46792 7.7501686 -197.84977 0 1343800 -197.84989 -197.84989 4.2122116 3.6123739 2.1718169 6.8524442 -197.84989 0 1343900 -197.84992 -197.84992 -0.84480763 -2.2080704 -2.1626838 1.8363313 -197.84992 0 1344000 -197.84993 -197.84993 -0.012166939 0.46929791 0.5120656 -1.0178643 -197.84993 0 1344100 -197.84993 -197.84993 0.039564177 0.043497193 0.15477527 -0.079579935 -197.84993 0 1344200 -197.84993 -197.84993 -0.012890311 -0.0055221865 -0.018261855 -0.014886892 -197.84993 0 1344300 -197.84993 -197.84993 -0.00095222563 -0.0022075495 -0.0012320568 0.00058292938 -197.84993 0 1344400 -197.84993 -197.84993 -0.00018133607 -0.0014806217 0.00081972055 0.00011689291 -197.84993 0 1344500 -197.84993 -197.84993 -5.4145145e-05 -0.00011602813 -4.4859228e-05 -1.5480792e-06 -197.84993 0 1344508 -197.84993 -197.84993 6.2676689e-06 2.3279506e-06 7.4226649e-06 9.0523914e-06 -197.84993 0 Loop time of 16.4684 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.84773304 -197.849931338 -197.849931338 Force two-norm initial, final = 0.621375 4.70612e-08 Force max component initial, final = 0.573934 2.90994e-08 Final line search alpha, max atom move = 1 2.90994e-08 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.915 | 12.915 | 12.915 | 0.0 | 78.42 Neigh | 2.2213 | 2.2213 | 2.2213 | 0.0 | 13.49 Comm | 0.27915 | 0.27915 | 0.27915 | 0.0 | 1.70 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.022428 | 0.022428 | 0.022428 | 0.0 | 0.14 Other | | 1.03 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 Neighbor list builds = 456 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344508 -197.91317 -197.91317 -43.354909 48.570555 -4.1370162 -174.49827 -197.91317 0 1344600 -197.91554 -197.91554 -2.105394 -1.9179994 -4.0047661 -0.39341666 -197.91554 0 1344700 -197.9156 -197.9156 -0.043711006 0.099768201 0.0073564098 -0.23825763 -197.9156 0 1344800 -197.9156 -197.9156 0.24921891 -0.007880542 0.083873075 0.67166419 -197.9156 0 1344900 -197.9156 -197.9156 0.0024489826 0.033000805 -0.013095879 -0.012557978 -197.9156 0 1345000 -197.9156 -197.9156 -0.0035987309 0.012959451 -0.032754668 0.008999024 -197.9156 0 1345100 -197.9156 -197.9156 0.0011656971 0.0012791869 0.0011480571 0.0010698472 -197.9156 0 1345200 -197.9156 -197.9156 -0.0015247386 0.0043832057 -0.003169801 -0.0057876205 -197.9156 0 1345300 -197.9156 -197.9156 7.6627581e-08 2.6766106e-08 9.1252435e-08 1.118642e-07 -197.9156 0 1345400 -197.9156 -197.9156 9.4460388e-08 1.2836016e-07 1.2612553e-07 2.889547e-08 -197.9156 0 1345438 -197.9156 -197.9156 1.8110454e-08 3.0503419e-08 3.1486218e-08 -7.6582751e-09 -197.9156 0 Loop time of 16.0345 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91317049 -197.915600089 -197.915600089 Force two-norm initial, final = 0.59125 1.66274e-10 Force max component initial, final = 0.560656 1.01138e-10 Final line search alpha, max atom move = 1 1.01138e-10 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.977 | 13.977 | 13.977 | 0.0 | 87.17 Neigh | 0.78561 | 0.78561 | 0.78561 | 0.0 | 4.90 Comm | 0.30551 | 0.30551 | 0.30551 | 0.0 | 1.91 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.01 Other | | 0.9636 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23361 ave 23361 max 23361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23361 Ave neighs/atom = 201.388 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345438 -197.98 -197.98 -31.6667 55.997302 3.1867874 -154.18419 -197.98 0 1345500 -197.98207 -197.98207 1.9995235 8.0505105 8.1474796 -10.19942 -197.98207 0 1345600 -197.98215 -197.98215 0.045934087 -0.48361632 -0.081473997 0.70289258 -197.98215 0 1345700 -197.98216 -197.98216 -0.065177998 -0.0304167 -0.075962797 -0.089154495 -197.98216 0 1345800 -197.98216 -197.98216 -0.0010828616 -0.0022129266 -0.045689855 0.044654197 -197.98216 0 1345900 -197.98216 -197.98216 0.039918508 0.097945995 0.01007515 0.011734379 -197.98216 0 1346000 -197.98216 -197.98216 0.012744516 0.014596759 0.0029567146 0.020680073 -197.98216 0 1346075 -197.98216 -197.98216 0.005184828 0.0057342522 0.0086473886 0.0011728432 -197.98216 0 Loop time of 11.2005 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.979999208 -197.982157162 -197.982157162 Force two-norm initial, final = 0.53672 3.43724e-05 Force max component initial, final = 0.495225 2.777e-05 Final line search alpha, max atom move = 1 2.777e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5523 | 9.5523 | 9.5523 | 0.0 | 85.28 Neigh | 0.77224 | 0.77224 | 0.77224 | 0.0 | 6.89 Comm | 0.24554 | 0.24554 | 0.24554 | 0.0 | 2.19 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.6288 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 153 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346075 -198.04357 -198.04357 -36.153489 49.927733 7.8295126 -166.21771 -198.04357 0 1346100 -198.04553 -198.04553 -2.284241 -5.3920471 1.537123 -2.9977989 -198.04553 0 1346200 -198.04572 -198.04572 -7.9955247 -1.9495908 -8.1023196 -13.934664 -198.04572 0 1346300 -198.04577 -198.04577 -1.2816247 0.033486639 -2.7182253 -1.1601354 -198.04577 0 1346400 -198.04577 -198.04577 -0.18671494 0.11156063 -0.53351845 -0.13818699 -198.04577 0 1346500 -198.04577 -198.04577 -0.11146247 0.34888974 -0.53807945 -0.14519771 -198.04577 0 1346600 -198.04577 -198.04577 0.34251046 0.15637042 0.39456531 0.47659565 -198.04577 0 1346700 -198.04577 -198.04577 -0.026209598 -0.051567668 0.020072754 -0.047133881 -198.04577 0 1346800 -198.04577 -198.04577 0.04411041 0.033690692 0.058067891 0.040572648 -198.04577 0 1346900 -198.04577 -198.04577 -0.0002972037 -0.00093385172 -0.00090251565 0.00094475627 -198.04577 0 1347000 -198.04577 -198.04577 -6.4730119e-06 -1.0273209e-05 -2.058625e-05 1.1440424e-05 -198.04577 0 1347100 -198.04577 -198.04577 -3.3486673e-07 -1.1016935e-06 -2.7514725e-07 3.722406e-07 -198.04577 0 1347123 -198.04577 -198.04577 -2.316211e-07 -3.3576176e-06 -9.1363479e-07 3.5763891e-06 -198.04577 0 Loop time of 18.2307 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.043574995 -198.045770921 -198.045770921 Force two-norm initial, final = 0.566406 2.17449e-08 Force max component initial, final = 0.533753 1.14869e-08 Final line search alpha, max atom move = 1 1.14869e-08 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.797 | 15.797 | 15.797 | 0.0 | 86.65 Neigh | 0.93935 | 0.93935 | 0.93935 | 0.0 | 5.15 Comm | 0.51765 | 0.51765 | 0.51765 | 0.0 | 2.84 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.12 Other | | 0.9537 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 208 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347123 -198.10034 -198.10034 -26.861643 44.923949 17.089939 -142.59882 -198.10034 0 1347200 -198.102 -198.102 2.6509926 -0.24844158 2.8771162 5.3243032 -198.102 0 1347300 -198.10204 -198.10204 -0.14175307 0.23947399 -1.4144943 0.74976106 -198.10204 0 1347400 -198.10205 -198.10205 0.77673259 -0.20712439 0.55298553 1.9843366 -198.10205 0 1347500 -198.10205 -198.10205 0.025805053 -0.0094251712 0.14018028 -0.053339947 -198.10205 0 1347600 -198.10205 -198.10205 0.00096642841 -0.0021245107 0.0035125346 0.0015112613 -198.10205 0 1347693 -198.10205 -198.10205 -6.0822278e-05 -3.0616319e-05 -6.9758755e-05 -8.2091761e-05 -198.10205 0 Loop time of 10.0416 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1003431 -198.102048089 -198.102048089 Force two-norm initial, final = 0.490735 4.11222e-07 Force max component initial, final = 0.457794 2.63606e-07 Final line search alpha, max atom move = 1 2.63606e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5772 | 8.5772 | 8.5772 | 0.0 | 85.42 Neigh | 0.68883 | 0.68883 | 0.68883 | 0.0 | 6.86 Comm | 0.21283 | 0.21283 | 0.21283 | 0.0 | 2.12 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.01 Other | | 0.5612 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 141 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347693 -198.14615 -198.14615 -13.170571 31.952403 24.458683 -95.922799 -198.14615 0 1347700 -198.14676 -198.14676 10.459365 4.6753748 11.005418 15.697304 -198.14676 0 1347800 -198.14708 -198.14708 -5.4808366 -3.0635607 -7.5897657 -5.7891835 -198.14708 0 1347900 -198.14712 -198.14712 -0.95759396 0.50939597 -0.53401961 -2.8481582 -198.14712 0 1348000 -198.14713 -198.14713 0.3358493 0.32798952 0.2197139 0.45984449 -198.14713 0 1348100 -198.14714 -198.14714 -0.0070755165 0.31961565 -0.028775107 -0.31206709 -198.14714 0 1348200 -198.14714 -198.14714 -0.33180968 -0.43305002 -0.44921424 -0.11316479 -198.14714 0 1348300 -198.14714 -198.14714 -0.0081644309 -0.098919865 0.10478148 -0.030354913 -198.14714 0 1348400 -198.14714 -198.14714 0.050113162 0.24380941 0.18870771 -0.28217763 -198.14714 0 1348500 -198.14714 -198.14714 -0.0030526763 -0.013756738 -0.0079706681 0.012569377 -198.14714 0 1348600 -198.14714 -198.14714 0.00062113331 0.0020673359 0.005809404 -0.0060133399 -198.14714 0 1348700 -198.14714 -198.14714 0.0014762259 0.00043853043 0.0011314076 0.0028587397 -198.14714 0 1348800 -198.14714 -198.14714 2.2792321e-07 2.6788805e-05 -2.951493e-05 3.4098944e-06 -198.14714 0 1348900 -198.14714 -198.14714 -3.0317895e-10 2.3947171e-09 2.1248947e-09 -5.4291487e-09 -198.14714 0 1348907 -198.14714 -198.14714 -4.9130279e-09 -5.9925325e-09 -6.0824473e-09 -2.6641038e-09 -198.14714 0 Loop time of 21.4764 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.146151144 -198.147137726 -198.147137726 Force two-norm initial, final = 0.340659 4.09175e-11 Force max component initial, final = 0.30789 1.95199e-11 Final line search alpha, max atom move = 1 1.95199e-11 Iterations, force evaluations = 1214 2427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.095 | 18.095 | 18.095 | 0.0 | 84.26 Neigh | 1.5827 | 1.5827 | 1.5827 | 0.0 | 7.37 Comm | 0.53823 | 0.53823 | 0.53823 | 0.0 | 2.51 Output | 0.016741 | 0.016741 | 0.016741 | 0.0 | 0.08 Modify | 0.0026646 | 0.0026646 | 0.0026646 | 0.0 | 0.01 Other | | 1.241 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 317 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348907 -198.17717 -198.17717 -6.9819893 11.456092 30.640041 -63.0421 -198.17717 0 1349000 -198.17756 -198.17756 -1.1096433 -2.3404712 2.5553221 -3.5437808 -198.17756 0 1349100 -198.17759 -198.17759 0.090028676 -1.1042965 -0.14164419 1.5160267 -198.17759 0 1349200 -198.17759 -198.17759 -0.31530243 -0.34719269 -0.24846911 -0.35024549 -198.17759 0 1349300 -198.17759 -198.17759 0.00016427227 0.0015945768 -0.0011868005 8.5040469e-05 -198.17759 0 1349400 -198.17759 -198.17759 0.0011568233 0.0011546037 0.0013315018 0.00098436449 -198.17759 0 1349488 -198.17759 -198.17759 3.7698924e-07 -3.8378624e-07 1.6742672e-06 -1.5951326e-07 -198.17759 0 Loop time of 10.5966 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177171619 -198.177594087 -198.177594087 Force two-norm initial, final = 0.232507 3.44137e-08 Force max component initial, final = 0.202324 8.85771e-09 Final line search alpha, max atom move = 1 8.85771e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8947 | 8.8947 | 8.8947 | 0.0 | 83.94 Neigh | 0.84131 | 0.84131 | 0.84131 | 0.0 | 7.94 Comm | 0.34033 | 0.34033 | 0.34033 | 0.0 | 3.21 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.5188 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 Neighbor list builds = 209 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349488 -198.19152 -198.19152 -12.074194 -20.271144 27.299869 -43.251306 -198.19152 0 1349500 -198.19163 -198.19163 -4.1836318 2.5733631 -17.285235 2.1609766 -198.19163 0 1349600 -198.19167 -198.19167 1.333101 2.8869198 0.93342914 0.17895419 -198.19167 0 1349700 -198.19167 -198.19167 0.045962021 0.16868993 0.039351619 -0.070155483 -198.19167 0 1349800 -198.19167 -198.19167 0.0091171356 0.0092016418 -0.0039373726 0.022087138 -198.19167 0 1349900 -198.19167 -198.19167 0.0019914421 0.0039056954 0.0049697826 -0.0029011517 -198.19167 0 Loop time of 7.11027 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191521901 -198.191668678 -198.191668678 Force two-norm initial, final = 0.178104 2.55813e-05 Force max component initial, final = 0.138802 1.59458e-05 Final line search alpha, max atom move = 1 1.59458e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2726 | 6.2726 | 6.2726 | 0.0 | 88.22 Neigh | 0.36418 | 0.36418 | 0.36418 | 0.0 | 5.12 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 2.07 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.3249 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349900 -198.18972 -198.18972 -17.499575 -55.413987 12.426495 -9.5112344 -198.18972 0 1350000 -198.18977 -198.18977 -0.80294321 -1.880093 -1.5299411 1.0012045 -198.18977 0 1350100 -198.18977 -198.18977 0.11826027 0.1806508 -0.25777336 0.43190335 -198.18977 0 1350200 -198.18977 -198.18977 0.12106148 0.18702826 0.098587038 0.077569138 -198.18977 0 1350300 -198.18977 -198.18977 0.21051491 0.09921003 0.25758072 0.27475397 -198.18977 0 1350400 -198.18977 -198.18977 0.0024097837 -0.0032929587 0.0086605992 0.0018617106 -198.18977 0 1350500 -198.18977 -198.18977 0.032216363 0.02404918 0.05502616 0.01757375 -198.18977 0 1350600 -198.18977 -198.18977 0.00019728134 -0.00014665889 0.00011114386 0.00062735903 -198.18977 0 1350700 -198.18977 -198.18977 5.2251539e-06 4.1750446e-06 6.7806374e-06 4.7197796e-06 -198.18977 0 1350800 -198.18977 -198.18977 1.4982644e-07 5.6090444e-08 -2.0516517e-07 5.9855404e-07 -198.18977 0 1350900 -198.18977 -198.18977 6.1011224e-08 -3.0021494e-08 1.3836615e-07 7.4689014e-08 -198.18977 0 1351000 -198.18977 -198.18977 -1.8607877e-08 -2.3200912e-08 3.1812646e-08 -6.4435365e-08 -198.18977 0 1351043 -198.18977 -198.18977 1.4407638e-09 2.687547e-09 9.5346072e-11 1.5393984e-09 -198.18977 0 Loop time of 18.8033 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189716478 -198.1897699 -198.1897699 Force two-norm initial, final = 0.185026 1.87495e-11 Force max component initial, final = 0.177821 8.62506e-12 Final line search alpha, max atom move = 1 8.62506e-12 Iterations, force evaluations = 1143 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.287 | 17.287 | 17.287 | 0.0 | 91.94 Neigh | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.71 Comm | 0.35907 | 0.35907 | 0.35907 | 0.0 | 1.91 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.022908 | 0.022908 | 0.022908 | 0.0 | 0.12 Other | | 0.9996 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 1351043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351043 -198.17312 -198.17312 6.8596501 -56.825287 39.140772 38.263465 -198.17312 0 1351100 -198.1733 -198.1733 0.53323229 1.3943053 0.3560867 -0.1506951 -198.1733 0 1351200 -198.17331 -198.17331 -0.15099033 -0.264863 -0.14816477 -0.039943215 -198.17331 0 1351300 -198.17331 -198.17331 0.013791946 -0.028911266 0.01139672 0.058890385 -198.17331 0 1351400 -198.17331 -198.17331 -0.00059501978 -0.0038852416 0.0070130002 -0.004912818 -198.17331 0 1351428 -198.17331 -198.17331 -0.0042485886 -0.0055198006 -0.0033714885 -0.0038544767 -198.17331 0 Loop time of 6.52553 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17312057 -198.173307969 -198.173307969 Force two-norm initial, final = 0.254629 4.16873e-05 Force max component initial, final = 0.182331 1.77164e-05 Final line search alpha, max atom move = 1 1.77164e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8653 | 5.8653 | 5.8653 | 0.0 | 89.88 Neigh | 0.19449 | 0.19449 | 0.19449 | 0.0 | 2.98 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 2.71 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.01 Other | | 0.2879 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 1351428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351428 -198.14425 -198.14425 12.460038 -69.391043 40.946509 65.824646 -198.14425 0 1351500 -198.1447 -198.1447 0.5052448 0.52184011 0.43752687 0.55636743 -198.1447 0 1351600 -198.14471 -198.14471 -0.46657477 -0.55575828 -0.78149475 -0.06247127 -198.14471 0 1351700 -198.14471 -198.14471 -0.050645236 0.21143407 0.076854174 -0.44022395 -198.14471 0 1351800 -198.14471 -198.14471 -0.0011194297 -0.00024144305 0.00034930724 -0.0034661532 -198.14471 0 1351900 -198.14471 -198.14471 0.0010430317 -0.0013526371 0.0017717816 0.0027099505 -198.14471 0 1352000 -198.14471 -198.14471 0.00025448184 0.00065534649 8.0843174e-05 2.7255851e-05 -198.14471 0 1352100 -198.14471 -198.14471 0.00014628975 0.00019240304 0.00011352095 0.00013294527 -198.14471 0 1352127 -198.14471 -198.14471 -1.6210387e-05 3.6084236e-06 -0.00011202759 5.9788004e-05 -198.14471 0 Loop time of 11.8871 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.144247105 -198.144708694 -198.144708694 Force two-norm initial, final = 0.336902 4.17342e-07 Force max component initial, final = 0.222659 3.59426e-07 Final line search alpha, max atom move = 1 3.59426e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 89.45 Neigh | 0.41553 | 0.41553 | 0.41553 | 0.0 | 3.50 Comm | 0.37388 | 0.37388 | 0.37388 | 0.0 | 3.15 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.01 Other | | 0.463 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 86 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 : 1352127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352127 -198.10744 -198.10744 10.177121 -88.294397 40.635465 78.190294 -198.10744 0 1352200 -198.10809 -198.10809 3.2138558 6.4619408 0.72721525 2.4524115 -198.10809 0 1352300 -198.10811 -198.10811 -0.23640702 -0.58912251 -0.77083583 0.65073728 -198.10811 0 1352400 -198.10811 -198.10811 0.027785495 0.073621563 0.091425724 -0.081690803 -198.10811 0 1352500 -198.10811 -198.10811 -0.060222306 -0.063479394 -0.12924381 0.012056286 -198.10811 0 1352600 -198.10811 -198.10811 0.0049480538 0.00082178857 0.0087019004 0.0053204725 -198.10811 0 1352693 -198.10811 -198.10811 -0.00046554879 -7.2773268e-05 0.00075814721 -0.0020820203 -198.10811 0 Loop time of 9.83418 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107437875 -198.108106802 -198.108106802 Force two-norm initial, final = 0.404244 7.84618e-06 Force max component initial, final = 0.283338 6.68015e-06 Final line search alpha, max atom move = 1 6.68015e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6377 | 8.6377 | 8.6377 | 0.0 | 87.83 Neigh | 0.4807 | 0.4807 | 0.4807 | 0.0 | 4.89 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 2.01 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.43 Other | | 0.4757 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1352693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352693 -198.06695 -198.06695 12.026849 -89.884177 38.534428 87.430294 -198.06695 0 1352700 -198.0675 -198.0675 1.8179116 8.0905505 1.0725005 -3.7093161 -198.0675 0 1352800 -198.06772 -198.06772 3.9528986 3.3347598 3.2271983 5.2967377 -198.06772 0 1352900 -198.06774 -198.06774 -0.35498637 -0.21205721 -0.41090427 -0.44199762 -198.06774 0 1353000 -198.06775 -198.06775 0.0092795732 0.044923225 0.15142314 -0.16850764 -198.06775 0 1353100 -198.06775 -198.06775 -0.16444928 -0.087668818 -0.19542903 -0.21025 -198.06775 0 1353200 -198.06775 -198.06775 0.0041355059 0.0034346383 0.0062078578 0.0027640217 -198.06775 0 1353300 -198.06775 -198.06775 -0.00046367646 0.00059428138 0.0011969096 -0.0031822203 -198.06775 0 1353400 -198.06775 -198.06775 -1.0794758e-05 -1.0871882e-05 -1.0758194e-05 -1.0754198e-05 -198.06775 0 1353416 -198.06775 -198.06775 -1.7038292e-06 -1.7551054e-06 -8.4739796e-07 -2.5089843e-06 -198.06775 0 Loop time of 12.6877 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.066950746 -198.067745808 -198.067745808 Force two-norm initial, final = 0.425555 2.95646e-08 Force max component initial, final = 0.288459 8.05057e-09 Final line search alpha, max atom move = 0.5 4.02529e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 86.04 Neigh | 0.82737 | 0.82737 | 0.82737 | 0.0 | 6.52 Comm | 0.24226 | 0.24226 | 0.24226 | 0.0 | 1.91 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.17 Other | | 0.6792 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353416 -198.02679 -198.02679 24.126265 -61.332788 37.878014 95.833568 -198.02679 0 1353500 -198.02764 -198.02764 0.17780967 -0.26898072 0.065130255 0.73727947 -198.02764 0 1353600 -198.02765 -198.02765 -0.33749356 0.005771117 -0.39741365 -0.62083814 -198.02765 0 1353700 -198.02765 -198.02765 -0.070946493 -0.020150986 -0.068536092 -0.1241524 -198.02765 0 1353800 -198.02765 -198.02765 0.00039986324 0.0035077633 -0.0016575959 -0.00065057773 -198.02765 0 1353900 -198.02765 -198.02765 -7.9283877e-05 -5.2220513e-05 -9.7692225e-05 -8.7938891e-05 -198.02765 0 1354000 -198.02765 -198.02765 -9.3075367e-06 -1.7017803e-05 1.7117799e-05 -2.8022606e-05 -198.02765 0 1354100 -198.02765 -198.02765 -2.4445561e-07 -6.1141582e-07 -4.0328134e-07 2.8133033e-07 -198.02765 0 1354103 -198.02765 -198.02765 4.2800576e-07 5.4077779e-07 4.5694574e-07 2.8629373e-07 -198.02765 0 Loop time of 11.7157 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.026791224 -198.027652008 -198.027652008 Force two-norm initial, final = 0.390185 2.62094e-09 Force max component initial, final = 0.307578 1.73635e-09 Final line search alpha, max atom move = 1 1.73635e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 90.68 Neigh | 0.40051 | 0.40051 | 0.40051 | 0.0 | 3.42 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 1.32 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.042252 | 0.042252 | 0.042252 | 0.0 | 0.36 Other | | 0.494 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 1354103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354103 -197.99039 -197.99039 16.563708 -66.310121 29.39367 86.607574 -197.99039 0 1354200 -197.9911 -197.9911 -3.023831 -1.4422272 -4.3929157 -3.2363502 -197.9911 0 1354300 -197.99111 -197.99111 0.61642519 0.86736697 0.59677052 0.38513807 -197.99111 0 1354400 -197.99111 -197.99111 0.22720969 0.23420405 0.15800756 0.28941747 -197.99111 0 1354500 -197.99111 -197.99111 -0.030753099 0.015405546 -0.25783471 0.15016987 -197.99111 0 1354600 -197.99111 -197.99111 -0.00049780905 0.005125772 -0.0046062684 -0.0020129308 -197.99111 0 1354700 -197.99111 -197.99111 -5.7024723e-05 0.0002765555 -0.00015991314 -0.00028771652 -197.99111 0 1354800 -197.99111 -197.99111 -1.7854901e-05 -4.0135615e-06 -3.1499657e-05 -1.8051484e-05 -197.99111 0 1354849 -197.99111 -197.99111 6.5017671e-09 1.9927444e-06 2.1280455e-06 -4.1012846e-06 -197.99111 0 Loop time of 12.5144 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.990390943 -197.991111695 -197.991111695 Force two-norm initial, final = 0.367171 1.65527e-08 Force max component initial, final = 0.278021 1.31644e-08 Final line search alpha, max atom move = 1 1.31644e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 90.25 Neigh | 0.20197 | 0.20197 | 0.20197 | 0.0 | 1.61 Comm | 0.30984 | 0.30984 | 0.30984 | 0.0 | 2.48 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.01 Other | | 0.7068 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 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 : 1354849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354849 -197.96004 -197.96004 19.962084 -43.195828 23.995259 79.086823 -197.96004 0 1354900 -197.96054 -197.96054 2.576138 3.6193492 1.724792 2.3842727 -197.96054 0 1355000 -197.96057 -197.96057 -0.040238871 0.69228494 0.74778887 -1.5607904 -197.96057 0 1355100 -197.96057 -197.96057 -0.00047626589 -0.16435032 -0.15354366 0.31646519 -197.96057 0 1355200 -197.96058 -197.96058 0.041262595 0.094862398 0.076590905 -0.047665517 -197.96058 0 1355300 -197.96058 -197.96058 -0.058868976 -0.10309205 -0.11158243 0.038067549 -197.96058 0 1355400 -197.96058 -197.96058 0.039746731 0.040373392 -0.009559145 0.088425946 -197.96058 0 1355500 -197.96058 -197.96058 0.025893263 -0.013327562 -0.074240765 0.16524812 -197.96058 0 1355600 -197.96058 -197.96058 -0.016092446 -0.023310087 -0.0014517581 -0.023515493 -197.96058 0 1355700 -197.96058 -197.96058 0.012342705 0.012762174 -0.0017778299 0.02604377 -197.96058 0 1355800 -197.96058 -197.96058 -0.00068192751 0.0071742853 -0.0044934923 -0.0047265756 -197.96058 0 1355900 -197.96058 -197.96058 -2.1715714e-05 -5.0416428e-05 -0.00010192942 8.7198704e-05 -197.96058 0 1356000 -197.96058 -197.96058 -2.1230117e-07 8.2963849e-07 -1.3434511e-06 -1.2309086e-07 -197.96058 0 1356100 -197.96058 -197.96058 8.60636e-10 -1.1573167e-09 1.7355889e-09 2.0036357e-09 -197.96058 0 1356200 -197.96058 -197.96058 1.6377812e-10 -2.0025617e-10 1.1986679e-09 -5.0707738e-10 -197.96058 0 1356209 -197.96058 -197.96058 -2.8429703e-10 3.6936387e-11 4.7838414e-11 -9.376659e-10 -197.96058 0 Loop time of 22.739 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.960041229 -197.960576066 -197.960576066 Force two-norm initial, final = 0.303412 3.11629e-12 Force max component initial, final = 0.253917 3.01034e-12 Final line search alpha, max atom move = 1 3.01034e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.568 | 20.568 | 20.568 | 0.0 | 90.45 Neigh | 0.50168 | 0.50168 | 0.50168 | 0.0 | 2.21 Comm | 0.44392 | 0.44392 | 0.44392 | 0.0 | 1.95 Output | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.00 Modify | 0.043758 | 0.043758 | 0.043758 | 0.0 | 0.19 Other | | 1.181 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1356209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356209 -197.93851 -197.93851 15.688339 -42.406086 16.008984 73.462118 -197.93851 0 1356300 -197.93884 -197.93884 0.45752759 0.48901274 0.51554248 0.36802754 -197.93884 0 1356400 -197.93884 -197.93884 0.076313252 0.0069290498 0.01639931 0.2056114 -197.93884 0 1356500 -197.93884 -197.93884 0.19911396 0.13505163 0.17592171 0.28636854 -197.93884 0 1356600 -197.93884 -197.93884 0.00069428063 -0.0023428917 0.0039523843 0.00047334933 -197.93884 0 1356700 -197.93884 -197.93884 0.00068718455 -0.0011454984 0.0024569132 0.00075013891 -197.93884 0 1356800 -197.93884 -197.93884 4.6140189e-06 2.5145038e-06 5.9019406e-06 5.4256124e-06 -197.93884 0 1356900 -197.93884 -197.93884 1.5471687e-07 7.054458e-07 4.7468312e-07 -7.159783e-07 -197.93884 0 1357000 -197.93884 -197.93884 6.6361458e-09 -4.8953088e-08 -1.6427365e-08 8.5288891e-08 -197.93884 0 1357100 -197.93884 -197.93884 -2.500769e-09 -1.1112487e-09 -3.5457219e-09 -2.8453362e-09 -197.93884 0 1357139 -197.93884 -197.93884 -1.2651301e-09 -1.2500959e-08 1.5677925e-09 7.1377765e-09 -197.93884 0 Loop time of 15.6377 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.938508311 -197.938843203 -197.938843203 Force two-norm initial, final = 0.279572 4.70684e-11 Force max component initial, final = 0.235898 4.01531e-11 Final line search alpha, max atom move = 1 4.01531e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.015 | 14.015 | 14.015 | 0.0 | 89.62 Neigh | 0.43546 | 0.43546 | 0.43546 | 0.0 | 2.78 Comm | 0.38915 | 0.38915 | 0.38915 | 0.0 | 2.49 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.042726 | 0.042726 | 0.042726 | 0.0 | 0.27 Other | | 0.7554 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 80 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 : 1357139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357139 -197.92713 -197.92713 10.689997 -16.024604 9.4532334 38.641362 -197.92713 0 1357200 -197.92728 -197.92728 -1.7573873 -1.0767907 -2.7313867 -1.4639844 -197.92728 0 1357300 -197.92729 -197.92729 -0.26874683 1.9974645 -1.3194538 -1.4842512 -197.92729 0 1357400 -197.92729 -197.92729 0.15167505 0.92637957 1.2656036 -1.7369581 -197.92729 0 1357500 -197.9273 -197.9273 0.02977367 0.026180415 0.047189565 0.015951031 -197.9273 0 1357600 -197.9273 -197.9273 -0.0091123905 -0.084423727 0.0037897128 0.053296842 -197.9273 0 1357700 -197.9273 -197.9273 -0.011204075 0.064116912 -0.10139033 0.0036611947 -197.9273 0 1357800 -197.9273 -197.9273 -0.0046529044 -0.0052602833 0.019487332 -0.028185762 -197.9273 0 1357900 -197.9273 -197.9273 -0.004998108 0.02134198 -0.0448854 0.0085490955 -197.9273 0 1358000 -197.9273 -197.9273 -4.728204e-05 -9.5113136e-07 -9.6338891e-06 -0.0001312611 -197.9273 0 1358051 -197.9273 -197.9273 -3.991712e-06 -1.6829486e-05 -1.8598817e-06 6.7142315e-06 -197.9273 0 Loop time of 15.3965 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.92713399 -197.927295927 -197.927295927 Force two-norm initial, final = 0.139395 8.81193e-08 Force max component initial, final = 0.124097 5.40566e-08 Final line search alpha, max atom move = 1 5.40566e-08 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.697 | 13.697 | 13.697 | 0.0 | 88.96 Neigh | 0.46423 | 0.46423 | 0.46423 | 0.0 | 3.02 Comm | 0.20649 | 0.20649 | 0.20649 | 0.0 | 1.34 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 0.01 Other | | 1.027 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 1358051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358051 -197.92531 -197.92531 0.3694656 -7.8777496 1.6458266 7.3403198 -197.92531 0 1358100 -197.92532 -197.92532 -0.062934956 -0.027670782 -0.93728782 0.77615373 -197.92532 0 1358200 -197.92532 -197.92532 0.0087495818 0.0044517772 -0.039863668 0.061660636 -197.92532 0 1358300 -197.92532 -197.92532 0.030831749 0.027712174 0.058541994 0.0062410797 -197.92532 0 1358400 -197.92532 -197.92532 0.0028942276 0.0010797094 0.0032006648 0.0044023086 -197.92532 0 1358500 -197.92532 -197.92532 4.9950476e-05 7.959392e-05 8.1972279e-05 -1.1714771e-05 -197.92532 0 1358598 -197.92532 -197.92532 1.4726217e-07 -3.2749463e-06 -1.2482343e-06 4.964967e-06 -197.92532 0 Loop time of 8.9895 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.925308154 -197.925316658 -197.925316658 Force two-norm initial, final = 0.0356144 2.04042e-08 Force max component initial, final = 0.0253021 1.59465e-08 Final line search alpha, max atom move = 1 1.59465e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1987 | 8.1987 | 8.1987 | 0.0 | 91.20 Neigh | 0.028539 | 0.028539 | 0.028539 | 0.0 | 0.32 Comm | 0.29746 | 0.29746 | 0.29746 | 0.0 | 3.31 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.01 Other | | 0.4634 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 1358598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358598 -197.93219 -197.93219 -3.2135501 10.352853 -5.1993047 -14.794199 -197.93219 0 1358600 -197.93219 -197.93219 -1.7188703 -2.538413 -2.0198933 -0.59830455 -197.93219 0 1358700 -197.93221 -197.93221 0.37901551 0.57411234 0.62214931 -0.059215122 -197.93221 0 1358800 -197.93221 -197.93221 0.0048069445 0.013730976 -0.01067386 0.011363718 -197.93221 0 1358897 -197.93221 -197.93221 0.00014270554 -0.0032021955 -0.00083876712 0.0044690793 -197.93221 0 Loop time of 4.98848 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.932187425 -197.932211382 -197.932211382 Force two-norm initial, final = 0.0613348 1.87127e-05 Force max component initial, final = 0.0475169 1.43543e-05 Final line search alpha, max atom move = 1 1.43543e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5239 | 4.5239 | 4.5239 | 0.0 | 90.69 Neigh | 0.11625 | 0.11625 | 0.11625 | 0.0 | 2.33 Comm | 0.06909 | 0.06909 | 0.06909 | 0.0 | 1.38 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.01 Other | | 0.2785 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1358897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358897 -197.94844 -197.94844 -1.3310183 25.396685 -13.184382 -16.205358 -197.94844 0 1358900 -197.94846 -197.94846 13.285729 12.43138 29.399611 -1.9738036 -197.94846 0 1359000 -197.94853 -197.94853 -0.33650772 -0.31899318 -0.19563574 -0.49489425 -197.94853 0 1359100 -197.94854 -197.94854 -1.0995615 -1.3405371 -0.91118646 -1.0469608 -197.94854 0 1359200 -197.94854 -197.94854 0.07654156 0.068750887 0.100462 0.06041179 -197.94854 0 1359300 -197.94854 -197.94854 -0.0093524686 -0.015577645 -0.0086299301 -0.0038498307 -197.94854 0 1359400 -197.94854 -197.94854 -0.0037885379 -0.0041779396 -0.0027580509 -0.0044296233 -197.94854 0 1359431 -197.94854 -197.94854 1.2646266e-05 -5.4613491e-05 2.8266922e-05 6.4285366e-05 -197.94854 0 Loop time of 8.85359 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.948441445 -197.948536312 -197.948536312 Force two-norm initial, final = 0.108319 9.31724e-07 Force max component initial, final = 0.0815688 2.06476e-07 Final line search alpha, max atom move = 1 2.06476e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1573 | 8.1573 | 8.1573 | 0.0 | 92.14 Neigh | 0.13165 | 0.13165 | 0.13165 | 0.0 | 1.49 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 1.65 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.24 Other | | 0.3968 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1359431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359431 -197.97358 -197.97358 -11.430411 42.453125 -21.668293 -55.076067 -197.97358 0 1359500 -197.97388 -197.97388 -1.006278 -1.1569463 0.76212577 -2.6240133 -197.97388 0 1359600 -197.9739 -197.9739 -2.7887466 -2.0652084 -3.4991658 -2.8018656 -197.9739 0 1359700 -197.9739 -197.9739 -0.16589681 -0.11496482 -0.047196863 -0.33552876 -197.9739 0 1359800 -197.9739 -197.9739 0.13390094 -0.43761681 0.32885734 0.51046228 -197.9739 0 1359900 -197.9739 -197.9739 -0.038561983 -0.061800624 -0.044474453 -0.0094108718 -197.9739 0 1360000 -197.9739 -197.9739 0.032933165 0.021608791 0.037327797 0.039862907 -197.9739 0 1360100 -197.9739 -197.9739 -6.7381569e-05 -0.0013489777 0.00089374276 0.00025309019 -197.9739 0 1360200 -197.9739 -197.9739 6.6141298e-08 -6.8538365e-06 7.5686763e-06 -5.1641595e-07 -197.9739 0 1360300 -197.9739 -197.9739 -1.3832967e-09 8.7463756e-10 -4.1191849e-09 -9.0534275e-10 -197.9739 0 1360400 -197.9739 -197.9739 1.5674466e-10 6.6133346e-09 -9.2725334e-09 3.1294328e-09 -197.9739 0 1360488 -197.9739 -197.9739 -1.3455822e-10 -5.1745969e-11 -2.267649e-10 -1.2516381e-10 -197.9739 0 Loop time of 18.2289 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.973576389 -197.973901839 -197.973901839 Force two-norm initial, final = 0.237161 1.22066e-12 Force max component initial, final = 0.17689 7.28303e-13 Final line search alpha, max atom move = 1 7.28303e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 88.13 Neigh | 0.81162 | 0.81162 | 0.81162 | 0.0 | 4.45 Comm | 0.41867 | 0.41867 | 0.41867 | 0.0 | 2.30 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.11 Modify | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.13 Other | | 0.8905 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360488 -198.00613 -198.00613 -20.668591 45.869775 -27.76978 -80.105769 -198.00613 0 1360500 -198.00657 -198.00657 -4.2519347 -3.5222664 -6.0960628 -3.1374748 -198.00657 0 1360600 -198.00671 -198.00671 -0.16027237 -0.040555524 -0.06994384 -0.37031775 -198.00671 0 1360700 -198.00672 -198.00672 -0.1390496 0.13612352 0.046085101 -0.59935742 -198.00672 0 1360800 -198.00672 -198.00672 -0.39306871 -0.37870954 0.2121546 -1.0126512 -198.00672 0 1360900 -198.00673 -198.00673 -0.099139314 0.024622918 -0.26687927 -0.055161595 -198.00673 0 1361000 -198.00673 -198.00673 -0.067841612 -0.00043524514 -0.1532222 -0.049867395 -198.00673 0 1361100 -198.00673 -198.00673 0.021439493 0.079497273 0.014633731 -0.029812526 -198.00673 0 1361200 -198.00673 -198.00673 0.0033011865 0.018809816 -0.0082257007 -0.00068055618 -198.00673 0 1361300 -198.00673 -198.00673 -0.0066122261 0.0051373769 -0.012571648 -0.012402407 -198.00673 0 1361400 -198.00673 -198.00673 -0.00021519337 -0.00079139768 -0.0003312808 0.00047709838 -198.00673 0 1361500 -198.00673 -198.00673 1.3235075e-05 -2.8782519e-05 2.8675663e-05 3.9812082e-05 -198.00673 0 1361600 -198.00673 -198.00673 -1.1003971e-06 1.2690475e-06 -6.0625596e-06 1.4923208e-06 -198.00673 0 1361700 -198.00673 -198.00673 -5.1178041e-07 -2.9706009e-07 1.1617283e-07 -1.354454e-06 -198.00673 0 1361753 -198.00673 -198.00673 3.0785145e-08 4.5627628e-08 1.043038e-08 3.6297427e-08 -198.00673 0 Loop time of 21.3029 on 1 procs for 1265 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.00612658 -198.006725623 -198.006725623 Force two-norm initial, final = 0.313662 3.02138e-10 Force max component initial, final = 0.257253 1.46482e-10 Final line search alpha, max atom move = 1 1.46482e-10 Iterations, force evaluations = 1265 2529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.185 | 19.185 | 19.185 | 0.0 | 90.06 Neigh | 0.59203 | 0.59203 | 0.59203 | 0.0 | 2.78 Comm | 0.4291 | 0.4291 | 0.4291 | 0.0 | 2.01 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.023146 | 0.023146 | 0.023146 | 0.0 | 0.11 Other | | 1.073 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 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 : 1361753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361753 -198.04372 -198.04372 -19.587579 59.194971 -31.796974 -86.160733 -198.04372 0 1361800 -198.04437 -198.04437 -3.6106031 -10.849894 -5.0365164 5.0546016 -198.04437 0 1361900 -198.04442 -198.04442 -0.42616479 -0.24208302 -0.6592225 -0.37718884 -198.04442 0 1362000 -198.04442 -198.04442 -0.071212173 -0.17717495 -0.36151173 0.32505016 -198.04442 0 1362100 -198.04442 -198.04442 0.014093733 0.002843437 -0.47228186 0.51171962 -198.04442 0 1362200 -198.04442 -198.04442 0.24549358 0.070432705 0.46614123 0.1999068 -198.04442 0 1362300 -198.04442 -198.04442 -0.025280585 -0.01639624 -0.038617172 -0.020828343 -198.04442 0 1362400 -198.04442 -198.04442 -0.0022073682 -0.00088796184 -0.0023092678 -0.0034248749 -198.04442 0 1362500 -198.04442 -198.04442 -4.3904781e-05 -6.3981531e-05 -0.00014149003 7.3757217e-05 -198.04442 0 1362600 -198.04442 -198.04442 5.341954e-06 3.6304552e-06 8.4541804e-06 3.9412263e-06 -198.04442 0 1362700 -198.04442 -198.04442 -5.8657735e-08 6.7023169e-10 -7.7091466e-08 -9.9551971e-08 -198.04442 0 1362800 -198.04442 -198.04442 1.3164703e-08 2.1393149e-08 5.3854316e-09 1.271553e-08 -198.04442 0 1362832 -198.04442 -198.04442 -1.3410284e-09 -2.3848768e-09 -3.0179475e-09 1.379739e-09 -198.04442 0 Loop time of 18.4342 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.043716919 -198.044419943 -198.044419943 Force two-norm initial, final = 0.355508 1.56072e-11 Force max component initial, final = 0.276659 9.69059e-12 Final line search alpha, max atom move = 1 9.69059e-12 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 88.25 Neigh | 0.60328 | 0.60328 | 0.60328 | 0.0 | 3.27 Comm | 0.40997 | 0.40997 | 0.40997 | 0.0 | 2.22 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.038993 | 0.038993 | 0.038993 | 0.0 | 0.21 Other | | 1.114 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 142 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 : 1362832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362832 -198.08392 -198.08392 -29.713362 60.240921 -36.49535 -112.88566 -198.08392 0 1362900 -198.08486 -198.08486 0.51859117 1.248702 -0.75494077 1.0620123 -198.08486 0 1363000 -198.08489 -198.08489 -0.49400869 -0.9579826 -0.42867457 -0.095368922 -198.08489 0 1363100 -198.08489 -198.08489 0.62688925 0.77224658 0.81066443 0.29775675 -198.08489 0 1363200 -198.08489 -198.08489 -0.24462821 -0.28466784 -0.083429 -0.3657878 -198.08489 0 1363300 -198.08489 -198.08489 -0.01090037 -0.1042054 -0.030522094 0.10202639 -198.08489 0 1363400 -198.08489 -198.08489 0.00068830091 0.015124288 0.010046693 -0.023106078 -198.08489 0 1363500 -198.08489 -198.08489 -0.0058493147 -0.0044357509 -0.016514709 0.0034025154 -198.08489 0 1363600 -198.08489 -198.08489 0.002424169 0.007315548 0.0049385785 -0.0049816196 -198.08489 0 1363631 -198.08489 -198.08489 8.387159e-06 5.0671899e-05 -5.8674139e-05 3.3163717e-05 -198.08489 0 Loop time of 13.6078 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.083921682 -198.08489271 -198.08489271 Force two-norm initial, final = 0.431766 1.10013e-06 Force max component initial, final = 0.362423 2.23524e-07 Final line search alpha, max atom move = 0.5 1.11762e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 89.15 Neigh | 0.4837 | 0.4837 | 0.4837 | 0.0 | 3.55 Comm | 0.22626 | 0.22626 | 0.22626 | 0.0 | 1.66 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.16 Other | | 0.7445 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1363631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363631 -198.12322 -198.12322 -16.849835 75.517773 -38.206058 -87.86122 -198.12322 0 1363700 -198.12395 -198.12395 0.83173733 0.11655044 4.1220822 -1.7434206 -198.12395 0 1363800 -198.124 -198.124 2.6398054 3.1973876 -0.076070365 4.798099 -198.124 0 1363900 -198.124 -198.124 0.060262365 0.054406947 0.060865879 0.065514271 -198.124 0 1364000 -198.124 -198.124 0.052136902 -0.033126651 -0.096120987 0.28565834 -198.124 0 1364100 -198.124 -198.124 0.0087800945 0.0078619714 0.01092326 0.0075550524 -198.124 0 1364200 -198.124 -198.124 0.00035070034 0.0017137423 -0.00045152331 -0.00021011801 -198.124 0 1364300 -198.124 -198.124 5.8688328e-06 1.7113036e-05 5.3432868e-05 -5.2939405e-05 -198.124 0 1364400 -198.124 -198.124 -9.1777638e-07 -4.2297548e-06 -3.0913563e-06 4.5677819e-06 -198.124 0 1364408 -198.124 -198.124 6.4045552e-08 6.3502296e-08 6.9040722e-08 5.9593639e-08 -198.124 0 Loop time of 13.6853 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.123223274 -198.124001006 -198.124001006 Force two-norm initial, final = 0.396029 7.43515e-10 Force max component initial, final = 0.282026 2.21631e-10 Final line search alpha, max atom move = 0.5 1.10815e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 87.94 Neigh | 0.79339 | 0.79339 | 0.79339 | 0.0 | 5.80 Comm | 0.28302 | 0.28302 | 0.28302 | 0.0 | 2.07 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.01 Other | | 0.5712 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23277 ave 23277 max 23277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23277 Ave neighs/atom = 200.664 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364408 -198.15712 -198.15712 -14.252884 73.291114 -39.897413 -76.152355 -198.15712 0 1364500 -198.15772 -198.15772 -1.6327715 -1.5908982 -2.2482075 -1.0592089 -198.15772 0 1364600 -198.15773 -198.15773 -0.04091246 -0.091151472 0.11987888 -0.15146479 -198.15773 0 1364700 -198.15774 -198.15774 0.042109557 0.045877938 0.046096908 0.034353825 -198.15774 0 1364800 -198.15774 -198.15774 0.0013023982 -0.0025535586 0.0044656794 0.0019950738 -198.15774 0 1364900 -198.15774 -198.15774 -0.00049341903 -0.00036356104 -0.00024684222 -0.00086985383 -198.15774 0 1364937 -198.15774 -198.15774 -0.00013182294 -8.2681203e-05 0.00014803912 -0.00046082673 -198.15774 0 Loop time of 9.34541 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.157121923 -198.157735248 -198.157735248 Force two-norm initial, final = 0.366285 1.581e-06 Force max component initial, final = 0.244414 1.47923e-06 Final line search alpha, max atom move = 1 1.47923e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2163 | 8.2163 | 8.2163 | 0.0 | 87.92 Neigh | 0.60994 | 0.60994 | 0.60994 | 0.0 | 6.53 Comm | 0.21047 | 0.21047 | 0.21047 | 0.0 | 2.25 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 Other | | 0.3074 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 129 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 : 1364937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364937 -198.1818 -198.1818 -1.0175198 66.906047 -35.1397 -34.818907 -198.1818 0 1365000 -198.18209 -198.18209 0.67515905 0.37352745 0.9125148 0.7394349 -198.18209 0 1365100 -198.1821 -198.1821 -0.21695053 -0.51273081 -0.87730995 0.73918917 -198.1821 0 1365200 -198.1821 -198.1821 0.013028413 0.26084247 -0.16902468 -0.052732544 -198.1821 0 1365300 -198.1821 -198.1821 -0.019115415 -0.11054212 0.045421149 0.0077747276 -198.1821 0 1365400 -198.1821 -198.1821 -0.018601426 -0.020072715 -0.03880779 0.0030762265 -198.1821 0 1365500 -198.1821 -198.1821 -0.014277551 0.0051293099 -0.017564797 -0.030397166 -198.1821 0 1365600 -198.1821 -198.1821 0.01905344 0.0056751677 0.012922209 0.038562943 -198.1821 0 1365700 -198.1821 -198.1821 -7.110836e-05 0.0010030604 -0.00094549327 -0.00027089226 -198.1821 0 1365800 -198.1821 -198.1821 7.2845038e-07 -1.3543334e-06 1.9831866e-06 1.5564979e-06 -198.1821 0 1365900 -198.1821 -198.1821 -1.2441778e-08 -1.3070925e-07 7.4910823e-08 1.8473096e-08 -198.1821 0 1365944 -198.1821 -198.1821 -1.7225463e-09 1.0802819e-09 4.2927999e-09 -1.0540721e-08 -198.1821 0 Loop time of 16.9404 on 1 procs for 1007 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181801959 -198.182103933 -198.182103933 Force two-norm initial, final = 0.269654 4.5652e-11 Force max component initial, final = 0.214717 3.3831e-11 Final line search alpha, max atom move = 1 3.3831e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.442 | 15.442 | 15.442 | 0.0 | 91.16 Neigh | 0.39955 | 0.39955 | 0.39955 | 0.0 | 2.36 Comm | 0.23846 | 0.23846 | 0.23846 | 0.0 | 1.41 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.11 Other | | 0.8414 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1365944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365944 -198.19358 -198.19358 -1.4973526 57.179817 -34.808807 -26.863068 -198.19358 0 1366000 -198.19371 -198.19371 -2.0745191 -5.7485268 5.7411911 -6.2162216 -198.19371 0 1366100 -198.19377 -198.19377 -0.43315247 -0.0077730372 -1.0998105 -0.1918739 -198.19377 0 1366200 -198.19377 -198.19377 -0.02881658 -0.15676299 -0.012435783 0.082749032 -198.19377 0 1366300 -198.19377 -198.19377 -0.0051748067 -0.042154793 0.02743754 -0.0008071661 -198.19377 0 1366400 -198.19377 -198.19377 0.0095474467 0.095214245 -0.043702494 -0.02286941 -198.19377 0 1366500 -198.19377 -198.19377 6.1613158e-05 -0.00031484427 -8.6251382e-05 0.00058593513 -198.19377 0 1366600 -198.19377 -198.19377 1.0137267e-05 9.9277054e-06 1.3580182e-05 6.9039138e-06 -198.19377 0 1366640 -198.19377 -198.19377 8.0013163e-06 7.7957767e-05 -3.7565115e-05 -1.6388703e-05 -198.19377 0 Loop time of 12.0468 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193581715 -198.193774149 -198.193774149 Force two-norm initial, final = 0.232335 2.83252e-07 Force max component initial, final = 0.183501 2.50083e-07 Final line search alpha, max atom move = 1 2.50083e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 88.04 Neigh | 0.57876 | 0.57876 | 0.57876 | 0.0 | 4.80 Comm | 0.21834 | 0.21834 | 0.21834 | 0.0 | 1.81 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.6423 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1366640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366640 -198.19055 -198.19055 10.665992 38.678555 -33.51705 26.836469 -198.19055 0 1366700 -198.19059 -198.19059 -1.9860153 -1.8020424 -2.4412768 -1.7147268 -198.19059 0 1366800 -198.19059 -198.19059 -0.066579788 0.049907206 0.082540208 -0.33218678 -198.19059 0 1366900 -198.19059 -198.19059 0.024906643 0.072105623 0.087094676 -0.08448037 -198.19059 0 1367000 -198.19059 -198.19059 0.0015527047 -0.0039704669 -0.0013010925 0.0099296735 -198.19059 0 1367100 -198.1906 -198.1906 0.00020084189 0.00040141464 -0.00098789066 0.0011890017 -198.1906 0 1367200 -198.1906 -198.1906 4.505568e-05 5.6417319e-05 5.1893621e-05 2.6856098e-05 -198.1906 0 1367300 -198.1906 -198.1906 2.472883e-06 -3.8510153e-05 3.2926794e-05 1.3002008e-05 -198.1906 0 1367364 -198.1906 -198.1906 -8.4470342e-06 -1.2110088e-05 -5.3697531e-06 -7.8612612e-06 -198.1906 0 Loop time of 12.1882 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190545201 -198.190595005 -198.190595005 Force two-norm initial, final = 0.185606 4.98927e-08 Force max component initial, final = 0.124112 3.88554e-08 Final line search alpha, max atom move = 1 3.88554e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 88.56 Neigh | 0.36267 | 0.36267 | 0.36267 | 0.0 | 2.98 Comm | 0.21575 | 0.21575 | 0.21575 | 0.0 | 1.77 Output | 0.016624 | 0.016624 | 0.016624 | 0.0 | 0.14 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.01 Other | | 0.7978 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 Neighbor list builds = 66 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 : 1367364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367364 -198.1709 -198.1709 -9.5415315 7.2444176 -43.349632 7.4806202 -198.1709 0 1367400 -198.17105 -198.17105 -3.7011094 0.50871768 -4.2051627 -7.4068832 -198.17105 0 1367500 -198.17108 -198.17108 -2.2987484 -2.5393023 -3.2744126 -1.0825304 -198.17108 0 1367600 -198.17108 -198.17108 -0.45849193 1.2725233 0.70487795 -3.3528771 -198.17108 0 1367700 -198.17109 -198.17109 1.784549 0.8134573 0.47303429 4.0671555 -198.17109 0 1367800 -198.1711 -198.1711 0.058848155 0.24179584 -0.54359979 0.47834841 -198.1711 0 1367900 -198.1711 -198.1711 0.18554138 0.015774552 0.21658356 0.32426603 -198.1711 0 1368000 -198.1711 -198.1711 0.016477561 0.037216999 0.015531374 -0.0033156889 -198.1711 0 1368100 -198.1711 -198.1711 -0.0017233539 0.0062519366 0.015182998 -0.026604996 -198.1711 0 1368200 -198.1711 -198.1711 -0.00011833767 0.00023170081 -0.0015285561 0.00094184224 -198.1711 0 1368266 -198.1711 -198.1711 -1.5886431e-06 -1.7797845e-06 -2.8766318e-06 -1.095129e-07 -198.1711 0 Loop time of 16.1608 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170900042 -198.171099222 -198.171099222 Force two-norm initial, final = 0.145991 6.72867e-08 Force max component initial, final = 0.13911 1.36153e-08 Final line search alpha, max atom move = 1 1.36153e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.688 | 13.688 | 13.688 | 0.0 | 84.70 Neigh | 1.3591 | 1.3591 | 1.3591 | 0.0 | 8.41 Comm | 0.41247 | 0.41247 | 0.41247 | 0.0 | 2.55 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 0.01 Other | | 0.6987 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 272 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368266 -198.13479 -198.13479 15.71427 -8.5078911 -25.074245 80.724946 -198.13479 0 1368300 -198.13532 -198.13532 -0.55628798 4.5507051 -3.7624034 -2.4571657 -198.13532 0 1368400 -198.13541 -198.13541 1.6545747 2.1541166 2.6973006 0.11230694 -198.13541 0 1368500 -198.13543 -198.13543 0.70618278 1.9931701 -2.1107497 2.236128 -198.13543 0 1368600 -198.13544 -198.13544 0.12057222 0.062486705 0.25532261 0.043907353 -198.13544 0 1368700 -198.13544 -198.13544 -0.052889902 -0.14843184 0.19872292 -0.20896079 -198.13544 0 1368800 -198.13544 -198.13544 -0.017087766 0.014572564 0.10616468 -0.17200054 -198.13544 0 1368900 -198.13544 -198.13544 -8.5224225e-05 -0.00057369211 -0.00395803 0.0042760494 -198.13544 0 1369000 -198.13544 -198.13544 0.0095653631 0.0071903045 0.011495444 0.010010341 -198.13544 0 1369100 -198.13544 -198.13544 -4.3962268e-07 -2.1386877e-07 -5.6557252e-07 -5.3942674e-07 -198.13544 0 1369200 -198.13544 -198.13544 7.8392036e-08 1.4142167e-07 5.0153464e-08 4.3600979e-08 -198.13544 0 1369208 -198.13544 -198.13544 2.4368487e-08 3.5642425e-08 1.3768225e-07 -1.0021921e-07 -198.13544 0 Loop time of 16.901 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.134794676 -198.135437932 -198.135437932 Force two-norm initial, final = 0.278361 5.60407e-10 Force max component initial, final = 0.259029 4.4188e-10 Final line search alpha, max atom move = 1 4.4188e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.341 | 14.341 | 14.341 | 0.0 | 84.85 Neigh | 1.2855 | 1.2855 | 1.2855 | 0.0 | 7.61 Comm | 0.37102 | 0.37102 | 0.37102 | 0.0 | 2.20 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.01 Other | | 0.9014 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 278 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369208 -198.08485 -198.08485 24.989268 -20.697226 -17.650947 113.31598 -198.08485 0 1369300 -198.08628 -198.08628 10.084604 9.1023385 7.9793885 13.172086 -198.08628 0 1369400 -198.08631 -198.08631 -1.1198775 -1.2895746 -0.60225157 -1.4678064 -198.08631 0 1369500 -198.08631 -198.08631 0.1499385 -0.094489272 0.13634083 0.40796394 -198.08631 0 1369600 -198.08631 -198.08631 0.018033012 0.026160393 0.055856484 -0.027917841 -198.08631 0 1369700 -198.08631 -198.08631 -0.0004051415 -0.00033489766 -3.3305934e-05 -0.0008472209 -198.08631 0 1369712 -198.08631 -198.08631 0.0042354344 0.0084986441 0.006683862 -0.0024762031 -198.08631 0 Loop time of 9.03551 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 = -198.084852851 -198.086313874 -198.086313874 Force two-norm initial, final = 0.382356 3.58781e-05 Force max component initial, final = 0.363656 2.72851e-05 Final line search alpha, max atom move = 1 2.72851e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5907 | 7.5907 | 7.5907 | 0.0 | 84.01 Neigh | 0.78867 | 0.78867 | 0.78867 | 0.0 | 8.73 Comm | 0.22578 | 0.22578 | 0.22578 | 0.0 | 2.50 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.01 Other | | 0.4292 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369712 -198.0253 -198.0253 32.70322 -37.950661 -9.695346 145.75567 -198.0253 0 1369800 -198.02711 -198.02711 -6.6662413 -0.48865314 -13.300618 -6.2094524 -198.02711 0 1369900 -198.02714 -198.02714 -0.13601414 -0.1428025 -0.089364939 -0.17587498 -198.02714 0 1370000 -198.02714 -198.02714 -0.1614965 -0.1341943 -0.14397457 -0.20632063 -198.02714 0 1370100 -198.02714 -198.02714 0.0015669285 -0.0095795177 0.011751019 0.0025292842 -198.02714 0 1370200 -198.02714 -198.02714 0.001286417 0.0080411834 -0.0028622854 -0.0013196469 -198.02714 0 1370300 -198.02714 -198.02714 0.00016931158 0.00031813226 0.00020810383 -1.8301336e-05 -198.02714 0 1370400 -198.02714 -198.02714 5.7467001e-08 -1.5234781e-07 -5.5575086e-08 3.803239e-07 -198.02714 0 1370500 -198.02714 -198.02714 1.5866608e-06 1.2735765e-06 3.6570245e-06 -1.7061864e-07 -198.02714 0 1370600 -198.02714 -198.02714 4.9316364e-08 3.9327598e-08 9.9422545e-08 9.198949e-09 -198.02714 0 1370700 -198.02714 -198.02714 -3.3304961e-09 -9.5927498e-09 -4.1750821e-10 1.8769647e-11 -198.02714 0 1370715 -198.02714 -198.02714 1.8274195e-10 -9.9927086e-10 -6.6959424e-10 2.217091e-09 -198.02714 0 Loop time of 17.0169 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.025302386 -198.027138646 -198.027138646 Force two-norm initial, final = 0.493851 8.98623e-12 Force max component initial, final = 0.46788 7.11565e-12 Final line search alpha, max atom move = 1 7.11565e-12 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 90.07 Neigh | 0.55339 | 0.55339 | 0.55339 | 0.0 | 3.25 Comm | 0.30559 | 0.30559 | 0.30559 | 0.0 | 1.80 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 0.01 Other | | 0.8282 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 111 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 : 1370715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370715 -197.95939 -197.95939 29.954119 -58.867181 -7.6253384 156.35488 -197.95939 0 1370800 -197.96149 -197.96149 -4.5529472 -2.9642811 -2.0603538 -8.6342065 -197.96149 0 1370900 -197.96152 -197.96152 1.1582897 2.5554296 3.2822005 -2.3627609 -197.96152 0 1371000 -197.96153 -197.96153 0.90292529 0.9343498 1.3630965 0.41132958 -197.96153 0 1371100 -197.96153 -197.96153 0.022147307 0.18174788 -0.095041612 -0.020264344 -197.96153 0 1371200 -197.96153 -197.96153 -0.0017860361 -0.0020704035 -0.0010505069 -0.0022371979 -197.96153 0 1371300 -197.96153 -197.96153 8.5277793e-06 -3.9449638e-05 3.4345086e-05 3.0687891e-05 -197.96153 0 1371400 -197.96153 -197.96153 2.6280052e-08 -3.0900808e-07 9.8430395e-08 2.8941784e-07 -197.96153 0 1371500 -197.96153 -197.96153 -5.7519312e-10 -1.799679e-09 -3.6499504e-09 3.72405e-09 -197.96153 0 1371600 -197.96153 -197.96153 -3.7233826e-10 -5.6739846e-10 3.8358341e-10 -9.3319975e-10 -197.96153 0 1371668 -197.96153 -197.96153 2.1176734e-10 9.6798928e-10 -7.2012573e-11 -2.6067469e-10 -197.96153 0 Loop time of 16.4958 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.959393726 -197.961526494 -197.961526494 Force two-norm initial, final = 0.547133 3.29013e-12 Force max component initial, final = 0.502011 3.10939e-12 Final line search alpha, max atom move = 1 3.10939e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 88.20 Neigh | 0.80994 | 0.80994 | 0.80994 | 0.0 | 4.91 Comm | 0.35582 | 0.35582 | 0.35582 | 0.0 | 2.16 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.022282 | 0.022282 | 0.022282 | 0.0 | 0.14 Other | | 0.7585 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 174 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 : 1371668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371668 -197.89136 -197.89136 37.416407 -53.805286 0.5157509 165.53876 -197.89136 0 1371700 -197.89349 -197.89349 -11.895472 -3.272168 -23.248543 -9.1657056 -197.89349 0 1371800 -197.89364 -197.89364 -1.3939667 -2.3813015 -2.7587666 0.95816813 -197.89364 0 1371900 -197.89366 -197.89366 -0.077370949 0.061087317 -0.71791759 0.42471742 -197.89366 0 1372000 -197.89366 -197.89366 -0.59072615 -0.38746025 -0.66612249 -0.71859571 -197.89366 0 1372100 -197.89366 -197.89366 -0.0059554232 0.020995695 -0.026464167 -0.012397798 -197.89366 0 1372200 -197.89366 -197.89366 0.0025275436 0.011926654 0.0058999643 -0.010243987 -197.89366 0 1372290 -197.89366 -197.89366 0.00013104028 0.0029070611 -0.0085348347 0.0060208945 -197.89366 0 Loop time of 10.7317 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.891355332 -197.893659488 -197.893659488 Force two-norm initial, final = 0.569667 3.53886e-05 Force max component initial, final = 0.531607 2.74137e-05 Final line search alpha, max atom move = 1 2.74137e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4998 | 9.4998 | 9.4998 | 0.0 | 88.52 Neigh | 0.51591 | 0.51591 | 0.51591 | 0.0 | 4.81 Comm | 0.19741 | 0.19741 | 0.19741 | 0.0 | 1.84 Output | 0.016442 | 0.016442 | 0.016442 | 0.0 | 0.15 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.5007 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372290 -197.91971 -197.91971 -14.326368 -4.0964983 25.657191 -64.539796 -197.91971 0 1372300 -197.91997 -197.91997 15.925591 31.92462 29.840289 -13.988134 -197.91997 0 1372400 -197.92008 -197.92008 -0.067086474 -0.28063381 -0.22513832 0.30451271 -197.92008 0 1372500 -197.92008 -197.92008 0.041223281 -0.0077864013 0.063904768 0.067551475 -197.92008 0 1372600 -197.92008 -197.92008 0.11950009 0.27218843 -0.16004907 0.2463609 -197.92008 0 1372700 -197.92008 -197.92008 -0.012900302 -0.019370103 -0.0048649673 -0.014465835 -197.92008 0 1372752 -197.92008 -197.92008 -0.0038340964 -0.0016665223 -0.0056014746 -0.0042342923 -197.92008 0 Loop time of 8.06977 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 = -197.919714245 -197.920080708 -197.920080708 Force two-norm initial, final = 0.227537 2.51352e-05 Force max component initial, final = 0.207315 1.79896e-05 Final line search alpha, max atom move = 1 1.79896e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9316 | 6.9316 | 6.9316 | 0.0 | 85.90 Neigh | 0.40203 | 0.40203 | 0.40203 | 0.0 | 4.98 Comm | 0.34366 | 0.34366 | 0.34366 | 0.0 | 4.26 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Other | | 0.3914 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372752 -197.85454 -197.85454 32.572737 -62.011104 -0.10770763 159.83702 -197.85454 0 1372800 -197.85644 -197.85644 2.2863374 7.709136 4.6935164 -5.5436403 -197.85644 0 1372900 -197.8566 -197.8566 3.734652 5.3765987 7.9439753 -2.1166179 -197.8566 0 1373000 -197.85661 -197.85661 -0.80160266 -0.75755559 -0.56382492 -1.0834275 -197.85661 0 1373100 -197.85662 -197.85662 0.14111722 0.22615064 0.15664889 0.040552122 -197.85662 0 1373200 -197.85662 -197.85662 -0.03563059 -0.014357187 -0.073227461 -0.019307122 -197.85662 0 1373300 -197.85662 -197.85662 0.035548097 0.071605956 0.0290081 0.0060302336 -197.85662 0 1373400 -197.85662 -197.85662 0.011472421 0.054311459 0.012966493 -0.03286069 -197.85662 0 1373500 -197.85662 -197.85662 -0.015673025 0.063265653 0.0067091826 -0.11699391 -197.85662 0 1373600 -197.85662 -197.85662 -0.00042095726 0.0015308196 0.00017368801 -0.0029673794 -197.85662 0 1373700 -197.85662 -197.85662 -7.5970524e-06 -1.220332e-05 -4.1799175e-06 -6.4079199e-06 -197.85662 0 Loop time of 16.8205 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.854540055 -197.856616214 -197.856616214 Force two-norm initial, final = 0.560003 6.31956e-08 Force max component initial, final = 0.513376 3.92148e-08 Final line search alpha, max atom move = 1 3.92148e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.454 | 14.454 | 14.454 | 0.0 | 85.93 Neigh | 0.95694 | 0.95694 | 0.95694 | 0.0 | 5.69 Comm | 0.24871 | 0.24871 | 0.24871 | 0.0 | 1.48 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.01847 | 0.01847 | 0.01847 | 0.0 | 0.11 Other | | 1.142 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373700 -197.7967 -197.7967 32.877585 -65.547221 10.781067 153.39891 -197.7967 0 1373800 -197.79847 -197.79847 -6.1957593 -1.7518283 -6.421137 -10.414313 -197.79847 0 1373900 -197.79851 -197.79851 1.9785896 2.212308 1.8775993 1.8458614 -197.79851 0 1374000 -197.79854 -197.79854 0.78651306 0.28204758 0.27004653 1.8074451 -197.79854 0 1374100 -197.79854 -197.79854 -0.5187422 -0.57813691 -1.2203023 0.24221263 -197.79854 0 1374200 -197.79854 -197.79854 -0.072932589 -0.04947849 -0.041802215 -0.12751706 -197.79854 0 1374300 -197.79854 -197.79854 0.0070854107 0.007738247 0.0093866868 0.0041312985 -197.79854 0 1374400 -197.79854 -197.79854 0.00030901548 0.00034415304 0.0009692704 -0.00038637701 -197.79854 0 1374496 -197.79854 -197.79854 1.9854799e-07 1.514932e-06 -1.0196475e-06 1.0035954e-07 -197.79854 0 Loop time of 15.7056 on 1 procs for 796 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.796703529 -197.798544426 -197.798544426 Force two-norm initial, final = 0.545594 1.66443e-08 Force max component initial, final = 0.49282 5.22396e-09 Final line search alpha, max atom move = 0.5 2.61198e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.437 | 12.437 | 12.437 | 0.0 | 79.19 Neigh | 2.0045 | 2.0045 | 2.0045 | 0.0 | 12.76 Comm | 0.37226 | 0.37226 | 0.37226 | 0.0 | 2.37 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.045673 | 0.045673 | 0.045673 | 0.0 | 0.29 Other | | 0.8457 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23471 ave 23471 max 23471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23471 Ave neighs/atom = 202.336 Neighbor list builds = 436 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374496 -197.74657 -197.74657 26.21062 -73.278383 9.890524 142.01972 -197.74657 0 1374500 -197.7474 -197.7474 -64.343993 -18.37271 -126.12012 -48.539148 -197.7474 0 1374600 -197.74798 -197.74798 1.6886612 1.3353008 0.36237043 3.3683123 -197.74798 0 1374700 -197.748 -197.748 0.075560939 0.085332246 -0.24607782 0.38742839 -197.748 0 1374800 -197.748 -197.748 0.21212853 0.24128777 0.33295569 0.062142136 -197.748 0 1374900 -197.748 -197.748 0.056042839 0.15482168 0.0042197576 0.0090870847 -197.748 0 1375000 -197.748 -197.748 -0.0028838726 -0.013471855 0.032976143 -0.028155906 -197.748 0 1375100 -197.748 -197.748 -0.00092713241 -0.00025331101 -0.00078926535 -0.0017388209 -197.748 0 1375200 -197.748 -197.748 2.7625488e-06 -6.9510259e-05 1.0771922e-05 6.7025984e-05 -197.748 0 1375215 -197.748 -197.748 -4.6161334e-05 -5.4150532e-05 -5.3778308e-05 -3.0555163e-05 -197.748 0 Loop time of 13.3587 on 1 procs for 719 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 = -197.746566979 -197.748002983 -197.748002983 Force two-norm initial, final = 0.521314 3.10753e-07 Force max component initial, final = 0.456387 1.74095e-07 Final line search alpha, max atom move = 1 1.74095e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.913 | 11.913 | 11.913 | 0.0 | 89.18 Neigh | 0.70192 | 0.70192 | 0.70192 | 0.0 | 5.25 Comm | 0.32598 | 0.32598 | 0.32598 | 0.0 | 2.44 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 0.4157 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1375215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375215 -197.705 -197.705 13.307944 -65.198787 6.2357247 98.886894 -197.705 0 1375300 -197.70586 -197.70586 2.3755878 1.3621446 -0.17470821 5.9393268 -197.70586 0 1375400 -197.70588 -197.70588 -0.14343199 -0.12629234 -0.2083136 -0.09569003 -197.70588 0 1375500 -197.70588 -197.70588 -0.21595859 -0.19208117 -0.040555957 -0.41523865 -197.70588 0 1375600 -197.70588 -197.70588 -0.0089488799 -0.026614685 0.021138859 -0.021370813 -197.70588 0 1375700 -197.70588 -197.70588 0.003349188 0.0042253597 0.0032800624 0.0025421419 -197.70588 0 1375800 -197.70588 -197.70588 -0.00022443676 -0.00016367481 -0.00022975836 -0.00027987712 -197.70588 0 1375900 -197.70588 -197.70588 1.8774062e-05 1.2532366e-05 2.6076613e-05 1.7713207e-05 -197.70588 0 1376000 -197.70588 -197.70588 -1.7872184e-07 -1.3153839e-07 -2.1865933e-07 -1.8596781e-07 -197.70588 0 1376008 -197.70588 -197.70588 -1.1859521e-09 -6.3208228e-10 -1.0871068e-09 -1.8386674e-09 -197.70588 0 Loop time of 14.3724 on 1 procs for 793 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 = -197.704997033 -197.705877035 -197.705877035 Force two-norm initial, final = 0.387245 1.73162e-11 Force max component initial, final = 0.317839 5.90916e-12 Final line search alpha, max atom move = 1 5.90916e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.748 | 12.748 | 12.748 | 0.0 | 88.70 Neigh | 0.49845 | 0.49845 | 0.49845 | 0.0 | 3.47 Comm | 0.27034 | 0.27034 | 0.27034 | 0.0 | 1.88 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.042434 | 0.042434 | 0.042434 | 0.0 | 0.30 Other | | 0.8131 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376008 -197.67345 -197.67345 14.560356 -38.744451 2.0355635 80.389955 -197.67345 0 1376100 -197.67395 -197.67395 -0.6277669 -0.66039286 1.5543212 -2.777229 -197.67395 0 1376200 -197.67397 -197.67397 -0.90141558 -0.45956686 -0.89617576 -1.3485041 -197.67397 0 1376300 -197.67397 -197.67397 -0.079073175 -0.031559041 0.015611717 -0.2212722 -197.67397 0 1376400 -197.67397 -197.67397 -0.12493359 -0.20856028 -0.20525003 0.039009534 -197.67397 0 1376500 -197.67397 -197.67397 -0.0046138825 0.0087400292 0.0064999225 -0.029081599 -197.67397 0 1376600 -197.67397 -197.67397 -0.0023611171 -0.0032738057 -0.0036153257 -0.00019422005 -197.67397 0 1376700 -197.67397 -197.67397 -1.4934522e-05 -3.398803e-05 1.8771222e-05 -2.9586759e-05 -197.67397 0 1376749 -197.67397 -197.67397 1.6975457e-07 8.125429e-07 -3.5837418e-07 5.5094976e-08 -197.67397 0 Loop time of 13.533 on 1 procs for 741 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.67344517 -197.673967587 -197.673967587 Force two-norm initial, final = 0.291739 1.44852e-07 Force max component initial, final = 0.258425 4.53781e-08 Final line search alpha, max atom move = 0.5 2.2689e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.818 | 11.818 | 11.818 | 0.0 | 87.32 Neigh | 0.67495 | 0.67495 | 0.67495 | 0.0 | 4.99 Comm | 0.3346 | 0.3346 | 0.3346 | 0.0 | 2.47 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.16 Other | | 0.6835 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 1376749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376749 -197.65298 -197.65298 6.3214964 -33.852489 1.0738831 51.743095 -197.65298 0 1376800 -197.6532 -197.6532 1.0118374 1.1611855 6.1866731 -4.3123463 -197.6532 0 1376900 -197.6532 -197.6532 -0.14328659 -0.12635623 0.17357841 -0.47708195 -197.6532 0 1377000 -197.6532 -197.6532 0.09848446 -0.0080549988 -0.073855558 0.37736394 -197.6532 0 1377100 -197.65321 -197.65321 0.12879704 0.071862125 0.19155431 0.1229747 -197.65321 0 1377200 -197.65321 -197.65321 3.2965007e-05 -0.017014334 0.028398626 -0.011285397 -197.65321 0 1377300 -197.65321 -197.65321 -0.00021745216 -0.00042278713 -0.00056930419 0.00033973485 -197.65321 0 1377400 -197.65321 -197.65321 6.1533121e-05 0.00010875156 0.00012748309 -5.1635285e-05 -197.65321 0 1377500 -197.65321 -197.65321 -1.4289752e-08 -1.0302831e-08 -4.9741605e-08 1.7175179e-08 -197.65321 0 1377600 -197.65321 -197.65321 6.5007866e-10 2.0631361e-09 1.0061186e-09 -1.1190186e-09 -197.65321 0 1377700 -197.65321 -197.65321 7.3996833e-10 1.2698955e-09 6.0067692e-10 3.4933254e-10 -197.65321 0 1377717 -197.65321 -197.65321 -1.9274483e-09 -3.8441428e-09 -4.2581786e-10 -1.5123843e-09 -197.65321 0 Loop time of 16.7994 on 1 procs for 968 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 = -197.652981735 -197.653205828 -197.653205828 Force two-norm initial, final = 0.201774 1.43425e-11 Force max component initial, final = 0.166355 1.2361e-11 Final line search alpha, max atom move = 1 1.2361e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.435 | 15.435 | 15.435 | 0.0 | 91.88 Neigh | 0.18406 | 0.18406 | 0.18406 | 0.0 | 1.10 Comm | 0.26544 | 0.26544 | 0.26544 | 0.0 | 1.58 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.043543 | 0.043543 | 0.043543 | 0.0 | 0.26 Other | | 0.8709 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1377717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377717 -197.64423 -197.64423 12.81559 -1.596607 8.5785948 31.464782 -197.64423 0 1377800 -197.64429 -197.64429 0.22699646 0.12800551 0.70945942 -0.15647557 -197.64429 0 1377900 -197.64429 -197.64429 0.0028203915 -0.063850835 -0.13770118 0.21001319 -197.64429 0 1378000 -197.64429 -197.64429 -0.0078614292 -0.07489391 0.028283749 0.023025873 -197.64429 0 1378100 -197.64429 -197.64429 0.00055412573 -0.0048081973 4.2741511e-05 0.0064278329 -197.64429 0 1378200 -197.64429 -197.64429 -4.7316661e-05 -0.00056883947 -0.00012991304 0.00055680253 -197.64429 0 1378300 -197.64429 -197.64429 3.1018407e-05 0.00034976705 -0.00037827836 0.00012156654 -197.64429 0 1378365 -197.64429 -197.64429 -8.2279539e-07 -4.7913048e-06 -3.5467659e-07 2.6775952e-06 -197.64429 0 Loop time of 11.3545 on 1 procs for 648 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 = -197.644227467 -197.644294581 -197.644294581 Force two-norm initial, final = 0.106485 4.13401e-08 Force max component initial, final = 0.101166 1.54065e-08 Final line search alpha, max atom move = 1 1.54065e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 90.74 Neigh | 0.16194 | 0.16194 | 0.16194 | 0.0 | 1.43 Comm | 0.30749 | 0.30749 | 0.30749 | 0.0 | 2.71 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.5807 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1378365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378365 -197.64747 -197.64747 10.167826 3.0039969 5.6558658 21.843616 -197.64747 0 1378400 -197.64748 -197.64748 -0.8447456 -2.3144413 0.69332431 -0.91311981 -197.64748 0 1378500 -197.64748 -197.64748 0.12852047 0.10476447 -0.095207758 0.3760047 -197.64748 0 1378600 -197.64748 -197.64748 0.079976868 0.1948175 0.10488708 -0.059773971 -197.64748 0 1378700 -197.64748 -197.64748 -0.10826554 -0.14112283 -0.11416158 -0.069512211 -197.64748 0 1378800 -197.64748 -197.64748 0.00028000804 0.0009370209 0.00031773261 -0.00041472939 -197.64748 0 1378891 -197.64748 -197.64748 6.0308779e-06 0.00025951959 3.3958893e-05 -0.00027538585 -197.64748 0 Loop time of 9.15922 on 1 procs for 526 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 = -197.647466177 -197.64748348 -197.64748348 Force two-norm initial, final = 0.0734847 1.65052e-06 Force max component initial, final = 0.0702377 8.85504e-07 Final line search alpha, max atom move = 1 8.85504e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1454 | 8.1454 | 8.1454 | 0.0 | 88.93 Neigh | 0.14932 | 0.14932 | 0.14932 | 0.0 | 1.63 Comm | 0.23754 | 0.23754 | 0.23754 | 0.0 | 2.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.01 Other | | 0.6256 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 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 : 1378891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378891 -197.66247 -197.66247 -1.3505619 24.94625 -2.180036 -26.8179 -197.66247 0 1378900 -197.66254 -197.66254 -6.6019675 -5.3845942 -3.0657492 -11.355559 -197.66254 0 1379000 -197.66256 -197.66256 -0.17986769 -0.37120047 -0.066529279 -0.10187333 -197.66256 0 1379100 -197.66256 -197.66256 0.38851422 0.024368167 0.68688443 0.45429007 -197.66256 0 1379200 -197.66256 -197.66256 -0.06806707 -0.1525888 -0.067185111 0.015572702 -197.66256 0 1379300 -197.66256 -197.66256 -0.017188042 -0.072331903 -0.08019818 0.10096596 -197.66256 0 1379400 -197.66256 -197.66256 0.0047780969 -0.058716185 -0.085210426 0.1582609 -197.66256 0 1379500 -197.66256 -197.66256 0.032164201 0.0075707988 0.013602088 0.075319716 -197.66256 0 1379600 -197.66256 -197.66256 -0.049117205 -0.02240279 -0.043219781 -0.081729044 -197.66256 0 1379700 -197.66256 -197.66256 -8.8050622e-06 -9.3334517e-05 3.8807446e-05 2.8111884e-05 -197.66256 0 1379710 -197.66256 -197.66256 4.105828e-05 2.4041528e-05 2.1818969e-05 7.7314342e-05 -197.66256 0 Loop time of 14.2611 on 1 procs for 819 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.662470466 -197.662559478 -197.662559478 Force two-norm initial, final = 0.120015 7.30387e-07 Force max component initial, final = 0.0862379 2.48625e-07 Final line search alpha, max atom move = 0.5 1.24313e-07 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 91.57 Neigh | 0.22071 | 0.22071 | 0.22071 | 0.0 | 1.55 Comm | 0.31154 | 0.31154 | 0.31154 | 0.0 | 2.18 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.01 Other | | 0.6685 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23596 ave 23596 max 23596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23596 Ave neighs/atom = 203.414 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 : 1379710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379710 -197.6887 -197.6887 -3.4532411 39.366244 -2.5456067 -47.180361 -197.6887 0 1379800 -197.68897 -197.68897 2.1924552 2.6719546 2.2395661 1.6658449 -197.68897 0 1379900 -197.68897 -197.68897 -0.34372428 -0.59726525 -0.38549964 -0.048407949 -197.68897 0 1380000 -197.68897 -197.68897 -0.084404625 -0.058433586 -0.031814283 -0.16296601 -197.68897 0 1380100 -197.68897 -197.68897 -0.0032009239 -0.015307928 0.0089427633 -0.0032376074 -197.68897 0 1380101 -197.68897 -197.68897 0.0047395033 0.0063495528 0.0039663384 0.0039026188 -197.68897 0 Loop time of 7.22118 on 1 procs for 391 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 = -197.688698984 -197.688974217 -197.688974217 Force two-norm initial, final = 0.201401 3.88616e-05 Force max component initial, final = 0.151711 2.04139e-05 Final line search alpha, max atom move = 1 2.04139e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2134 | 6.2134 | 6.2134 | 0.0 | 86.04 Neigh | 0.37777 | 0.37777 | 0.37777 | 0.0 | 5.23 Comm | 0.20685 | 0.20685 | 0.20685 | 0.0 | 2.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.01 Other | | 0.4222 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 1380101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380101 -197.72448 -197.72448 -16.424309 41.089323 -3.2687618 -87.093488 -197.72448 0 1380200 -197.7251 -197.7251 -0.49932292 -1.305559 -0.062509244 -0.12990052 -197.7251 0 1380300 -197.72511 -197.72511 -0.3855205 0.42257723 0.045549118 -1.6246878 -197.72511 0 1380400 -197.72511 -197.72511 -0.063974883 0.0043384315 -0.064769346 -0.13149373 -197.72511 0 1380500 -197.72511 -197.72511 0.0023673272 0.003920364 0.00091894051 0.002262677 -197.72511 0 1380600 -197.72511 -197.72511 0.0005344621 0.0024332349 0.00093712106 -0.0017669697 -197.72511 0 1380700 -197.72511 -197.72511 1.3844576e-05 1.4973474e-05 2.5690625e-05 8.6962794e-07 -197.72511 0 1380800 -197.72511 -197.72511 4.8213486e-07 5.4475145e-07 4.5849793e-07 4.4315521e-07 -197.72511 0 1380900 -197.72511 -197.72511 -8.6711845e-09 -9.0953912e-09 -9.3949786e-09 -7.5231836e-09 -197.72511 0 1380938 -197.72511 -197.72511 -1.0090345e-08 -1.2465324e-08 -3.5782467e-09 -1.4227463e-08 -197.72511 0 Loop time of 14.8701 on 1 procs for 837 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 = -197.724481588 -197.725108025 -197.725108025 Force two-norm initial, final = 0.314839 6.23203e-11 Force max component initial, final = 0.280043 4.57512e-11 Final line search alpha, max atom move = 1 4.57512e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 88.09 Neigh | 0.70821 | 0.70821 | 0.70821 | 0.0 | 4.76 Comm | 0.24882 | 0.24882 | 0.24882 | 0.0 | 1.67 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.01 Other | | 0.8118 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 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 : 1380938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380938 -197.76884 -197.76884 -19.779738 52.119477 -3.4129623 -108.04573 -197.76884 0 1381000 -197.76973 -197.76973 -4.6468356 0.38220924 -6.6031813 -7.7195348 -197.76973 0 1381100 -197.76981 -197.76981 -0.14684698 0.46008925 3.0140393 -3.9146695 -197.76981 0 1381200 -197.76982 -197.76982 -0.10093106 -0.23928152 -0.26517045 0.20165879 -197.76982 0 1381300 -197.76982 -197.76982 0.28790726 0.5491718 -0.058739235 0.3732892 -197.76982 0 1381400 -197.76983 -197.76983 -0.0017493444 -0.00033637077 0.0040700013 -0.0089816638 -197.76983 0 1381500 -197.76983 -197.76983 -1.0611771e-05 0.00028555158 -0.0001623698 -0.00015501709 -197.76983 0 1381600 -197.76983 -197.76983 -1.5056631e-06 4.6421018e-06 -4.2250192e-05 3.3091101e-05 -197.76983 0 1381700 -197.76983 -197.76983 2.4096115e-06 2.2045425e-06 2.5877237e-06 2.4365684e-06 -197.76983 0 1381798 -197.76983 -197.76983 -1.7399695e-08 -2.6224064e-08 1.5170075e-08 -4.1145095e-08 -197.76983 0 Loop time of 16.3855 on 1 procs for 860 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 = -197.768835057 -197.769825031 -197.769825031 Force two-norm initial, final = 0.39215 1.64977e-10 Force max component initial, final = 0.347368 1.32297e-10 Final line search alpha, max atom move = 1 1.32297e-10 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.899 | 13.899 | 13.899 | 0.0 | 84.83 Neigh | 1.3898 | 1.3898 | 1.3898 | 0.0 | 8.48 Comm | 0.29682 | 0.29682 | 0.29682 | 0.0 | 1.81 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.01 Other | | 0.7975 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 288 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381798 -197.82037 -197.82037 -28.535614 52.873128 -7.0300595 -131.44991 -197.82037 0 1381800 -197.82049 -197.82049 -11.702477 -17.922534 -16.530522 -0.65437664 -197.82049 0 1381900 -197.82181 -197.82181 1.0350494 2.7276064 7.3945127 -7.0169707 -197.82181 0 1382000 -197.82186 -197.82186 1.3449849 -0.17484812 -0.23289434 4.4426971 -197.82186 0 1382100 -197.82187 -197.82187 -0.044470048 -1.4856742 -1.4021868 2.7544509 -197.82187 0 1382200 -197.82188 -197.82188 0.35461521 0.72301726 0.52632605 -0.18549767 -197.82188 0 1382300 -197.82189 -197.82189 -0.25708264 -0.30432709 -0.14674531 -0.32017551 -197.82189 0 1382400 -197.82189 -197.82189 -0.086117964 0.86412252 0.70215189 -1.8246283 -197.82189 0 1382500 -197.82189 -197.82189 -0.016184862 -0.014734493 -0.014941368 -0.018878726 -197.82189 0 1382600 -197.82189 -197.82189 -0.0026636038 -0.04875277 0.0078814133 0.032880545 -197.82189 0 1382700 -197.82189 -197.82189 0.021757197 0.013769358 0.020116671 0.031385563 -197.82189 0 1382800 -197.82189 -197.82189 0.00067532486 0.0047206517 0.0069580852 -0.0096527624 -197.82189 0 1382900 -197.82189 -197.82189 0.029979311 0.024178386 0.037121866 0.028637682 -197.82189 0 1383000 -197.82189 -197.82189 0.00099561578 0.001039399 0.0010268154 0.0009206329 -197.82189 0 1383100 -197.82189 -197.82189 -1.622803e-08 -3.6247177e-09 8.4256948e-08 -1.2931632e-07 -197.82189 0 1383117 -197.82189 -197.82189 -1.7549431e-09 -3.0563078e-09 -1.3291326e-09 -8.7938876e-10 -197.82189 0 Loop time of 25.5066 on 1 procs for 1319 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 = -197.820366598 -197.821893407 -197.821893407 Force two-norm initial, final = 0.46348 4.57508e-11 Force max component initial, final = 0.422546 1.02491e-11 Final line search alpha, max atom move = 1 1.02491e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.285 | 21.285 | 21.285 | 0.0 | 83.45 Neigh | 2.2808 | 2.2808 | 2.2808 | 0.0 | 8.94 Comm | 0.57949 | 0.57949 | 0.57949 | 0.0 | 2.27 Output | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.08 Modify | 0.0030584 | 0.0030584 | 0.0030584 | 0.0 | 0.01 Other | | 1.338 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 455 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383117 -197.87888 -197.87888 -34.497003 58.194831 -8.8931458 -152.79269 -197.87888 0 1383200 -197.8807 -197.8807 -1.1328222 -2.81916 -5.9276916 5.3483849 -197.8807 0 1383300 -197.88079 -197.88079 -1.6667636 -1.7691148 -1.3427671 -1.8884089 -197.88079 0 1383400 -197.8808 -197.8808 0.34743104 0.015931667 0.34775523 0.67860622 -197.8808 0 1383500 -197.8808 -197.8808 0.020928063 0.80711965 -0.25560376 -0.4887317 -197.8808 0 1383600 -197.88081 -197.88081 0.013653666 0.01702656 0.013684314 0.010250124 -197.88081 0 1383675 -197.88081 -197.88081 0.0040898879 0.0075730599 0.0030515144 0.0016450894 -197.88081 0 Loop time of 11.3495 on 1 procs for 558 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 = -197.878879686 -197.880805235 -197.880805235 Force two-norm initial, final = 0.534159 3.41787e-05 Force max component initial, final = 0.490991 2.43225e-05 Final line search alpha, max atom move = 1 2.43225e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0356 | 9.0356 | 9.0356 | 0.0 | 79.61 Neigh | 1.3915 | 1.3915 | 1.3915 | 0.0 | 12.26 Comm | 0.36994 | 0.36994 | 0.36994 | 0.0 | 3.26 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.19 Other | | 0.5304 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 273 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383675 -197.94154 -197.94154 -39.213246 59.397815 -2.5181678 -174.51939 -197.94154 0 1383700 -197.94348 -197.94348 -15.346553 -18.771206 -20.969664 -6.2987899 -197.94348 0 1383800 -197.94377 -197.94377 -0.75634758 -1.2090783 -0.76731859 -0.29264582 -197.94377 0 1383900 -197.94378 -197.94378 0.095668179 0.57811839 -0.47025305 0.1791392 -197.94378 0 1384000 -197.94378 -197.94378 -0.22408962 -0.082640943 -0.28544943 -0.30417849 -197.94378 0 1384100 -197.94378 -197.94378 -0.2232767 -0.37254728 0.020310453 -0.31759326 -197.94378 0 1384200 -197.94378 -197.94378 -0.021045212 -0.013424878 0.081806319 -0.13151708 -197.94378 0 1384300 -197.94378 -197.94378 -0.0042319579 -0.015272826 0.0079445204 -0.0053675677 -197.94378 0 1384400 -197.94378 -197.94378 -0.058618729 -0.045817512 -0.032318675 -0.09772 -197.94378 0 1384500 -197.94378 -197.94378 4.1410677e-05 5.7356348e-05 5.449797e-05 1.2377713e-05 -197.94378 0 1384567 -197.94378 -197.94378 -5.1632459e-06 -5.760717e-06 -4.3456249e-06 -5.3833957e-06 -197.94378 0 Loop time of 16.4404 on 1 procs for 892 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 = -197.941538764 -197.943778817 -197.943778817 Force two-norm initial, final = 0.600244 3.31586e-08 Force max component initial, final = 0.560646 1.84963e-08 Final line search alpha, max atom move = 1 1.84963e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.48 | 14.48 | 14.48 | 0.0 | 88.07 Neigh | 0.62089 | 0.62089 | 0.62089 | 0.0 | 3.78 Comm | 0.42282 | 0.42282 | 0.42282 | 0.0 | 2.57 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.018876 | 0.018876 | 0.018876 | 0.0 | 0.11 Other | | 0.8977 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23213 ave 23213 max 23213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23213 Ave neighs/atom = 200.112 Neighbor list builds = 130 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 : 1384567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384567 -198.00465 -198.00465 -30.076313 56.402613 -1.8896854 -144.74187 -198.00465 0 1384600 -198.00636 -198.00636 3.357175 18.281864 7.860807 -16.071146 -198.00636 0 1384700 -198.00653 -198.00653 -0.35277216 0.22902453 2.1815756 -3.4689166 -198.00653 0 1384800 -198.00656 -198.00656 1.0781636 -0.28278507 0.52867992 2.9885961 -198.00656 0 1384900 -198.00657 -198.00657 0.00065860255 -0.035597592 -0.048727846 0.086301245 -198.00657 0 1385000 -198.00657 -198.00657 -0.0055128103 0.010464489 -0.0068285143 -0.020174406 -198.00657 0 1385100 -198.00657 -198.00657 -0.0046629754 -0.0019415168 -0.032291548 0.020244139 -198.00657 0 1385200 -198.00657 -198.00657 0.020713111 0.019767624 0.017713121 0.024658589 -198.00657 0 1385300 -198.00657 -198.00657 0.00077249263 0.00079968198 -0.00060765114 0.0021254471 -198.00657 0 1385379 -198.00657 -198.00657 -3.0586263e-05 -0.00019096226 7.1931145e-05 2.7272326e-05 -198.00657 0 Loop time of 16.0552 on 1 procs for 812 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 = -198.004645518 -198.006566468 -198.006566468 Force two-norm initial, final = 0.508064 1.7047e-06 Force max component initial, final = 0.464855 6.13005e-07 Final line search alpha, max atom move = 1 6.13005e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 84.04 Neigh | 1.4841 | 1.4841 | 1.4841 | 0.0 | 9.24 Comm | 0.36839 | 0.36839 | 0.36839 | 0.0 | 2.29 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.018484 | 0.018484 | 0.018484 | 0.0 | 0.12 Other | | 0.6905 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 Neighbor list builds = 307 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385379 -198.06325 -198.06325 -34.003215 50.21577 2.1745268 -154.39994 -198.06325 0 1385400 -198.06477 -198.06477 -10.616716 1.1178431 -9.9257707 -23.042221 -198.06477 0 1385500 -198.06513 -198.06513 -8.3891314 -7.9464666 -7.6391232 -9.5818045 -198.06513 0 1385600 -198.06514 -198.06514 -0.15869712 -0.31366735 -0.52209715 0.35967314 -198.06514 0 1385700 -198.06514 -198.06514 -0.060951287 -0.032664448 -0.072490661 -0.077698753 -198.06514 0 1385800 -198.06514 -198.06514 0.063588505 -0.17463815 0.33042024 0.034983428 -198.06514 0 1385900 -198.06514 -198.06514 0.015198209 -0.01347086 -0.038835328 0.097900814 -198.06514 0 1386000 -198.06514 -198.06514 0.057402566 0.21030987 -0.037594408 -0.00050776648 -198.06514 0 1386100 -198.06514 -198.06514 0.06259221 0.14303747 0.011583203 0.033155955 -198.06514 0 1386200 -198.06514 -198.06514 -0.00028694186 -0.0066593967 0.0047903043 0.0010082669 -198.06514 0 1386300 -198.06514 -198.06514 -5.9328071e-06 5.3192217e-06 -1.9218142e-05 -3.8995013e-06 -198.06514 0 1386400 -198.06514 -198.06514 -1.2413312e-08 -2.1916048e-07 1.4251377e-07 3.940678e-08 -198.06514 0 1386500 -198.06514 -198.06514 -7.4942882e-09 1.400837e-08 -5.2941339e-09 -3.1197101e-08 -198.06514 0 1386523 -198.06514 -198.06514 3.2053318e-09 -1.8413106e-09 -2.9864762e-08 4.1322068e-08 -198.06514 0 Loop time of 20.7868 on 1 procs for 1144 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 = -198.063253799 -198.065143054 -198.065143054 Force two-norm initial, final = 0.529149 1.64453e-10 Force max component initial, final = 0.495766 1.32709e-10 Final line search alpha, max atom move = 1 1.32709e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 89.03 Neigh | 0.62097 | 0.62097 | 0.62097 | 0.0 | 2.99 Comm | 0.49069 | 0.49069 | 0.49069 | 0.0 | 2.36 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.043708 | 0.043708 | 0.043708 | 0.0 | 0.21 Other | | 1.125 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 1386523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386523 -198.11379 -198.11379 -30.213655 37.159699 7.0183196 -134.81898 -198.11379 0 1386600 -198.11512 -198.11512 10.988423 14.972163 9.5992196 8.3938859 -198.11512 0 1386700 -198.1152 -198.1152 2.9476176 -3.0196458 1.4170296 10.445469 -198.1152 0 1386800 -198.11523 -198.11523 0.56160684 1.9511633 2.3323192 -2.598662 -198.11523 0 1386900 -198.11523 -198.11523 0.15778592 0.16516052 0.20953054 0.098666711 -198.11523 0 1387000 -198.11523 -198.11523 0.13246433 0.21401417 0.46410348 -0.28072466 -198.11523 0 1387100 -198.11523 -198.11523 -0.0012642303 0.0094023902 -0.017785055 0.0045899736 -198.11523 0 1387140 -198.11523 -198.11523 -0.00071781371 -0.0067349824 0.0024559099 0.0021256314 -198.11523 0 Loop time of 12.9263 on 1 procs for 617 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 = -198.113788557 -198.115234713 -198.115234713 Force two-norm initial, final = 0.45623 2.50532e-05 Force max component initial, final = 0.432792 2.16116e-05 Final line search alpha, max atom move = 1 2.16116e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.077 | 10.077 | 10.077 | 0.0 | 77.96 Neigh | 1.7614 | 1.7614 | 1.7614 | 0.0 | 13.63 Comm | 0.3959 | 0.3959 | 0.3959 | 0.0 | 3.06 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 0.01 Other | | 0.6898 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 372 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387140 -198.15248 -198.15248 -10.125785 31.723238 18.036719 -80.137311 -198.15248 0 1387200 -198.15311 -198.15311 -0.69148231 -0.65541363 -0.15712724 -1.2619061 -198.15311 0 1387300 -198.15315 -198.15315 0.42211333 0.59272776 0.31667656 0.35693567 -198.15315 0 1387400 -198.15315 -198.15315 0.088416632 -0.070399006 0.90880674 -0.57315784 -198.15315 0 1387500 -198.15315 -198.15315 -0.0017078606 -0.0015380134 -0.0019504723 -0.0016350963 -198.15315 0 1387600 -198.15315 -198.15315 1.8936298e-05 -0.00018013384 0.00024172464 -4.7819121e-06 -198.15315 0 1387700 -198.15315 -198.15315 6.8597648e-05 9.6067189e-05 7.8843537e-05 3.0882217e-05 -198.15315 0 1387800 -198.15315 -198.15315 5.9050663e-07 2.5529548e-07 1.0080684e-06 5.0815598e-07 -198.15315 0 1387900 -198.15315 -198.15315 -1.7224906e-09 -3.6519237e-09 -5.276137e-09 3.760589e-09 -198.15315 0 1387964 -198.15315 -198.15315 -2.7810666e-09 -1.2946318e-09 -1.7602008e-09 -5.2883671e-09 -198.15315 0 Loop time of 15.2377 on 1 procs for 824 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 = -198.152480207 -198.153154157 -198.153154157 Force two-norm initial, final = 0.288366 2.15857e-11 Force max component initial, final = 0.257203 1.69761e-11 Final line search alpha, max atom move = 1 1.69761e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 87.66 Neigh | 0.69022 | 0.69022 | 0.69022 | 0.0 | 4.53 Comm | 0.3528 | 0.3528 | 0.3528 | 0.0 | 2.32 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.15 Other | | 0.8153 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387964 -198.17556 -198.17556 -3.6445793 10.967429 23.857729 -45.758896 -198.17556 0 1388000 -198.17576 -198.17576 7.3580225 11.186152 7.3710739 3.5168417 -198.17576 0 1388100 -198.17579 -198.17579 0.03176179 0.022794187 -0.058627137 0.13111832 -198.17579 0 1388200 -198.17579 -198.17579 -0.04755843 -0.043962738 0.016719255 -0.11543181 -198.17579 0 1388300 -198.17579 -198.17579 0.14264502 0.17223958 0.099505535 0.15618996 -198.17579 0 1388400 -198.17579 -198.17579 -0.00049893188 -0.001937732 0.0038696945 -0.0034287582 -198.17579 0 1388447 -198.17579 -198.17579 0.005391026 0.0046260251 0.0065659257 0.0049811271 -198.17579 0 Loop time of 8.90823 on 1 procs for 483 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 = -198.175558967 -198.175789621 -198.175789621 Force two-norm initial, final = 0.17275 3.06002e-05 Force max component initial, final = 0.146854 2.10699e-05 Final line search alpha, max atom move = 1 2.10699e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9729 | 7.9729 | 7.9729 | 0.0 | 89.50 Neigh | 0.35153 | 0.35153 | 0.35153 | 0.0 | 3.95 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 2.10 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.01 Other | | 0.3956 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 1388447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388447 -198.1816 -198.1816 -2.4354139 -18.623856 25.707127 -14.389513 -198.1816 0 1388500 -198.18163 -198.18163 -0.2145437 -0.43376422 -0.19565998 -0.014206896 -198.18163 0 1388600 -198.18163 -198.18163 0.072314909 0.057462103 0.13125315 0.028229476 -198.18163 0 1388700 -198.18163 -198.18163 -0.059197088 -0.053842165 -0.063797279 -0.05995182 -198.18163 0 1388800 -198.18163 -198.18163 -0.01582237 0.091663383 -0.035928763 -0.10320173 -198.18163 0 1388894 -198.18163 -198.18163 -4.9362875e-05 -0.0006905958 0.00010949952 0.00043300766 -198.18163 0 Loop time of 7.93996 on 1 procs for 447 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 = -198.181597834 -198.181634569 -198.181634569 Force two-norm initial, final = 0.112479 5.26527e-06 Force max component initial, final = 0.0824995 2.21641e-06 Final line search alpha, max atom move = 1 2.21641e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1993 | 7.1993 | 7.1993 | 0.0 | 90.67 Neigh | 0.13405 | 0.13405 | 0.13405 | 0.0 | 1.69 Comm | 0.16355 | 0.16355 | 0.16355 | 0.0 | 2.06 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.4418 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1388894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388894 -198.17133 -198.17133 1.4518437 -44.953293 32.392996 16.915829 -198.17133 0 1388900 -198.17138 -198.17138 -2.1123139 8.6214852 -12.8141 -2.1443268 -198.17138 0 1389000 -198.17139 -198.17139 0.32022335 0.41380842 0.56328203 -0.016420406 -198.17139 0 1389100 -198.17139 -198.17139 -0.043480855 -0.014234391 0.0080772925 -0.12428547 -198.17139 0 1389200 -198.17139 -198.17139 -0.11550284 -0.019531128 -0.22439798 -0.10257941 -198.17139 0 1389300 -198.17139 -198.17139 0.00025588439 0.00064297455 0.001285759 -0.0011610803 -198.17139 0 1389400 -198.17139 -198.17139 -0.00019368057 -0.00023458969 -0.00011387271 -0.00023257931 -198.17139 0 1389466 -198.17139 -198.17139 -6.9514732e-05 -8.5168041e-05 -4.7880598e-05 -7.5495557e-05 -198.17139 0 Loop time of 10.1201 on 1 procs for 572 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 = -198.171326726 -198.171393353 -198.171393353 Force two-norm initial, final = 0.18661 4.78237e-07 Force max component initial, final = 0.144262 2.73376e-07 Final line search alpha, max atom move = 1 2.73376e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0813 | 9.0813 | 9.0813 | 0.0 | 89.73 Neigh | 0.17632 | 0.17632 | 0.17632 | 0.0 | 1.74 Comm | 0.22602 | 0.22602 | 0.22602 | 0.0 | 2.23 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.01 Other | | 0.6349 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 1389466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389466 -198.14733 -198.14733 -4.8723747 -67.528213 11.534577 41.376512 -198.14733 0 1389500 -198.14758 -198.14758 0.17222722 -0.086922764 -0.21116505 0.81476948 -198.14758 0 1389600 -198.1476 -198.1476 0.25641369 0.22802628 0.20025166 0.34096312 -198.1476 0 1389700 -198.1476 -198.1476 -0.057015115 0.21980017 0.23323562 -0.62408114 -198.1476 0 1389800 -198.1476 -198.1476 0.32614523 0.16952795 0.17990224 0.62900549 -198.1476 0 1389900 -198.1476 -198.1476 0.0076434464 0.020940275 0.0096009937 -0.0076109297 -198.1476 0 1390000 -198.1476 -198.1476 0.019771929 0.018826321 0.0045027515 0.035986714 -198.1476 0 1390100 -198.1476 -198.1476 0.012225895 -0.0048622259 -0.0073469287 0.048886838 -198.1476 0 1390200 -198.1476 -198.1476 -0.0081032219 -0.0029298423 -0.0017586797 -0.019621144 -198.1476 0 1390300 -198.1476 -198.1476 -0.0015366548 -0.0037827994 -0.0038360579 0.003008893 -198.1476 0 1390400 -198.1476 -198.1476 0.0031389051 0.0021906762 0.0030295403 0.0041964988 -198.1476 0 1390401 -198.1476 -198.1476 -0.0003458821 0.00033492434 2.6649608e-05 -0.0013992202 -198.1476 0 Loop time of 16.925 on 1 procs for 935 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 = -198.147334266 -198.147596847 -198.147596847 Force two-norm initial, final = 0.259284 8.57856e-06 Force max component initial, final = 0.216711 4.48973e-06 Final line search alpha, max atom move = 1 4.48973e-06 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.329 | 15.329 | 15.329 | 0.0 | 90.57 Neigh | 0.49073 | 0.49073 | 0.49073 | 0.0 | 2.90 Comm | 0.22786 | 0.22786 | 0.22786 | 0.0 | 1.35 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.038958 | 0.038958 | 0.038958 | 0.0 | 0.23 Other | | 0.8385 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1390401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390401 -198.11239 -198.11239 9.1426306 -69.388387 22.99456 73.821719 -198.11239 0 1390500 -198.11297 -198.11297 2.8195809 3.9988469 3.4521162 1.0077796 -198.11297 0 1390600 -198.11298 -198.11298 -0.48840943 -0.77943009 -0.28993554 -0.39586267 -198.11298 0 1390700 -198.11298 -198.11298 -0.092542101 -0.004484796 -0.08607137 -0.18707014 -198.11298 0 1390800 -198.11298 -198.11298 1.3569609e-07 -0.00066532787 0.0017225035 -0.0010567685 -198.11298 0 1390900 -198.11298 -198.11298 -1.3078207e-06 9.3561392e-06 4.9387768e-05 -6.2667369e-05 -198.11298 0 1391000 -198.11298 -198.11298 -1.1838436e-07 -1.6111144e-07 -1.2934744e-08 -1.811069e-07 -198.11298 0 1391094 -198.11298 -198.11298 1.2088879e-08 2.0987788e-09 2.1837343e-08 1.2330516e-08 -198.11298 0 Loop time of 12.5485 on 1 procs for 693 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 = -198.112391346 -198.112976014 -198.112976014 Force two-norm initial, final = 0.337688 8.91937e-11 Force max component initial, final = 0.236911 7.00755e-11 Final line search alpha, max atom move = 1 7.00755e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 88.86 Neigh | 0.36075 | 0.36075 | 0.36075 | 0.0 | 2.87 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 1.74 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.01 Other | | 0.8163 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1391094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391094 -198.07066 -198.07066 6.3882265 -87.656982 22.86686 83.954802 -198.07066 0 1391100 -198.0712 -198.0712 -2.5331129 -1.9403601 -0.92519093 -4.7337875 -198.0712 0 1391200 -198.07141 -198.07141 -0.13708482 1.0322182 0.86626829 -2.309741 -198.07141 0 1391300 -198.07144 -198.07144 0.61623462 1.6365786 0.78660353 -0.57447826 -198.07144 0 1391400 -198.07144 -198.07144 0.21464198 0.19066068 0.084610152 0.36865511 -198.07144 0 1391500 -198.07144 -198.07144 0.02322921 0.037462484 0.019977374 0.012247773 -198.07144 0 1391600 -198.07144 -198.07144 0.0023475476 0.0040988701 0.0016593748 0.001284398 -198.07144 0 1391700 -198.07144 -198.07144 7.6351121e-05 1.9776736e-05 -7.6302887e-05 0.00028557951 -198.07144 0 1391800 -198.07144 -198.07144 -4.0344861e-06 -3.6691507e-06 -4.4974138e-06 -3.9368939e-06 -198.07144 0 1391900 -198.07144 -198.07144 -2.2815985e-09 -6.6992256e-09 -7.0856129e-09 6.940043e-09 -198.07144 0 1392000 -198.07144 -198.07144 -3.4175027e-11 -1.3503751e-09 -9.3513126e-10 2.1829813e-09 -198.07144 0 1392031 -198.07144 -198.07144 5.1376122e-10 4.2218417e-10 8.0624682e-10 3.1285266e-10 -198.07144 0 Loop time of 17.3235 on 1 procs for 937 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 = -198.070662105 -198.07144271 -198.07144271 Force two-norm initial, final = 0.401407 5.65015e-12 Force max component initial, final = 0.281329 2.58732e-12 Final line search alpha, max atom move = 1 2.58732e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.244 | 15.244 | 15.244 | 0.0 | 88.00 Neigh | 0.67956 | 0.67956 | 0.67956 | 0.0 | 3.92 Comm | 0.51216 | 0.51216 | 0.51216 | 0.0 | 2.96 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 0.01 Other | | 0.8844 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1392031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392031 -198.02638 -198.02638 16.781293 -81.643233 33.926047 98.061067 -198.02638 0 1392100 -198.02728 -198.02728 -4.7911197 -5.7624375 -3.9668218 -4.6440997 -198.02728 0 1392200 -198.02732 -198.02732 -0.4613424 -0.4783621 -0.88502076 -0.020644344 -198.02732 0 1392300 -198.02733 -198.02733 -0.0694109 0.27493873 -0.23763044 -0.24554099 -198.02733 0 1392400 -198.02733 -198.02733 -0.0033482886 -0.0061831679 -0.029038867 0.025177169 -198.02733 0 1392500 -198.02733 -198.02733 0.024844447 0.048643984 0.088129072 -0.062239716 -198.02733 0 1392600 -198.02733 -198.02733 0.0026915994 0.0031005229 0.0032619827 0.0017122925 -198.02733 0 1392700 -198.02733 -198.02733 3.1410042e-05 2.3366664e-05 2.8383825e-05 4.2479637e-05 -198.02733 0 1392800 -198.02733 -198.02733 7.4348784e-07 5.069351e-07 1.0424264e-06 6.8110197e-07 -198.02733 0 1392900 -198.02733 -198.02733 -1.6563164e-08 -1.6017427e-08 -1.337437e-08 -2.0297696e-08 -198.02733 0 1392992 -198.02733 -198.02733 -7.0387898e-10 -5.7231373e-10 5.4683892e-10 -2.0861621e-09 -198.02733 0 Loop time of 17.9531 on 1 procs for 961 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 = -198.026379357 -198.0273289 -198.0273289 Force two-norm initial, final = 0.429366 1.22948e-11 Force max component initial, final = 0.314735 6.69467e-12 Final line search alpha, max atom move = 1 6.69467e-12 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.74 | 15.74 | 15.74 | 0.0 | 87.67 Neigh | 0.8468 | 0.8468 | 0.8468 | 0.0 | 4.72 Comm | 0.41617 | 0.41617 | 0.41617 | 0.0 | 2.32 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022787 | 0.022787 | 0.022787 | 0.0 | 0.13 Other | | 0.9268 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 188 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392992 -197.9838 -197.9838 28.192685 -56.045419 31.846617 108.77685 -197.9838 0 1393000 -197.98445 -197.98445 -30.704032 -36.179885 -47.657719 -8.2744911 -197.98445 0 1393100 -197.98477 -197.98477 -3.1851059 -1.6374891 -2.5091561 -5.4086727 -197.98477 0 1393200 -197.98479 -197.98479 0.17835317 0.21063841 -0.0419986 0.36641971 -197.98479 0 1393300 -197.98479 -197.98479 0.067869968 0.033457556 0.071470327 0.098682021 -197.98479 0 1393400 -197.98479 -197.98479 0.00047170666 -0.00067427907 0.0066060035 -0.0045166044 -197.98479 0 1393500 -197.98479 -197.98479 2.0588637e-06 -8.3823224e-06 -1.1117425e-05 2.5676339e-05 -197.98479 0 1393600 -197.98479 -197.98479 4.7639177e-08 6.5026875e-07 -6.3062893e-07 1.2327771e-07 -197.98479 0 1393672 -197.98479 -197.98479 9.6178445e-09 3.211991e-08 -2.7298032e-08 2.4031656e-08 -197.98479 0 Loop time of 12.865 on 1 procs for 680 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 = -197.98379527 -197.984790099 -197.984790099 Force two-norm initial, final = 0.41177 1.59962e-10 Force max component initial, final = 0.349169 1.03146e-10 Final line search alpha, max atom move = 1 1.03146e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 85.18 Neigh | 0.82275 | 0.82275 | 0.82275 | 0.0 | 6.40 Comm | 0.3687 | 0.3687 | 0.3687 | 0.0 | 2.87 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.01 Other | | 0.7126 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393672 -197.94557 -197.94557 23.468577 -53.968125 25.873582 98.500273 -197.94557 0 1393700 -197.94628 -197.94628 -1.2008095 -10.478771 7.2309258 -0.35458313 -197.94628 0 1393800 -197.94636 -197.94636 1.10778 -1.4799595 2.7537795 2.04952 -197.94636 0 1393900 -197.94637 -197.94637 -0.050015776 0.071951193 0.61140286 -0.83340139 -197.94637 0 1394000 -197.94637 -197.94637 0.89096211 1.0232489 0.37432167 1.2753157 -197.94637 0 1394100 -197.94637 -197.94637 -0.13611257 -0.21908094 -0.18226554 -0.0069912361 -197.94637 0 1394200 -197.94637 -197.94637 -0.025312608 0.00061904153 -0.0033100686 -0.073246796 -197.94637 0 1394300 -197.94637 -197.94637 0.047841312 0.089266158 0.065732023 -0.011474245 -197.94637 0 1394400 -197.94637 -197.94637 0.027207225 0.11603415 0.17278114 -0.20719362 -197.94637 0 1394500 -197.94637 -197.94637 0.017216848 0.010457118 0.023094362 0.018099064 -197.94637 0 1394600 -197.94637 -197.94637 6.9111477e-05 0.00011379978 2.2614286e-05 7.0920361e-05 -197.94637 0 1394700 -197.94637 -197.94637 7.358028e-07 -3.0527607e-06 2.9539944e-06 2.3061747e-06 -197.94637 0 1394800 -197.94637 -197.94637 -3.3499571e-10 9.2047303e-09 5.6898841e-09 -1.5899601e-08 -197.94637 0 1394900 -197.94637 -197.94637 4.5901079e-10 2.6056021e-09 5.1599078e-09 -6.3884776e-09 -197.94637 0 1394965 -197.94637 -197.94637 -1.6449752e-09 2.5591223e-10 -3.5388444e-09 -1.6519934e-09 -197.94637 0 Loop time of 23.6713 on 1 procs for 1293 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 = -197.94557295 -197.946373935 -197.946373935 Force two-norm initial, final = 0.375215 1.29503e-11 Force max component initial, final = 0.31624 1.13622e-11 Final line search alpha, max atom move = 1 1.13622e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.116 | 21.116 | 21.116 | 0.0 | 89.21 Neigh | 1.0461 | 1.0461 | 1.0461 | 0.0 | 4.42 Comm | 0.51763 | 0.51763 | 0.51763 | 0.0 | 2.19 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.09 Modify | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.02 Other | | 0.9667 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394965 -197.91394 -197.91394 23.632467 -54.162564 27.128853 97.931111 -197.91394 0 1395000 -197.91453 -197.91453 -3.4788315 -0.74363567 -4.6356676 -5.0571913 -197.91453 0 1395100 -197.91462 -197.91462 -0.87527115 -1.9337196 -1.0371323 0.34503843 -197.91462 0 1395200 -197.91462 -197.91462 0.19797064 0.012583043 0.13663666 0.4446922 -197.91462 0 1395300 -197.91462 -197.91462 0.14000084 0.65143236 0.713031 -0.94446085 -197.91462 0 1395400 -197.91462 -197.91462 0.012203323 0.021782671 -0.0045400615 0.019367359 -197.91462 0 1395500 -197.91462 -197.91462 0.0031125921 0.0099375511 -0.0062624497 0.005662675 -197.91462 0 1395600 -197.91462 -197.91462 9.2363166e-05 0.0010241051 -0.00044869999 -0.00029831559 -197.91462 0 1395700 -197.91462 -197.91462 -1.3838976e-05 5.3668885e-05 5.2061043e-05 -0.00014724686 -197.91462 0 1395787 -197.91462 -197.91462 -5.0997259e-11 -2.155409e-10 -1.5487808e-09 1.6113299e-09 -197.91462 0 Loop time of 15.1109 on 1 procs for 822 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 = -197.913940202 -197.914623759 -197.914623759 Force two-norm initial, final = 0.373391 1.12262e-10 Force max component initial, final = 0.314463 2.54101e-11 Final line search alpha, max atom move = 1 2.54101e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.466 | 13.466 | 13.466 | 0.0 | 89.11 Neigh | 0.58229 | 0.58229 | 0.58229 | 0.0 | 3.85 Comm | 0.19582 | 0.19582 | 0.19582 | 0.0 | 1.30 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.01 Other | | 0.8648 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395787 -197.89185 -197.89185 6.9894648 -52.25194 19.284495 53.935839 -197.89185 0 1395800 -197.89208 -197.89208 0.05796407 -0.91938592 2.1506294 -1.0573513 -197.89208 0 1395900 -197.89213 -197.89213 -0.37551558 0.23827949 0.49483667 -1.8596629 -197.89213 0 1396000 -197.89213 -197.89213 1.0587559 1.9325112 2.3974329 -1.1536764 -197.89213 0 1396100 -197.89213 -197.89213 1.2785749 1.780808 1.2289302 0.82598656 -197.89213 0 1396200 -197.89214 -197.89214 -0.28244947 -0.28969127 -0.33008747 -0.22756967 -197.89214 0 1396300 -197.89214 -197.89214 0.018473063 0.043639041 -0.10150461 0.11328476 -197.89214 0 1396400 -197.89214 -197.89214 0.063156977 0.060715595 0.068264267 0.060491068 -197.89214 0 1396500 -197.89214 -197.89214 0.09180281 0.046836883 0.072113599 0.15645795 -197.89214 0 1396600 -197.89214 -197.89214 -0.00034844025 -0.003695743 0.0028188317 -0.00016840938 -197.89214 0 1396700 -197.89214 -197.89214 -0.00043331793 -9.7715336e-05 -0.0010378314 -0.0001644071 -197.89214 0 1396800 -197.89214 -197.89214 -4.559414e-07 -5.9263292e-06 2.5886349e-06 1.9698701e-06 -197.89214 0 1396866 -197.89214 -197.89214 3.8021197e-09 3.8121456e-09 1.0155771e-09 6.5786364e-09 -197.89214 0 Loop time of 19.4024 on 1 procs for 1079 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 = -197.891849641 -197.892135531 -197.892135531 Force two-norm initial, final = 0.251693 5.30434e-11 Force max component initial, final = 0.173232 2.11275e-11 Final line search alpha, max atom move = 1 2.11275e-11 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.433 | 17.433 | 17.433 | 0.0 | 89.85 Neigh | 0.50916 | 0.50916 | 0.50916 | 0.0 | 2.62 Comm | 0.37832 | 0.37832 | 0.37832 | 0.0 | 1.95 Output | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.00 Modify | 0.0029626 | 0.0029626 | 0.0029626 | 0.0 | 0.02 Other | | 1.078 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1396866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396866 -197.88047 -197.88047 16.596408 -12.273051 8.9222386 53.140036 -197.88047 0 1396900 -197.8806 -197.8806 -2.0157878 -4.298352 4.6258098 -6.374821 -197.8806 0 1397000 -197.88063 -197.88063 -0.39891871 -2.7303999 -1.1741089 2.7077527 -197.88063 0 1397100 -197.88063 -197.88063 -1.7170367 -2.2399609 -2.832351 -0.078798231 -197.88063 0 1397200 -197.88064 -197.88064 0.51897039 0.23083918 0.45569906 0.87037292 -197.88064 0 1397300 -197.88064 -197.88064 0.067859244 0.039417084 0.092614563 0.071546083 -197.88064 0 1397400 -197.88064 -197.88064 0.052809129 -0.008256112 0.16090051 0.0057829923 -197.88064 0 1397500 -197.88064 -197.88064 0.06628891 0.060972021 0.11009742 0.027797286 -197.88064 0 1397600 -197.88064 -197.88064 0.0030668779 0.044114196 -0.032874439 -0.0020391233 -197.88064 0 1397691 -197.88064 -197.88064 -4.3568865e-05 -6.3336187e-05 -5.6450331e-05 -1.0920077e-05 -197.88064 0 Loop time of 15.2515 on 1 procs for 825 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.880468599 -197.880637095 -197.880637095 Force two-norm initial, final = 0.179123 4.21564e-07 Force max component initial, final = 0.170685 2.03467e-07 Final line search alpha, max atom move = 1 2.03467e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.281 | 13.281 | 13.281 | 0.0 | 87.08 Neigh | 0.77176 | 0.77176 | 0.77176 | 0.0 | 5.06 Comm | 0.39314 | 0.39314 | 0.39314 | 0.0 | 2.58 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.01 Other | | 0.8033 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 144 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 : 1397691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397691 -197.87876 -197.87876 0.32508547 -7.2783949 1.1355513 7.1181 -197.87876 0 1397700 -197.87877 -197.87877 -2.086912 -3.7336285 -1.7415947 -0.78551283 -197.87877 0 1397800 -197.87877 -197.87877 -0.1201079 -0.5613665 0.039446099 0.1615967 -197.87877 0 1397900 -197.87877 -197.87877 -0.043772956 0.098616641 -0.069334892 -0.16060062 -197.87877 0 1398000 -197.87877 -197.87877 0.00090580908 -0.020675367 -0.074295154 0.097687948 -197.87877 0 1398100 -197.87877 -197.87877 -0.068625456 -0.11957145 -0.0031521965 -0.083152725 -197.87877 0 1398200 -197.87877 -197.87877 -0.00046934843 0.0012236463 -0.0014669117 -0.0011647799 -197.87877 0 1398300 -197.87877 -197.87877 0.00014968804 0.0002568241 -3.886537e-05 0.00023110538 -197.87877 0 1398397 -197.87877 -197.87877 -5.6716085e-07 -4.1669323e-06 -1.1224577e-06 3.5879075e-06 -197.87877 0 Loop time of 12.4184 on 1 procs for 706 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.878762008 -197.878770384 -197.878770384 Force two-norm initial, final = 0.0335732 8.43311e-08 Force max component initial, final = 0.0233807 1.63375e-08 Final line search alpha, max atom move = 0.5 8.16877e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 92.93 Neigh | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 0.03 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 1.13 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.01 Other | | 0.7329 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1398397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398397 -197.88618 -197.88618 -3.4827794 4.6961742 -5.3018242 -9.8426883 -197.88618 0 1398400 -197.88618 -197.88618 -0.6613744 -3.5107174 12.184673 -10.658079 -197.88618 0 1398500 -197.8862 -197.8862 0.029314798 0.079524669 0.28188708 -0.27346735 -197.8862 0 1398600 -197.8862 -197.8862 0.16427061 0.018727673 0.30465332 0.16943083 -197.8862 0 1398700 -197.8862 -197.8862 0.01224706 0.065038264 -0.063774804 0.035477721 -197.8862 0 1398800 -197.8862 -197.8862 0.010677313 0.012160574 0.0079781542 0.011893212 -197.8862 0 1398900 -197.8862 -197.8862 -0.0003188399 -0.00032144876 0.00029209254 -0.00092716347 -197.8862 0 1399000 -197.8862 -197.8862 -1.8329499e-06 -8.0209254e-06 7.4348701e-06 -4.9127943e-06 -197.8862 0 1399100 -197.8862 -197.8862 5.8581768e-08 1.6952413e-07 -2.692648e-09 8.9138246e-09 -197.8862 0 1399115 -197.8862 -197.8862 1.4725846e-08 -1.6365215e-09 3.1946383e-08 1.3867677e-08 -197.8862 0 Loop time of 12.7032 on 1 procs for 718 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 = -197.886180931 -197.886203039 -197.886203039 Force two-norm initial, final = 0.0409798 1.40403e-10 Force max component initial, final = 0.0316182 1.02623e-10 Final line search alpha, max atom move = 1 1.02623e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 91.70 Neigh | 0.053281 | 0.053281 | 0.053281 | 0.0 | 0.42 Comm | 0.25226 | 0.25226 | 0.25226 | 0.0 | 1.99 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.01 Other | | 0.7462 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1399115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399115 -197.9035 -197.9035 -1.9173797 30.392778 -10.924636 -25.220281 -197.9035 0 1399200 -197.90361 -197.90361 0.62618157 0.79824955 0.76347226 0.3168229 -197.90361 0 1399300 -197.90362 -197.90362 0.078575965 0.086338208 0.087122082 0.062267605 -197.90362 0 1399400 -197.90362 -197.90362 -0.1511924 -0.12272187 -0.18037724 -0.15047808 -197.90362 0 1399500 -197.90362 -197.90362 0.00026830064 -0.00046921709 0.0020435472 -0.00076942816 -197.90362 0 1399532 -197.90362 -197.90362 0.00010478625 -7.5782932e-05 0.00049890158 -0.0001087599 -197.90362 0 Loop time of 7.72329 on 1 procs for 417 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 = -197.903504936 -197.903616826 -197.903616826 Force two-norm initial, final = 0.133951 5.75587e-06 Force max component initial, final = 0.0976299 1.60267e-06 Final line search alpha, max atom move = 1 1.60267e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8594 | 6.8594 | 6.8594 | 0.0 | 88.82 Neigh | 0.32153 | 0.32153 | 0.32153 | 0.0 | 4.16 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 2.33 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.02 Other | | 0.3607 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1399532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399532 -197.92984 -197.92984 3.1212433 46.036385 -13.94119 -22.731465 -197.92984 0 1399600 -197.93011 -197.93011 -0.24183666 -0.29977237 -0.25863216 -0.16710544 -197.93011 0 1399700 -197.93012 -197.93012 0.28583533 0.45060549 0.41613122 -0.0092307133 -197.93012 0 1399800 -197.93012 -197.93012 -0.0936179 -0.074864478 -0.10649237 -0.099496856 -197.93012 0 1399900 -197.93012 -197.93012 0.0044165143 0.015516902 0.015087706 -0.017355065 -197.93012 0 1400000 -197.93012 -197.93012 0.0078090643 0.015844328 0.015039097 -0.0074562327 -197.93012 0 1400100 -197.93012 -197.93012 0.015693558 0.029069189 0.030551266 -0.01253978 -197.93012 0 1400200 -197.93012 -197.93012 0.0015305941 0.0037774222 0.0040349412 -0.0032205811 -197.93012 0 1400300 -197.93012 -197.93012 0.0005626031 0.00012857521 0.00097059437 0.00058863972 -197.93012 0 1400400 -197.93012 -197.93012 7.882448e-07 5.4632445e-07 1.3514115e-06 4.6699847e-07 -197.93012 0 1400500 -197.93012 -197.93012 -5.1208709e-07 -6.8385641e-07 -4.1573611e-07 -4.3666875e-07 -197.93012 0 Loop time of 17.0247 on 1 procs for 968 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 = -197.929841259 -197.93012157 -197.93012157 Force two-norm initial, final = 0.175075 2.93317e-09 Force max component initial, final = 0.147878 2.19627e-09 Final line search alpha, max atom move = 1 2.19627e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.612 | 15.612 | 15.612 | 0.0 | 91.70 Neigh | 0.21505 | 0.21505 | 0.21505 | 0.0 | 1.26 Comm | 0.33085 | 0.33085 | 0.33085 | 0.0 | 1.94 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.01 Other | | 0.8643 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1400500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400500 -197.96376 -197.96376 -15.240779 45.681536 -21.092879 -70.310994 -197.96376 0 1400600 -197.96436 -197.96436 -0.21532922 -0.39414976 -2.2633577 2.0115198 -197.96436 0 1400700 -197.96438 -197.96438 -2.2165719 -2.804205 -0.3669529 -3.4785578 -197.96438 0 1400800 -197.96438 -197.96438 -0.077995961 -0.10306195 -0.40434597 0.27342004 -197.96438 0 1400900 -197.96438 -197.96438 0.00080843868 -0.16294448 0.024392759 0.14097703 -197.96438 0 1401000 -197.96438 -197.96438 -0.032843925 -0.039885744 -0.037286575 -0.021359455 -197.96438 0 1401100 -197.96438 -197.96438 0.073065351 0.14157701 0.086366466 -0.0087474262 -197.96438 0 1401200 -197.96438 -197.96438 -0.0029644685 0.0079673759 -0.010423851 -0.0064369308 -197.96438 0 1401300 -197.96438 -197.96438 0.039930741 0.020241196 0.046130741 0.053420287 -197.96438 0 1401400 -197.96438 -197.96438 -0.00684803 0.0046190836 -0.0024959042 -0.022667269 -197.96438 0 1401500 -197.96438 -197.96438 0.0012099828 0.0016363348 0.0013395882 0.0006540255 -197.96438 0 1401557 -197.96438 -197.96438 1.149598e-07 -4.6018368e-06 4.1481414e-06 7.9857484e-07 -197.96438 0 Loop time of 18.387 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.96375608 -197.964384924 -197.964384924 Force two-norm initial, final = 0.282414 1.80071e-07 Force max component initial, final = 0.225847 4.41338e-08 Final line search alpha, max atom move = 0.5 2.20669e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.894 | 15.894 | 15.894 | 0.0 | 86.44 Neigh | 1.0012 | 1.0012 | 1.0012 | 0.0 | 5.45 Comm | 0.46782 | 0.46782 | 0.46782 | 0.0 | 2.54 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0023346 | 0.0023346 | 0.0023346 | 0.0 | 0.01 Other | | 1.022 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401557 -198.00375 -198.00375 -11.673411 64.934984 -22.429645 -77.525573 -198.00375 0 1401600 -198.0044 -198.0044 -3.1280655 -1.66335 -2.380971 -5.3398755 -198.0044 0 1401700 -198.00444 -198.00444 2.0147881 1.2498823 2.9052499 1.8892322 -198.00444 0 1401800 -198.00446 -198.00446 -0.25499049 -0.051859174 -0.25027156 -0.46284073 -198.00446 0 1401900 -198.00446 -198.00446 -0.10860926 0.068984715 -0.01279143 -0.38202107 -198.00446 0 1402000 -198.00446 -198.00446 -0.049054381 0.055195792 -0.012378606 -0.18998033 -198.00446 0 1402100 -198.00446 -198.00446 0.025696425 0.025513945 0.024678644 0.026896685 -198.00446 0 1402200 -198.00446 -198.00446 -0.0028125939 -0.0078860972 -0.0048995097 0.0043478253 -198.00446 0 1402300 -198.00446 -198.00446 -0.0001240884 -0.00065890538 0.001730512 -0.0014438718 -198.00446 0 1402327 -198.00446 -198.00446 6.9924844e-06 0.00016845198 -0.00014631186 -1.16267e-06 -198.00446 0 Loop time of 13.6745 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.003746713 -198.004457191 -198.004457191 Force two-norm initial, final = 0.337855 8.99602e-07 Force max component initial, final = 0.24897 5.4077e-07 Final line search alpha, max atom move = 1 5.4077e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.669 | 11.669 | 11.669 | 0.0 | 85.33 Neigh | 0.79934 | 0.79934 | 0.79934 | 0.0 | 5.85 Comm | 0.38718 | 0.38718 | 0.38718 | 0.0 | 2.83 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.16 Other | | 0.7966 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402327 -198.04669 -198.04669 -24.850065 53.385189 -27.852824 -100.08256 -198.04669 0 1402400 -198.04761 -198.04761 2.2760636 4.2264385 5.7341818 -3.1324295 -198.04761 0 1402500 -198.04768 -198.04768 -1.163414 -5.4209917 -4.2989802 6.22973 -198.04768 0 1402600 -198.04769 -198.04769 2.5910696 1.6229897 4.5177037 1.6325154 -198.04769 0 1402700 -198.0477 -198.0477 -0.023023081 -0.033411305 -0.055716012 0.020058073 -198.0477 0 1402800 -198.0477 -198.0477 -0.012267988 -0.027111246 0.052806945 -0.062499662 -198.0477 0 1402900 -198.0477 -198.0477 -0.0022497507 0.0025120473 0.0076703113 -0.016931611 -198.0477 0 1403000 -198.0477 -198.0477 -0.0056554576 0.012442626 -0.010943508 -0.018465491 -198.0477 0 1403100 -198.0477 -198.0477 0.0028181414 0.0055149185 0.00047573769 0.0024637679 -198.0477 0 1403200 -198.0477 -198.0477 -8.5484295e-05 -0.00028399143 -0.0003823333 0.00040987184 -198.0477 0 1403300 -198.0477 -198.0477 -9.2465106e-07 -5.8808146e-07 -1.1088712e-06 -1.0770006e-06 -198.0477 0 1403400 -198.0477 -198.0477 9.1945567e-08 2.6498998e-07 -1.9856884e-07 2.0941556e-07 -198.0477 0 1403500 -198.0477 -198.0477 -7.6509246e-10 -1.242028e-09 1.2423439e-10 -1.1774838e-09 -198.0477 0 1403600 -198.0477 -198.0477 7.5146699e-10 5.2602215e-10 -4.1950232e-10 2.1478811e-09 -198.0477 0 1403700 -198.0477 -198.0477 -2.4424983e-09 6.0645874e-10 -5.1264191e-10 -7.4213118e-09 -198.0477 0 1403800 -198.0477 -198.0477 -1.091424e-09 -2.2082705e-09 -3.125328e-10 -7.5346876e-10 -198.0477 0 1403869 -198.0477 -198.0477 2.9244267e-09 4.5300167e-09 2.38886e-09 1.8544035e-09 -198.0477 0 Loop time of 26.7595 on 1 procs for 1542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.046690102 -198.047696319 -198.047696319 Force two-norm initial, final = 0.380902 1.78637e-11 Force max component initial, final = 0.32137 1.454e-11 Final line search alpha, max atom move = 1 1.454e-11 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 86.61 Neigh | 1.4037 | 1.4037 | 1.4037 | 0.0 | 5.25 Comm | 0.77897 | 0.77897 | 0.77897 | 0.0 | 2.91 Output | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.00 Modify | 0.0035846 | 0.0035846 | 0.0035846 | 0.0 | 0.01 Other | | 1.397 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 276 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403869 -198.08985 -198.08985 -15.617228 74.045371 -30.394544 -90.502511 -198.08985 0 1403900 -198.09065 -198.09065 4.372128 13.115856 2.3422104 -2.3416825 -198.09065 0 1404000 -198.09075 -198.09075 -2.1067401 0.7359582 0.70517952 -7.761358 -198.09075 0 1404100 -198.09077 -198.09077 -0.86600858 -0.23750735 -2.3254748 -0.035043596 -198.09077 0 1404200 -198.09077 -198.09077 0.027627558 -0.0065734315 0.18006 -0.090603897 -198.09077 0 1404300 -198.09077 -198.09077 0.041683095 0.0918332 0.026340311 0.0068757753 -198.09077 0 1404400 -198.09077 -198.09077 0.0032570942 -0.010172556 0.0051146782 0.014829161 -198.09077 0 1404500 -198.09077 -198.09077 0.0024475528 0.027401035 -0.0038068875 -0.016251489 -198.09077 0 1404600 -198.09077 -198.09077 3.1933187e-05 -0.00041902625 0.00080928947 -0.00029446366 -198.09077 0 1404700 -198.09077 -198.09077 7.2916632e-06 5.1281335e-06 9.0034757e-06 7.7433806e-06 -198.09077 0 1404800 -198.09077 -198.09077 1.6691368e-07 1.8234299e-07 1.390237e-07 1.7937437e-07 -198.09077 0 1404900 -198.09077 -198.09077 -3.9138757e-09 1.2693952e-09 -9.3286806e-09 -3.6823418e-09 -198.09077 0 1404949 -198.09077 -198.09077 -1.7556865e-10 3.3105019e-11 -2.1711937e-10 -3.4269162e-10 -198.09077 0 Loop time of 18.9342 on 1 procs for 1080 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08984961 -198.090771857 -198.090771857 Force two-norm initial, final = 0.393323 1.56825e-12 Force max component initial, final = 0.290553 1.10036e-12 Final line search alpha, max atom move = 1 1.10036e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 87.00 Neigh | 1.0842 | 1.0842 | 1.0842 | 0.0 | 5.73 Comm | 0.40971 | 0.40971 | 0.40971 | 0.0 | 2.16 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.12 Other | | 0.9447 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23269 ave 23269 max 23269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23269 Ave neighs/atom = 200.595 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404949 -198.12864 -198.12864 -13.409057 71.97007 -31.477982 -80.719259 -198.12864 0 1405000 -198.12935 -198.12935 -0.66611305 1.1683787 -2.5346559 -0.63206199 -198.12935 0 1405100 -198.12939 -198.12939 -0.02726325 -0.088965608 0.13509926 -0.12792341 -198.12939 0 1405200 -198.1294 -198.1294 0.035318577 0.047370343 -0.026880655 0.085466043 -198.1294 0 1405300 -198.1294 -198.1294 -0.010028257 -0.010083408 -0.014738058 -0.0052633063 -198.1294 0 1405400 -198.1294 -198.1294 -0.00020022382 -0.00040460177 -0.00049508363 0.00029901395 -198.1294 0 1405411 -198.1294 -198.1294 0.00080643669 0.0013907125 -0.00022191714 0.0012505147 -198.1294 0 Loop time of 7.99488 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.128637212 -198.129395581 -198.129395581 Force two-norm initial, final = 0.366383 6.10414e-06 Force max component initial, final = 0.259111 4.46229e-06 Final line search alpha, max atom move = 1 4.46229e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8769 | 6.8769 | 6.8769 | 0.0 | 86.02 Neigh | 0.32139 | 0.32139 | 0.32139 | 0.0 | 4.02 Comm | 0.26517 | 0.26517 | 0.26517 | 0.0 | 3.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.01 Other | | 0.5303 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1405411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405411 -198.15917 -198.15917 -9.6315769 65.134734 -31.679835 -62.34963 -198.15917 0 1405500 -198.15966 -198.15966 -2.8917661 -5.0915196 -3.6398106 0.056031951 -198.15966 0 1405600 -198.15968 -198.15968 -0.52877745 -0.036919522 0.079785518 -1.6291983 -198.15968 0 1405700 -198.1597 -198.1597 1.1570401 1.8862539 1.182957 0.40190945 -198.1597 0 1405800 -198.15971 -198.15971 0.0051021889 -0.033471051 0.080916441 -0.032138824 -198.15971 0 1405900 -198.15971 -198.15971 0.074834857 -0.042775326 0.1337057 0.1335742 -198.15971 0 1406000 -198.15971 -198.15971 -0.012533295 0.087707502 -0.11297453 -0.012332863 -198.15971 0 1406100 -198.15971 -198.15971 -0.045229309 -0.064639486 -0.03824906 -0.03279938 -198.15971 0 1406200 -198.15971 -198.15971 0.0036801928 0.0074172043 -0.01690436 0.020527734 -198.15971 0 1406300 -198.15971 -198.15971 0.029203856 0.079650961 0.042127038 -0.034166431 -198.15971 0 1406400 -198.15971 -198.15971 0.0045432407 -0.014396545 0.019623881 0.0084023864 -198.15971 0 1406500 -198.15971 -198.15971 4.4172218e-05 0.00010395217 -6.1241044e-05 8.9805524e-05 -198.15971 0 1406578 -198.15971 -198.15971 8.2550848e-07 9.1098663e-07 8.5268698e-07 7.1285182e-07 -198.15971 0 Loop time of 21.1564 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.15916935 -198.159708925 -198.159708925 Force two-norm initial, final = 0.310379 4.91921e-09 Force max component initial, final = 0.209061 2.92271e-09 Final line search alpha, max atom move = 1 2.92271e-09 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.894 | 17.894 | 17.894 | 0.0 | 84.58 Neigh | 1.7459 | 1.7459 | 1.7459 | 0.0 | 8.25 Comm | 0.3359 | 0.3359 | 0.3359 | 0.0 | 1.59 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0025296 | 0.0025296 | 0.0025296 | 0.0 | 0.01 Other | | 1.178 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 392 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406578 -198.17818 -198.17818 -16.817993 55.647266 -35.43643 -70.664815 -198.17818 0 1406600 -198.17842 -198.17842 -5.2689804 -4.4523416 -4.8707306 -6.4838691 -198.17842 0 1406700 -198.17849 -198.17849 -1.2830101 -1.1436049 -1.8280338 -0.87739147 -198.17849 0 1406800 -198.17851 -198.17851 -0.042793997 -0.035433285 0.051058396 -0.1440071 -198.17851 0 1406900 -198.17851 -198.17851 0.014448043 -0.018453968 0.014917386 0.046880711 -198.17851 0 1407000 -198.17851 -198.17851 -0.0017175092 0.0017445924 0.0020557232 -0.0089528434 -198.17851 0 1407100 -198.17851 -198.17851 -1.8295998e-05 8.0874392e-05 -0.00010105414 -3.4708247e-05 -198.17851 0 Loop time of 9.33391 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178176494 -198.178505399 -198.178505399 Force two-norm initial, final = 0.311795 4.91219e-07 Force max component initial, final = 0.226784 3.24333e-07 Final line search alpha, max atom move = 1 3.24333e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9715 | 7.9715 | 7.9715 | 0.0 | 85.40 Neigh | 0.63356 | 0.63356 | 0.63356 | 0.0 | 6.79 Comm | 0.25325 | 0.25325 | 0.25325 | 0.0 | 2.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.4744 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 201 Neighbor list builds = 158 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407100 -198.18281 -198.18281 -4.8530552 31.435463 -34.541536 -11.453092 -198.18281 0 1407200 -198.18285 -198.18285 0.25610574 0.40490083 0.25335043 0.11006596 -198.18285 0 1407300 -198.18285 -198.18285 0.051421508 0.12580947 0.15783773 -0.12938268 -198.18285 0 1407400 -198.18285 -198.18285 0.056048358 0.020686866 -0.038243109 0.18570132 -198.18285 0 1407500 -198.18285 -198.18285 -0.066727962 -0.29504135 0.29872809 -0.20387063 -198.18285 0 1407600 -198.18285 -198.18285 -0.0016254191 -0.01022717 0.0071185515 -0.0017676386 -198.18285 0 1407644 -198.18285 -198.18285 -0.0022792612 -0.0022341661 0.0019475684 -0.0065511859 -198.18285 0 Loop time of 8.96455 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18281002 -198.18284958 -198.18284958 Force two-norm initial, final = 0.154667 2.47023e-05 Force max component initial, final = 0.110842 2.10224e-05 Final line search alpha, max atom move = 1 2.10224e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2029 | 8.2029 | 8.2029 | 0.0 | 91.50 Neigh | 0.099168 | 0.099168 | 0.099168 | 0.0 | 1.11 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 1.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.5504 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407644 -198.17053 -198.17053 -3.7352557 8.9876304 -25.773213 5.5798155 -198.17053 0 1407700 -198.17061 -198.17061 -0.2766856 -0.26455477 -0.33720778 -0.22829425 -198.17061 0 1407800 -198.17062 -198.17062 0.27900267 0.32871884 0.21369503 0.29459413 -198.17062 0 1407900 -198.17062 -198.17062 0.014902852 -0.15645804 0.15711587 0.044050724 -198.17062 0 1408000 -198.17062 -198.17062 0.7515384 0.17298729 1.1502986 0.93132936 -198.17062 0 1408100 -198.17062 -198.17062 -0.27865519 -0.34126772 -0.34326353 -0.15143433 -198.17062 0 1408200 -198.17062 -198.17062 0.0044099836 0.0130116 -0.0039884629 0.004206814 -198.17062 0 1408300 -198.17062 -198.17062 4.7172875e-06 1.9629033e-06 1.7190754e-06 1.0469884e-05 -198.17062 0 1408400 -198.17062 -198.17062 -4.1194406e-07 -2.3447474e-06 6.4920453e-07 4.5971064e-07 -198.17062 0 1408500 -198.17062 -198.17062 1.0897024e-06 7.4094838e-07 2.0554986e-06 4.7266011e-07 -198.17062 0 1408600 -198.17062 -198.17062 -8.9574048e-07 -1.8207306e-07 -2.1046973e-06 -4.0045102e-07 -198.17062 0 1408700 -198.17062 -198.17062 -9.771938e-09 -7.2901865e-09 -1.2017701e-08 -1.0007927e-08 -198.17062 0 1408800 -198.17062 -198.17062 1.051729e-09 1.0434304e-09 2.2064379e-09 -9.4681228e-11 -198.17062 0 1408855 -198.17062 -198.17062 -3.660793e-10 1.467791e-09 -1.2234355e-09 -1.3425934e-09 -198.17062 0 Loop time of 20.0491 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170533004 -198.170619914 -198.170619914 Force two-norm initial, final = 0.0915704 8.40303e-12 Force max component initial, final = 0.0827023 4.70957e-12 Final line search alpha, max atom move = 1 4.70957e-12 Iterations, force evaluations = 1211 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.426 | 18.426 | 18.426 | 0.0 | 91.90 Neigh | 0.055229 | 0.055229 | 0.055229 | 0.0 | 0.28 Comm | 0.47182 | 0.47182 | 0.47182 | 0.0 | 2.35 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0027599 | 0.0027599 | 0.0027599 | 0.0 | 0.01 Other | | 1.093 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1408855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408855 -198.14127 -198.14127 12.769313 -8.8234399 -17.737634 64.869013 -198.14127 0 1408900 -198.14168 -198.14168 -0.88156267 -1.3421379 -0.85518991 -0.44736024 -198.14168 0 1409000 -198.14172 -198.14172 0.41173438 0.28704718 -0.22046515 1.1686211 -198.14172 0 1409100 -198.14172 -198.14172 0.58135433 1.104592 0.55385017 0.085620857 -198.14172 0 1409200 -198.14173 -198.14173 0.39107467 0.032588085 0.27785959 0.86277634 -198.14173 0 1409300 -198.14173 -198.14173 -0.11646354 -0.35281106 -0.11644883 0.11986928 -198.14173 0 1409400 -198.14173 -198.14173 0.040264889 0.053460705 0.09631252 -0.028978557 -198.14173 0 1409500 -198.14173 -198.14173 0.078363728 0.07394462 0.069802427 0.091344137 -198.14173 0 1409600 -198.14173 -198.14173 -0.00012423948 -0.0019794473 -0.0018091418 0.0034158707 -198.14173 0 1409700 -198.14173 -198.14173 -0.00026873294 -0.00020048936 -0.00036220111 -0.00024350834 -198.14173 0 1409800 -198.14173 -198.14173 -1.2912399e-06 5.8174121e-07 -3.1354784e-06 -1.3199823e-06 -198.14173 0 1409900 -198.14173 -198.14173 -3.3543064e-09 -4.3550614e-09 -1.013577e-08 4.4279128e-09 -198.14173 0 1410000 -198.14173 -198.14173 -2.2004296e-08 -3.1420414e-08 -2.8192009e-08 -6.4004657e-09 -198.14173 0 Loop time of 19.3443 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.141265251 -198.141726242 -198.141726242 Force two-norm initial, final = 0.222348 1.37271e-10 Force max component initial, final = 0.208151 1.00837e-10 Final line search alpha, max atom move = 1 1.00837e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 89.49 Neigh | 0.46663 | 0.46663 | 0.46663 | 0.0 | 2.41 Comm | 0.44877 | 0.44877 | 0.44877 | 0.0 | 2.32 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 0.01 Other | | 1.114 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 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 : 1410000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410000 -198.09761 -198.09761 19.152342 -29.786225 -11.914612 99.157863 -198.09761 0 1410100 -198.09852 -198.09852 4.2879641 3.2952034 2.65365 6.9150389 -198.09852 0 1410200 -198.09854 -198.09854 -0.63006122 0.19024986 0.35501694 -2.4354505 -198.09854 0 1410300 -198.09854 -198.09854 0.011513879 -0.014066245 -0.0038601018 0.052467985 -198.09854 0 1410400 -198.09854 -198.09854 0.0012193648 0.0023303673 0.00093398997 0.00039373722 -198.09854 0 1410500 -198.09854 -198.09854 -7.1359635e-05 -6.5820088e-05 -7.7575526e-05 -7.0683291e-05 -198.09854 0 1410600 -198.09854 -198.09854 2.6029674e-06 2.4882232e-06 3.1195407e-06 2.2011384e-06 -198.09854 0 1410700 -198.09854 -198.09854 -1.5619629e-08 -2.2822507e-08 -2.7520378e-08 3.483999e-09 -198.09854 0 1410788 -198.09854 -198.09854 9.1364185e-10 6.1566478e-10 1.1815648e-09 9.4369601e-10 -198.09854 0 Loop time of 13.7105 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 = -198.097605658 -198.098540928 -198.098540928 Force two-norm initial, final = 0.341364 7.49194e-12 Force max component initial, final = 0.318214 3.79245e-12 Final line search alpha, max atom move = 1 3.79245e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 86.42 Neigh | 0.6887 | 0.6887 | 0.6887 | 0.0 | 5.02 Comm | 0.27045 | 0.27045 | 0.27045 | 0.0 | 1.97 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.16 Other | | 0.8808 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 139 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410788 -198.04292 -198.04292 24.236243 -47.388375 -6.5071745 126.60428 -198.04292 0 1410800 -198.04405 -198.04405 10.349357 3.586609 10.037272 17.424189 -198.04405 0 1410900 -198.04439 -198.04439 2.6770056 0.19579485 0.86778858 6.9674335 -198.04439 0 1411000 -198.04441 -198.04441 0.12689176 0.048305291 0.1942076 0.13816238 -198.04441 0 1411100 -198.04441 -198.04441 0.10513832 0.039725357 0.11216392 0.16352569 -198.04441 0 1411200 -198.04441 -198.04441 0.0081312618 0.0038174285 0.020874458 -0.00029810139 -198.04441 0 1411300 -198.04441 -198.04441 -0.0028900545 -0.0057834214 -0.0064851672 0.003598425 -198.04441 0 1411400 -198.04441 -198.04441 -4.5809256e-05 -2.3781891e-05 -3.4844067e-05 -7.8801811e-05 -198.04441 0 1411438 -198.04441 -198.04441 -0.00013763204 -0.0001041638 -0.0001815327 -0.00012719962 -198.04441 0 Loop time of 11.0749 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.042922341 -198.044408814 -198.044408814 Force two-norm initial, final = 0.442886 7.86962e-07 Force max component initial, final = 0.406359 5.82742e-07 Final line search alpha, max atom move = 1 5.82742e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7308 | 9.7308 | 9.7308 | 0.0 | 87.86 Neigh | 0.41759 | 0.41759 | 0.41759 | 0.0 | 3.77 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 1.57 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.017567 | 0.017567 | 0.017567 | 0.0 | 0.16 Other | | 0.7352 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 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 : 1411438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411438 -197.98091 -197.98091 28.057615 -59.796674 -1.6806964 145.65022 -197.98091 0 1411500 -197.98299 -197.98299 1.2962702 1.1075954 1.8844631 0.89675196 -197.98299 0 1411600 -197.98306 -197.98306 0.37592392 1.0551145 0.54941617 -0.47675891 -197.98306 0 1411700 -197.98307 -197.98307 0.30929222 -0.2754872 0.16119837 1.0421655 -197.98307 0 1411800 -197.98307 -197.98307 0.17306393 0.25985654 0.10980704 0.14952821 -197.98307 0 1411875 -197.98307 -197.98307 -0.0011868999 -0.0019081883 -0.0022536951 0.00060118367 -197.98307 0 Loop time of 7.75721 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.980914524 -197.983066306 -197.983066306 Force two-norm initial, final = 0.514892 2.35361e-05 Force max component initial, final = 0.467574 7.23633e-06 Final line search alpha, max atom move = 1 7.23633e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4965 | 6.4965 | 6.4965 | 0.0 | 83.75 Neigh | 0.64216 | 0.64216 | 0.64216 | 0.0 | 8.28 Comm | 0.18062 | 0.18062 | 0.18062 | 0.0 | 2.33 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.01 Other | | 0.4369 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411875 -197.91645 -197.91645 32.867041 -60.481656 3.9060387 155.17674 -197.91645 0 1411900 -197.91833 -197.91833 -20.805415 -27.341645 -3.857128 -31.217473 -197.91833 0 1412000 -197.91848 -197.91848 2.4621851 6.4813757 2.4861127 -1.5809332 -197.91848 0 1412100 -197.9185 -197.9185 1.0223586 0.040947755 -1.099726 4.1258539 -197.9185 0 1412200 -197.9185 -197.9185 0.086547711 0.062736477 0.93770096 -0.74079431 -197.9185 0 1412300 -197.9185 -197.9185 -0.0025894138 0.017759924 -0.021963589 -0.0035645765 -197.9185 0 1412400 -197.9185 -197.9185 0.0003155838 0.0015948275 -0.0021847578 0.0015366817 -197.9185 0 1412500 -197.9185 -197.9185 0.0003999701 0.00019781369 0.00022804886 0.00077404773 -197.9185 0 1412547 -197.9185 -197.9185 -0.00085103991 -0.0013612654 0.000312424 -0.0015042783 -197.9185 0 Loop time of 12.1822 on 1 procs for 672 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 = -197.916450009 -197.918504661 -197.918504661 Force two-norm initial, final = 0.544803 6.62152e-06 Force max component initial, final = 0.498298 4.82963e-06 Final line search alpha, max atom move = 1 4.82963e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 84.22 Neigh | 1.0648 | 1.0648 | 1.0648 | 0.0 | 8.74 Comm | 0.21641 | 0.21641 | 0.21641 | 0.0 | 1.78 Output | 0.0195 | 0.0195 | 0.0195 | 0.0 | 0.16 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.01 Other | | 0.6202 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 208 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412547 -197.94642 -197.94642 -15.072862 -2.3223711 25.808921 -68.705136 -197.94642 0 1412600 -197.94683 -197.94683 -3.4632623 -7.8129464 -1.5010913 -1.0757491 -197.94683 0 1412700 -197.94688 -197.94688 1.0766285 -1.6338138 0.92639668 3.9373026 -197.94688 0 1412800 -197.94688 -197.94688 0.30489528 0.28068993 0.47816059 0.15583532 -197.94688 0 1412900 -197.94688 -197.94688 0.199181 1.5611589 -4.6386752 3.6750593 -197.94688 0 1413000 -197.94689 -197.94689 0.0012076294 0.002959381 0.0053058834 -0.004642376 -197.94689 0 1413100 -197.94689 -197.94689 0.00047284945 0.0010783066 0.000477495 -0.00013725322 -197.94689 0 1413200 -197.94689 -197.94689 2.1167498e-05 0.00012989199 1.8197339e-06 -6.8209225e-05 -197.94689 0 1413293 -197.94689 -197.94689 -4.7295542e-08 -6.2746275e-08 -3.5702679e-08 -4.3437673e-08 -197.94689 0 Loop time of 12.8327 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.946420776 -197.946886372 -197.946886372 Force two-norm initial, final = 0.240262 7.61383e-09 Force max component initial, final = 0.220673 1.61513e-09 Final line search alpha, max atom move = 0.5 8.07567e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 88.78 Neigh | 0.52267 | 0.52267 | 0.52267 | 0.0 | 4.07 Comm | 0.24958 | 0.24958 | 0.24958 | 0.0 | 1.94 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.022096 | 0.022096 | 0.022096 | 0.0 | 0.17 Other | | 0.6453 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1413293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413293 -197.88472 -197.88472 18.843748 -82.065046 4.899834 133.69646 -197.88472 0 1413300 -197.88587 -197.88587 3.5082582 -9.5131169 13.06082 6.9770718 -197.88587 0 1413400 -197.8865 -197.8865 3.6675525 2.2572417 -3.1459485 11.891364 -197.8865 0 1413500 -197.88656 -197.88656 -1.7295447 -3.7605193 -1.2084875 -0.21962747 -197.88656 0 1413600 -197.88658 -197.88658 1.1158648 1.5834751 2.0998634 -0.33574424 -197.88658 0 1413700 -197.88658 -197.88658 0.11679437 0.62621839 0.07342107 -0.34925636 -197.88658 0 1413800 -197.88658 -197.88658 -0.22628336 -0.069896478 -0.19997364 -0.40897996 -197.88658 0 1413900 -197.88658 -197.88658 0.015747366 0.023976423 0.019343666 0.0039220085 -197.88658 0 1414000 -197.88658 -197.88658 -0.00037757831 0.00035792601 0.00047049097 -0.0019611519 -197.88658 0 1414009 -197.88658 -197.88658 -2.1860118e-05 -0.00065344988 -0.00066112867 0.0012489982 -197.88658 0 Loop time of 13.3921 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.884724183 -197.886583467 -197.886583467 Force two-norm initial, final = 0.512824 6.87305e-06 Force max component initial, final = 0.429356 4.0105e-06 Final line search alpha, max atom move = 1 4.0105e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.812 | 10.812 | 10.812 | 0.0 | 80.74 Neigh | 1.4246 | 1.4246 | 1.4246 | 0.0 | 10.64 Comm | 0.36803 | 0.36803 | 0.36803 | 0.0 | 2.75 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 0.7853 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 306 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414009 -197.82941 -197.82941 28.452128 -69.861706 2.8335179 152.38457 -197.82941 0 1414100 -197.83113 -197.83113 0.33044745 7.9539253 1.8974708 -8.8600537 -197.83113 0 1414200 -197.83122 -197.83122 4.0659909 1.9749795 4.1665388 6.0564543 -197.83122 0 1414300 -197.83125 -197.83125 -1.9904553 -0.86204278 -0.40330839 -4.7060146 -197.83125 0 1414400 -197.83126 -197.83126 0.14865364 0.39385977 0.11124723 -0.059146073 -197.83126 0 1414500 -197.83126 -197.83126 -0.1599193 -0.085527286 -0.28364357 -0.11058704 -197.83126 0 1414600 -197.83126 -197.83126 -0.0026355293 -0.0033086892 -0.0025752411 -0.0020226577 -197.83126 0 1414700 -197.83126 -197.83126 0.00072320447 0.0017739229 -0.00070014811 0.0010958387 -197.83126 0 1414747 -197.83126 -197.83126 -1.1168352e-05 -1.189749e-05 -1.1168901e-05 -1.0438666e-05 -197.83126 0 Loop time of 14.5493 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.829411335 -197.831257009 -197.831257009 Force two-norm initial, final = 0.546171 2.68578e-07 Force max component initial, final = 0.489504 5.5093e-08 Final line search alpha, max atom move = 1 5.5093e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 76.54 Neigh | 2.2498 | 2.2498 | 2.2498 | 0.0 | 15.46 Comm | 0.31061 | 0.31061 | 0.31061 | 0.0 | 2.13 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.12 Other | | 0.8346 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 462 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414747 -197.78168 -197.78168 12.876527 -76.969269 0.49401759 115.10483 -197.78168 0 1414800 -197.78277 -197.78277 -7.8681809 -16.041003 -1.0463761 -6.517164 -197.78277 0 1414900 -197.78284 -197.78284 -2.7544652 -2.4641952 -5.2810266 -0.5181737 -197.78284 0 1415000 -197.78286 -197.78286 0.36382304 0.44694865 0.037175155 0.60734533 -197.78286 0 1415100 -197.78286 -197.78286 0.051845487 -0.42162393 0.4081551 0.1690053 -197.78286 0 1415200 -197.78286 -197.78286 -0.062775987 -0.11074915 -0.035218898 -0.042359908 -197.78286 0 1415300 -197.78286 -197.78286 -0.074353899 -0.032031161 -0.1340066 -0.057023935 -197.78286 0 1415400 -197.78286 -197.78286 -0.039606779 -0.12024489 -0.0034589396 0.0048834891 -197.78286 0 1415500 -197.78286 -197.78286 0.0048036901 0.023933998 -0.059482419 0.049959491 -197.78286 0 1415600 -197.78286 -197.78286 0.00020748987 0.00033482863 -3.2729958e-05 0.00032037093 -197.78286 0 1415700 -197.78286 -197.78286 1.3048121e-06 -2.2364352e-06 1.1980703e-05 -5.8298314e-06 -197.78286 0 1415800 -197.78286 -197.78286 -4.96992e-07 -6.3622689e-07 -2.8935589e-07 -5.6539324e-07 -197.78286 0 1415900 -197.78286 -197.78286 6.4185467e-09 4.9813701e-08 -3.5430936e-08 4.872875e-09 -197.78286 0 1416000 -197.78286 -197.78286 6.9548056e-10 6.5424939e-10 5.3563582e-10 8.9655648e-10 -197.78286 0 1416100 -197.78286 -197.78286 1.0142139e-09 1.1302699e-09 2.471736e-10 1.6651982e-09 -197.78286 0 1416188 -197.78286 -197.78286 -3.2224786e-10 -1.7028571e-10 -7.9536787e-10 -1.0900122e-12 -197.78286 0 Loop time of 24.3471 on 1 procs for 1441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.781675195 -197.782857857 -197.782857857 Force two-norm initial, final = 0.451622 3.18603e-12 Force max component initial, final = 0.369867 2.55595e-12 Final line search alpha, max atom move = 1 2.55595e-12 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.792 | 21.792 | 21.792 | 0.0 | 89.51 Neigh | 0.6469 | 0.6469 | 0.6469 | 0.0 | 2.66 Comm | 0.48761 | 0.48761 | 0.48761 | 0.0 | 2.00 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.00 Modify | 0.0034113 | 0.0034113 | 0.0034113 | 0.0 | 0.01 Other | | 1.416 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 134 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416188 -197.74144 -197.74144 18.511981 -52.027022 6.4425286 101.12044 -197.74144 0 1416200 -197.74211 -197.74211 1.534857 14.37057 16.871649 -26.637647 -197.74211 0 1416300 -197.74227 -197.74227 -0.63214567 -2.7940813 2.6995181 -1.8018738 -197.74227 0 1416400 -197.74228 -197.74228 0.30463339 0.60868342 -0.30147867 0.60669541 -197.74228 0 1416500 -197.74228 -197.74228 0.0040233032 -0.00986503 0.011765511 0.010169429 -197.74228 0 1416600 -197.74228 -197.74228 -0.011514245 -0.0072008874 -0.013309298 -0.01403255 -197.74228 0 1416690 -197.74228 -197.74228 -1.7720338e-06 -3.8352011e-05 -7.6392175e-06 4.0675127e-05 -197.74228 0 Loop time of 8.64248 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.741440245 -197.742280303 -197.742280303 Force two-norm initial, final = 0.37204 2.72002e-07 Force max component initial, final = 0.324979 1.30707e-07 Final line search alpha, max atom move = 1 1.30707e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6037 | 7.6037 | 7.6037 | 0.0 | 87.98 Neigh | 0.40339 | 0.40339 | 0.40339 | 0.0 | 4.67 Comm | 0.24328 | 0.24328 | 0.24328 | 0.0 | 2.81 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.01 Other | | 0.3907 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 1416690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416690 -197.71086 -197.71086 14.073951 -39.125042 4.1062194 77.240677 -197.71086 0 1416700 -197.71125 -197.71125 2.7777989 2.4003027 2.6865813 3.2465126 -197.71125 0 1416800 -197.71135 -197.71135 -1.7779269 -2.0405753 -1.4136652 -1.8795401 -197.71135 0 1416900 -197.71135 -197.71135 -0.20077668 -0.063241181 -0.11275831 -0.42633053 -197.71135 0 1417000 -197.71135 -197.71135 -0.084188413 -0.090956711 -0.17126337 0.0096548432 -197.71135 0 1417100 -197.71135 -197.71135 -0.051274007 -0.0048104322 -0.066759254 -0.082252334 -197.71135 0 1417200 -197.71135 -197.71135 -0.11145116 -0.085549199 -0.14808379 -0.10072048 -197.71135 0 1417300 -197.71135 -197.71135 0.023650176 0.027218309 0.017299893 0.026432325 -197.71135 0 1417400 -197.71135 -197.71135 0.020056478 -0.018456495 0.054061208 0.024564722 -197.71135 0 1417500 -197.71135 -197.71135 1.9325527e-05 -9.0074502e-06 -7.6917978e-06 7.467583e-05 -197.71135 0 1417600 -197.71135 -197.71135 4.2829903e-07 2.1980067e-06 4.5436063e-06 -5.456716e-06 -197.71135 0 1417700 -197.71135 -197.71135 1.7498873e-08 2.2595433e-08 1.0449025e-08 1.9452162e-08 -197.71135 0 1417800 -197.71135 -197.71135 3.3706871e-09 -6.1059403e-09 1.2051428e-08 4.166574e-09 -197.71135 0 1417900 -197.71135 -197.71135 2.7889976e-10 9.0633596e-10 -6.3253905e-10 5.6290238e-10 -197.71135 0 1417918 -197.71135 -197.71135 -3.8668348e-10 -6.917731e-10 6.736781e-11 -5.3564514e-10 -197.71135 0 Loop time of 20.3746 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710864304 -197.711354019 -197.711354019 Force two-norm initial, final = 0.283211 3.01961e-12 Force max component initial, final = 0.248269 2.22404e-12 Final line search alpha, max atom move = 1 2.22404e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 90.63 Neigh | 0.25482 | 0.25482 | 0.25482 | 0.0 | 1.25 Comm | 0.43406 | 0.43406 | 0.43406 | 0.0 | 2.13 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.21 Other | | 1.177 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 1417918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417918 -197.69112 -197.69112 5.9550987 -34.059775 2.3884568 49.536614 -197.69112 0 1418000 -197.69132 -197.69132 1.4418043 0.064273017 1.9193156 2.3418243 -197.69132 0 1418100 -197.69132 -197.69132 -0.12151061 -0.071902166 -0.32210437 0.029474702 -197.69132 0 1418200 -197.69132 -197.69132 -0.14787615 -0.20790838 -0.12457173 -0.11114834 -197.69132 0 1418300 -197.69132 -197.69132 -0.00011067309 -0.01499771 -0.020857893 0.035523584 -197.69132 0 1418400 -197.69132 -197.69132 -5.0178837e-05 -7.6862758e-05 -7.0863116e-05 -2.810639e-06 -197.69132 0 1418500 -197.69132 -197.69132 8.1338254e-07 -1.3823121e-05 1.3988071e-05 2.2751971e-06 -197.69132 0 1418600 -197.69132 -197.69132 1.8913201e-09 -4.2970584e-09 -2.811875e-09 1.2782894e-08 -197.69132 0 1418663 -197.69132 -197.69132 6.4564215e-10 3.7157985e-10 9.3436444e-10 6.3098215e-10 -197.69132 0 Loop time of 12.4569 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 = -197.691115441 -197.691324454 -197.691324454 Force two-norm initial, final = 0.196208 5.73962e-12 Force max component initial, final = 0.15924 3.00363e-12 Final line search alpha, max atom move = 1 3.00363e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 89.16 Neigh | 0.17667 | 0.17667 | 0.17667 | 0.0 | 1.42 Comm | 0.33893 | 0.33893 | 0.33893 | 0.0 | 2.72 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.18 Other | | 0.812 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1418663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418663 -197.68317 -197.68317 12.304894 -1.9927254 9.1512774 29.756129 -197.68317 0 1418700 -197.68323 -197.68323 0.25560921 0.0056129877 0.24198417 0.51923047 -197.68323 0 1418800 -197.68323 -197.68323 -0.061024903 -0.21629118 -0.076109491 0.10932597 -197.68323 0 1418900 -197.68323 -197.68323 0.0017247353 -0.053996101 -0.0030026672 0.062172974 -197.68323 0 1419000 -197.68323 -197.68323 0.054416527 -0.028720319 0.053121921 0.13884798 -197.68323 0 1419100 -197.68323 -197.68323 -0.0039971949 -0.017910068 0.0061060071 -0.00018752352 -197.68323 0 1419200 -197.68323 -197.68323 -4.5180041e-05 -3.282875e-05 -5.3982941e-05 -4.8728431e-05 -197.68323 0 1419300 -197.68323 -197.68323 -2.1114341e-05 -2.0382556e-05 -1.6962591e-05 -2.5997875e-05 -197.68323 0 1419352 -197.68323 -197.68323 -1.0148419e-07 -6.6617523e-07 8.8386327e-07 -5.2214062e-07 -197.68323 0 Loop time of 11.3991 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.683172253 -197.683233087 -197.683233087 Force two-norm initial, final = 0.101702 4.25529e-09 Force max component initial, final = 0.0956586 2.84155e-09 Final line search alpha, max atom move = 1 2.84155e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.431 | 10.431 | 10.431 | 0.0 | 91.51 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.89 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 1.47 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.6968 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1419352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419352 -197.68672 -197.68672 10.003588 3.4196921 5.4280076 21.163063 -197.68672 0 1419400 -197.68673 -197.68673 0.20492772 1.388753 0.97726583 -1.7512357 -197.68673 0 1419500 -197.68674 -197.68674 0.00039876003 0.063209081 -0.010047589 -0.051965212 -197.68674 0 1419600 -197.68674 -197.68674 0.011023269 0.0017754117 0.013458517 0.017835878 -197.68674 0 1419700 -197.68674 -197.68674 -0.0015652408 -0.0010435843 -0.0017156049 -0.0019365331 -197.68674 0 1419725 -197.68674 -197.68674 -0.0010943034 -0.00086797167 -0.00091483666 -0.001500102 -197.68674 0 Loop time of 6.28762 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 = -197.686721115 -197.686737667 -197.686737667 Force two-norm initial, final = 0.0713897 7.45778e-06 Force max component initial, final = 0.0680397 4.8229e-06 Final line search alpha, max atom move = 1 4.8229e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7481 | 5.7481 | 5.7481 | 0.0 | 91.42 Neigh | 0.17557 | 0.17557 | 0.17557 | 0.0 | 2.79 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 1.90 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.01 Other | | 0.2434 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 1419725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419725 -197.70159 -197.70159 -4.2326848 17.85939 -3.2028516 -27.354593 -197.70159 0 1419800 -197.70168 -197.70168 -0.28645025 -0.16853037 -0.20311798 -0.48770241 -197.70168 0 1419900 -197.70168 -197.70168 0.015528175 0.091320806 0.098249098 -0.14298538 -197.70168 0 1420000 -197.70168 -197.70168 -0.16309535 -0.19116785 -0.1950886 -0.10302959 -197.70168 0 1420100 -197.70168 -197.70168 0.011997749 0.021804503 -0.062227913 0.076416656 -197.70168 0 1420200 -197.70168 -197.70168 0.075348718 0.082512909 0.014491757 0.12904149 -197.70168 0 1420300 -197.70168 -197.70168 -0.0021053291 -0.0026494496 -0.0020827908 -0.0015837468 -197.70168 0 1420370 -197.70168 -197.70168 3.1021892e-05 4.2199264e-05 2.647219e-05 2.4394223e-05 -197.70168 0 Loop time of 10.7819 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.701590047 -197.701678932 -197.701678932 Force two-norm initial, final = 0.107871 2.32847e-07 Force max component initial, final = 0.087951 1.35667e-07 Final line search alpha, max atom move = 1 1.35667e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8054 | 9.8054 | 9.8054 | 0.0 | 90.94 Neigh | 0.17076 | 0.17076 | 0.17076 | 0.0 | 1.58 Comm | 0.19547 | 0.19547 | 0.19547 | 0.0 | 1.81 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021829 | 0.021829 | 0.021829 | 0.0 | 0.20 Other | | 0.5882 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 1420370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420370 -197.72741 -197.72741 -3.1840527 40.483937 -4.1429606 -45.893134 -197.72741 0 1420400 -197.72766 -197.72766 -1.1004936 -0.18471117 -0.034744963 -3.0820247 -197.72766 0 1420500 -197.72768 -197.72768 0.13132302 0.20397732 0.30186441 -0.11187268 -197.72768 0 1420600 -197.72768 -197.72768 -0.075992072 -0.148056 -0.1780406 0.098120379 -197.72768 0 1420700 -197.72768 -197.72768 0.035902205 -0.0092521057 0.041483733 0.075474987 -197.72768 0 1420800 -197.72768 -197.72768 0.0039210638 0.0048858982 0.0038744624 0.0030028309 -197.72768 0 1420804 -197.72768 -197.72768 -0.0015760459 -0.0042590889 -0.0058694757 0.005400427 -197.72768 0 Loop time of 7.55452 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.727413831 -197.727681766 -197.727681766 Force two-norm initial, final = 0.200747 3.83189e-05 Force max component initial, final = 0.147551 1.88713e-05 Final line search alpha, max atom move = 1 1.88713e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6391 | 6.6391 | 6.6391 | 0.0 | 87.88 Neigh | 0.39987 | 0.39987 | 0.39987 | 0.0 | 5.29 Comm | 0.17096 | 0.17096 | 0.17096 | 0.0 | 2.26 Output | 0.020515 | 0.020515 | 0.020515 | 0.0 | 0.27 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.3231 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 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 : 1420804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420804 -197.76252 -197.76252 -16.053973 42.284712 -5.5866804 -84.85995 -197.76252 0 1420900 -197.76309 -197.76309 -2.2396906 -1.8095487 1.1196858 -6.0292088 -197.76309 0 1421000 -197.76312 -197.76312 -0.73091873 -1.2469071 -3.3734056 2.4275565 -197.76312 0 1421100 -197.76312 -197.76312 0.12435493 0.41707708 0.27652903 -0.32054132 -197.76312 0 1421200 -197.76312 -197.76312 -0.014589924 0.12937231 -0.18036374 0.0072216545 -197.76312 0 1421300 -197.76312 -197.76312 -0.0058736568 0.016373955 0.00053011625 -0.034525041 -197.76312 0 1421400 -197.76312 -197.76312 -0.00031909221 0.0012641972 -0.0023207777 9.9303922e-05 -197.76312 0 1421500 -197.76312 -197.76312 -3.9201589e-05 -1.9161875e-05 -0.00013753761 3.9094713e-05 -197.76312 0 1421592 -197.76312 -197.76312 -3.2470476e-08 -1.4520154e-08 -2.1603958e-08 -6.1287318e-08 -197.76312 0 Loop time of 14.0051 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.762519521 -197.763122954 -197.763122954 Force two-norm initial, final = 0.310221 2.15651e-10 Force max component initial, final = 0.272823 1.97054e-10 Final line search alpha, max atom move = 1 1.97054e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 86.58 Neigh | 0.93567 | 0.93567 | 0.93567 | 0.0 | 6.68 Comm | 0.25533 | 0.25533 | 0.25533 | 0.0 | 1.82 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 0.01 Other | | 0.6861 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 Neighbor list builds = 206 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421592 -197.80575 -197.80575 -19.194437 53.458869 -6.412887 -104.62929 -197.80575 0 1421600 -197.80638 -197.80638 -0.72233966 10.366554 -2.8971721 -9.6364008 -197.80638 0 1421700 -197.80666 -197.80666 -0.086193524 0.076421039 -3.1109804 2.7759788 -197.80666 0 1421800 -197.80669 -197.80669 0.52044826 -0.10846046 0.63888255 1.0309227 -197.80669 0 1421900 -197.80669 -197.80669 -0.073938795 -0.0065117229 -0.057012265 -0.1582924 -197.80669 0 1422000 -197.80669 -197.80669 -0.014125421 0.19335143 -0.30920677 0.073479074 -197.80669 0 1422052 -197.80669 -197.80669 -0.00032774889 -0.0022654831 0.0020166279 -0.00073439147 -197.80669 0 Loop time of 8.52209 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.80575023 -197.806692642 -197.806692642 Force two-norm initial, final = 0.384365 2.10866e-05 Force max component initial, final = 0.336338 7.28008e-06 Final line search alpha, max atom move = 1 7.28008e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8256 | 6.8256 | 6.8256 | 0.0 | 80.09 Neigh | 1.0295 | 1.0295 | 1.0295 | 0.0 | 12.08 Comm | 0.21619 | 0.21619 | 0.21619 | 0.0 | 2.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.01 Other | | 0.4496 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422052 -197.85587 -197.85587 -27.922542 53.906463 -10.753801 -126.92029 -197.85587 0 1422100 -197.85728 -197.85728 -1.0010905 -0.94638469 0.8654408 -2.9223277 -197.85728 0 1422200 -197.85737 -197.85737 0.93608964 1.5612808 1.308945 -0.061956961 -197.85737 0 1422300 -197.85738 -197.85738 -0.2701281 0.42303845 -0.70253101 -0.53089172 -197.85738 0 1422400 -197.85738 -197.85738 -0.0082277786 0.0080507768 0.21114133 -0.24387545 -197.85738 0 1422500 -197.85738 -197.85738 -0.064579949 -0.076554595 -0.083976162 -0.033209092 -197.85738 0 1422554 -197.85738 -197.85738 0.0027496864 0.0035620721 0.0037522433 0.00093474388 -197.85738 0 Loop time of 9.35081 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.855866152 -197.857384014 -197.857384014 Force two-norm initial, final = 0.451721 3.60684e-05 Force max component initial, final = 0.407933 1.20578e-05 Final line search alpha, max atom move = 1 1.20578e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6976 | 7.6976 | 7.6976 | 0.0 | 82.32 Neigh | 1.0856 | 1.0856 | 1.0856 | 0.0 | 11.61 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 2.44 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.01 Other | | 0.3384 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 210 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422554 -197.91185 -197.91185 -39.2838 56.142493 -19.82879 -154.1651 -197.91185 0 1422600 -197.91351 -197.91351 5.3303159 7.422434 -4.3636051 12.932119 -197.91351 0 1422700 -197.91369 -197.91369 3.1372215 5.6364297 4.6584992 -0.88326456 -197.91369 0 1422800 -197.91373 -197.91373 -0.3391311 -1.3778693 -1.9147218 2.2751979 -197.91373 0 1422900 -197.91374 -197.91374 -0.38070483 -0.40716291 -0.42781233 -0.30713926 -197.91374 0 1423000 -197.91374 -197.91374 0.036928266 0.07399753 0.037803529 -0.0010162622 -197.91374 0 1423100 -197.91374 -197.91374 0.068984579 0.078345745 0.050493766 0.078114226 -197.91374 0 1423200 -197.91374 -197.91374 0.0023476734 0.014185877 0.0042162091 -0.011359066 -197.91374 0 1423300 -197.91374 -197.91374 7.4344719e-05 0.00024066306 0.00029088131 -0.00030851021 -197.91374 0 1423400 -197.91374 -197.91374 2.4139827e-06 1.9282452e-06 2.7994916e-06 2.5142114e-06 -197.91374 0 1423500 -197.91374 -197.91374 -1.0137288e-07 -1.1066805e-07 -8.0586316e-08 -1.1286427e-07 -197.91374 0 1423529 -197.91374 -197.91374 -1.061232e-08 -8.3721273e-09 -1.0188299e-08 -1.3276533e-08 -197.91374 0 Loop time of 17.9512 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.911850808 -197.913743681 -197.913743681 Force two-norm initial, final = 0.538633 7.96891e-11 Force max component initial, final = 0.495369 4.26661e-11 Final line search alpha, max atom move = 1 4.26661e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.745 | 14.745 | 14.745 | 0.0 | 82.14 Neigh | 1.8653 | 1.8653 | 1.8653 | 0.0 | 10.39 Comm | 0.40661 | 0.40661 | 0.40661 | 0.0 | 2.27 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.13 Other | | 0.9115 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 381 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423529 -197.97119 -197.97119 -43.696223 55.711976 -12.744109 -174.05654 -197.97119 0 1423600 -197.97313 -197.97313 -8.4944339 1.2370061 -10.093488 -16.62682 -197.97313 0 1423700 -197.97333 -197.97333 -6.2665029 -6.7520729 -5.1988563 -6.8485794 -197.97333 0 1423800 -197.97337 -197.97337 -1.6980805 -0.66471924 -0.35219362 -4.0773286 -197.97337 0 1423900 -197.9734 -197.9734 -2.467158 -1.3718546 -4.4892518 -1.5403676 -197.9734 0 1424000 -197.97341 -197.97341 -0.025864073 0.78700569 -0.29414209 -0.57045582 -197.97341 0 1424100 -197.97341 -197.97341 -0.37781076 -0.41939276 -0.19995368 -0.51408584 -197.97341 0 1424200 -197.97341 -197.97341 -0.21906516 -0.34643414 -0.21780565 -0.092955707 -197.97341 0 1424300 -197.97341 -197.97341 -0.010193628 0.0033920566 -0.011443289 -0.022529651 -197.97341 0 1424345 -197.97341 -197.97341 0.0009335363 -0.00014545637 0.0023561551 0.00058991012 -197.97341 0 Loop time of 16.7636 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.971190913 -197.973414364 -197.973414364 Force two-norm initial, final = 0.596001 7.84712e-06 Force max component initial, final = 0.55912 7.56697e-06 Final line search alpha, max atom move = 1 7.56697e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.508 | 12.508 | 12.508 | 0.0 | 74.61 Neigh | 3.138 | 3.138 | 3.138 | 0.0 | 18.72 Comm | 0.42323 | 0.42323 | 0.42323 | 0.0 | 2.52 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.022041 | 0.022041 | 0.022041 | 0.0 | 0.13 Other | | 0.6721 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23221 ave 23221 max 23221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23221 Ave neighs/atom = 200.181 Neighbor list builds = 633 Dangerous builds = 560 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424345 -198.03026 -198.03026 -25.234255 63.320354 -5.5322472 -133.49087 -198.03026 0 1424400 -198.03175 -198.03175 -7.6626019 -3.3923621 -2.6909906 -16.904453 -198.03175 0 1424500 -198.03188 -198.03188 1.729595 1.2641137 1.1135755 2.8110958 -198.03188 0 1424600 -198.03192 -198.03192 -0.010421191 -0.2973029 -0.020915506 0.28695483 -198.03192 0 1424700 -198.03192 -198.03192 -0.016919479 -0.1210617 0.066961377 0.0033418833 -198.03192 0 1424800 -198.03192 -198.03192 -0.0016726817 -0.0060264079 0.022417008 -0.021408646 -198.03192 0 1424900 -198.03192 -198.03192 -0.00067903569 -0.0047215976 -0.0045491686 0.0072336591 -198.03192 0 1424993 -198.03192 -198.03192 0.00017741134 -0.00022501933 0.00013902517 0.00061822817 -198.03192 0 Loop time of 12.1156 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.030261776 -198.03191929 -198.03191929 Force two-norm initial, final = 0.482994 2.86336e-06 Force max component initial, final = 0.428673 1.98567e-06 Final line search alpha, max atom move = 1 1.98567e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.106 | 10.106 | 10.106 | 0.0 | 83.41 Neigh | 1.322 | 1.322 | 1.322 | 0.0 | 10.91 Comm | 0.30462 | 0.30462 | 0.30462 | 0.0 | 2.51 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.3818 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 271 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424993 -198.08338 -198.08338 -31.643341 50.550541 -3.9890762 -141.49149 -198.08338 0 1425000 -198.08433 -198.08433 5.1273086 2.3457095 8.3791687 4.6570477 -198.08433 0 1425100 -198.08493 -198.08493 -1.3547644 -1.6791318 0.08473572 -2.4698971 -198.08493 0 1425200 -198.08496 -198.08496 -0.045250158 0.13775139 0.030833607 -0.30433548 -198.08496 0 1425300 -198.08496 -198.08496 0.20997919 0.31677228 0.23701861 0.076146682 -198.08496 0 1425400 -198.08496 -198.08496 -0.0012156097 0.00033907028 0.0015949983 -0.0055808975 -198.08496 0 1425500 -198.08496 -198.08496 -0.0012897061 -0.011301273 0.00090551625 0.0065266387 -198.08496 0 1425526 -198.08496 -198.08496 -0.0024275867 -0.0056958894 0.0071496928 -0.0087365636 -198.08496 0 Loop time of 9.5069 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083383185 -198.08496176 -198.08496176 Force two-norm initial, final = 0.489504 4.06737e-05 Force max component initial, final = 0.454282 2.80556e-05 Final line search alpha, max atom move = 1 2.80556e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9336 | 7.9336 | 7.9336 | 0.0 | 83.45 Neigh | 0.75999 | 0.75999 | 0.75999 | 0.0 | 7.99 Comm | 0.23733 | 0.23733 | 0.23733 | 0.0 | 2.50 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.021452 | 0.021452 | 0.021452 | 0.0 | 0.23 Other | | 0.5544 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425526 -198.12726 -198.12726 -24.389354 38.425579 0.99244911 -112.58609 -198.12726 0 1425600 -198.12829 -198.12829 3.5068461 -4.153218 0.55898597 14.11477 -198.12829 0 1425700 -198.12838 -198.12838 -1.4276617 -7.4598951 -2.7624264 5.9393364 -198.12838 0 1425800 -198.12839 -198.12839 -0.8886359 -1.1558974 -0.84490506 -0.66510525 -198.12839 0 1425900 -198.12839 -198.12839 -0.0038014839 0.17080921 0.233001 -0.41521466 -198.12839 0 1426000 -198.12839 -198.12839 0.0031330569 -0.098028367 -0.16489354 0.27232108 -198.12839 0 1426100 -198.12839 -198.12839 -0.00030483506 0.0025178902 2.1881975e-05 -0.0034542773 -198.12839 0 1426200 -198.12839 -198.12839 -0.0019239408 0.0012787753 -0.023950758 0.016900161 -198.12839 0 1426300 -198.12839 -198.12839 3.4640325e-06 -2.1717824e-05 1.6252248e-05 1.5857673e-05 -198.12839 0 1426400 -198.12839 -198.12839 7.638562e-08 3.0959875e-07 -1.078582e-08 -6.9656066e-08 -198.12839 0 1426500 -198.12839 -198.12839 -4.3336863e-10 -1.4400884e-09 1.6273148e-09 -1.4873323e-09 -198.12839 0 1426600 -198.12839 -198.12839 -1.8364384e-10 -2.160058e-10 -1.0500062e-10 -2.299251e-10 -198.12839 0 1426608 -198.12839 -198.12839 -4.6993171e-10 -8.3757307e-10 -1.581309e-10 -4.1409117e-10 -198.12839 0 Loop time of 19.0432 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.127263816 -198.128389191 -198.128389191 Force two-norm initial, final = 0.387916 3.6387e-12 Force max component initial, final = 0.361399 2.68755e-12 Final line search alpha, max atom move = 1 2.68755e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.701 | 16.701 | 16.701 | 0.0 | 87.70 Neigh | 1.0963 | 1.0963 | 1.0963 | 0.0 | 5.76 Comm | 0.35296 | 0.35296 | 0.35296 | 0.0 | 1.85 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0022533 | 0.0022533 | 0.0022533 | 0.0 | 0.01 Other | | 0.89 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 243 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426608 -198.15819 -198.15819 -6.8338783 31.469062 11.122031 -63.092728 -198.15819 0 1426700 -198.1586 -198.1586 0.022598197 -0.15657923 -2.3806917 2.6050656 -198.1586 0 1426800 -198.15862 -198.15862 -0.35689344 -0.38619306 -0.48172898 -0.20275826 -198.15862 0 1426900 -198.15862 -198.15862 -0.0056294853 -0.073529077 -0.027638505 0.084279126 -198.15862 0 1427000 -198.15862 -198.15862 0.014699611 -0.022567649 0.051051042 0.015615441 -198.15862 0 1427100 -198.15862 -198.15862 2.3945439e-05 0.00090129398 -0.00055098565 -0.00027847202 -198.15862 0 1427128 -198.15862 -198.15862 0.00085837511 0.00088281982 0.00080863221 0.00088367331 -198.15862 0 Loop time of 9.31662 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158189137 -198.158622826 -198.158622826 Force two-norm initial, final = 0.233654 6.03882e-06 Force max component initial, final = 0.20249 2.83648e-06 Final line search alpha, max atom move = 1 2.83648e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9892 | 7.9892 | 7.9892 | 0.0 | 85.75 Neigh | 0.74094 | 0.74094 | 0.74094 | 0.0 | 7.95 Comm | 0.17134 | 0.17134 | 0.17134 | 0.0 | 1.84 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.4138 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 150 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 : 1427128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427128 -198.17296 -198.17296 -0.1245143 10.476389 16.666695 -27.516627 -198.17296 0 1427200 -198.17305 -198.17305 1.1178902 2.7122835 0.7934236 -0.15203652 -198.17305 0 1427300 -198.17305 -198.17305 0.25489377 1.6641121 0.97268659 -1.8721174 -198.17305 0 1427400 -198.17305 -198.17305 0.1210673 0.15242892 0.21477797 -0.0040049694 -198.17305 0 1427500 -198.17305 -198.17305 0.0015300259 -0.01411454 0.0086115857 0.010093032 -198.17305 0 1427600 -198.17305 -198.17305 -0.00010724684 0.0003761803 0.0021409918 -0.0028389127 -198.17305 0 1427621 -198.17305 -198.17305 0.00021960832 0.0027876985 -0.0061334911 0.0040046177 -198.17305 0 Loop time of 8.7319 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 = -198.172961078 -198.173053256 -198.173053256 Force two-norm initial, final = 0.11083 3.09158e-05 Force max component initial, final = 0.0883076 1.96829e-05 Final line search alpha, max atom move = 1 1.96829e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4186 | 7.4186 | 7.4186 | 0.0 | 84.96 Neigh | 0.62494 | 0.62494 | 0.62494 | 0.0 | 7.16 Comm | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.97 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.515 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 121 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 : 1427621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427621 -198.17081 -198.17081 0.9730942 -19.363008 18.311434 3.9708564 -198.17081 0 1427700 -198.17083 -198.17083 0.064283103 0.069215318 -0.41942759 0.54306158 -198.17083 0 1427800 -198.17083 -198.17083 0.0050110565 0.0061548533 0.0055589797 0.0033193364 -198.17083 0 1427900 -198.17083 -198.17083 -0.00014445203 0.0015303536 -0.0016287194 -0.00033499032 -198.17083 0 1428000 -198.17083 -198.17083 -0.0005020378 -0.0010611492 -0.00088895755 0.00044399336 -198.17083 0 1428051 -198.17083 -198.17083 -8.9702813e-07 -3.1250187e-08 -8.8001826e-07 -1.7798159e-06 -198.17083 0 Loop time of 7.07127 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.170814852 -198.170833471 -198.170833471 Force two-norm initial, final = 0.0868425 7.87872e-08 Force max component initial, final = 0.0621404 1.93621e-08 Final line search alpha, max atom move = 0.5 9.68105e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4867 | 6.4867 | 6.4867 | 0.0 | 91.73 Neigh | 0.089972 | 0.089972 | 0.089972 | 0.0 | 1.27 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 0.61 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.4505 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 1428051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428051 -198.15232 -198.15232 2.0999407 -44.433368 16.523246 34.209945 -198.15232 0 1428100 -198.15247 -198.15247 -1.0011919 -6.2615526 0.39550276 2.8624741 -198.15247 0 1428200 -198.15248 -198.15248 -0.82088268 -1.412238 -1.092167 0.041757024 -198.15248 0 1428300 -198.15248 -198.15248 0.059170562 0.092778467 0.06838413 0.016349089 -198.15248 0 1428400 -198.15248 -198.15248 -0.020380332 -0.031967065 -0.028722376 -0.00045155433 -198.15248 0 1428500 -198.15248 -198.15248 -0.00019285854 6.8371329e-05 0.00041700865 -0.0010639556 -198.15248 0 1428582 -198.15248 -198.15248 -0.0010428338 -0.00058380853 -0.0014494576 -0.0010952351 -198.15248 0 Loop time of 8.96813 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.15232223 -198.152477261 -198.152477261 Force two-norm initial, final = 0.18962 6.19971e-06 Force max component initial, final = 0.142598 4.65126e-06 Final line search alpha, max atom move = 1 4.65126e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1047 | 8.1047 | 8.1047 | 0.0 | 90.37 Neigh | 0.19565 | 0.19565 | 0.19565 | 0.0 | 2.18 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 1.89 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.24 Other | | 0.4765 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1428582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428582 -198.12071 -198.12071 7.749343 -66.481328 24.539047 65.190309 -198.12071 0 1428600 -198.12111 -198.12111 -1.3131564 6.3875564 -5.1219898 -5.2050356 -198.12111 0 1428700 -198.1212 -198.1212 2.0129753 1.7683694 3.0435354 1.227021 -198.1212 0 1428800 -198.12121 -198.12121 0.14558707 0.19546575 0.15570662 0.085588829 -198.12121 0 1428900 -198.12121 -198.12121 0.016191093 -0.18871642 0.039042782 0.19824691 -198.12121 0 1429000 -198.12121 -198.12121 -0.0011366752 -0.0097037019 -0.0046167206 0.010910397 -198.12121 0 Loop time of 7.72973 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.120706443 -198.121212622 -198.121212622 Force two-norm initial, final = 0.312766 4.95308e-05 Force max component initial, final = 0.213359 3.50106e-05 Final line search alpha, max atom move = 1 3.50106e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1601 | 6.1601 | 6.1601 | 0.0 | 79.69 Neigh | 0.87414 | 0.87414 | 0.87414 | 0.0 | 11.31 Comm | 0.24078 | 0.24078 | 0.24078 | 0.0 | 3.11 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.01 Other | | 0.4536 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 173 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429000 -198.07991 -198.07991 11.845367 -73.012205 20.381875 88.16643 -198.07991 0 1429100 -198.0807 -198.0807 2.5016361 3.7629418 2.5169603 1.2250062 -198.0807 0 1429200 -198.08071 -198.08071 0.2340647 0.36965203 0.49283775 -0.16029569 -198.08071 0 1429300 -198.08071 -198.08071 0.14343045 0.2181147 0.22693924 -0.014762575 -198.08071 0 1429400 -198.08071 -198.08071 0.0028358696 0.0086275209 0.00084553184 -0.00096544386 -198.08071 0 1429500 -198.08071 -198.08071 0.0022863503 -0.0041779965 0.0086604872 0.0023765603 -198.08071 0 1429510 -198.08071 -198.08071 0.00018610475 0.00026097919 -0.00032355814 0.00062089321 -198.08071 0 Loop time of 8.92085 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.079909484 -198.080713583 -198.080713583 Force two-norm initial, final = 0.378507 6.74939e-06 Force max component initial, final = 0.282978 1.99246e-06 Final line search alpha, max atom move = 1 1.99246e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7281 | 7.7281 | 7.7281 | 0.0 | 86.63 Neigh | 0.47731 | 0.47731 | 0.47731 | 0.0 | 5.35 Comm | 0.25787 | 0.25787 | 0.25787 | 0.0 | 2.89 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.24 Other | | 0.4359 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429510 -198.03333 -198.03333 14.768732 -85.593254 27.571407 102.32804 -198.03333 0 1429600 -198.03436 -198.03436 2.858891 1.5183933 -1.7056597 8.7639392 -198.03436 0 1429700 -198.03437 -198.03437 -0.058264596 -0.12902309 -0.039413115 -0.0063575849 -198.03437 0 1429800 -198.03437 -198.03437 -0.068692208 -0.14293414 0.015300339 -0.078442826 -198.03437 0 1429900 -198.03437 -198.03437 -0.0034685369 0.0045812631 -0.0065280604 -0.0084588134 -198.03437 0 1429926 -198.03437 -198.03437 -0.0020508444 -0.016841108 0.012488249 -0.0017996743 -198.03437 0 Loop time of 7.09566 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 = -198.033329559 -198.034365814 -198.034365814 Force two-norm initial, final = 0.443156 6.7859e-05 Force max component initial, final = 0.328458 5.40821e-05 Final line search alpha, max atom move = 1 5.40821e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4136 | 6.4136 | 6.4136 | 0.0 | 90.39 Neigh | 0.15757 | 0.15757 | 0.15757 | 0.0 | 2.22 Comm | 0.16327 | 0.16327 | 0.16327 | 0.0 | 2.30 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.01 Other | | 0.3601 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1429926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429926 -197.98548 -197.98548 18.58346 -80.11065 28.214403 107.64663 -197.98548 0 1430000 -197.98657 -197.98657 0.28096325 0.47801058 0.52005195 -0.1551728 -197.98657 0 1430100 -197.98658 -197.98658 -0.26515262 -0.0032129888 0.12516394 -0.9174088 -197.98658 0 1430200 -197.98658 -197.98658 0.031609823 0.13495988 0.22015469 -0.2602851 -197.98658 0 1430300 -197.98658 -197.98658 0.085311461 0.091117417 0.039320141 0.12549683 -197.98658 0 1430400 -197.98658 -197.98658 0.0023820548 -0.057435903 -0.007727184 0.072309252 -197.98658 0 1430500 -197.98658 -197.98658 -0.069182011 -0.076683491 -0.059811959 -0.071050583 -197.98658 0 1430600 -197.98658 -197.98658 0.0021011045 0.012600527 0.0047883844 -0.011085598 -197.98658 0 1430700 -197.98658 -197.98658 -0.02607856 -0.020695693 -0.023907108 -0.033632881 -197.98658 0 1430800 -197.98658 -197.98658 -0.0013253689 -0.00051223096 -0.0022037388 -0.001260137 -197.98658 0 1430888 -197.98658 -197.98658 -0.00063834784 0.004146631 -0.0057981371 -0.00026353741 -197.98658 0 Loop time of 16.1364 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.985481425 -197.986584291 -197.986584291 Force two-norm initial, final = 0.446529 2.31091e-05 Force max component initial, final = 0.345565 1.86126e-05 Final line search alpha, max atom move = 1 1.86126e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 90.82 Neigh | 0.2561 | 0.2561 | 0.2561 | 0.0 | 1.59 Comm | 0.29908 | 0.29908 | 0.29908 | 0.0 | 1.85 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 0.9233 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1430888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430888 -197.94048 -197.94048 29.36157 -54.751042 26.897081 115.93867 -197.94048 0 1430900 -197.94131 -197.94131 19.105969 9.7408736 21.726077 25.850958 -197.94131 0 1431000 -197.94157 -197.94157 -0.37496777 -1.1205581 -4.1207825 4.1164373 -197.94157 0 1431100 -197.94158 -197.94158 1.0763543 0.92815067 1.0004446 1.3004677 -197.94158 0 1431200 -197.94158 -197.94158 -0.37105822 -0.12407501 0.030733148 -1.0198328 -197.94158 0 1431300 -197.94158 -197.94158 -0.13933388 -0.18719345 -0.10896179 -0.12184641 -197.94158 0 1431400 -197.94158 -197.94158 -0.10035678 -0.14749235 -0.0858148 -0.067763192 -197.94158 0 1431500 -197.94158 -197.94158 -0.049833088 -0.048403108 -0.048682764 -0.052413393 -197.94158 0 1431600 -197.94158 -197.94158 -0.031402457 0.015150894 0.0046789215 -0.11403719 -197.94158 0 1431700 -197.94158 -197.94158 -0.001431443 -0.003840181 -0.0025988021 0.0021446539 -197.94158 0 1431800 -197.94158 -197.94158 -6.5805723e-07 -2.1122404e-06 3.0340343e-07 -1.6533467e-07 -197.94158 0 1431847 -197.94158 -197.94158 3.2355178e-08 3.805817e-09 3.7633933e-09 8.9496325e-08 -197.94158 0 Loop time of 16.7314 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.940476119 -197.941584626 -197.941584626 Force two-norm initial, final = 0.427041 1.21073e-09 Force max component initial, final = 0.372232 2.87308e-10 Final line search alpha, max atom move = 1 2.87308e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.553 | 14.553 | 14.553 | 0.0 | 86.98 Neigh | 0.74241 | 0.74241 | 0.74241 | 0.0 | 4.44 Comm | 0.47913 | 0.47913 | 0.47913 | 0.0 | 2.86 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 0.01 Other | | 0.9541 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 180 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431847 -197.90052 -197.90052 24.363696 -52.423115 21.799533 103.71467 -197.90052 0 1431900 -197.90133 -197.90133 2.8531853 5.0080818 1.9888573 1.5626169 -197.90133 0 1432000 -197.90139 -197.90139 2.2586861 4.5515589 2.7999167 -0.57541736 -197.90139 0 1432100 -197.90141 -197.90141 -0.44645883 -0.28401391 -0.3759746 -0.67938799 -197.90141 0 1432200 -197.90141 -197.90141 -0.18514247 -0.36594447 0.19004394 -0.37952688 -197.90141 0 1432300 -197.90141 -197.90141 0.027713054 -0.028592956 -0.017629612 0.12936173 -197.90141 0 1432400 -197.90141 -197.90141 -0.099989902 -0.092214726 -0.085483932 -0.12227105 -197.90141 0 1432500 -197.90141 -197.90141 0.0026277004 -0.0066096356 -0.0076469008 0.022139638 -197.90141 0 1432600 -197.90141 -197.90141 -0.084575895 -0.049093032 -0.10300541 -0.10162924 -197.90141 0 1432700 -197.90141 -197.90141 -0.009430792 -0.015867733 0.0028802194 -0.015304863 -197.90141 0 1432800 -197.90141 -197.90141 -0.013700234 -0.0053418389 -0.011151514 -0.024607348 -197.90141 0 1432900 -197.90141 -197.90141 -0.00096812108 0.00035586156 -0.00031434896 -0.0029458758 -197.90141 0 1433000 -197.90141 -197.90141 7.519807e-05 8.5120522e-05 7.7322634e-05 6.3151054e-05 -197.90141 0 1433091 -197.90141 -197.90141 -1.6069956e-08 2.2663622e-07 -2.2079213e-07 -5.4053958e-08 -197.90141 0 Loop time of 21.9693 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.900515923 -197.90141226 -197.90141226 Force two-norm initial, final = 0.385247 3.73669e-09 Force max component initial, final = 0.333052 9.22514e-10 Final line search alpha, max atom move = 1 9.22514e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.878 | 18.878 | 18.878 | 0.0 | 85.93 Neigh | 1.2251 | 1.2251 | 1.2251 | 0.0 | 5.58 Comm | 0.51368 | 0.51368 | 0.51368 | 0.0 | 2.34 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.019447 | 0.019447 | 0.019447 | 0.0 | 0.09 Other | | 1.333 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 275 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433091 -197.86787 -197.86787 21.165057 -42.693581 12.424956 93.763796 -197.86787 0 1433100 -197.86837 -197.86837 -10.253598 -26.222702 -6.0516741 1.5135813 -197.86837 0 1433200 -197.86851 -197.86851 0.17841914 -2.1833048 -1.7230367 4.441599 -197.86851 0 1433300 -197.86853 -197.86853 -1.1958687 -1.8286063 -1.782775 0.023775284 -197.86853 0 1433400 -197.86853 -197.86853 -0.93782484 -1.8118471 -1.7724338 0.77080635 -197.86853 0 1433500 -197.86854 -197.86854 -0.2867458 -0.22269501 -0.094356786 -0.54318558 -197.86854 0 1433600 -197.86854 -197.86854 -0.066114924 0.013585437 0.030354672 -0.24228488 -197.86854 0 1433700 -197.86854 -197.86854 -0.14281264 -0.031731742 -0.053479632 -0.34322655 -197.86854 0 1433800 -197.86854 -197.86854 0.20402526 0.32745599 0.049934973 0.23468481 -197.86854 0 1433900 -197.86854 -197.86854 -0.010634342 0.029153201 -0.027125805 -0.033930421 -197.86854 0 1433978 -197.86854 -197.86854 0.0006772665 0.00040310167 0.0060784606 -0.0044497628 -197.86854 0 Loop time of 16.3437 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.86786581 -197.868538107 -197.868538107 Force two-norm initial, final = 0.33762 3.02371e-05 Force max component initial, final = 0.301153 1.95248e-05 Final line search alpha, max atom move = 1 1.95248e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 83.08 Neigh | 1.5916 | 1.5916 | 1.5916 | 0.0 | 9.74 Comm | 0.3589 | 0.3589 | 0.3589 | 0.0 | 2.20 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0020785 | 0.0020785 | 0.0020785 | 0.0 | 0.01 Other | | 0.8125 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 338 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433978 -197.84497 -197.84497 4.424619 -51.522111 0.31670042 64.479268 -197.84497 0 1434000 -197.84527 -197.84527 0.77730559 8.0431096 -8.4274839 2.7162911 -197.84527 0 1434100 -197.84535 -197.84535 -0.89642916 -1.5724386 -1.2794203 0.1625714 -197.84535 0 1434200 -197.84536 -197.84536 1.1223458 0.04634594 0.64662113 2.6740704 -197.84536 0 1434300 -197.84537 -197.84537 -0.89552764 -1.3535814 -1.4683063 0.13530484 -197.84537 0 1434400 -197.84537 -197.84537 -0.27143271 -0.20075061 -0.13311558 -0.48043194 -197.84537 0 1434500 -197.84537 -197.84537 -0.28266664 -0.62210531 -0.32138524 0.095490634 -197.84537 0 1434600 -197.84537 -197.84537 0.01432105 0.07622593 0.059205859 -0.092468639 -197.84537 0 1434700 -197.84537 -197.84537 0.029546419 0.027846469 0.028714332 0.032078456 -197.84537 0 1434800 -197.84537 -197.84537 -0.0027335127 -0.014066321 -0.0043792256 0.010245008 -197.84537 0 1434900 -197.84537 -197.84537 0.00021785029 -0.0067836279 0.0086188463 -0.0011816675 -197.84537 0 1434941 -197.84537 -197.84537 -0.00013628728 -0.00024468497 0.00024763076 -0.00041180761 -197.84537 0 Loop time of 16.7867 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.844967323 -197.845370647 -197.845370647 Force two-norm initial, final = 0.267735 1.76379e-06 Force max component initial, final = 0.207135 1.32282e-06 Final line search alpha, max atom move = 1 1.32282e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.804 | 14.804 | 14.804 | 0.0 | 88.19 Neigh | 0.91988 | 0.91988 | 0.91988 | 0.0 | 5.48 Comm | 0.36819 | 0.36819 | 0.36819 | 0.0 | 2.19 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.13 Other | | 0.6722 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434941 -197.83352 -197.83352 4.656685 -26.186982 7.3648015 32.792236 -197.83352 0 1435000 -197.83361 -197.83361 -0.14742443 -0.29387896 0.18658494 -0.33497928 -197.83361 0 1435100 -197.83362 -197.83362 0.19044646 0.39797333 0.081835369 0.091530682 -197.83362 0 1435200 -197.83362 -197.83362 -0.032612859 0.035488648 -0.054934975 -0.078392251 -197.83362 0 1435300 -197.83362 -197.83362 -0.0042904991 -0.03084192 -0.049709492 0.067679914 -197.83362 0 1435400 -197.83362 -197.83362 0.00056585944 0.0013391922 0.0023908189 -0.0020324328 -197.83362 0 1435500 -197.83362 -197.83362 1.7706521e-06 -1.103065e-06 -2.631216e-06 9.0462372e-06 -197.83362 0 1435595 -197.83362 -197.83362 -7.4651825e-08 1.2144069e-07 4.7648119e-07 -8.2187736e-07 -197.83362 0 Loop time of 10.8946 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.833523849 -197.833616207 -197.833616207 Force two-norm initial, final = 0.138503 3.28091e-09 Force max component initial, final = 0.105359 2.64049e-09 Final line search alpha, max atom move = 1 2.64049e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 91.83 Neigh | 0.11916 | 0.11916 | 0.11916 | 0.0 | 1.09 Comm | 0.19534 | 0.19534 | 0.19534 | 0.0 | 1.79 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.5734 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1435595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435595 -197.83194 -197.83194 0.22174697 -6.6811412 -7.1935507 14.539933 -197.83194 0 1435600 -197.83195 -197.83195 -0.38648262 -0.033885456 -0.71558704 -0.40997536 -197.83195 0 1435700 -197.83195 -197.83195 0.052413621 -0.17816416 -0.19948853 0.53489355 -197.83195 0 1435800 -197.83196 -197.83196 0.24926243 0.33181403 0.38797416 0.027999087 -197.83196 0 1435900 -197.83196 -197.83196 -0.39493594 -0.042375095 -0.57110001 -0.57133271 -197.83196 0 1436000 -197.83196 -197.83196 0.0078172201 -0.010894149 0.050993109 -0.0166473 -197.83196 0 1436100 -197.83196 -197.83196 -0.046015959 -0.035139046 -0.058710732 -0.044198098 -197.83196 0 1436200 -197.83196 -197.83196 -0.004820929 -0.02532402 0.010420672 0.00044056082 -197.83196 0 1436300 -197.83196 -197.83196 -3.3926634e-06 -2.1369385e-05 2.9472703e-05 -1.8281308e-05 -197.83196 0 1436341 -197.83196 -197.83196 1.9460185e-06 -5.1151396e-05 2.7333171e-05 2.965628e-05 -197.83196 0 Loop time of 12.3295 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.831942342 -197.831956015 -197.831956015 Force two-norm initial, final = 0.0567231 5.37034e-07 Force max component initial, final = 0.0467172 1.64354e-07 Final line search alpha, max atom move = 1 1.64354e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 92.97 Neigh | 0.083279 | 0.083279 | 0.083279 | 0.0 | 0.68 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.98 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.042246 | 0.042246 | 0.042246 | 0.0 | 0.34 Other | | 0.6199 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1436341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436341 -197.84016 -197.84016 5.0670487 8.2109226 -2.9148256 9.9050492 -197.84016 0 1436400 -197.84018 -197.84018 -0.071305142 -0.12161532 0.087439097 -0.17973921 -197.84018 0 1436500 -197.84018 -197.84018 0.099960681 0.13645454 0.027496216 0.13593129 -197.84018 0 1436600 -197.84018 -197.84018 0.034079672 0.031208379 0.049559017 0.02147162 -197.84018 0 1436700 -197.84018 -197.84018 0.0069912611 0.00039914053 0.013298284 0.0072763589 -197.84018 0 1436800 -197.84018 -197.84018 3.2668617e-05 0.00036536727 -0.00029934924 3.1987822e-05 -197.84018 0 1436824 -197.84018 -197.84018 1.8321278e-05 5.903638e-05 5.327508e-05 -5.7347624e-05 -197.84018 0 Loop time of 7.94104 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.84016108 -197.840181032 -197.840181032 Force two-norm initial, final = 0.0440264 4.88434e-07 Force max component initial, final = 0.0318253 1.89687e-07 Final line search alpha, max atom move = 1 1.89687e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2626 | 7.2626 | 7.2626 | 0.0 | 91.46 Neigh | 0.044971 | 0.044971 | 0.044971 | 0.0 | 0.57 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 1.86 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.4845 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1436824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436824 -197.85863 -197.85863 0.39195276 34.580813 -6.1487677 -27.256187 -197.85863 0 1436900 -197.85875 -197.85875 -0.0078896743 0.14461223 0.03453799 -0.20281925 -197.85875 0 1437000 -197.85876 -197.85876 -0.27590299 -0.30265101 -0.45884306 -0.066214886 -197.85876 0 1437100 -197.85876 -197.85876 -0.0070747019 -0.0617976 -0.17433675 0.21491025 -197.85876 0 1437200 -197.85876 -197.85876 -0.07636169 0.33286419 0.0087502558 -0.57069951 -197.85876 0 1437300 -197.85876 -197.85876 0.010579084 -0.016411129 0.039085625 0.0090627574 -197.85876 0 1437400 -197.85876 -197.85876 0.004860377 0.0060150985 -0.00030917845 0.0088752109 -197.85876 0 1437500 -197.85876 -197.85876 0.001182396 0.0021255306 0.00084306027 0.00057859705 -197.85876 0 1437600 -197.85876 -197.85876 -1.064278e-06 7.0352734e-06 1.8876017e-06 -1.2115709e-05 -197.85876 0 1437700 -197.85876 -197.85876 -1.0224767e-07 -8.1587793e-08 -3.2501092e-07 9.9855702e-08 -197.85876 0 1437800 -197.85876 -197.85876 -1.5806214e-07 -2.7555774e-07 -7.8814492e-08 -1.1981418e-07 -197.85876 0 1437873 -197.85876 -197.85876 2.367072e-08 2.8164232e-08 -1.4202933e-08 5.705086e-08 -197.85876 0 Loop time of 17.3572 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.858625601 -197.858757546 -197.858757546 Force two-norm initial, final = 0.145219 2.10333e-10 Force max component initial, final = 0.111113 1.83324e-10 Final line search alpha, max atom move = 1 1.83324e-10 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.917 | 15.917 | 15.917 | 0.0 | 91.70 Neigh | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.87 Comm | 0.29291 | 0.29291 | 0.29291 | 0.0 | 1.69 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.01 Other | | 0.9945 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 39 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 : 1437873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437873 -197.88626 -197.88626 -3.6200228 44.726511 -13.026032 -42.560548 -197.88626 0 1437900 -197.88654 -197.88654 0.12200162 -0.96787353 0.379324 0.95455439 -197.88654 0 1438000 -197.88657 -197.88657 0.42112625 0.58239002 0.29191147 0.38907726 -197.88657 0 1438100 -197.88657 -197.88657 -1.8519769 -2.1813183 -1.6032635 -1.7713488 -197.88657 0 1438200 -197.88657 -197.88657 -0.21333872 -0.16600301 -0.15089667 -0.32311649 -197.88657 0 1438300 -197.88657 -197.88657 0.016767058 -0.2684169 0.071424527 0.24729355 -197.88657 0 1438400 -197.88657 -197.88657 -0.05313332 0.021636722 -0.034818402 -0.14621828 -197.88657 0 1438500 -197.88657 -197.88657 0.1118611 0.013403044 -0.03521506 0.35739531 -197.88657 0 1438600 -197.88657 -197.88657 0.0089437261 0.0030035987 0.022603329 0.0012242509 -197.88657 0 1438700 -197.88657 -197.88657 -0.032695848 -0.035099309 -0.050965786 -0.012022449 -197.88657 0 1438787 -197.88657 -197.88657 2.3289893e-06 2.2801869e-06 1.4559269e-06 3.250854e-06 -197.88657 0 Loop time of 15.2993 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.886262772 -197.886569785 -197.886569785 Force two-norm initial, final = 0.206834 6.35582e-08 Force max component initial, final = 0.143711 1.36488e-08 Final line search alpha, max atom move = 1 1.36488e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 90.50 Neigh | 0.33978 | 0.33978 | 0.33978 | 0.0 | 2.22 Comm | 0.26815 | 0.26815 | 0.26815 | 0.0 | 1.75 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 0.8432 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1438787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438787 -197.92169 -197.92169 -22.010234 44.158478 -20.851517 -89.337664 -197.92169 0 1438800 -197.92221 -197.92221 20.544794 17.920325 25.713471 18.000586 -197.92221 0 1438900 -197.92234 -197.92234 -3.6169576 -3.6862546 -1.8102052 -5.3544128 -197.92234 0 1439000 -197.92236 -197.92236 2.8675211 -0.00815798 1.263816 7.3469053 -197.92236 0 1439100 -197.92236 -197.92236 0.45426908 0.44488475 0.42774467 0.49017782 -197.92236 0 1439200 -197.92236 -197.92236 0.087106471 0.029274346 0.17369423 0.058350837 -197.92236 0 1439300 -197.92236 -197.92236 0.035594413 0.062909555 0.024531576 0.019342108 -197.92236 0 1439400 -197.92236 -197.92236 0.040868585 0.0080846147 0.034635917 0.079885223 -197.92236 0 1439500 -197.92236 -197.92236 -0.074821301 -0.071411829 -0.033402419 -0.11964965 -197.92236 0 1439600 -197.92236 -197.92236 -0.045253129 0.047748924 -0.18769422 0.0041859065 -197.92236 0 1439700 -197.92236 -197.92236 -0.0098118987 -0.010910371 -0.0080811869 -0.010444139 -197.92236 0 1439800 -197.92236 -197.92236 -0.010817314 -0.0040600799 -0.019210129 -0.0091817348 -197.92236 0 1439811 -197.92236 -197.92236 0.0028403888 0.0041091212 0.001571705 0.0028403401 -197.92236 0 Loop time of 18.3086 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.92169242 -197.922362741 -197.922362741 Force two-norm initial, final = 0.331813 2.06276e-05 Force max component initial, final = 0.287041 1.31982e-05 Final line search alpha, max atom move = 1 1.31982e-05 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 84.19 Neigh | 1.6453 | 1.6453 | 1.6453 | 0.0 | 8.99 Comm | 0.32287 | 0.32287 | 0.32287 | 0.0 | 1.76 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.022689 | 0.022689 | 0.022689 | 0.0 | 0.12 Other | | 0.9037 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 292 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439811 -197.96354 -197.96354 -33.659822 48.98258 -24.653295 -125.30875 -197.96354 0 1439900 -197.96461 -197.96461 -1.7654526 -1.7147824 -1.4735824 -2.107993 -197.96461 0 1440000 -197.96463 -197.96463 -0.034184833 -0.056454338 -0.055425348 0.0093251868 -197.96463 0 1440100 -197.96463 -197.96463 -0.025410431 -0.035810728 -0.025458404 -0.014962161 -197.96463 0 1440200 -197.96463 -197.96463 0.0029344871 0.0047296935 0.0036040259 0.00046974186 -197.96463 0 1440300 -197.96463 -197.96463 -2.4839152e-06 -8.5451208e-05 -4.7374454e-05 0.00012537392 -197.96463 0 1440400 -197.96463 -197.96463 -1.5996332e-06 2.1276164e-06 -3.9374966e-06 -2.9890194e-06 -197.96463 0 1440500 -197.96463 -197.96463 -3.3479793e-08 -6.5764225e-08 -5.358664e-08 1.8911485e-08 -197.96463 0 1440524 -197.96463 -197.96463 4.514103e-09 4.6139803e-09 2.326213e-09 6.6021156e-09 -197.96463 0 Loop time of 12.1951 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.963537581 -197.964629851 -197.964629851 Force two-norm initial, final = 0.444447 3.40459e-11 Force max component initial, final = 0.402553 2.12114e-11 Final line search alpha, max atom move = 1 2.12114e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 86.86 Neigh | 0.52317 | 0.52317 | 0.52317 | 0.0 | 4.29 Comm | 0.29198 | 0.29198 | 0.29198 | 0.0 | 2.39 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.01 Other | | 0.7856 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1440524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440524 -198.00933 -198.00933 -28.944877 59.537579 -25.724075 -120.64813 -198.00933 0 1440600 -198.0105 -198.0105 -2.3267571 3.8693998 5.4205403 -16.270211 -198.0105 0 1440700 -198.01055 -198.01055 -0.015216376 0.90237636 0.48358248 -1.431608 -198.01055 0 1440800 -198.01055 -198.01055 0.11649873 0.16390112 0.53271215 -0.34711708 -198.01055 0 1440900 -198.01055 -198.01055 0.00042691591 -0.0037325385 0.00045290458 0.0045603817 -198.01055 0 1441000 -198.01055 -198.01055 0.00015231438 0.0003884068 -0.00030509359 0.00037362994 -198.01055 0 1441044 -198.01055 -198.01055 7.7295314e-08 -6.776412e-07 -9.3753281e-07 1.84706e-06 -198.01055 0 Loop time of 9.42808 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.009330905 -198.010550205 -198.010550205 Force two-norm initial, final = 0.445778 1.45975e-08 Force max component initial, final = 0.387492 5.93306e-09 Final line search alpha, max atom move = 1 5.93306e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8954 | 7.8954 | 7.8954 | 0.0 | 83.74 Neigh | 0.8173 | 0.8173 | 0.8173 | 0.0 | 8.67 Comm | 0.19774 | 0.19774 | 0.19774 | 0.0 | 2.10 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.5164 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 172 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441044 -198.05634 -198.05634 -23.342507 65.560537 -27.60959 -107.97847 -198.05634 0 1441100 -198.05738 -198.05738 11.031809 5.4742498 7.637858 19.983319 -198.05738 0 1441200 -198.05743 -198.05743 3.5351586 4.3254843 4.0448428 2.2351487 -198.05743 0 1441300 -198.05744 -198.05744 0.025697793 -0.072381999 -0.0085371808 0.15801256 -198.05744 0 1441400 -198.05744 -198.05744 -0.0033480138 0.10663321 0.020816856 -0.13749411 -198.05744 0 1441500 -198.05744 -198.05744 0.00017678579 0.00011233417 -0.00033634265 0.00075436586 -198.05744 0 1441600 -198.05744 -198.05744 0.00034994558 0.00030578054 9.0832552e-05 0.00065322366 -198.05744 0 1441700 -198.05744 -198.05744 9.5716944e-07 -4.3118095e-06 8.4056511e-06 -1.2223332e-06 -198.05744 0 1441768 -198.05744 -198.05744 1.8722182e-07 1.3516006e-07 2.3409976e-07 1.9240562e-07 -198.05744 0 Loop time of 13.036 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.056343015 -198.057441119 -198.057441119 Force two-norm initial, final = 0.421327 1.44428e-09 Force max component initial, final = 0.346724 7.51697e-10 Final line search alpha, max atom move = 1 7.51697e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 83.55 Neigh | 1.0404 | 1.0404 | 1.0404 | 0.0 | 7.98 Comm | 0.27234 | 0.27234 | 0.27234 | 0.0 | 2.09 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.01 Other | | 0.8294 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23249 ave 23249 max 23249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23249 Ave neighs/atom = 200.422 Neighbor list builds = 222 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441768 -198.09989 -198.09989 -18.525007 70.01259 -26.375542 -99.21207 -198.09989 0 1441800 -198.1008 -198.1008 -2.6455909 -9.3396292 -12.935736 14.338593 -198.1008 0 1441900 -198.10098 -198.10098 -1.1386604 -1.6789081 -0.93240994 -0.80466317 -198.10098 0 1442000 -198.101 -198.101 -0.3344783 -0.31621593 -0.60644255 -0.080776404 -198.101 0 1442100 -198.101 -198.101 0.22863326 0.51328304 0.23173811 -0.059121369 -198.101 0 1442200 -198.101 -198.101 0.02480276 -0.48852331 0.3560682 0.20686339 -198.101 0 1442300 -198.101 -198.101 0.020751448 -0.056937208 0.00032461333 0.11886694 -198.101 0 1442400 -198.101 -198.101 0.002251462 0.016443031 -0.011838918 0.0021502731 -198.101 0 1442500 -198.101 -198.101 -0.0002103208 -0.00037398862 0.00017754091 -0.00043451468 -198.101 0 1442547 -198.101 -198.101 0.00092942142 -0.0010605815 0.0014838543 0.0023649915 -198.101 0 Loop time of 13.8365 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.099893152 -198.101002988 -198.101002988 Force two-norm initial, final = 0.404433 9.64635e-06 Force max component initial, final = 0.318524 7.59411e-06 Final line search alpha, max atom move = 1 7.59411e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.817 | 11.817 | 11.817 | 0.0 | 85.41 Neigh | 1.1533 | 1.1533 | 1.1533 | 0.0 | 8.34 Comm | 0.28642 | 0.28642 | 0.28642 | 0.0 | 2.07 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.16 Other | | 0.5574 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 204 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442547 -198.13654 -198.13654 -15.261106 65.504438 -28.282249 -83.005506 -198.13654 0 1442600 -198.13726 -198.13726 -2.2224869 -3.3908738 -8.7779295 5.5013425 -198.13726 0 1442700 -198.13734 -198.13734 2.0803455 1.6625533 -0.44170401 5.0201873 -198.13734 0 1442800 -198.13736 -198.13736 -1.2416237 0.22987113 -0.11646818 -3.838274 -198.13736 0 1442900 -198.13737 -198.13737 0.14885042 0.26895496 0.16460987 0.012986426 -198.13737 0 1443000 -198.13737 -198.13737 0.031661096 -0.051008079 -0.039525418 0.18551678 -198.13737 0 1443100 -198.13737 -198.13737 -0.045922493 -0.052956683 -0.013211709 -0.071599086 -198.13737 0 1443159 -198.13737 -198.13737 -0.0027070058 -0.0030270609 0.0019428288 -0.0070367854 -198.13737 0 Loop time of 11.8808 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136535912 -198.137371587 -198.137371587 Force two-norm initial, final = 0.3558 2.70217e-05 Force max component initial, final = 0.266443 2.25909e-05 Final line search alpha, max atom move = 1 2.25909e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2799 | 9.2799 | 9.2799 | 0.0 | 78.11 Neigh | 1.686 | 1.686 | 1.686 | 0.0 | 14.19 Comm | 0.38989 | 0.38989 | 0.38989 | 0.0 | 3.28 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.01 Other | | 0.5235 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 358 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443159 -198.1629 -198.1629 -20.106612 48.792541 -29.10333 -80.009048 -198.1629 0 1443200 -198.16331 -198.16331 -10.68799 -9.1043741 -5.9692326 -16.990365 -198.16331 0 1443300 -198.16337 -198.16337 0.22161282 0.072798676 -0.10117668 0.69321646 -198.16337 0 1443400 -198.16337 -198.16337 -0.01313374 -0.067723532 -0.21051574 0.23883805 -198.16337 0 1443500 -198.16337 -198.16337 -0.02842241 -0.13347549 -0.48747971 0.53568797 -198.16337 0 1443600 -198.16337 -198.16337 -0.12361569 -0.11020222 -0.076929864 -0.18371499 -198.16337 0 1443671 -198.16337 -198.16337 0.00091162876 -0.0030297267 0.0023069327 0.0034576803 -198.16337 0 Loop time of 9.3381 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.162901341 -198.1633715 -198.1633715 Force two-norm initial, final = 0.317674 1.82787e-05 Force max component initial, final = 0.256784 1.10984e-05 Final line search alpha, max atom move = 1 1.10984e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7481 | 7.7481 | 7.7481 | 0.0 | 82.97 Neigh | 0.74907 | 0.74907 | 0.74907 | 0.0 | 8.02 Comm | 0.30386 | 0.30386 | 0.30386 | 0.0 | 3.25 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.01 Other | | 0.5357 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 Neighbor list builds = 176 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443671 -198.17479 -198.17479 -10.917299 30.299188 -22.190634 -40.860452 -198.17479 0 1443700 -198.1749 -198.1749 3.9420758 2.6529851 3.924675 5.2485672 -198.1749 0 1443800 -198.17494 -198.17494 1.9567379 0.40176523 2.4415948 3.0268538 -198.17494 0 1443900 -198.17495 -198.17495 0.23701478 0.15495245 0.73537449 -0.17928259 -198.17495 0 1444000 -198.17495 -198.17495 -0.094462928 -0.12428513 0.26039802 -0.41950168 -198.17495 0 1444100 -198.17495 -198.17495 -0.18733126 -0.44335351 -0.19948524 0.08084498 -198.17495 0 1444200 -198.17495 -198.17495 0.0051710544 -0.080027377 -0.20449488 0.30003542 -198.17495 0 1444300 -198.17495 -198.17495 0.10912806 0.4113815 0.14906263 -0.23305995 -198.17495 0 1444400 -198.17495 -198.17495 -0.046726977 -0.021101223 -0.064330731 -0.054748978 -198.17495 0 1444500 -198.17495 -198.17495 -0.00076927182 0.0022097874 -0.00015091959 -0.0043666833 -198.17495 0 1444600 -198.17495 -198.17495 6.9745789e-05 3.9825433e-05 0.000127263 4.2148938e-05 -198.17495 0 1444700 -198.17495 -198.17495 1.5133535e-07 4.5803592e-07 8.6047875e-07 -8.6450863e-07 -198.17495 0 1444754 -198.17495 -198.17495 1.2157182e-09 -1.6377311e-08 7.9835791e-09 1.2040886e-08 -198.17495 0 Loop time of 18.359 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174789735 -198.174951452 -198.174951452 Force two-norm initial, final = 0.179371 9.11486e-11 Force max component initial, final = 0.131122 5.25422e-11 Final line search alpha, max atom move = 1 5.25422e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.333 | 16.333 | 16.333 | 0.0 | 88.96 Neigh | 0.56742 | 0.56742 | 0.56742 | 0.0 | 3.09 Comm | 0.27548 | 0.27548 | 0.27548 | 0.0 | 1.50 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0025489 | 0.0025489 | 0.0025489 | 0.0 | 0.01 Other | | 1.18 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1444754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444754 -198.1701 -198.1701 2.1224095 12.621051 -15.833617 9.5797954 -198.1701 0 1444800 -198.17012 -198.17012 0.28891998 0.17551135 1.0695125 -0.37826396 -198.17012 0 1444900 -198.17012 -198.17012 -0.088424327 0.28726252 -0.20218688 -0.35034862 -198.17012 0 1445000 -198.17012 -198.17012 0.14474198 0.50798902 0.021060658 -0.09482375 -198.17012 0 1445100 -198.17012 -198.17012 0.16309762 -0.057154185 0.16591675 0.38053031 -198.17012 0 1445200 -198.17012 -198.17012 0.00030902472 0.00079602705 0.0014500643 -0.0013190172 -198.17012 0 1445300 -198.17012 -198.17012 0.00036362713 -0.00025907965 0.00066852891 0.00068143212 -198.17012 0 1445400 -198.17012 -198.17012 -1.1372279e-05 -1.3588939e-05 -1.4335446e-05 -6.1924522e-06 -198.17012 0 1445500 -198.17012 -198.17012 7.1017142e-06 1.2962413e-05 5.0385923e-07 7.8388703e-06 -198.17012 0 1445600 -198.17012 -198.17012 5.5303975e-09 2.7691715e-08 8.4477788e-09 -1.9548301e-08 -198.17012 0 1445693 -198.17012 -198.17012 -2.8806874e-10 -5.9003671e-10 2.0272798e-10 -4.7689748e-10 -198.17012 0 Loop time of 15.4567 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170099929 -198.17012453 -198.17012453 Force two-norm initial, final = 0.0726315 2.6216e-12 Force max component initial, final = 0.050806 1.8932e-12 Final line search alpha, max atom move = 1 1.8932e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 92.87 Neigh | 0.033405 | 0.033405 | 0.033405 | 0.0 | 0.22 Comm | 0.24044 | 0.24044 | 0.24044 | 0.0 | 1.56 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.018234 | 0.018234 | 0.018234 | 0.0 | 0.12 Other | | 0.8089 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1445693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445693 -198.14824 -198.14824 15.567792 -0.81130098 -6.790292 54.30497 -198.14824 0 1445700 -198.14841 -198.14841 -0.49057406 1.0145673 -5.4921439 3.0058544 -198.14841 0 1445800 -198.14851 -198.14851 1.5135937 -0.4235566 -0.48853914 5.4528768 -198.14851 0 1445900 -198.14852 -198.14852 0.0083381995 -0.012089428 -0.076543236 0.11364726 -198.14852 0 1446000 -198.14852 -198.14852 -0.17991195 0.034820243 -0.44646365 -0.12809244 -198.14852 0 1446100 -198.14852 -198.14852 -0.00011263565 0.00012369545 0.0013375419 -0.0017991443 -198.14852 0 1446200 -198.14852 -198.14852 -2.9770875e-06 6.507741e-05 -5.8756852e-05 -1.525182e-05 -198.14852 0 1446300 -198.14852 -198.14852 -4.9456055e-06 -5.624066e-06 -2.689905e-06 -6.5228454e-06 -198.14852 0 1446400 -198.14852 -198.14852 1.7715229e-08 2.0300807e-08 -7.7395416e-08 1.1024029e-07 -198.14852 0 1446500 -198.14852 -198.14852 -7.0462621e-10 -1.7702658e-09 1.4501603e-10 -4.8862887e-10 -198.14852 0 1446537 -198.14852 -198.14852 1.0547897e-10 4.1328571e-10 4.9779135e-10 -5.9464016e-10 -198.14852 0 Loop time of 14.3366 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14823915 -198.148515856 -198.148515856 Force two-norm initial, final = 0.179193 3.30652e-12 Force max component initial, final = 0.174253 1.90797e-12 Final line search alpha, max atom move = 1 1.90797e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 89.55 Neigh | 0.42087 | 0.42087 | 0.42087 | 0.0 | 2.94 Comm | 0.25735 | 0.25735 | 0.25735 | 0.0 | 1.80 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.13 Other | | 0.8007 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 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 : 1446537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446537 -198.11128 -198.11128 22.201829 -21.783907 -1.2355312 89.624927 -198.11128 0 1446600 -198.11196 -198.11196 -2.6079016 -4.5909296 -2.5547134 -0.67806177 -198.11196 0 1446700 -198.11199 -198.11199 -2.7472547 -1.2983759 -2.3758205 -4.5675677 -198.11199 0 1446800 -198.112 -198.112 0.1231677 0.088371756 0.10506627 0.17606509 -198.112 0 1446900 -198.112 -198.112 0.014921128 0.012154855 0.016319343 0.016289185 -198.112 0 1447000 -198.112 -198.112 2.6315303e-06 2.414769e-05 2.3806624e-05 -4.0059723e-05 -198.112 0 1447100 -198.112 -198.112 -3.2254566e-06 -5.6712998e-06 -4.3883708e-06 3.8330072e-07 -198.112 0 1447125 -198.112 -198.112 -7.8760262e-08 -6.0805658e-08 -9.1506831e-08 -8.3968296e-08 -198.112 0 Loop time of 10.7554 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.111283456 -198.112000275 -198.112000275 Force two-norm initial, final = 0.301777 8.21277e-10 Force max component initial, final = 0.287615 2.93689e-10 Final line search alpha, max atom move = 1 2.93689e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9529 | 8.9529 | 8.9529 | 0.0 | 83.24 Neigh | 0.94957 | 0.94957 | 0.94957 | 0.0 | 8.83 Comm | 0.21981 | 0.21981 | 0.21981 | 0.0 | 2.04 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.01 Other | | 0.6316 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 213 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447125 -198.06232 -198.06232 21.683679 -47.889404 0.44609526 112.49435 -198.06232 0 1447200 -198.06346 -198.06346 1.5678877 3.1749329 1.5305531 -0.0018228256 -198.06346 0 1447300 -198.06349 -198.06349 -0.56033453 -0.84698559 -0.83283484 -0.0011831789 -198.06349 0 1447400 -198.06349 -198.06349 -0.24466666 -0.27762133 -0.1923675 -0.26401116 -198.06349 0 1447500 -198.06349 -198.06349 0.019764939 0.20700878 0.14534139 -0.29305536 -198.06349 0 1447600 -198.06349 -198.06349 -0.00055519823 -0.00098232706 -0.0010630906 0.00037982301 -198.06349 0 1447700 -198.06349 -198.06349 -4.4496675e-05 -5.0018899e-05 0.00019615448 -0.00027962561 -198.06349 0 1447800 -198.06349 -198.06349 -3.1600424e-05 -1.5249006e-05 2.1690439e-07 -7.976917e-05 -198.06349 0 1447900 -198.06349 -198.06349 -7.6818922e-07 -2.8919791e-07 -1.6724135e-06 -3.4295628e-07 -198.06349 0 1447980 -198.06349 -198.06349 4.368863e-09 2.3461555e-09 3.4279906e-09 7.332443e-09 -198.06349 0 Loop time of 14.7664 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.062315243 -198.063490298 -198.063490298 Force two-norm initial, final = 0.399864 3.75053e-11 Force max component initial, final = 0.361056 2.35298e-11 Final line search alpha, max atom move = 1 2.35298e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.891 | 12.891 | 12.891 | 0.0 | 87.30 Neigh | 0.77941 | 0.77941 | 0.77941 | 0.0 | 5.28 Comm | 0.25263 | 0.25263 | 0.25263 | 0.0 | 1.71 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.022096 | 0.022096 | 0.022096 | 0.0 | 0.15 Other | | 0.8211 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 136 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 : 1447980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447980 -198.00491 -198.00491 25.90894 -60.570548 4.7634952 133.53387 -198.00491 0 1448000 -198.00632 -198.00632 0.23892966 4.0230289 -1.5478204 -1.7584194 -198.00632 0 1448100 -198.00649 -198.00649 -8.5787596 -8.7213736 -10.342074 -6.6728312 -198.00649 0 1448200 -198.0065 -198.0065 -0.18966681 -1.327471 -1.387964 2.1464345 -198.0065 0 1448300 -198.00651 -198.00651 0.2133277 0.74854098 0.33886239 -0.44742026 -198.00651 0 1448400 -198.00651 -198.00651 0.013015578 0.16847539 -0.16738919 0.037960531 -198.00651 0 1448471 -198.00651 -198.00651 0.0028782017 0.00052303587 0.0021722558 0.0059393135 -198.00651 0 Loop time of 9.30013 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.004908343 -198.006506041 -198.006506041 Force two-norm initial, final = 0.47946 3.38829e-05 Force max component initial, final = 0.428645 1.90616e-05 Final line search alpha, max atom move = 1 1.90616e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5555 | 7.5555 | 7.5555 | 0.0 | 81.24 Neigh | 1.2111 | 1.2111 | 1.2111 | 0.0 | 13.02 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 1.71 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.373 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 228 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448471 -197.94347 -197.94347 28.240505 -66.224072 6.0098479 144.93574 -197.94347 0 1448500 -197.94508 -197.94508 -10.43217 -12.945462 -9.7959092 -8.5551382 -197.94508 0 1448600 -197.94532 -197.94532 -3.9605003 -1.1427499 -10.883056 0.14430501 -197.94532 0 1448700 -197.94537 -197.94537 0.71640182 -0.83948967 0.75027699 2.2384181 -197.94537 0 1448800 -197.94538 -197.94538 1.0417596 1.0492148 0.66475944 1.4113044 -197.94538 0 1448900 -197.94538 -197.94538 0.19779471 0.11104971 0.44391035 0.038424088 -197.94538 0 1449000 -197.94539 -197.94539 -0.053536801 -0.057226034 -0.071232848 -0.032151521 -197.94539 0 1449100 -197.94539 -197.94539 -0.0037271861 -0.0036399814 -0.0039413349 -0.0036002418 -197.94539 0 1449200 -197.94539 -197.94539 -1.6543165e-06 -0.0027899409 0.0026545419 0.00013043606 -197.94539 0 1449300 -197.94539 -197.94539 -1.865108e-08 -9.1049327e-09 -2.6738496e-07 2.2053665e-07 -197.94539 0 1449400 -197.94539 -197.94539 1.1907005e-09 6.7163411e-10 6.746432e-10 2.2258241e-09 -197.94539 0 1449500 -197.94539 -197.94539 6.2553198e-10 5.7357126e-10 7.2845921e-10 5.7456548e-10 -197.94539 0 1449533 -197.94539 -197.94539 1.6521434e-10 1.588207e-10 2.6389001e-10 7.2932306e-11 -197.94539 0 Loop time of 18.8681 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 = -197.943465062 -197.945385145 -197.945385145 Force two-norm initial, final = 0.520987 1.57193e-12 Force max component initial, final = 0.465327 8.47363e-13 Final line search alpha, max atom move = 1 8.47363e-13 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.162 | 16.162 | 16.162 | 0.0 | 85.66 Neigh | 1.3831 | 1.3831 | 1.3831 | 0.0 | 7.33 Comm | 0.42328 | 0.42328 | 0.42328 | 0.0 | 2.24 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.10 Other | | 0.8811 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 266 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449533 -197.97576 -197.97576 -19.40547 -10.373632 40.820159 -88.662937 -197.97576 0 1449600 -197.97632 -197.97632 -5.7152135 -1.866404 -6.1598638 -9.1193728 -197.97632 0 1449700 -197.97636 -197.97636 0.10336064 0.50154005 0.90104488 -1.092503 -197.97636 0 1449800 -197.97636 -197.97636 -0.008744635 -0.10876349 -0.13600671 0.2185363 -197.97636 0 1449900 -197.97636 -197.97636 -0.2894822 -0.54857629 -0.1755915 -0.14427881 -197.97636 0 1450000 -197.97636 -197.97636 -0.0035461671 0.0047432023 -0.045899062 0.030517358 -197.97636 0 1450100 -197.97636 -197.97636 -0.00073825058 -0.00051659746 -0.00090078651 -0.00079736777 -197.97636 0 1450200 -197.97636 -197.97636 -0.00027146559 -0.00038494196 -0.00017664079 -0.00025281403 -197.97636 0 1450245 -197.97636 -197.97636 8.6895699e-06 1.0040529e-05 7.3083748e-06 8.7198064e-06 -197.97636 0 Loop time of 12.7592 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.975762371 -197.976362033 -197.976362033 Force two-norm initial, final = 0.319073 5.29895e-08 Force max component initial, final = 0.28473 3.22398e-08 Final line search alpha, max atom move = 1 3.22398e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 86.29 Neigh | 0.81861 | 0.81861 | 0.81861 | 0.0 | 6.42 Comm | 0.24188 | 0.24188 | 0.24188 | 0.0 | 1.90 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 0.6868 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 194 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450245 -197.91811 -197.91811 28.851387 -72.691427 26.53625 132.70934 -197.91811 0 1450300 -197.91963 -197.91963 1.4440311 1.1096884 0.51565268 2.7067522 -197.91963 0 1450400 -197.91969 -197.91969 -1.731805 -0.1502307 0.863449 -5.9086333 -197.91969 0 1450500 -197.91969 -197.91969 1.6317849 0.84747592 0.76667908 3.2811996 -197.91969 0 1450600 -197.91969 -197.91969 0.72901194 0.52644356 0.81225064 0.84834162 -197.91969 0 1450700 -197.9197 -197.9197 0.10971408 0.083672372 0.057292755 0.18817712 -197.9197 0 1450800 -197.9197 -197.9197 0.0035913227 0.015128344 0.0056678603 -0.010022236 -197.9197 0 1450900 -197.9197 -197.9197 0.00080825332 0.0014594506 0.00013844956 0.00082685984 -197.9197 0 1450983 -197.9197 -197.9197 -0.00018717834 0.0010365182 0.00092826701 -0.0025263202 -197.9197 0 Loop time of 13.4074 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.918106509 -197.919695622 -197.919695622 Force two-norm initial, final = 0.501622 9.27715e-06 Force max component initial, final = 0.426107 8.11041e-06 Final line search alpha, max atom move = 1 8.11041e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 82.02 Neigh | 1.362 | 1.362 | 1.362 | 0.0 | 10.16 Comm | 0.40101 | 0.40101 | 0.40101 | 0.0 | 2.99 Output | 0.036985 | 0.036985 | 0.036985 | 0.0 | 0.28 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.01 Other | | 0.6095 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 243 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450983 -197.86504 -197.86504 27.147871 -71.909758 15.408376 137.94499 -197.86504 0 1451000 -197.86624 -197.86624 -14.35222 0.10123472 -22.217569 -20.940325 -197.86624 0 1451100 -197.86661 -197.86661 -7.6899877 -2.2293747 -14.617092 -6.2234964 -197.86661 0 1451200 -197.86668 -197.86668 -1.7739183 -1.9874733 -1.9821323 -1.3521495 -197.86668 0 1451300 -197.86668 -197.86668 0.51646302 0.91924742 0.86846756 -0.23832591 -197.86668 0 1451400 -197.86668 -197.86668 0.1787685 0.42114957 -0.0042995493 0.11945547 -197.86668 0 1451500 -197.86668 -197.86668 -0.042584708 -0.17877496 -0.25387922 0.30490005 -197.86668 0 1451600 -197.86668 -197.86668 0.0085808647 0.0057339559 0.0082676626 0.011740975 -197.86668 0 1451700 -197.86668 -197.86668 0.00011287791 0.001468113 -0.0039757397 0.0028462605 -197.86668 0 1451800 -197.86668 -197.86668 5.2862253e-06 4.5452364e-05 -4.2182181e-05 1.2588492e-05 -197.86668 0 1451877 -197.86668 -197.86668 -1.8698243e-06 5.6494578e-06 -9.5383929e-06 -1.7205377e-06 -197.86668 0 Loop time of 15.6403 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.86503752 -197.866682226 -197.866682226 Force two-norm initial, final = 0.509406 3.61001e-08 Force max component initial, final = 0.443006 3.06367e-08 Final line search alpha, max atom move = 1 3.06367e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.586 | 13.586 | 13.586 | 0.0 | 86.87 Neigh | 0.70226 | 0.70226 | 0.70226 | 0.0 | 4.49 Comm | 0.35538 | 0.35538 | 0.35538 | 0.0 | 2.27 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.14 Other | | 0.9739 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451877 -197.8187 -197.8187 33.191253 -51.536041 13.970922 137.13888 -197.8187 0 1451900 -197.81994 -197.81994 -4.9147366 -9.0124526 -11.270025 5.5382682 -197.81994 0 1452000 -197.82012 -197.82012 0.17586664 1.2121225 0.52439492 -1.2089175 -197.82012 0 1452100 -197.82012 -197.82012 0.34463004 -0.49080532 0.085868028 1.4388274 -197.82012 0 1452200 -197.82012 -197.82012 -0.012732676 -0.059287292 -0.029302223 0.050391486 -197.82012 0 1452300 -197.82012 -197.82012 -0.059793745 -0.085652426 -0.033547099 -0.060181709 -197.82012 0 1452400 -197.82012 -197.82012 -0.00053873822 -0.00068257172 -0.00090503881 -2.8604128e-05 -197.82012 0 1452500 -197.82012 -197.82012 -8.1386542e-05 -7.0686667e-05 -0.00011979498 -5.3677976e-05 -197.82012 0 1452535 -197.82012 -197.82012 9.9229373e-06 3.5639389e-05 -2.7148537e-05 2.127796e-05 -197.82012 0 Loop time of 12.1556 on 1 procs for 658 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 = -197.818697471 -197.820124204 -197.820124204 Force two-norm initial, final = 0.479408 1.71047e-07 Force max component initial, final = 0.440535 1.14539e-07 Final line search alpha, max atom move = 1 1.14539e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 87.50 Neigh | 0.6767 | 0.6767 | 0.6767 | 0.0 | 5.57 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 1.51 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 0.6578 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 133 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452535 -197.77991 -197.77991 27.023058 -49.702597 11.64945 119.12232 -197.77991 0 1452600 -197.78082 -197.78082 1.1542968 -0.7756936 0.14497351 4.0936106 -197.78082 0 1452700 -197.78087 -197.78087 -0.71468466 -1.5538981 -1.5693978 0.97924186 -197.78087 0 1452800 -197.78087 -197.78087 -0.10694574 -0.083277645 -0.094759934 -0.14279963 -197.78087 0 1452900 -197.78087 -197.78087 0.063189736 0.090637932 0.087593067 0.01133821 -197.78087 0 1452965 -197.78087 -197.78087 -0.0030447649 -0.0018256263 0.0013344089 -0.0086430773 -197.78087 0 Loop time of 8.52244 on 1 procs for 430 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 = -197.779914975 -197.780869819 -197.780869819 Force two-norm initial, final = 0.421616 4.48262e-05 Force max component initial, final = 0.382762 2.77689e-05 Final line search alpha, max atom move = 1 2.77689e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8986 | 6.8986 | 6.8986 | 0.0 | 80.95 Neigh | 0.99697 | 0.99697 | 0.99697 | 0.0 | 11.70 Comm | 0.1911 | 0.1911 | 0.1911 | 0.0 | 2.24 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 0.02 Other | | 0.4337 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 182 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452965 -197.75055 -197.75055 13.552413 -39.569812 6.3393179 73.887732 -197.75055 0 1453000 -197.75097 -197.75097 -1.3542358 -1.2252489 -0.92100919 -1.9164492 -197.75097 0 1453100 -197.751 -197.751 1.5366082 2.076202 -0.81984574 3.3534682 -197.751 0 1453200 -197.751 -197.751 -0.085487238 -0.14807206 -0.18648705 0.078097393 -197.751 0 1453300 -197.751 -197.751 0.10875806 0.046273138 0.15561846 0.12438258 -197.751 0 1453400 -197.751 -197.751 1.0974459e-05 0.000177611 -0.00029637673 0.00015168911 -197.751 0 1453500 -197.751 -197.751 0.00041638818 6.559048e-05 0.00070823628 0.00047533778 -197.751 0 1453600 -197.751 -197.751 -0.00028579763 -0.00051037938 -9.0183896e-05 -0.00025682963 -197.751 0 1453654 -197.751 -197.751 7.5005531e-05 3.0481526e-05 3.1921231e-05 0.00016261384 -197.751 0 Loop time of 12.5059 on 1 procs for 689 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 = -197.75054673 -197.7510024 -197.7510024 Force two-norm initial, final = 0.274516 5.52648e-07 Force max component initial, final = 0.23746 5.22567e-07 Final line search alpha, max atom move = 1 5.22567e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 87.09 Neigh | 0.54502 | 0.54502 | 0.54502 | 0.0 | 4.36 Comm | 0.29713 | 0.29713 | 0.29713 | 0.0 | 2.38 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.7708 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1453654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453654 -197.73173 -197.73173 8.4405481 -37.941875 10.442289 52.82123 -197.73173 0 1453700 -197.73193 -197.73193 -0.21784506 0.36093454 -0.52686014 -0.48760959 -197.73193 0 1453800 -197.73194 -197.73194 -0.11310142 -3.2019649 1.7303629 1.1322977 -197.73194 0 1453900 -197.73194 -197.73194 -0.0015485352 0.19142617 -0.076677251 -0.11939453 -197.73194 0 1454000 -197.73194 -197.73194 0.045070617 0.052039926 0.015437497 0.06773443 -197.73194 0 1454100 -197.73194 -197.73194 -0.0053569787 -0.0064173358 -0.0041276526 -0.0055259478 -197.73194 0 1454200 -197.73194 -197.73194 -0.00020542856 -0.00013977594 -0.00061433526 0.00013782552 -197.73194 0 1454207 -197.73194 -197.73194 8.8210682e-05 0.0022127046 0.00079725311 -0.0027453256 -197.73194 0 Loop time of 9.87753 on 1 procs for 553 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 = -197.731729987 -197.731944432 -197.731944432 Force two-norm initial, final = 0.214115 1.47908e-05 Force max component initial, final = 0.169774 8.82326e-06 Final line search alpha, max atom move = 1 8.82326e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0959 | 9.0959 | 9.0959 | 0.0 | 92.09 Neigh | 0.25459 | 0.25459 | 0.25459 | 0.0 | 2.58 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 1.53 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.3741 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1454207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454207 -197.72456 -197.72456 14.866767 5.7418972 9.8894941 28.968911 -197.72456 0 1454300 -197.72462 -197.72462 -0.28756624 -0.25412679 -0.62561775 0.017045802 -197.72462 0 1454400 -197.72462 -197.72462 -0.018943877 -0.30325038 0.32348254 -0.077063788 -197.72462 0 1454500 -197.72462 -197.72462 0.19562035 0.065681677 0.35035506 0.17082431 -197.72462 0 1454600 -197.72462 -197.72462 -0.0045993714 -0.059813874 -0.027831601 0.073847362 -197.72462 0 1454700 -197.72462 -197.72462 1.2177542e-05 3.8890993e-05 -3.071391e-05 2.8355544e-05 -197.72462 0 1454759 -197.72462 -197.72462 -9.9562215e-06 5.901342e-05 3.4899168e-05 -0.00012378125 -197.72462 0 Loop time of 9.78649 on 1 procs for 552 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 = -197.724555915 -197.724624311 -197.724624311 Force two-norm initial, final = 0.101602 4.57309e-07 Force max component initial, final = 0.0931161 3.97891e-07 Final line search alpha, max atom move = 1 3.97891e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6695 | 8.6695 | 8.6695 | 0.0 | 88.59 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 1.29 Comm | 0.35558 | 0.35558 | 0.35558 | 0.0 | 3.63 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.6334 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1454759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454759 -197.72826 -197.72826 3.9448949 -0.59329764 -1.5955883 14.023571 -197.72826 0 1454800 -197.72827 -197.72827 1.9927696 1.2029815 4.0038655 0.77146177 -197.72827 0 1454900 -197.72827 -197.72827 -0.34578177 -0.10071651 -0.3268331 -0.6097957 -197.72827 0 1455000 -197.72827 -197.72827 0.017032443 0.29006814 0.088303491 -0.3272743 -197.72827 0 1455100 -197.72827 -197.72827 -0.031499697 -0.052648804 -0.086359208 0.044508922 -197.72827 0 1455200 -197.72827 -197.72827 0.0024965297 0.0088971011 -0.000114522 -0.0012929899 -197.72827 0 1455300 -197.72827 -197.72827 -1.2420181e-05 -0.00018388748 0.00039359938 -0.00024697245 -197.72827 0 1455400 -197.72827 -197.72827 -1.8596747e-05 -1.2831412e-05 -2.2731005e-05 -2.0227822e-05 -197.72827 0 1455500 -197.72827 -197.72827 -3.7029661e-06 -1.671165e-06 -3.4188207e-07 -9.0958511e-06 -197.72827 0 1455600 -197.72827 -197.72827 2.9606495e-10 1.6478576e-08 2.037833e-09 -1.7628215e-08 -197.72827 0 1455617 -197.72827 -197.72827 -3.9592317e-09 -2.4985599e-09 -4.1332517e-10 -8.9658101e-09 -197.72827 0 Loop time of 14.9265 on 1 procs for 858 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 = -197.728261684 -197.728274109 -197.728274109 Force two-norm initial, final = 0.0457922 3.75582e-11 Force max component initial, final = 0.045081 2.88215e-11 Final line search alpha, max atom move = 1 2.88215e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.795 | 13.795 | 13.795 | 0.0 | 92.42 Neigh | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.29 Comm | 0.27065 | 0.27065 | 0.27065 | 0.0 | 1.81 Output | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.12 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 0.7978 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1455617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455617 -197.74296 -197.74296 -7.1046189 17.22951 -4.3033211 -34.240046 -197.74296 0 1455700 -197.74305 -197.74305 1.3258934 0.89365369 1.8311577 1.2528687 -197.74305 0 1455800 -197.74306 -197.74306 1.0522533 0.78463292 0.19656774 2.1755594 -197.74306 0 1455900 -197.74306 -197.74306 -0.018000041 0.05578406 0.010589254 -0.12037344 -197.74306 0 1456000 -197.74306 -197.74306 0.0052745013 0.0017771742 0.0054904729 0.0085558567 -197.74306 0 1456100 -197.74306 -197.74306 2.5246018e-08 0.00024987866 -0.00031415086 6.4347942e-05 -197.74306 0 1456145 -197.74306 -197.74306 -7.1254011e-05 -8.8163151e-05 -5.9758585e-05 -6.5840298e-05 -197.74306 0 Loop time of 9.53656 on 1 procs for 528 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 = -197.742961318 -197.743058764 -197.743058764 Force two-norm initial, final = 0.125933 5.07029e-07 Force max component initial, final = 0.110073 2.8339e-07 Final line search alpha, max atom move = 1 2.8339e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.533 | 8.533 | 8.533 | 0.0 | 89.48 Neigh | 0.36553 | 0.36553 | 0.36553 | 0.0 | 3.83 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.51 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021478 | 0.021478 | 0.021478 | 0.0 | 0.23 Other | | 0.4719 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456145 -197.76829 -197.76829 0.16256273 43.350458 -5.8731965 -36.989573 -197.76829 0 1456200 -197.76853 -197.76853 0.063507517 2.3072385 -0.5670521 -1.5496639 -197.76853 0 1456300 -197.76854 -197.76854 0.14879218 0.30957248 0.066324323 0.070479728 -197.76854 0 1456400 -197.76854 -197.76854 -0.070901524 0.11444772 0.067971105 -0.3951234 -197.76854 0 1456500 -197.76854 -197.76854 -0.17139599 -0.14515086 -0.17216572 -0.1968714 -197.76854 0 1456600 -197.76854 -197.76854 -0.037620652 -0.058010739 -0.022521097 -0.03233012 -197.76854 0 1456700 -197.76854 -197.76854 -0.02397988 -0.0041115742 0.034160247 -0.10198831 -197.76854 0 1456800 -197.76854 -197.76854 0.026834017 0.016118532 0.043147913 0.021235606 -197.76854 0 1456900 -197.76854 -197.76854 -0.00028749714 -0.00028681644 -0.00029699673 -0.00027867824 -197.76854 0 1457000 -197.76854 -197.76854 -9.7463323e-09 -1.3931582e-08 4.696293e-09 -2.0003708e-08 -197.76854 0 1457100 -197.76854 -197.76854 2.114687e-11 2.8449384e-10 7.6708516e-11 -2.9776174e-10 -197.76854 0 1457107 -197.76854 -197.76854 1.786391e-10 -1.5820602e-09 1.6655393e-09 4.5243819e-10 -197.76854 0 Loop time of 16.7545 on 1 procs for 962 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 = -197.768289143 -197.768538004 -197.768538004 Force two-norm initial, final = 0.187815 1.1194e-11 Force max component initial, final = 0.139353 5.35425e-12 Final line search alpha, max atom move = 1 5.35425e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 92.30 Neigh | 0.18864 | 0.18864 | 0.18864 | 0.0 | 1.13 Comm | 0.20611 | 0.20611 | 0.20611 | 0.0 | 1.23 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0020595 | 0.0020595 | 0.0020595 | 0.0 | 0.01 Other | | 0.8935 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 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 : 1457107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457107 -197.80259 -197.80259 -15.621695 43.595705 -8.1473037 -82.313485 -197.80259 0 1457200 -197.80314 -197.80314 0.43779638 1.2136883 1.7295751 -1.6298743 -197.80314 0 1457300 -197.80316 -197.80316 0.044152675 0.13734076 0.18206531 -0.18694805 -197.80316 0 1457400 -197.80316 -197.80316 -0.013241406 -0.034905063 -0.039532889 0.034713735 -197.80316 0 1457500 -197.80316 -197.80316 -0.0018428598 0.0011778958 -0.00034295404 -0.0063635212 -197.80316 0 1457600 -197.80316 -197.80316 -0.0009605223 0.0038328309 -0.0061072786 -0.00060711921 -197.80316 0 1457700 -197.80316 -197.80316 -0.00023154755 -6.6203481e-05 -0.00020220962 -0.00042622955 -197.80316 0 1457800 -197.80316 -197.80316 -1.7006365e-06 -1.0125925e-06 -1.8995045e-06 -2.1898126e-06 -197.80316 0 1457858 -197.80316 -197.80316 -1.2773758e-08 -4.011284e-08 1.9322621e-08 -1.7531055e-08 -197.80316 0 Loop time of 14.1248 on 1 procs for 751 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.80258543 -197.803162594 -197.803162594 Force two-norm initial, final = 0.305268 1.97677e-09 Force max component initial, final = 0.264598 5.20099e-10 Final line search alpha, max atom move = 0.5 2.60049e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.128 | 12.128 | 12.128 | 0.0 | 85.86 Neigh | 1.0005 | 1.0005 | 1.0005 | 0.0 | 7.08 Comm | 0.38628 | 0.38628 | 0.38628 | 0.0 | 2.73 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0028641 | 0.0028641 | 0.0028641 | 0.0 | 0.02 Other | | 0.6069 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 Neighbor list builds = 192 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457858 -197.84467 -197.84467 -24.685859 47.010022 -13.492737 -107.57486 -197.84467 0 1457900 -197.84554 -197.84554 -4.9204146 -1.0677376 0.59969832 -14.293205 -197.84554 0 1458000 -197.84561 -197.84561 -4.9000703 -5.8548251 -6.7064616 -2.1389241 -197.84561 0 1458100 -197.84563 -197.84563 -0.042427267 -0.10509497 -0.10236519 0.080178361 -197.84563 0 1458200 -197.84563 -197.84563 -0.22737689 -0.037456452 -0.18599969 -0.45867453 -197.84563 0 1458300 -197.84563 -197.84563 -0.0012370889 -0.0012402282 -0.0011839967 -0.0012870419 -197.84563 0 1458400 -197.84563 -197.84563 -2.6012358e-05 -0.00020386175 0.0001501638 -2.433912e-05 -197.84563 0 1458500 -197.84563 -197.84563 -1.7093909e-06 1.6696519e-06 1.6286882e-07 -6.9606936e-06 -197.84563 0 1458600 -197.84563 -197.84563 -2.4846211e-07 -3.3485242e-07 -8.4742934e-07 4.3689542e-07 -197.84563 0 1458628 -197.84563 -197.84563 -3.2039865e-07 -6.3398524e-07 -2.5289642e-07 -7.4314283e-08 -197.84563 0 Loop time of 14.4823 on 1 procs for 770 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 = -197.844671898 -197.845629861 -197.845629861 Force two-norm initial, final = 0.385731 2.22121e-09 Force max component initial, final = 0.345759 2.03698e-09 Final line search alpha, max atom move = 1 2.03698e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 85.22 Neigh | 1.1265 | 1.1265 | 1.1265 | 0.0 | 7.78 Comm | 0.23141 | 0.23141 | 0.23141 | 0.0 | 1.60 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.022366 | 0.022366 | 0.022366 | 0.0 | 0.15 Other | | 0.7593 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 208 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458628 -197.89336 -197.89336 -36.344817 50.095952 -15.053553 -144.07685 -197.89336 0 1458700 -197.89475 -197.89475 -1.7944257 -0.79962025 -5.1007743 0.51711735 -197.89475 0 1458800 -197.89481 -197.89481 1.2670592 -2.0434052 4.9369705 0.90761223 -197.89481 0 1458900 -197.89483 -197.89483 0.48380363 0.51317279 0.85186174 0.086376363 -197.89483 0 1459000 -197.89483 -197.89483 -0.21020649 -0.64689605 0.21696931 -0.20069273 -197.89483 0 1459100 -197.89483 -197.89483 -0.14940075 -0.20044547 -0.0082767511 -0.23948004 -197.89483 0 1459200 -197.89483 -197.89483 -0.051090738 -0.007699028 -0.1558932 0.010320017 -197.89483 0 1459300 -197.89483 -197.89483 -0.013192197 -0.060957282 0.017430474 0.0039502182 -197.89483 0 1459400 -197.89483 -197.89483 0.00018257094 -0.0014737071 0.0020278657 -6.4458298e-06 -197.89483 0 1459500 -197.89483 -197.89483 -1.5323822e-06 1.3167382e-05 -4.0540046e-05 2.2775518e-05 -197.89483 0 1459592 -197.89483 -197.89483 -8.5252773e-07 -1.1008816e-06 -8.0038893e-07 -6.5631264e-07 -197.89483 0 Loop time of 18.0371 on 1 procs for 964 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 = -197.893362363 -197.894828869 -197.894828869 Force two-norm initial, final = 0.498853 4.87732e-09 Force max component initial, final = 0.462997 3.53609e-09 Final line search alpha, max atom move = 1 3.53609e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.366 | 15.366 | 15.366 | 0.0 | 85.19 Neigh | 1.2149 | 1.2149 | 1.2149 | 0.0 | 6.74 Comm | 0.36186 | 0.36186 | 0.36186 | 0.0 | 2.01 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.042973 | 0.042973 | 0.042973 | 0.0 | 0.24 Other | | 1.051 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459592 -197.94682 -197.94682 -26.033373 61.662346 -13.599862 -126.1626 -197.94682 0 1459600 -197.9478 -197.9478 2.3749476 10.561647 -3.5248538 0.088049927 -197.9478 0 1459700 -197.94843 -197.94843 3.4661823 3.363176 2.5441776 4.4911934 -197.94843 0 1459800 -197.94849 -197.94849 -1.5413162 -0.36398684 -0.99913593 -3.2608259 -197.94849 0 1459900 -197.94851 -197.94851 -1.7469624 -1.9215256 -1.9268332 -1.3925284 -197.94851 0 1460000 -197.94851 -197.94851 0.1000007 0.052950921 0.15293841 0.094112768 -197.94851 0 1460100 -197.94851 -197.94851 -0.031865911 -0.037134858 -0.051446959 -0.007015915 -197.94851 0 1460200 -197.94851 -197.94851 0.024655583 0.0084246547 0.038116877 0.027425216 -197.94851 0 1460300 -197.94851 -197.94851 -0.00023421018 -0.037510228 0.019297185 0.017510412 -197.94851 0 1460400 -197.94851 -197.94851 0.032018919 0.031119474 0.058922045 0.0060152379 -197.94851 0 1460500 -197.94851 -197.94851 -0.0015477959 -0.002152298 0.0011769288 -0.0036680183 -197.94851 0 1460600 -197.94851 -197.94851 0.0010927839 0.0011552835 -9.2703361e-05 0.0022157717 -197.94851 0 1460700 -197.94851 -197.94851 -5.924081e-06 1.080543e-05 1.2573429e-05 -4.1151102e-05 -197.94851 0 1460800 -197.94851 -197.94851 1.3838693e-08 1.9779789e-07 -1.8125474e-07 2.4972935e-08 -197.94851 0 1460900 -197.94851 -197.94851 5.7669356e-09 1.9126729e-09 -3.6547545e-09 1.9042888e-08 -197.94851 0 1461000 -197.94851 -197.94851 3.9329326e-10 5.3608686e-10 1.4699279e-10 4.9680014e-10 -197.94851 0 1461004 -197.94851 -197.94851 1.5725423e-10 8.6299958e-10 5.8754341e-10 -9.7878029e-10 -197.94851 0 Loop time of 26.4108 on 1 procs for 1412 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 = -197.946821448 -197.94850871 -197.94850871 Force two-norm initial, final = 0.460826 6.02473e-12 Force max component initial, final = 0.405325 3.14502e-12 Final line search alpha, max atom move = 1 3.14502e-12 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.643 | 22.643 | 22.643 | 0.0 | 85.73 Neigh | 1.7253 | 1.7253 | 1.7253 | 0.0 | 6.53 Comm | 0.61447 | 0.61447 | 0.61447 | 0.0 | 2.33 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 0.01 Other | | 1.424 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 350 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461004 -198.00255 -198.00255 -26.962838 64.364805 -15.872398 -129.38092 -198.00255 0 1461100 -198.00411 -198.00411 -7.7671265 -14.687322 -4.4073509 -4.206707 -198.00411 0 1461200 -198.00419 -198.00419 -4.3943662 -8.0730382 -4.2128653 -0.89719517 -198.00419 0 1461300 -198.00422 -198.00422 1.212638 2.572129 1.6851873 -0.61940217 -198.00422 0 1461400 -198.00423 -198.00423 -0.17317515 -0.042301737 -0.46304312 -0.014180595 -198.00423 0 1461500 -198.00423 -198.00423 -0.0035013881 -0.15652439 -0.22093234 0.36695257 -198.00423 0 1461600 -198.00423 -198.00423 -0.011792021 -0.12756242 -0.029627513 0.12181387 -198.00423 0 1461700 -198.00423 -198.00423 -0.026174879 -0.056447548 -0.012784985 -0.0092921029 -198.00423 0 1461800 -198.00423 -198.00423 -3.7800351e-06 6.2791232e-05 -1.1959995e-05 -6.2171342e-05 -198.00423 0 1461900 -198.00423 -198.00423 -9.3508798e-08 -2.2097853e-06 6.0125867e-06 -4.0833278e-06 -198.00423 0 1461940 -198.00423 -198.00423 -4.9392499e-08 -6.8697996e-07 -9.9847079e-07 1.5372732e-06 -198.00423 0 Loop time of 17.4977 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.002548326 -198.004229032 -198.004229032 Force two-norm initial, final = 0.474657 8.93384e-09 Force max component initial, final = 0.415538 4.93804e-09 Final line search alpha, max atom move = 1 4.93804e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.344 | 14.344 | 14.344 | 0.0 | 81.98 Neigh | 1.9667 | 1.9667 | 1.9667 | 0.0 | 11.24 Comm | 0.31316 | 0.31316 | 0.31316 | 0.0 | 1.79 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0022705 | 0.0022705 | 0.0022705 | 0.0 | 0.01 Other | | 0.8709 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23237 ave 23237 max 23237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23237 Ave neighs/atom = 200.319 Neighbor list builds = 394 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461940 -198.05649 -198.05649 -20.095549 68.876091 -7.856316 -121.30642 -198.05649 0 1462000 -198.05775 -198.05775 5.3587072 9.3808453 8.2392239 -1.5439476 -198.05775 0 1462100 -198.05786 -198.05786 1.9315611 3.0202931 2.2521799 0.52221012 -198.05786 0 1462200 -198.05788 -198.05788 -0.23251095 -0.64226019 -0.69634224 0.64106958 -198.05788 0 1462300 -198.05788 -198.05788 -0.043605227 -0.022961107 -0.056474714 -0.051379861 -198.05788 0 1462400 -198.05788 -198.05788 -0.0010652825 -0.024085701 -0.015649786 0.03653964 -198.05788 0 1462500 -198.05788 -198.05788 -1.4505006e-05 7.8518701e-06 -8.7268873e-05 3.5901985e-05 -198.05788 0 1462519 -198.05788 -198.05788 0.00049812861 0.00043373909 0.00048780128 0.00057284547 -198.05788 0 Loop time of 10.7183 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.056486984 -198.057877912 -198.057877912 Force two-norm initial, final = 0.455834 2.90441e-06 Force max component initial, final = 0.389501 1.83972e-06 Final line search alpha, max atom move = 1 1.83972e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7232 | 8.7232 | 8.7232 | 0.0 | 81.39 Neigh | 1.2254 | 1.2254 | 1.2254 | 0.0 | 11.43 Comm | 0.24554 | 0.24554 | 0.24554 | 0.0 | 2.29 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.20 Other | | 0.5022 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 228 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462519 -198.10366 -198.10366 -29.098635 50.918938 -10.602859 -127.61198 -198.10366 0 1462600 -198.10491 -198.10491 1.0974555 0.77386772 3.9342506 -1.4157519 -198.10491 0 1462700 -198.10499 -198.10499 -0.17184091 -0.37331668 -1.3525916 1.2103855 -198.10499 0 1462800 -198.10499 -198.10499 -0.014187733 -0.13630879 -0.15072501 0.2444706 -198.10499 0 1462900 -198.10499 -198.10499 -0.073252127 -0.098361397 -0.019261041 -0.10213394 -198.10499 0 1463000 -198.10499 -198.10499 -0.029618189 -0.087460702 -0.011080294 0.0096864292 -198.10499 0 1463100 -198.10499 -198.10499 -0.061265049 -0.028651894 0.030065172 -0.18520843 -198.10499 0 1463200 -198.10499 -198.10499 -0.0073943733 -0.026005582 0.0044991637 -0.00067670162 -198.10499 0 1463300 -198.10499 -198.10499 0.0072335651 0.020232019 0.027354887 -0.025886211 -198.10499 0 1463400 -198.10499 -198.10499 -2.6607064e-06 1.7321069e-05 -0.00010520977 7.9906586e-05 -198.10499 0 1463500 -198.10499 -198.10499 -5.2822677e-07 3.9266523e-07 5.0194509e-07 -2.4792906e-06 -198.10499 0 1463539 -198.10499 -198.10499 1.3181694e-08 1.7561834e-07 -1.5513325e-07 1.9059995e-08 -198.10499 0 Loop time of 17.4906 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103662595 -198.104993518 -198.104993518 Force two-norm initial, final = 0.448404 7.70463e-10 Force max component initial, final = 0.409688 5.63493e-10 Final line search alpha, max atom move = 1 5.63493e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.417 | 15.417 | 15.417 | 0.0 | 88.14 Neigh | 0.61285 | 0.61285 | 0.61285 | 0.0 | 3.50 Comm | 0.40189 | 0.40189 | 0.40189 | 0.0 | 2.30 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.022651 | 0.022651 | 0.022651 | 0.0 | 0.13 Other | | 1.036 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 140 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 : 1463539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463539 -198.1406 -198.1406 -21.43011 38.406613 -5.9663021 -96.730641 -198.1406 0 1463600 -198.14129 -198.14129 -1.195364 -3.187814 -5.0770697 4.6787917 -198.14129 0 1463700 -198.1414 -198.1414 -1.8867077 -2.8708375 -1.7393734 -1.049912 -198.1414 0 1463800 -198.14141 -198.14141 0.12745015 -0.058957484 -0.29565787 0.73696579 -198.14141 0 1463900 -198.14141 -198.14141 9.8537248e-05 0.034217657 -0.046520361 0.012598315 -198.14141 0 1464000 -198.14141 -198.14141 -0.023705449 0.026802487 -0.13687351 0.038954676 -198.14141 0 1464100 -198.14141 -198.14141 0.077354985 0.23942378 -0.073219251 0.065860425 -198.14141 0 1464200 -198.14141 -198.14141 0.041102388 -0.06195169 0.088924403 0.096334451 -198.14141 0 1464300 -198.14141 -198.14141 -0.016304844 -0.027282435 0.12254818 -0.14418028 -198.14141 0 1464400 -198.14141 -198.14141 0.0011014371 0.0011092102 0.0014605531 0.00073454798 -198.14141 0 1464500 -198.14141 -198.14141 0.000255099 -0.00058358093 0.0030063365 -0.0016574586 -198.14141 0 1464600 -198.14141 -198.14141 2.0446093e-05 8.7253129e-06 7.7635735e-06 4.4849393e-05 -198.14141 0 1464700 -198.14141 -198.14141 -4.6634423e-09 -2.8937474e-09 -3.4738236e-09 -7.6227558e-09 -198.14141 0 1464754 -198.14141 -198.14141 -2.2702309e-08 -4.4765593e-09 -1.9257053e-08 -4.4373316e-08 -198.14141 0 Loop time of 21.0462 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.140597105 -198.141412515 -198.141412515 Force two-norm initial, final = 0.339534 1.56268e-10 Force max component initial, final = 0.310463 1.42439e-10 Final line search alpha, max atom move = 1 1.42439e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 88.04 Neigh | 0.95734 | 0.95734 | 0.95734 | 0.0 | 4.55 Comm | 0.44396 | 0.44396 | 0.44396 | 0.0 | 2.11 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 0.01 Other | | 1.113 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 196 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464754 -198.16344 -198.16344 -9.4542891 23.005756 0.24096184 -51.609585 -198.16344 0 1464800 -198.16369 -198.16369 -4.3455829 -7.8092189 -6.5628151 1.3352853 -198.16369 0 1464900 -198.1637 -198.1637 -0.54008184 -0.89468293 -1.7844449 1.0588824 -198.1637 0 1465000 -198.1637 -198.1637 0.1833665 0.26261575 0.086723957 0.2007598 -198.1637 0 1465100 -198.1637 -198.1637 -0.0049355519 -0.0057034693 -0.00026757264 -0.0088356137 -198.1637 0 1465166 -198.1637 -198.1637 5.8752975e-05 0.00013621942 0.0014741648 -0.0014341253 -198.1637 0 Loop time of 7.149 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163439586 -198.163703305 -198.163703305 Force two-norm initial, final = 0.1847 6.64587e-06 Force max component initial, final = 0.165618 4.73049e-06 Final line search alpha, max atom move = 1 4.73049e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3262 | 6.3262 | 6.3262 | 0.0 | 88.49 Neigh | 0.30491 | 0.30491 | 0.30491 | 0.0 | 4.27 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 2.64 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.3278 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1465166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465166 -198.16965 -198.16965 3.5421969 9.9063356 9.3392514 -8.6189963 -198.16965 0 1465200 -198.16968 -198.16968 -0.186774 -0.0026874455 -0.27352959 -0.28410498 -198.16968 0 1465300 -198.16968 -198.16968 0.050885953 -0.22743871 0.48144445 -0.10134788 -198.16968 0 1465400 -198.16968 -198.16968 -0.074497965 -0.28920729 0.062914149 0.0027992496 -198.16968 0 1465500 -198.16968 -198.16968 0.016581043 -0.0049365006 0.025682397 0.028997231 -198.16968 0 1465600 -198.16968 -198.16968 0.00026926628 0.0013299062 -0.0060450809 0.0055229735 -198.16968 0 1465619 -198.16968 -198.16968 0.0041622036 0.013419458 -0.0029021058 0.001969259 -198.16968 0 Loop time of 7.58409 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169649237 -198.169681336 -198.169681336 Force two-norm initial, final = 0.0530812 4.45785e-05 Force max component initial, final = 0.0317879 4.30605e-05 Final line search alpha, max atom move = 1 4.30605e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.798 | 6.798 | 6.798 | 0.0 | 89.63 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 2.01 Comm | 0.21761 | 0.21761 | 0.21761 | 0.0 | 2.87 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.28 Other | | 0.3946 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1465619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465619 -198.15894 -198.15894 16.75955 -11.793551 26.472427 35.599773 -198.15894 0 1465700 -198.15904 -198.15904 1.1087897 1.0449561 0.85223333 1.4291796 -198.15904 0 1465800 -198.15904 -198.15904 0.19245352 0.33335906 0.32032417 -0.076322667 -198.15904 0 1465900 -198.15904 -198.15904 0.09849756 0.097447094 0.088394849 0.10965074 -198.15904 0 1466000 -198.15904 -198.15904 0.0053561372 0.02749141 0.042266876 -0.053689875 -198.15904 0 1466100 -198.15904 -198.15904 -0.00057161679 0.00038206628 0.00059423264 -0.0026911493 -198.15904 0 1466200 -198.15904 -198.15904 -1.670675e-07 2.6719477e-06 -2.4724912e-06 -7.0065899e-07 -198.15904 0 1466205 -198.15904 -198.15904 1.6325287e-06 -1.939577e-05 2.4250071e-05 4.3285211e-08 -198.15904 0 Loop time of 9.95121 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158935729 -198.159044186 -198.159044186 Force two-norm initial, final = 0.148654 1.00221e-07 Force max component initial, final = 0.114237 7.78163e-08 Final line search alpha, max atom move = 1 7.78163e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8737 | 8.8737 | 8.8737 | 0.0 | 89.17 Neigh | 0.34032 | 0.34032 | 0.34032 | 0.0 | 3.42 Comm | 0.31149 | 0.31149 | 0.31149 | 0.0 | 3.13 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.4241 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 1466205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466205 -198.13264 -198.13264 17.572374 -39.728861 27.644721 64.801261 -198.13264 0 1466300 -198.13302 -198.13302 -0.24584855 0.86625474 -0.25047196 -1.3533284 -198.13302 0 1466400 -198.13303 -198.13303 -0.022732355 0.038424403 0.01428423 -0.1209057 -198.13303 0 1466500 -198.13303 -198.13303 0.056583622 0.0016779844 0.046922051 0.12115083 -198.13303 0 1466600 -198.13303 -198.13303 0.0032061309 0.0035256866 0.0029563535 0.0031363525 -198.13303 0 1466674 -198.13303 -198.13303 3.2033781e-06 -7.4083534e-05 5.921564e-05 2.4478028e-05 -198.13303 0 Loop time of 8.03398 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 = -198.132636443 -198.13302752 -198.13302752 Force two-norm initial, final = 0.262906 4.58094e-07 Force max component initial, final = 0.207963 2.37828e-07 Final line search alpha, max atom move = 1 2.37828e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2233 | 7.2233 | 7.2233 | 0.0 | 89.91 Neigh | 0.28197 | 0.28197 | 0.28197 | 0.0 | 3.51 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 1.27 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.4257 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1466674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466674 -198.09379 -198.09379 8.1855227 -65.427662 9.1575719 80.826658 -198.09379 0 1466700 -198.0944 -198.0944 2.3072098 0.63183555 2.5786906 3.7111033 -198.0944 0 1466800 -198.09447 -198.09447 1.8063578 4.6706133 1.2935474 -0.54508739 -198.09447 0 1466900 -198.09447 -198.09447 0.027036506 0.018687683 0.063128555 -0.00070671878 -198.09447 0 1467000 -198.09447 -198.09447 0.066442295 -0.051625295 0.12115774 0.12979445 -198.09447 0 1467100 -198.09447 -198.09447 -0.0065911052 -0.026184892 -0.019685296 0.026096872 -198.09447 0 1467200 -198.09447 -198.09447 -0.022982902 -0.035705038 -0.039456349 0.0062126805 -198.09447 0 1467300 -198.09447 -198.09447 -0.027638411 -0.046840466 -0.047503157 0.01142839 -198.09447 0 1467400 -198.09447 -198.09447 -0.0017285603 0.016212417 -0.026525222 0.0051271245 -198.09447 0 1467500 -198.09447 -198.09447 0.0002139444 0.0032355118 0.0024979772 -0.0050916557 -198.09447 0 1467600 -198.09447 -198.09447 -0.00025759349 0.0062817062 -0.0068342349 -0.00022025183 -198.09447 0 1467700 -198.09447 -198.09447 -0.0020144355 0.00052541707 -0.0026616351 -0.0039070884 -198.09447 0 1467800 -198.09447 -198.09447 0.00082735245 -0.00013177044 0.0009364796 0.0016773482 -198.09447 0 1467900 -198.09447 -198.09447 0.00067570408 0.00027418254 0.0012707655 0.00048216414 -198.09447 0 1467994 -198.09447 -198.09447 -0.00040044154 -0.00014549257 -0.00063718476 -0.00041864729 -198.09447 0 Loop time of 22.2022 on 1 procs for 1320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093790579 -198.094470803 -198.094470803 Force two-norm initial, final = 0.3401 2.54402e-06 Force max component initial, final = 0.259421 2.04503e-06 Final line search alpha, max atom move = 1 2.04503e-06 Iterations, force evaluations = 1320 2639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.876 | 19.876 | 19.876 | 0.0 | 89.52 Neigh | 0.46023 | 0.46023 | 0.46023 | 0.0 | 2.07 Comm | 0.42538 | 0.42538 | 0.42538 | 0.0 | 1.92 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.043694 | 0.043694 | 0.043694 | 0.0 | 0.20 Other | | 1.397 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 1467994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467994 -198.04688 -198.04688 14.773949 -74.441022 16.26062 102.50225 -198.04688 0 1468000 -198.04757 -198.04757 0.44857841 0.44577539 4.0230383 -3.1230784 -198.04757 0 1468100 -198.0479 -198.0479 -0.92698708 -0.16632626 -1.1646388 -1.4499962 -198.0479 0 1468200 -198.04792 -198.04792 0.095909252 0.16359014 -0.13108222 0.25521983 -198.04792 0 1468300 -198.04792 -198.04792 -0.063181914 -0.26649893 -0.090080693 0.16703388 -198.04792 0 1468400 -198.04792 -198.04792 -0.060092124 -0.032116964 -0.085108069 -0.063051339 -198.04792 0 1468500 -198.04792 -198.04792 -0.072758062 -0.056798741 -0.11738576 -0.044089687 -198.04792 0 1468600 -198.04792 -198.04792 0.01289994 -0.020935504 0.025539628 0.034095697 -198.04792 0 1468700 -198.04792 -198.04792 0.010768018 0.011493661 0.010265395 0.010544997 -198.04792 0 1468800 -198.04792 -198.04792 0.00070976613 0.00053101916 0.00079465982 0.00080361939 -198.04792 0 1468900 -198.04792 -198.04792 1.4717235e-05 1.3291951e-05 1.298151e-05 1.7878244e-05 -198.04792 0 1469000 -198.04792 -198.04792 -9.9790943e-09 -4.7230878e-08 1.7669528e-08 -3.7593328e-10 -198.04792 0 1469055 -198.04792 -198.04792 8.4345286e-09 6.8825659e-09 1.1593631e-08 6.8273893e-09 -198.04792 0 Loop time of 18.0927 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.046875796 -198.047917951 -198.047917951 Force two-norm initial, final = 0.416337 5.68808e-11 Force max component initial, final = 0.329016 3.72129e-11 Final line search alpha, max atom move = 1 3.72129e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 88.92 Neigh | 0.57269 | 0.57269 | 0.57269 | 0.0 | 3.17 Comm | 0.38152 | 0.38152 | 0.38152 | 0.0 | 2.11 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 0.01 Other | | 1.047 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 1469055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469055 -197.99583 -197.99583 16.876043 -84.31158 20.990428 113.94928 -197.99583 0 1469100 -197.99702 -197.99702 0.077478607 -1.0790974 -0.56521299 1.8767462 -197.99702 0 1469200 -197.99707 -197.99707 -0.34531667 0.45721984 0.20712443 -1.7002943 -197.99707 0 1469300 -197.99708 -197.99708 0.35434624 0.59700672 0.56419845 -0.098166433 -197.99708 0 1469400 -197.99708 -197.99708 -0.013366042 0.09910702 0.036096998 -0.17530215 -197.99708 0 1469500 -197.99708 -197.99708 0.0030140489 0.003604102 0.001109795 0.0043282496 -197.99708 0 1469581 -197.99708 -197.99708 0.00021372222 0.00027528109 -0.00052170024 0.0008875858 -197.99708 0 Loop time of 9.32595 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.995834961 -197.997076029 -197.997076029 Force two-norm initial, final = 0.466833 3.43032e-06 Force max component initial, final = 0.365797 2.84874e-06 Final line search alpha, max atom move = 1 2.84874e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0266 | 8.0266 | 8.0266 | 0.0 | 86.07 Neigh | 0.56022 | 0.56022 | 0.56022 | 0.0 | 6.01 Comm | 0.25187 | 0.25187 | 0.25187 | 0.0 | 2.70 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 0.4857 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469581 -197.94479 -197.94479 23.094636 -72.341525 23.957051 117.66838 -197.94479 0 1469600 -197.94595 -197.94595 15.271569 -3.8361345 4.9020003 44.74884 -197.94595 0 1469700 -197.94611 -197.94611 -3.14096 -3.1455724 -5.7434371 -0.53387051 -197.94611 0 1469800 -197.94612 -197.94612 -1.3432297 0.079642709 -0.2558662 -3.8534657 -197.94612 0 1469900 -197.94612 -197.94612 0.085818383 0.084271351 0.093041273 0.080142526 -197.94612 0 1470000 -197.94612 -197.94612 -0.02339281 -0.01031685 -0.032856174 -0.027005405 -197.94612 0 1470100 -197.94612 -197.94612 -0.00082733677 -0.0065408458 0.0040202245 3.8610944e-05 -197.94612 0 1470200 -197.94612 -197.94612 -0.0008674028 0.00042242953 -0.0018900211 -0.0011346169 -197.94612 0 1470300 -197.94612 -197.94612 1.6565232e-07 -1.5946954e-05 -1.5447336e-05 3.1891246e-05 -197.94612 0 1470400 -197.94612 -197.94612 -1.2683591e-05 -3.2277743e-05 -3.1507364e-05 2.5734333e-05 -197.94612 0 1470500 -197.94612 -197.94612 -8.5019008e-05 -9.7547065e-05 -0.00010208223 -5.5427725e-05 -197.94612 0 1470600 -197.94612 -197.94612 -1.4594617e-05 -8.6316079e-07 1.1836812e-05 -5.4757503e-05 -197.94612 0 1470605 -197.94612 -197.94612 3.0582726e-05 4.6313801e-05 4.4074317e-05 1.3600595e-06 -197.94612 0 Loop time of 17.835 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.944789761 -197.946123762 -197.946123762 Force two-norm initial, final = 0.45739 3.20748e-07 Force max component initial, final = 0.377781 1.4876e-07 Final line search alpha, max atom move = 1 1.4876e-07 Iterations, force evaluations = 1024 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 88.24 Neigh | 0.86143 | 0.86143 | 0.86143 | 0.0 | 4.83 Comm | 0.36365 | 0.36365 | 0.36365 | 0.0 | 2.04 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.034883 | 0.034883 | 0.034883 | 0.0 | 0.20 Other | | 0.8379 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 178 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470605 -197.89764 -197.89764 21.37467 -71.214364 19.921721 115.41665 -197.89764 0 1470700 -197.89876 -197.89876 -0.48859224 0.015847217 0.59703494 -2.0786589 -197.89876 0 1470800 -197.89879 -197.89879 1.0826469 2.6265528 2.5664156 -1.9450276 -197.89879 0 1470900 -197.89879 -197.89879 -0.17534002 -0.18536638 -0.14012254 -0.20053113 -197.89879 0 1471000 -197.89879 -197.89879 0.03271136 0.086758434 0.21115049 -0.19977484 -197.89879 0 1471100 -197.89879 -197.89879 0.00011215613 0.00027457478 0.00021325864 -0.00015136503 -197.89879 0 1471200 -197.89879 -197.89879 1.0888841e-05 0.00012014551 -5.6083981e-05 -3.1395008e-05 -197.89879 0 1471300 -197.89879 -197.89879 1.0218991e-05 -2.3420626e-06 3.0242286e-05 2.7567501e-06 -197.89879 0 1471400 -197.89879 -197.89879 -4.1955602e-08 -3.627952e-08 -4.5375715e-08 -4.421157e-08 -197.89879 0 1471426 -197.89879 -197.89879 -5.5609459e-09 -8.4389744e-09 -1.3046303e-08 4.8024397e-09 -197.89879 0 Loop time of 14.7154 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 = -197.897643471 -197.89879103 -197.89879103 Force two-norm initial, final = 0.446745 8.06789e-11 Force max component initial, final = 0.370624 4.18955e-11 Final line search alpha, max atom move = 1 4.18955e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.259 | 12.259 | 12.259 | 0.0 | 83.31 Neigh | 1.2873 | 1.2873 | 1.2873 | 0.0 | 8.75 Comm | 0.33136 | 0.33136 | 0.33136 | 0.0 | 2.25 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.15 Other | | 0.8158 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 243 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471426 -197.85631 -197.85631 33.960813 -47.273488 19.381293 129.77463 -197.85631 0 1471500 -197.85736 -197.85736 -0.037439176 5.8454577 -0.79353224 -5.164243 -197.85736 0 1471600 -197.8574 -197.8574 -1.0067909 -1.5469659 -0.87136947 -0.6020373 -197.8574 0 1471700 -197.8574 -197.8574 0.02957958 -0.091090341 0.28023928 -0.10041019 -197.8574 0 1471800 -197.8574 -197.8574 -0.0078775388 0.0026752487 0.0082873947 -0.03459526 -197.8574 0 1471900 -197.8574 -197.8574 0.11436752 0.18221664 0.036130386 0.12475553 -197.8574 0 1472000 -197.8574 -197.8574 -0.073253625 -0.1489142 -0.038785855 -0.032060817 -197.8574 0 1472100 -197.8574 -197.8574 0.02716995 0.014392477 0.032883707 0.034233666 -197.8574 0 1472200 -197.8574 -197.8574 -2.0804851e-06 -6.3658025e-06 -8.6881136e-06 8.8124607e-06 -197.8574 0 1472300 -197.8574 -197.8574 -1.9194605e-07 -3.303114e-09 -9.9567143e-08 -4.7296788e-07 -197.8574 0 1472400 -197.8574 -197.8574 -1.1772381e-09 -6.3356102e-10 1.280229e-09 -4.1783822e-09 -197.8574 0 1472500 -197.8574 -197.8574 -1.6569609e-09 -3.57844e-09 -3.7853084e-09 2.3928657e-09 -197.8574 0 1472503 -197.8574 -197.8574 2.4899942e-10 4.1216258e-10 6.7768e-10 -3.4284431e-10 -197.8574 0 Loop time of 18.2573 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856307215 -197.857403363 -197.857403363 Force two-norm initial, final = 0.453345 4.79916e-12 Force max component initial, final = 0.416794 2.17681e-12 Final line search alpha, max atom move = 1 2.17681e-12 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.14 | 16.14 | 16.14 | 0.0 | 88.40 Neigh | 0.6656 | 0.6656 | 0.6656 | 0.0 | 3.65 Comm | 0.3611 | 0.3611 | 0.3611 | 0.0 | 1.98 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.002368 | 0.002368 | 0.002368 | 0.0 | 0.01 Other | | 1.087 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472503 -197.82292 -197.82292 21.585833 -46.411319 14.238714 96.930104 -197.82292 0 1472600 -197.82364 -197.82364 -3.4603382 -3.1715387 -2.4019823 -4.8074935 -197.82364 0 1472700 -197.82368 -197.82368 -3.5243319 -0.75701865 -7.0393694 -2.7766076 -197.82368 0 1472800 -197.82369 -197.82369 0.01812508 -0.070310332 0.03945373 0.085231841 -197.82369 0 1472900 -197.82369 -197.82369 0.23168699 0.28260513 0.31940747 0.093048361 -197.82369 0 1473000 -197.8237 -197.8237 -0.044338869 -0.10855361 -0.086527541 0.062064544 -197.8237 0 1473100 -197.8237 -197.8237 0.085850274 0.1073145 0.078034257 0.07220207 -197.8237 0 1473200 -197.8237 -197.8237 0.00014247134 0.00099619033 0.0018460407 -0.0024148171 -197.8237 0 1473268 -197.8237 -197.8237 0.00010347025 -0.00083717265 0.00097424328 0.00017334011 -197.8237 0 Loop time of 13.9584 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.822924069 -197.823698766 -197.823698766 Force two-norm initial, final = 0.352446 4.22115e-06 Force max component initial, final = 0.31138 3.1302e-06 Final line search alpha, max atom move = 1 3.1302e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.677 | 11.677 | 11.677 | 0.0 | 83.65 Neigh | 1.3349 | 1.3349 | 1.3349 | 0.0 | 9.56 Comm | 0.27084 | 0.27084 | 0.27084 | 0.0 | 1.94 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.01 Other | | 0.6739 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 271 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473268 -197.79991 -197.79991 13.530946 -37.672216 14.824448 63.440605 -197.79991 0 1473300 -197.80023 -197.80023 -0.36465291 0.12071293 0.0090073077 -1.223679 -197.80023 0 1473400 -197.80026 -197.80026 -1.2160265 -0.96540472 -0.31670634 -2.3659684 -197.80026 0 1473500 -197.80027 -197.80027 -0.51565897 -0.83629029 -0.87084917 0.16016256 -197.80027 0 1473600 -197.80027 -197.80027 0.21960059 0.11413523 0.19482579 0.34984077 -197.80027 0 1473700 -197.80027 -197.80027 -0.0094274944 -0.0051658297 0.0039311025 -0.027047756 -197.80027 0 1473800 -197.80027 -197.80027 0.0030546433 -0.0056149504 -0.003892597 0.018671477 -197.80027 0 1473900 -197.80027 -197.80027 -0.0013029268 -0.0043638656 -0.0094480358 0.0099031212 -197.80027 0 1474000 -197.80027 -197.80027 -0.0082350188 -0.0071930365 -0.0083003929 -0.0092116268 -197.80027 0 1474100 -197.80027 -197.80027 -0.00012675228 -0.00011322293 0.00011400169 -0.00038103561 -197.80027 0 1474200 -197.80027 -197.80027 -8.5921718e-06 -1.4726243e-05 -1.3217727e-05 2.1674543e-06 -197.80027 0 1474247 -197.80027 -197.80027 1.5187583e-07 4.7453987e-07 1.0457561e-07 -1.2348799e-07 -197.80027 0 Loop time of 16.7511 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799909694 -197.800269975 -197.800269975 Force two-norm initial, final = 0.244963 1.06818e-08 Force max component initial, final = 0.203848 2.23374e-09 Final line search alpha, max atom move = 1 2.23374e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.796 | 14.796 | 14.796 | 0.0 | 88.33 Neigh | 0.70757 | 0.70757 | 0.70757 | 0.0 | 4.22 Comm | 0.3429 | 0.3429 | 0.3429 | 0.0 | 2.05 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.022738 | 0.022738 | 0.022738 | 0.0 | 0.14 Other | | 0.8818 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474247 -197.78821 -197.78821 13.855816 -10.522903 12.974403 39.115949 -197.78821 0 1474300 -197.78832 -197.78832 0.35370123 0.35995966 0.21540856 0.48573547 -197.78832 0 1474400 -197.78833 -197.78833 0.09406763 0.35112886 0.19970684 -0.26863281 -197.78833 0 1474500 -197.78833 -197.78833 -0.80013173 -0.89625823 -0.72070173 -0.78343524 -197.78833 0 1474600 -197.78833 -197.78833 -0.0040300852 -0.18734649 0.68741926 -0.51216303 -197.78833 0 1474700 -197.78833 -197.78833 -0.00038269418 -0.00032370372 -0.00058163211 -0.00024274669 -197.78833 0 1474800 -197.78833 -197.78833 -8.872052e-08 8.8045923e-07 -2.6337559e-07 -8.8324521e-07 -197.78833 0 1474900 -197.78833 -197.78833 6.964223e-10 2.9540561e-08 4.0878725e-08 -6.8330019e-08 -197.78833 0 1475000 -197.78833 -197.78833 2.5802517e-09 2.6074419e-09 -4.5576049e-10 5.5890736e-09 -197.78833 0 1475100 -197.78833 -197.78833 -3.3710489e-11 8.1770835e-10 2.6608527e-11 -9.4544835e-10 -197.78833 0 1475151 -197.78833 -197.78833 1.0294699e-09 -2.8178994e-09 6.7168714e-09 -8.1056215e-10 -197.78833 0 Loop time of 14.9476 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.788205687 -197.788328009 -197.788328009 Force two-norm initial, final = 0.138754 2.37027e-11 Force max component initial, final = 0.125705 2.15867e-11 Final line search alpha, max atom move = 1 2.15867e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 91.13 Neigh | 0.18215 | 0.18215 | 0.18215 | 0.0 | 1.22 Comm | 0.22797 | 0.22797 | 0.22797 | 0.0 | 1.53 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.01 Other | | 0.9141 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1475151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475151 -197.78684 -197.78684 0.14353961 -6.0714461 0.45155306 6.0505119 -197.78684 0 1475200 -197.78685 -197.78685 0.33664727 0.29173371 -0.28207845 1.0002866 -197.78685 0 1475300 -197.78685 -197.78685 0.009021803 0.051136628 0.13565086 -0.15972208 -197.78685 0 1475400 -197.78685 -197.78685 0.0019562863 0.010399856 0.0064069994 -0.010937997 -197.78685 0 1475500 -197.78685 -197.78685 -0.017755258 -0.033697903 0.062151372 -0.081719244 -197.78685 0 1475600 -197.78685 -197.78685 -2.4680073e-05 -9.6706262e-05 -0.00026296773 0.00028563378 -197.78685 0 1475700 -197.78685 -197.78685 -2.8580039e-07 1.3733458e-05 1.1569173e-06 -1.5747777e-05 -197.78685 0 1475800 -197.78685 -197.78685 -1.5426726e-07 -5.2482862e-06 6.0337933e-06 -1.2483089e-06 -197.78685 0 1475803 -197.78685 -197.78685 1.9853629e-07 -1.0426763e-05 3.0039881e-06 8.0183834e-06 -197.78685 0 Loop time of 10.7369 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.786841178 -197.786848946 -197.786848946 Force two-norm initial, final = 0.0283427 4.37591e-08 Force max component initial, final = 0.0195133 3.35118e-08 Final line search alpha, max atom move = 1 3.35118e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 93.26 Neigh | 0.025662 | 0.025662 | 0.025662 | 0.0 | 0.24 Comm | 0.17695 | 0.17695 | 0.17695 | 0.0 | 1.65 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.20 Other | | 0.4991 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1475803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475803 -197.79562 -197.79562 1.7388552 7.9716671 -3.8143343 1.0592328 -197.79562 0 1475900 -197.79564 -197.79564 0.79759458 0.60917504 0.61109886 1.1725098 -197.79564 0 1476000 -197.79565 -197.79565 0.056802584 0.13599888 0.092134641 -0.05772577 -197.79565 0 1476100 -197.79565 -197.79565 -0.051634408 -0.10725394 -0.052699983 0.0050507006 -197.79565 0 1476200 -197.79565 -197.79565 0.00045595198 -0.013924718 0.015987104 -0.00069452983 -197.79565 0 1476215 -197.79565 -197.79565 -0.00021363416 0.00033353713 0.0028099089 -0.0037843485 -197.79565 0 Loop time of 6.75647 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.795621447 -197.795645606 -197.795645606 Force two-norm initial, final = 0.0312164 1.54842e-05 Force max component initial, final = 0.0256206 1.21627e-05 Final line search alpha, max atom move = 1 1.21627e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3459 | 6.3459 | 6.3459 | 0.0 | 93.92 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 0.37 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 2.13 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.01 Other | | 0.2404 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1476215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476215 -197.81488 -197.81488 -3.0311408 35.167605 -7.6190909 -36.641937 -197.81488 0 1476300 -197.81503 -197.81503 -0.8953325 -0.91048594 -1.1848845 -0.59062706 -197.81503 0 1476400 -197.81504 -197.81504 8.5528248e-05 -0.015740428 0.061422726 -0.045425713 -197.81504 0 1476500 -197.81504 -197.81504 -0.026701588 -0.0047555236 -0.049199111 -0.026150128 -197.81504 0 1476600 -197.81504 -197.81504 8.2352918e-05 -0.006082249 0.0058799358 0.00044937202 -197.81504 0 1476700 -197.81504 -197.81504 -7.4251763e-08 3.583756e-06 -5.1008214e-06 1.2943101e-06 -197.81504 0 1476800 -197.81504 -197.81504 -1.9599265e-09 -1.8749042e-09 -1.3607825e-10 -3.8687972e-09 -197.81504 0 1476900 -197.81504 -197.81504 -2.4513699e-09 -8.0615304e-09 -5.5390419e-10 1.261325e-09 -197.81504 0 1477000 -197.81504 -197.81504 1.3135809e-09 2.2398887e-09 2.0783791e-09 -3.7752521e-10 -197.81504 0 Loop time of 13.1491 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.814879636 -197.815039422 -197.815039422 Force two-norm initial, final = 0.167545 1.03998e-11 Force max component initial, final = 0.117766 7.19776e-12 Final line search alpha, max atom move = 1 7.19776e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.995 | 11.995 | 11.995 | 0.0 | 91.22 Neigh | 0.2047 | 0.2047 | 0.2047 | 0.0 | 1.56 Comm | 0.25615 | 0.25615 | 0.25615 | 0.0 | 1.95 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.01 Other | | 0.6916 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 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 : 1477000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477000 -197.84368 -197.84368 -4.1852756 43.784017 -10.359695 -45.980149 -197.84368 0 1477100 -197.844 -197.844 -2.2654512 -0.56839912 -2.8899662 -3.3379883 -197.844 0 1477200 -197.84401 -197.84401 -0.25633844 -0.59211881 -1.4700157 1.2931192 -197.84401 0 1477300 -197.84401 -197.84401 -0.67334281 -0.35317057 -0.59826681 -1.0685911 -197.84401 0 1477400 -197.84401 -197.84401 -0.15091337 0.27788935 -0.33235118 -0.39827826 -197.84401 0 1477500 -197.84401 -197.84401 -0.037758492 -0.11955413 -0.033698442 0.0399771 -197.84401 0 1477600 -197.84401 -197.84401 0.1504332 0.17409057 0.22751485 0.049694185 -197.84401 0 1477700 -197.84401 -197.84401 -0.1347691 -0.11246912 -0.26547269 -0.026365496 -197.84401 0 1477800 -197.84401 -197.84401 0.0029364477 0.010113445 -0.010914492 0.0096103902 -197.84401 0 1477819 -197.84401 -197.84401 -0.00058401167 0.0021928085 -0.0028489061 -0.0010959374 -197.84401 0 Loop time of 14.5979 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.843679449 -197.844014235 -197.844014235 Force two-norm initial, final = 0.211147 1.38562e-05 Force max component initial, final = 0.147772 9.15616e-06 Final line search alpha, max atom move = 1 9.15616e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.362 | 12.362 | 12.362 | 0.0 | 84.68 Neigh | 1.2646 | 1.2646 | 1.2646 | 0.0 | 8.66 Comm | 0.30091 | 0.30091 | 0.30091 | 0.0 | 2.06 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.01 Other | | 0.6685 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 242 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477819 -197.88032 -197.88032 -28.503171 43.236497 -28.700807 -100.0452 -197.88032 0 1477900 -197.88109 -197.88109 -2.853407 -0.75798737 -1.6482105 -6.1540231 -197.88109 0 1478000 -197.88112 -197.88112 -0.0091045808 1.4047083 0.14111972 -1.5731418 -197.88112 0 1478100 -197.88112 -197.88112 -0.11659208 -0.1636293 0.047314243 -0.23346118 -197.88112 0 1478200 -197.88112 -197.88112 -0.0053842533 0.012278353 8.6135337e-05 -0.028517248 -197.88112 0 1478300 -197.88112 -197.88112 -0.0046692581 -0.0068451525 -0.0091019444 0.0019393227 -197.88112 0 1478352 -197.88112 -197.88112 -0.00074989817 -0.001493973 -0.001142679 0.00038695742 -197.88112 0 Loop time of 9.46051 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.880323704 -197.88112181 -197.88112181 Force two-norm initial, final = 0.367036 8.61315e-06 Force max component initial, final = 0.321513 4.79935e-06 Final line search alpha, max atom move = 1 4.79935e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.827 | 7.827 | 7.827 | 0.0 | 82.73 Neigh | 0.64526 | 0.64526 | 0.64526 | 0.0 | 6.82 Comm | 0.32667 | 0.32667 | 0.32667 | 0.0 | 3.45 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.23 Other | | 0.6398 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 146 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478352 -197.92393 -197.92393 -40.310141 47.999348 -31.794464 -137.13531 -197.92393 0 1478400 -197.92508 -197.92508 0.050603853 1.7038741 1.3291026 -2.8811651 -197.92508 0 1478500 -197.92517 -197.92517 -0.71757529 0.45051995 0.5924107 -3.1956565 -197.92517 0 1478600 -197.92519 -197.92519 0.53688672 0.46864605 0.23952283 0.90249129 -197.92519 0 1478700 -197.9252 -197.9252 0.57419052 0.78917049 0.38812008 0.54528099 -197.9252 0 1478800 -197.9252 -197.9252 0.041830563 0.052417257 0.038928755 0.034145678 -197.9252 0 1478900 -197.9252 -197.9252 -0.00011465769 0.0056037526 -0.0037296814 -0.0022180443 -197.9252 0 1479000 -197.9252 -197.9252 5.1983955e-05 -7.1716172e-05 0.00029532281 -6.7654774e-05 -197.9252 0 1479028 -197.9252 -197.9252 0.00011972147 0.00026599423 1.1826104e-05 8.1344061e-05 -197.9252 0 Loop time of 12.5272 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.92393286 -197.925197366 -197.925197366 Force two-norm initial, final = 0.483173 9.7951e-07 Force max component initial, final = 0.440622 8.54235e-07 Final line search alpha, max atom move = 1 8.54235e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 81.97 Neigh | 1.4236 | 1.4236 | 1.4236 | 0.0 | 11.36 Comm | 0.28291 | 0.28291 | 0.28291 | 0.0 | 2.26 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.55 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 282 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479028 -197.97252 -197.97252 -24.061713 61.934319 -20.47642 -113.64304 -197.97252 0 1479100 -197.97364 -197.97364 3.6697579 5.8786429 6.7545968 -1.6239661 -197.97364 0 1479200 -197.97372 -197.97372 -5.9667411 -4.9388979 -4.6933325 -8.267993 -197.97372 0 1479300 -197.97375 -197.97375 -0.36570334 -0.6526416 -0.67961762 0.23514921 -197.97375 0 1479400 -197.97375 -197.97375 -0.020041803 -0.067625718 -0.001171156 0.0086714647 -197.97375 0 1479500 -197.97375 -197.97375 -0.29302489 0.024915006 -0.90985586 0.0058661976 -197.97375 0 1479600 -197.97376 -197.97376 0.058129674 0.052407867 0.12821207 -0.0062309123 -197.97376 0 1479700 -197.97376 -197.97376 -0.032003902 0.18927205 0.15690542 -0.44218918 -197.97376 0 1479800 -197.97376 -197.97376 0.023292296 0.029539515 0.028274813 0.012062559 -197.97376 0 1479827 -197.97376 -197.97376 -0.0021912118 -0.0010065726 -0.0021020818 -0.0034649808 -197.97376 0 Loop time of 14.9585 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.972517121 -197.973757351 -197.973757351 Force two-norm initial, final = 0.427525 1.48959e-05 Force max component initial, final = 0.36504 1.11316e-05 Final line search alpha, max atom move = 1 1.11316e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.115 | 12.115 | 12.115 | 0.0 | 80.99 Neigh | 1.7302 | 1.7302 | 1.7302 | 0.0 | 11.57 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 1.72 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 0.8538 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 364 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479827 -198.02299 -198.02299 -24.858994 64.281774 -21.688492 -117.17027 -198.02299 0 1479900 -198.0242 -198.0242 8.7948321 8.1226971 6.7704137 11.491386 -198.0242 0 1480000 -198.02432 -198.02432 -0.16869453 -1.9043297 -1.6736704 3.0719165 -198.02432 0 1480100 -198.02433 -198.02433 -0.028851882 0.87052138 -0.16063057 -0.79644646 -198.02433 0 1480200 -198.02433 -198.02433 -0.14043248 -0.14303088 -0.33645334 0.058186776 -198.02433 0 1480300 -198.02433 -198.02433 -0.0065302897 -0.016601553 -0.011176524 0.008187208 -198.02433 0 1480400 -198.02433 -198.02433 -0.0069002331 -0.0038807541 -0.0038520386 -0.012967907 -198.02433 0 1480500 -198.02433 -198.02433 0.0014797333 0.0016547159 0.0021113397 0.00067314439 -198.02433 0 1480568 -198.02433 -198.02433 -1.0639264e-06 -3.7610334e-06 8.8162907e-07 -3.1237485e-07 -198.02433 0 Loop time of 13.3505 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.022986875 -198.024326684 -198.024326684 Force two-norm initial, final = 0.441645 2.73049e-07 Force max component initial, final = 0.376283 6.43672e-08 Final line search alpha, max atom move = 0.5 3.21836e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 84.28 Neigh | 1.0879 | 1.0879 | 1.0879 | 0.0 | 8.15 Comm | 0.29328 | 0.29328 | 0.29328 | 0.0 | 2.20 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.7152 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23241 ave 23241 max 23241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23241 Ave neighs/atom = 200.353 Neighbor list builds = 220 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480568 -198.07147 -198.07147 -20.634079 68.887508 -19.925365 -110.86438 -198.07147 0 1480600 -198.07247 -198.07247 -29.42378 -29.465228 -30.863953 -27.94216 -198.07247 0 1480700 -198.07265 -198.07265 0.02154252 -1.4970195 0.55360049 1.0080466 -198.07265 0 1480800 -198.07269 -198.07269 -2.0066648 -1.8756645 -5.6501231 1.5057934 -198.07269 0 1480900 -198.07271 -198.07271 0.11235994 0.1849199 1.0965201 -0.94436014 -198.07271 0 1481000 -198.07271 -198.07271 0.32118622 0.58036089 0.15642055 0.22677721 -198.07271 0 1481100 -198.07271 -198.07271 -0.10207245 0.029190818 -0.22737109 -0.10803709 -198.07271 0 1481200 -198.07271 -198.07271 0.19152272 0.30456197 0.094290419 0.17571578 -198.07271 0 1481300 -198.07271 -198.07271 0.023237963 0.018103401 0.030159102 0.021451386 -198.07271 0 1481400 -198.07271 -198.07271 -5.0954855e-05 -5.8049134e-05 -0.0002802609 0.00018544547 -198.07271 0 1481422 -198.07271 -198.07271 4.9794586e-05 0.00029697382 -0.00030435995 0.00015676989 -198.07271 0 Loop time of 15.6464 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 = -198.071465936 -198.072708895 -198.072708895 Force two-norm initial, final = 0.430319 1.46069e-06 Force max component initial, final = 0.35595 9.77152e-07 Final line search alpha, max atom move = 1 9.77152e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 82.04 Neigh | 1.5502 | 1.5502 | 1.5502 | 0.0 | 9.91 Comm | 0.28882 | 0.28882 | 0.28882 | 0.0 | 1.85 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 0.9694 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 302 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481422 -198.11437 -198.11437 -15.130652 68.937653 -18.385257 -95.944354 -198.11437 0 1481500 -198.11524 -198.11524 -2.5454272 -4.0245353 -4.6006043 0.98885808 -198.11524 0 1481600 -198.11527 -198.11527 -0.45293361 -0.93272716 -0.93027527 0.50420159 -198.11527 0 1481700 -198.11527 -198.11527 -0.56318384 -0.498157 -0.56103285 -0.63036167 -198.11527 0 1481800 -198.11527 -198.11527 -0.0088607341 0.12997951 0.054576246 -0.21113796 -198.11527 0 1481900 -198.11527 -198.11527 0.13100323 0.1982736 0.12483795 0.069898149 -198.11527 0 1482000 -198.11527 -198.11527 -0.059327083 -0.081736453 -0.054344984 -0.041899813 -198.11527 0 1482100 -198.11527 -198.11527 0.067597951 0.078389467 0.03415382 0.090250567 -198.11527 0 1482200 -198.11527 -198.11527 0.0020726365 -0.024054829 0.020301321 0.0099714172 -198.11527 0 1482300 -198.11527 -198.11527 -0.0025888983 0.017095719 -0.033514322 0.0086519072 -198.11527 0 1482400 -198.11527 -198.11527 -0.024156141 -0.0054246709 -0.039115272 -0.02792848 -198.11527 0 1482500 -198.11527 -198.11527 0.017465692 0.0035089686 0.025587416 0.023300691 -198.11527 0 1482600 -198.11527 -198.11527 2.656598e-05 -7.7481615e-05 -0.00018271892 0.00033989848 -198.11527 0 1482636 -198.11527 -198.11527 1.8445004e-05 1.507478e-05 2.3133686e-05 1.7126546e-05 -198.11527 0 Loop time of 20.7788 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.114365123 -198.115274741 -198.115274741 Force two-norm initial, final = 0.389197 1.33481e-07 Force max component initial, final = 0.307979 7.42608e-08 Final line search alpha, max atom move = 1 7.42608e-08 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 88.37 Neigh | 0.72433 | 0.72433 | 0.72433 | 0.0 | 3.49 Comm | 0.45192 | 0.45192 | 0.45192 | 0.0 | 2.17 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.022955 | 0.022955 | 0.022955 | 0.0 | 0.11 Other | | 1.216 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 168 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482636 -198.14738 -198.14738 -23.043036 45.142445 -19.094706 -95.176847 -198.14738 0 1482700 -198.14803 -198.14803 0.61927815 0.1096063 3.0186003 -1.2703721 -198.14803 0 1482800 -198.14805 -198.14805 0.039529359 -0.30732622 -0.21833743 0.64425172 -198.14805 0 1482900 -198.14806 -198.14806 -0.25585177 -0.094711548 -0.27306627 -0.3997775 -198.14806 0 1483000 -198.14806 -198.14806 -0.0045631957 -0.040817852 -0.01621636 0.043344625 -198.14806 0 1483100 -198.14806 -198.14806 -0.048604818 -0.032271274 0.037531913 -0.15107509 -198.14806 0 1483200 -198.14806 -198.14806 -0.0012000825 -0.0005474582 -0.0015339222 -0.0015188671 -198.14806 0 1483251 -198.14806 -198.14806 0.0005377302 0.00037768106 0.00083153573 0.00040397381 -198.14806 0 Loop time of 10.4381 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 = -198.147379865 -198.148056701 -198.148056701 Force two-norm initial, final = 0.347467 3.2218e-06 Force max component initial, final = 0.305483 2.66882e-06 Final line search alpha, max atom move = 1 2.66882e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3654 | 9.3654 | 9.3654 | 0.0 | 89.72 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 3.01 Comm | 0.2562 | 0.2562 | 0.2562 | 0.0 | 2.45 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.01 Other | | 0.5011 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 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 : 1483251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483251 -198.16665 -198.16665 -17.041853 28.315056 -14.987146 -64.453467 -198.16665 0 1483300 -198.16692 -198.16692 3.4034866 4.7534487 -4.9012984 10.358309 -198.16692 0 1483400 -198.16695 -198.16695 0.50138592 0.55372965 0.64775193 0.30267618 -198.16695 0 1483500 -198.16695 -198.16695 0.12298374 0.16047203 0.37079798 -0.16231879 -198.16695 0 1483600 -198.16695 -198.16695 -0.062720328 -0.26153582 0.32448707 -0.25111224 -198.16695 0 1483700 -198.16695 -198.16695 0.061325719 0.066912426 0.065925211 0.051139518 -198.16695 0 1483800 -198.16695 -198.16695 0.0018419644 0.0028416313 0.00090609704 0.0017781649 -198.16695 0 1483836 -198.16695 -198.16695 0.0012580701 0.0012928146 0.00082407626 0.0016573195 -198.16695 0 Loop time of 10.0572 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166649303 -198.166953335 -198.166953335 Force two-norm initial, final = 0.233177 7.36091e-06 Force max component initial, final = 0.206842 5.31904e-06 Final line search alpha, max atom move = 1 5.31904e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8388 | 8.8388 | 8.8388 | 0.0 | 87.89 Neigh | 0.49663 | 0.49663 | 0.49663 | 0.0 | 4.94 Comm | 0.27291 | 0.27291 | 0.27291 | 0.0 | 2.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.4475 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 95 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 : 1483836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483836 -198.1696 -198.1696 -1.0588485 12.235014 -7.892328 -7.5192314 -198.1696 0 1483900 -198.16962 -198.16962 0.61293976 0.81941174 1.6641074 -0.64469988 -198.16962 0 1484000 -198.16962 -198.16962 -0.11034864 -0.083709279 0.043830147 -0.29116679 -198.16962 0 1484100 -198.16962 -198.16962 -0.23488161 -0.14418904 0.04697336 -0.60742915 -198.16962 0 1484200 -198.16962 -198.16962 0.021039096 0.060479655 0.083251118 -0.080613485 -198.16962 0 1484300 -198.16962 -198.16962 0.00011016779 0.00024628357 -7.492363e-05 0.00015914343 -198.16962 0 1484400 -198.16962 -198.16962 5.8682011e-05 5.3580547e-05 6.9205443e-05 5.3260042e-05 -198.16962 0 1484434 -198.16962 -198.16962 -1.7006389e-06 -3.8593255e-06 -1.2801862e-07 -1.1145726e-06 -198.16962 0 Loop time of 9.85217 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169603879 -198.169621447 -198.169621447 Force two-norm initial, final = 0.0532832 3.16483e-08 Force max component initial, final = 0.0392599 1.23831e-08 Final line search alpha, max atom move = 1 1.23831e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9016 | 8.9016 | 8.9016 | 0.0 | 90.35 Neigh | 0.094155 | 0.094155 | 0.094155 | 0.0 | 0.96 Comm | 0.19014 | 0.19014 | 0.19014 | 0.0 | 1.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.6648 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1484434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484434 -198.15542 -198.15542 12.235648 -1.3780797 1.0837114 37.001312 -198.15542 0 1484500 -198.15555 -198.15555 -3.5554736 -4.5234792 -2.6509595 -3.491982 -198.15555 0 1484600 -198.15555 -198.15555 0.53983046 0.83436412 0.39914641 0.38598083 -198.15555 0 1484700 -198.15555 -198.15555 -0.17644262 0.1572826 -0.57866866 -0.10794179 -198.15555 0 1484800 -198.15555 -198.15555 -0.013264251 -0.0034647004 -0.0098865213 -0.026441532 -198.15555 0 1484900 -198.15555 -198.15555 -0.010867556 0.002174854 -0.024397248 -0.010380274 -198.15555 0 1485000 -198.15555 -198.15555 -0.00024227226 -0.00024276661 -8.3154622e-05 -0.00040089556 -198.15555 0 1485100 -198.15555 -198.15555 -4.2807492e-05 -0.00011883638 8.1556869e-05 -9.1142971e-05 -198.15555 0 1485200 -198.15555 -198.15555 7.414819e-06 1.6700563e-05 1.6857351e-05 -1.1313457e-05 -198.15555 0 1485300 -198.15555 -198.15555 4.7860971e-08 7.8490311e-08 4.4250987e-08 2.0841615e-08 -198.15555 0 1485315 -198.15555 -198.15555 -4.2980792e-09 -1.1322356e-09 -7.3966163e-09 -4.3653857e-09 -198.15555 0 Loop time of 14.7338 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155418406 -198.155553688 -198.155553688 Force two-norm initial, final = 0.121313 2.95238e-11 Force max component initial, final = 0.11873 2.37359e-11 Final line search alpha, max atom move = 1 2.37359e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 90.21 Neigh | 0.28946 | 0.28946 | 0.28946 | 0.0 | 1.96 Comm | 0.24456 | 0.24456 | 0.24456 | 0.0 | 1.66 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.15 Other | | 0.8857 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 55 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 : 1485315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485315 -198.12555 -198.12555 19.055059 -22.403065 6.4194958 73.148746 -198.12555 0 1485400 -198.12602 -198.12602 -2.1299655 -3.6502696 -3.9535062 1.2138791 -198.12602 0 1485500 -198.12603 -198.12603 -0.035543153 -0.24823956 -0.193999 0.33560909 -198.12603 0 1485600 -198.12603 -198.12603 -0.13620365 -0.085627165 -0.13297316 -0.19001064 -198.12603 0 1485700 -198.12603 -198.12603 -3.1450608e-05 -0.0005140994 -0.00059434324 0.0010140908 -198.12603 0 1485800 -198.12603 -198.12603 -4.0142433e-08 -7.5748407e-08 -1.4024806e-07 9.5569169e-08 -198.12603 0 1485900 -198.12603 -198.12603 1.0846578e-08 1.3282694e-08 1.0892962e-08 8.3640772e-09 -198.12603 0 1485951 -198.12603 -198.12603 -3.569572e-09 -1.8183931e-08 1.3741805e-10 7.3377969e-09 -198.12603 0 Loop time of 11.0818 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125546745 -198.126027177 -198.126027177 Force two-norm initial, final = 0.250917 6.31705e-11 Force max component initial, final = 0.234737 5.83677e-11 Final line search alpha, max atom move = 1 5.83677e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5917 | 9.5917 | 9.5917 | 0.0 | 86.55 Neigh | 0.53138 | 0.53138 | 0.53138 | 0.0 | 4.80 Comm | 0.32573 | 0.32573 | 0.32573 | 0.0 | 2.94 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.01 Other | | 0.6316 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 114 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 : 1485951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485951 -198.0826 -198.0826 18.999493 -48.42533 7.7383392 97.685471 -198.0826 0 1486000 -198.08343 -198.08343 -3.1906339 -3.7622666 -3.8074808 -2.0021544 -198.08343 0 1486100 -198.08349 -198.08349 -3.0110389 -2.4105296 -2.7648282 -3.8577589 -198.08349 0 1486200 -198.0835 -198.0835 -0.51327882 -0.62089015 -0.60708105 -0.31186528 -198.0835 0 1486300 -198.08351 -198.08351 0.042699217 0.075733194 0.02794487 0.024419587 -198.08351 0 1486400 -198.08351 -198.08351 0.014792395 0.01179795 -0.014192238 0.046771473 -198.08351 0 1486500 -198.08351 -198.08351 0.010495226 -0.04745902 0.014508897 0.0644358 -198.08351 0 1486600 -198.08351 -198.08351 0.0025389473 0.01115373 -0.0096224412 0.0060855533 -198.08351 0 1486700 -198.08351 -198.08351 0.0035898321 0.0054017355 0.00073483355 0.0046329271 -198.08351 0 1486779 -198.08351 -198.08351 2.5713937e-05 0.00025577404 -1.247166e-05 -0.00016616057 -198.08351 0 Loop time of 15.174 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082602645 -198.083505572 -198.083505572 Force two-norm initial, final = 0.357117 9.92712e-07 Force max component initial, final = 0.313514 8.2118e-07 Final line search alpha, max atom move = 1 8.2118e-07 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.353 | 12.353 | 12.353 | 0.0 | 81.41 Neigh | 1.4162 | 1.4162 | 1.4162 | 0.0 | 9.33 Comm | 0.37657 | 0.37657 | 0.37657 | 0.0 | 2.48 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.01804 | 0.01804 | 0.01804 | 0.0 | 0.12 Other | | 1.01 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 300 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486779 -198.03024 -198.03024 23.599064 -61.332306 11.578449 120.55105 -198.03024 0 1486800 -198.03135 -198.03135 -1.3866989 2.8000492 -11.29575 4.3356045 -198.03135 0 1486900 -198.03156 -198.03156 -1.5899222 -1.9490469 -1.5786514 -1.2420683 -198.03156 0 1487000 -198.03157 -198.03157 -0.11411857 -0.28588423 -0.33938496 0.28291346 -198.03157 0 1487100 -198.03157 -198.03157 0.010916127 0.020615468 0.022571887 -0.010438974 -198.03157 0 1487200 -198.03157 -198.03157 0.001222003 0.011946557 -0.00059015981 -0.0076903878 -198.03157 0 1487300 -198.03157 -198.03157 9.8722382e-05 0.00011530993 0.00017577823 5.0789929e-06 -198.03157 0 1487400 -198.03157 -198.03157 2.4796153e-05 -1.4122843e-05 4.6306366e-05 4.2204935e-05 -198.03157 0 1487500 -198.03157 -198.03157 1.995615e-07 4.1013994e-07 3.6498463e-07 -1.7644008e-07 -198.03157 0 1487576 -198.03157 -198.03157 -6.84674e-10 4.8027263e-10 -1.6799394e-09 -8.543552e-10 -198.03157 0 Loop time of 13.6489 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.030242597 -198.031567617 -198.031567617 Force two-norm initial, final = 0.443279 8.9757e-12 Force max component initial, final = 0.386948 5.3926e-12 Final line search alpha, max atom move = 1 5.3926e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 89.68 Neigh | 0.45633 | 0.45633 | 0.45633 | 0.0 | 3.34 Comm | 0.26393 | 0.26393 | 0.26393 | 0.0 | 1.93 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.01 Other | | 0.6858 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1487576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487576 -197.97338 -197.97338 22.884614 -80.299428 16.173453 132.77982 -197.97338 0 1487600 -197.97475 -197.97475 -1.4273248 11.208945 -2.2476281 -13.243291 -197.97475 0 1487700 -197.97493 -197.97493 1.9967751 0.48795866 4.1688082 1.3335583 -197.97493 0 1487800 -197.97494 -197.97494 0.05276428 -0.14297744 0.11311073 0.18815956 -197.97494 0 1487900 -197.97495 -197.97495 0.12217286 0.022679651 0.29684339 0.046995521 -197.97495 0 1488000 -197.97495 -197.97495 -0.15941253 -0.34318778 -0.10091154 -0.034138274 -197.97495 0 1488100 -197.97495 -197.97495 0.0094229323 0.0049461549 0.020989584 0.0023330579 -197.97495 0 1488200 -197.97495 -197.97495 0.0012319043 0.002170527 -0.0059532095 0.0074783955 -197.97495 0 1488300 -197.97495 -197.97495 -0.011239585 -0.019180341 -0.023116311 0.0085778986 -197.97495 0 1488400 -197.97495 -197.97495 1.714492e-05 2.6712498e-05 -2.0402722e-05 4.5124983e-05 -197.97495 0 1488500 -197.97495 -197.97495 1.2066917e-05 1.1319243e-05 1.1150981e-05 1.3730527e-05 -197.97495 0 1488600 -197.97495 -197.97495 9.0161841e-09 2.4090869e-07 -2.0345103e-07 -1.0409106e-08 -197.97495 0 1488686 -197.97495 -197.97495 2.284525e-09 1.190293e-09 -4.1958198e-10 6.0828639e-09 -197.97495 0 Loop time of 18.8318 on 1 procs for 1110 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.973377821 -197.97494666 -197.97494666 Force two-norm initial, final = 0.508656 3.75039e-11 Force max component initial, final = 0.426267 1.9524e-11 Final line search alpha, max atom move = 1 1.9524e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 89.71 Neigh | 0.50537 | 0.50537 | 0.50537 | 0.0 | 2.68 Comm | 0.43968 | 0.43968 | 0.43968 | 0.0 | 2.33 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.022652 | 0.022652 | 0.022652 | 0.0 | 0.12 Other | | 0.97 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 128 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 : 1488686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488686 -198.0076 -198.0076 -5.6147299 4.3603611 47.95741 -69.161961 -198.0076 0 1488700 -198.00797 -198.00797 11.390799 -2.7936021 13.91583 23.050168 -198.00797 0 1488800 -198.00809 -198.00809 1.5587068 2.2409496 2.6828089 -0.24763812 -198.00809 0 1488900 -198.00811 -198.00811 0.06026398 0.15389822 0.066093768 -0.039200053 -198.00811 0 1489000 -198.00811 -198.00811 -0.017056158 -0.25207987 -0.037020811 0.23793221 -198.00811 0 1489100 -198.00811 -198.00811 0.0060300114 0.11443477 -0.2597153 0.16337057 -198.00811 0 1489200 -198.00811 -198.00811 0.0030774227 0.0042453746 -0.0064509396 0.011437833 -198.00811 0 1489300 -198.00811 -198.00811 3.1065551e-05 -6.5266805e-05 0.00040268132 -0.00024421786 -198.00811 0 1489400 -198.00811 -198.00811 2.3361634e-07 -9.2477895e-06 4.2551948e-06 5.6934437e-06 -198.00811 0 1489468 -198.00811 -198.00811 -2.3965748e-06 -2.5109715e-06 -2.6483742e-06 -2.0303787e-06 -198.00811 0 Loop time of 13.6642 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.007595423 -198.008107598 -198.008107598 Force two-norm initial, final = 0.274953 1.38399e-08 Force max component initial, final = 0.222068 8.50147e-09 Final line search alpha, max atom move = 1 8.50147e-09 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 86.11 Neigh | 0.72989 | 0.72989 | 0.72989 | 0.0 | 5.34 Comm | 0.29064 | 0.29064 | 0.29064 | 0.0 | 2.13 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.16 Other | | 0.8547 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 152 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489468 -197.95383 -197.95383 20.934837 -78.334746 20.124805 121.01445 -197.95383 0 1489500 -197.95508 -197.95508 3.2644157 1.2961635 2.2124051 6.2846786 -197.95508 0 1489600 -197.95519 -197.95519 -1.1148571 2.3268265 -3.6015658 -2.069832 -197.95519 0 1489700 -197.95519 -197.95519 0.08809287 0.083139489 0.09674557 0.084393549 -197.95519 0 1489800 -197.95519 -197.95519 0.22346316 0.14161127 0.44606616 0.082712053 -197.95519 0 1489900 -197.95519 -197.95519 0.0060024565 -0.0035293544 0.0092952261 0.012241498 -197.95519 0 1490000 -197.95519 -197.95519 -4.463155e-05 -1.0315983e-05 -0.00010985639 -1.3722276e-05 -197.95519 0 1490100 -197.95519 -197.95519 -1.8620733e-05 6.1329735e-05 -6.3835272e-05 -5.3356662e-05 -197.95519 0 1490200 -197.95519 -197.95519 -1.4814265e-09 -2.7245263e-08 1.9987807e-08 2.8131769e-09 -197.95519 0 1490289 -197.95519 -197.95519 5.7441176e-08 4.9693161e-08 7.5029429e-08 4.7600938e-08 -197.95519 0 Loop time of 14.1039 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 = -197.953833453 -197.955189209 -197.955189209 Force two-norm initial, final = 0.474773 3.27968e-10 Force max component initial, final = 0.388524 2.40889e-10 Final line search alpha, max atom move = 1 2.40889e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 88.31 Neigh | 0.63813 | 0.63813 | 0.63813 | 0.0 | 4.52 Comm | 0.18579 | 0.18579 | 0.18579 | 0.0 | 1.32 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.13 Other | | 0.8061 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 136 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490289 -197.90334 -197.90334 25.880195 -66.684071 20.434013 123.89064 -197.90334 0 1490300 -197.90435 -197.90435 -5.7875489 -5.7441086 -2.591974 -9.0265642 -197.90435 0 1490400 -197.90463 -197.90463 -2.4415749 0.77019814 -0.43141089 -7.6635119 -197.90463 0 1490500 -197.90465 -197.90465 0.99279531 1.2085841 1.0597533 0.7100486 -197.90465 0 1490600 -197.90466 -197.90466 0.050269417 -0.035746315 -0.029109572 0.21566414 -197.90466 0 1490700 -197.90466 -197.90466 0.054006241 0.048481878 0.040261258 0.073275586 -197.90466 0 1490800 -197.90466 -197.90466 0.002547411 -0.018382354 0.033574714 -0.0075501273 -197.90466 0 1490900 -197.90466 -197.90466 8.141988e-05 0.00058456354 -0.00015769995 -0.00018260395 -197.90466 0 1491000 -197.90466 -197.90466 2.4227831e-05 2.4427385e-05 2.4300528e-05 2.395558e-05 -197.90466 0 1491100 -197.90466 -197.90466 -2.7760061e-08 -2.5643271e-08 -1.6376515e-08 -4.1260398e-08 -197.90466 0 1491159 -197.90466 -197.90466 -6.2977037e-09 -1.2006141e-08 -2.5806372e-09 -4.306333e-09 -197.90466 0 Loop time of 15.6232 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.903341158 -197.904657541 -197.904657541 Force two-norm initial, final = 0.463836 4.24402e-11 Force max component initial, final = 0.397817 3.85691e-11 Final line search alpha, max atom move = 1 3.85691e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 85.53 Neigh | 1.2083 | 1.2083 | 1.2083 | 0.0 | 7.73 Comm | 0.19704 | 0.19704 | 0.19704 | 0.0 | 1.26 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.01 Other | | 0.8533 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 264 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491159 -197.85805 -197.85805 35.738622 -51.515094 18.938189 139.79277 -197.85805 0 1491200 -197.85927 -197.85927 5.0989441 3.1067799 4.8151218 7.3749305 -197.85927 0 1491300 -197.85936 -197.85936 -3.0155852 2.2175933 -3.687168 -7.577181 -197.85936 0 1491400 -197.85937 -197.85937 0.060476093 -0.14952986 0.21533974 0.1156184 -197.85937 0 1491500 -197.85937 -197.85937 0.045866387 -0.33559214 0.060971503 0.4122198 -197.85937 0 1491600 -197.85937 -197.85937 0.0044128492 0.0061679085 0.0050224141 0.0020482251 -197.85937 0 1491688 -197.85937 -197.85937 -0.013449811 -0.014128355 -0.017763056 -0.0084580215 -197.85937 0 Loop time of 9.66615 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.858047138 -197.859367953 -197.859367953 Force two-norm initial, final = 0.488342 7.80866e-05 Force max component initial, final = 0.448961 5.70579e-05 Final line search alpha, max atom move = 1 5.70579e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9592 | 7.9592 | 7.9592 | 0.0 | 82.34 Neigh | 0.87523 | 0.87523 | 0.87523 | 0.0 | 9.05 Comm | 0.34953 | 0.34953 | 0.34953 | 0.0 | 3.62 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.01 Other | | 0.4809 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491688 -197.82033 -197.82033 23.500308 -54.330765 16.662408 108.16928 -197.82033 0 1491700 -197.82095 -197.82095 1.6318298 2.3643911 4.9951894 -2.4640912 -197.82095 0 1491800 -197.82118 -197.82118 -3.1212679 -3.0402568 -2.3758542 -3.9476926 -197.82118 0 1491900 -197.82121 -197.82121 -0.057200411 0.10556109 1.2245234 -1.5016857 -197.82121 0 1492000 -197.82121 -197.82121 -0.0028516166 -0.11658985 0.013228096 0.094806903 -197.82121 0 1492100 -197.82121 -197.82121 -0.049568326 -0.11006876 -0.019785068 -0.018851147 -197.82121 0 1492200 -197.82121 -197.82121 -0.013655305 0.052388882 -0.042527619 -0.050827177 -197.82121 0 1492300 -197.82121 -197.82121 -0.012272379 -0.024589464 0.010053385 -0.022281057 -197.82121 0 1492400 -197.82121 -197.82121 -0.036759312 -0.052459423 -0.0082585608 -0.049559951 -197.82121 0 1492500 -197.82121 -197.82121 -0.00083982892 -0.0072196541 0.0023851264 0.002315041 -197.82121 0 1492600 -197.82121 -197.82121 -6.8101374e-05 3.9515532e-05 -5.7317754e-06 -0.00023808788 -197.82121 0 1492700 -197.82121 -197.82121 -1.5065669e-08 -2.4554275e-09 5.0368545e-08 -9.3110124e-08 -197.82121 0 1492800 -197.82121 -197.82121 1.4547598e-08 -1.3516482e-07 1.9882567e-07 -2.0018056e-08 -197.82121 0 1492888 -197.82121 -197.82121 -2.5329721e-08 -2.7525926e-08 -4.7965024e-08 -4.9821363e-10 -197.82121 0 Loop time of 20.4048 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.820333048 -197.821206327 -197.821206327 Force two-norm initial, final = 0.397587 1.78528e-10 Force max component initial, final = 0.347489 1.54103e-10 Final line search alpha, max atom move = 1 1.54103e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.997 | 17.997 | 17.997 | 0.0 | 88.20 Neigh | 0.7227 | 0.7227 | 0.7227 | 0.0 | 3.54 Comm | 0.51712 | 0.51712 | 0.51712 | 0.0 | 2.53 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.10 Modify | 0.022873 | 0.022873 | 0.022873 | 0.0 | 0.11 Other | | 1.124 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492888 -197.79184 -197.79184 25.170463 -37.869132 13.612292 99.768227 -197.79184 0 1492900 -197.79226 -197.79226 2.2007911 2.3174945 2.1759224 2.1089563 -197.79226 0 1493000 -197.79243 -197.79243 2.2754866 2.5210997 2.8999541 1.405406 -197.79243 0 1493100 -197.79245 -197.79245 -0.75573763 -1.9799029 -1.0463988 0.75908885 -197.79245 0 1493200 -197.79246 -197.79246 1.1244552 1.725759 2.6118979 -0.96429125 -197.79246 0 1493300 -197.79246 -197.79246 -0.43818343 -0.4830855 -0.2972907 -0.53417409 -197.79246 0 1493400 -197.79246 -197.79246 0.00084391278 0.05429447 -0.0041553076 -0.047607424 -197.79246 0 1493500 -197.79246 -197.79246 -0.028715115 -0.018991009 -0.0088511202 -0.058303217 -197.79246 0 1493600 -197.79246 -197.79246 0.00065488273 0.00067788794 0.00058376359 0.00070299665 -197.79246 0 1493620 -197.79246 -197.79246 2.5023114e-05 -0.0017396544 0.00086074703 0.0009539767 -197.79246 0 Loop time of 13.5034 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.791844077 -197.79245875 -197.79245875 Force two-norm initial, final = 0.349393 7.17635e-06 Force max component initial, final = 0.320567 5.59162e-06 Final line search alpha, max atom move = 1 5.59162e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.156 | 11.156 | 11.156 | 0.0 | 82.62 Neigh | 1.3182 | 1.3182 | 1.3182 | 0.0 | 9.76 Comm | 0.33455 | 0.33455 | 0.33455 | 0.0 | 2.48 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.01 Other | | 0.6926 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22812 ave 22812 max 22812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22812 Ave neighs/atom = 196.655 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493620 -197.77431 -197.77431 4.7953267 -35.38197 5.4235126 44.344438 -197.77431 0 1493700 -197.77448 -197.77448 -0.5052707 0.68932308 1.4887471 -3.6938823 -197.77448 0 1493800 -197.77449 -197.77449 -0.0074922371 -0.035200846 -0.014315404 0.027039539 -197.77449 0 1493900 -197.77449 -197.77449 0.030832721 -0.0092638913 0.00015670478 0.10160535 -197.77449 0 1494000 -197.77449 -197.77449 -0.0011520348 0.029942207 0.021954621 -0.055352932 -197.77449 0 1494100 -197.77449 -197.77449 0.00041524694 -0.00079246755 -0.0013229119 0.0033611203 -197.77449 0 1494200 -197.77449 -197.77449 0.0025334676 0.0074746032 0.029682688 -0.029556889 -197.77449 0 1494300 -197.77449 -197.77449 0.010493923 0.01284573 0.0054599742 0.013176065 -197.77449 0 1494400 -197.77449 -197.77449 -7.2773915e-05 0.002144645 -0.0026232918 0.00026032509 -197.77449 0 1494500 -197.77449 -197.77449 -1.3786501e-07 -1.3430067e-07 -1.4073479e-07 -1.3855957e-07 -197.77449 0 1494600 -197.77449 -197.77449 6.0874846e-08 7.6013768e-08 3.6224354e-08 7.0386416e-08 -197.77449 0 1494700 -197.77449 -197.77449 1.0627075e-09 8.5464032e-10 8.0748416e-10 1.525998e-09 -197.77449 0 1494725 -197.77449 -197.77449 -3.6230111e-09 2.6986578e-09 -1.3970159e-08 4.0246803e-10 -197.77449 0 Loop time of 18.3784 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.774310689 -197.774485433 -197.774485433 Force two-norm initial, final = 0.185587 4.59268e-11 Force max component initial, final = 0.142514 4.4897e-11 Final line search alpha, max atom move = 1 4.4897e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.633 | 16.633 | 16.633 | 0.0 | 90.51 Neigh | 0.25743 | 0.25743 | 0.25743 | 0.0 | 1.40 Comm | 0.46448 | 0.46448 | 0.46448 | 0.0 | 2.53 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0023117 | 0.0023117 | 0.0023117 | 0.0 | 0.01 Other | | 1.02 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1494725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494725 -197.76786 -197.76786 11.40571 -1.9805917 9.8273766 26.370344 -197.76786 0 1494800 -197.76792 -197.76792 -0.3843857 -0.12296694 -0.66793427 -0.36225591 -197.76792 0 1494900 -197.76792 -197.76792 -0.10443586 0.034101109 -0.13433597 -0.21307273 -197.76792 0 1495000 -197.76792 -197.76792 -0.10009993 0.023316577 -0.095925501 -0.22769086 -197.76792 0 1495100 -197.76792 -197.76792 -0.025484637 -0.0090961194 -0.018342664 -0.049015126 -197.76792 0 1495200 -197.76792 -197.76792 -0.00069351981 -0.0029133744 -0.0032853953 0.0041182102 -197.76792 0 1495300 -197.76792 -197.76792 0.0017351614 0.00043195127 0.0039120342 0.00086149864 -197.76792 0 1495400 -197.76792 -197.76792 -5.3955259e-05 -0.00014142765 -3.2692907e-06 -1.7168839e-05 -197.76792 0 1495500 -197.76792 -197.76792 -3.3377229e-08 -1.5805783e-08 -2.9428292e-07 2.0995701e-07 -197.76792 0 1495501 -197.76792 -197.76792 8.2788442e-09 -4.1660989e-06 4.7906157e-06 -5.996803e-07 -197.76792 0 Loop time of 12.7645 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.767858893 -197.767918731 -197.767918731 Force two-norm initial, final = 0.0920916 2.08194e-08 Force max component initial, final = 0.0847524 1.53974e-08 Final line search alpha, max atom move = 1 1.53974e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.692 | 11.692 | 11.692 | 0.0 | 91.59 Neigh | 0.051416 | 0.051416 | 0.051416 | 0.0 | 0.40 Comm | 0.34252 | 0.34252 | 0.34252 | 0.0 | 2.68 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 0.6771 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1495501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495501 -197.77163 -197.77163 6.9817724 7.5079991 -1.1947988 14.632117 -197.77163 0 1495600 -197.77164 -197.77164 -0.3454779 0.29932828 -0.67748023 -0.65828174 -197.77164 0 1495700 -197.77164 -197.77164 -0.088819847 0.16390666 -0.09761638 -0.33274982 -197.77164 0 1495800 -197.77164 -197.77164 -0.2314606 -0.34454302 -0.13190639 -0.21793239 -197.77164 0 1495900 -197.77164 -197.77164 -0.031286422 -0.0098490488 -0.050767647 -0.033242571 -197.77164 0 1496000 -197.77164 -197.77164 0.016316613 0.034954307 -0.00061078329 0.014606314 -197.77164 0 1496100 -197.77164 -197.77164 0.0077148698 0.03595028 -0.01135076 -0.0014549106 -197.77164 0 1496200 -197.77164 -197.77164 -0.0032871789 -6.9320721e-05 -0.0068777014 -0.0029145146 -197.77164 0 1496300 -197.77164 -197.77164 -0.0024032109 0.0021065124 -0.0020187757 -0.0072973695 -197.77164 0 1496400 -197.77164 -197.77164 -2.3967727e-05 1.5786352e-05 -6.1126874e-05 -2.6562657e-05 -197.77164 0 1496407 -197.77164 -197.77164 5.3966871e-06 -4.0983246e-05 -6.3169679e-05 0.00012034299 -197.77164 0 Loop time of 14.932 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.771629662 -197.771642744 -197.771642744 Force two-norm initial, final = 0.0532623 4.57026e-07 Force max component initial, final = 0.0470301 3.86804e-07 Final line search alpha, max atom move = 1 3.86804e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 92.54 Neigh | 0.050718 | 0.050718 | 0.050718 | 0.0 | 0.34 Comm | 0.1782 | 0.1782 | 0.1782 | 0.0 | 1.19 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 0.8822 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1496407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496407 -197.7861 -197.7861 -9.9483663 10.780441 -6.1245992 -34.500941 -197.7861 0 1496500 -197.7862 -197.7862 0.335556 0.046628122 1.3752792 -0.41523937 -197.7862 0 1496600 -197.7862 -197.7862 -0.13739428 -0.12964966 -0.051812457 -0.23072071 -197.7862 0 1496700 -197.7862 -197.7862 -0.15281965 -0.13442161 -0.16565628 -0.15838105 -197.7862 0 1496800 -197.7862 -197.7862 -0.0075493352 0.01080349 -0.011468655 -0.02198284 -197.7862 0 1496892 -197.7862 -197.7862 -0.0043243819 -0.0092363028 -0.0060790256 0.0023421828 -197.7862 0 Loop time of 8.13902 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.786103147 -197.786203403 -197.786203403 Force two-norm initial, final = 0.119944 4.95591e-05 Force max component initial, final = 0.110897 2.96851e-05 Final line search alpha, max atom move = 1 2.96851e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3977 | 7.3977 | 7.3977 | 0.0 | 90.89 Neigh | 0.16245 | 0.16245 | 0.16245 | 0.0 | 2.00 Comm | 0.19456 | 0.19456 | 0.19456 | 0.0 | 2.39 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.017304 | 0.017304 | 0.017304 | 0.0 | 0.21 Other | | 0.3669 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1496892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496892 -197.81083 -197.81083 0.53072341 44.638827 -7.8415526 -35.205104 -197.81083 0 1496900 -197.811 -197.811 4.2707593 7.0331625 2.248779 3.5303362 -197.811 0 1497000 -197.81106 -197.81106 -1.4475382 -1.641753 -2.402799 -0.29806256 -197.81106 0 1497100 -197.81107 -197.81107 -0.39335995 -0.53001447 -0.26350913 -0.38655626 -197.81107 0 1497200 -197.81107 -197.81107 -0.029949439 -0.26014501 -0.10132116 0.27161785 -197.81107 0 1497300 -197.81107 -197.81107 -0.00079049079 -0.0050810989 -0.0031776368 0.0058872634 -197.81107 0 1497400 -197.81107 -197.81107 -0.0029933055 -0.0057138767 -0.0026149336 -0.00065110613 -197.81107 0 1497500 -197.81107 -197.81107 -3.5260285e-06 5.7180932e-05 7.9550093e-05 -0.00014730911 -197.81107 0 1497505 -197.81107 -197.81107 -1.0678746e-07 3.0269888e-06 3.2974749e-06 -6.644826e-06 -197.81107 0 Loop time of 10.3965 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.810829195 -197.811067984 -197.811067984 Force two-norm initial, final = 0.187931 5.11835e-08 Force max component initial, final = 0.143473 2.13587e-08 Final line search alpha, max atom move = 1 2.13587e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4834 | 9.4834 | 9.4834 | 0.0 | 91.22 Neigh | 0.22335 | 0.22335 | 0.22335 | 0.0 | 2.15 Comm | 0.11702 | 0.11702 | 0.11702 | 0.0 | 1.13 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.01 Other | | 0.5712 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 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 : 1497505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497505 -197.8442 -197.8442 -15.138169 44.998762 -10.961558 -79.451711 -197.8442 0 1497600 -197.84474 -197.84474 0.77371692 -0.11688697 0.55309582 1.8849419 -197.84474 0 1497700 -197.84475 -197.84475 0.24649012 0.28034446 0.35899779 0.10012811 -197.84475 0 1497800 -197.84475 -197.84475 -0.088951989 -0.11280985 -0.047689555 -0.10635656 -197.84475 0 1497900 -197.84475 -197.84475 0.0015926157 -0.0085380581 -0.0027205586 0.016036464 -197.84475 0 1498000 -197.84475 -197.84475 -0.0083478915 -0.020250464 -0.00060212596 -0.0041910841 -197.84475 0 1498100 -197.84475 -197.84475 -0.00021302241 -0.00081165564 0.00057293355 -0.00040034514 -197.84475 0 1498200 -197.84475 -197.84475 4.2717522e-06 -9.9478369e-06 3.0283334e-05 -7.5202405e-06 -197.84475 0 1498279 -197.84475 -197.84475 1.429902e-08 -1.6288598e-07 -5.4820673e-07 7.5398977e-07 -197.84475 0 Loop time of 13.4353 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.844202542 -197.844750087 -197.844750087 Force two-norm initial, final = 0.300087 1.01948e-08 Force max component initial, final = 0.255361 2.42357e-09 Final line search alpha, max atom move = 0.5 1.21179e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 84.75 Neigh | 0.71503 | 0.71503 | 0.71503 | 0.0 | 5.32 Comm | 0.36833 | 0.36833 | 0.36833 | 0.0 | 2.74 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.022042 | 0.022042 | 0.022042 | 0.0 | 0.16 Other | | 0.9435 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498279 -197.8851 -197.8851 -24.181627 48.214965 -17.161656 -103.59819 -197.8851 0 1498300 -197.88586 -197.88586 -1.6214272 -5.2753994 -6.4020811 6.813199 -197.88586 0 1498400 -197.88598 -197.88598 4.6110532 5.2685073 6.7052017 1.8594505 -197.88598 0 1498500 -197.886 -197.886 -0.59081227 -0.57397903 -0.49838262 -0.70007518 -197.886 0 1498600 -197.886 -197.886 -0.50373896 -0.32067516 -0.74289631 -0.44764542 -197.886 0 1498700 -197.886 -197.886 0.019068233 0.026435909 0.019070387 0.011698403 -197.886 0 1498800 -197.886 -197.886 0.0009428433 0.00092055184 0.0012605904 0.00064738768 -197.886 0 1498900 -197.886 -197.886 1.5592826e-05 0.00028196439 -6.5755475e-05 -0.00016943044 -197.886 0 1499000 -197.886 -197.886 7.9075275e-08 6.8973258e-08 8.3682116e-08 8.4570452e-08 -197.886 0 1499001 -197.886 -197.886 7.9075275e-08 6.8973258e-08 8.3682116e-08 8.4570452e-08 -197.886 0 Loop time of 13.1628 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.885099288 -197.885999738 -197.885999738 Force two-norm initial, final = 0.376969 2.70603e-09 Force max component initial, final = 0.33293 4.77337e-10 Final line search alpha, max atom move = 0.5 2.38668e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 82.48 Neigh | 1.3734 | 1.3734 | 1.3734 | 0.0 | 10.43 Comm | 0.28754 | 0.28754 | 0.28754 | 0.0 | 2.18 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.01 Other | | 0.6429 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 268 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499001 -197.93216 -197.93216 -35.737322 51.218594 -19.471554 -138.95901 -197.93216 0 1499100 -197.93358 -197.93358 1.5220816 0.90903928 3.9207426 -0.2635372 -197.93358 0 1499200 -197.9336 -197.9336 -0.52337679 -0.65979618 0.14660622 -1.0569404 -197.9336 0 1499300 -197.9336 -197.9336 -0.16536883 0.091237725 0.076322312 -0.66366653 -197.9336 0 1499400 -197.9336 -197.9336 -0.32091637 -0.063937897 -1.2590713 0.36026009 -197.9336 0 1499500 -197.9336 -197.9336 -0.047573259 -0.0031028016 -0.20692481 0.067307832 -197.9336 0 1499600 -197.9336 -197.9336 0.0013144267 -0.00072894012 0.012234896 -0.0075626761 -197.9336 0 1499700 -197.9336 -197.9336 0.00021267364 0.00014654338 9.3200063e-05 0.00039827747 -197.9336 0 1499800 -197.9336 -197.9336 -8.0509067e-06 -9.5835606e-06 -9.9807581e-06 -4.5884014e-06 -197.9336 0 1499900 -197.9336 -197.9336 -9.8143333e-07 -1.3458726e-06 -1.3614861e-06 -2.3694129e-07 -197.9336 0 1500000 -197.9336 -197.9336 -4.4351324e-08 -1.2102578e-07 -6.7328462e-08 5.5300275e-08 -197.9336 0 1500041 -197.9336 -197.9336 1.1638006e-08 2.8139113e-08 -1.2906347e-08 1.9681252e-08 -197.9336 0 Loop time of 17.9139 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.932159343 -197.933602889 -197.933602889 Force two-norm initial, final = 0.485861 1.22838e-10 Force max component initial, final = 0.446491 9.03675e-11 Final line search alpha, max atom move = 1 9.03675e-11 Iterations, force evaluations = 1040 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.488 | 15.488 | 15.488 | 0.0 | 86.46 Neigh | 1.0666 | 1.0666 | 1.0666 | 0.0 | 5.95 Comm | 0.42961 | 0.42961 | 0.42961 | 0.0 | 2.40 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0020525 | 0.0020525 | 0.0020525 | 0.0 | 0.01 Other | | 0.9269 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 206 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500041 -197.98311 -197.98311 -40.017078 57.699081 -30.606412 -147.1439 -197.98311 0 1500100 -197.98462 -197.98462 -2.1048776 -2.0526629 -6.5485939 2.2866239 -197.98462 0 1500200 -197.9847 -197.9847 -3.6448092 -4.757329 -4.2639139 -1.9131848 -197.9847 0 1500300 -197.98471 -197.98471 0.082597925 0.5962844 1.4260155 -1.7745062 -197.98471 0 1500400 -197.98471 -197.98471 0.40100358 0.17305908 0.66505994 0.36489172 -197.98471 0 1500500 -197.98471 -197.98471 -0.033139841 -0.047379068 -0.05200581 -3.4644304e-05 -197.98471 0 1500600 -197.98471 -197.98471 -0.057980345 -0.041450502 -0.090919306 -0.041571228 -197.98471 0 1500700 -197.98471 -197.98471 0.016428633 0.0082075003 0.023236127 0.017842273 -197.98471 0 1500800 -197.98471 -197.98471 -0.042713108 -0.061757406 -0.033599738 -0.032782181 -197.98471 0 1500900 -197.98471 -197.98471 -0.0097117418 -0.013354668 0.0017234401 -0.017503997 -197.98471 0 1500994 -197.98471 -197.98471 -0.0036679346 -0.0021408997 0.0038834881 -0.012746392 -197.98471 0 Loop time of 16.8554 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.983105548 -197.984713593 -197.984713593 Force two-norm initial, final = 0.523509 5.00315e-05 Force max component initial, final = 0.472655 4.09488e-05 Final line search alpha, max atom move = 1 4.09488e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.701 | 14.701 | 14.701 | 0.0 | 87.22 Neigh | 1.0861 | 1.0861 | 1.0861 | 0.0 | 6.44 Comm | 0.22408 | 0.22408 | 0.22408 | 0.0 | 1.33 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.11 Other | | 0.8252 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 236 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500994 -198.03505 -198.03505 -28.2686 63.286861 -21.181438 -126.91122 -198.03505 0 1501000 -198.03594 -198.03594 -9.8419211 -21.677868 -7.4770128 -0.37088202 -198.03594 0 1501100 -198.03643 -198.03643 -1.3368604 1.1367537 -1.8519742 -3.2953606 -198.03643 0 1501200 -198.03645 -198.03645 0.76091218 -0.64582321 0.17340805 2.7551517 -198.03645 0 1501300 -198.03646 -198.03646 -0.47201764 -0.35050719 -0.1819737 -0.88357203 -198.03646 0 1501400 -198.03646 -198.03646 0.22259767 0.15729333 -0.18811152 0.69861119 -198.03646 0 1501500 -198.03646 -198.03646 0.10491936 0.05992729 0.086074666 0.16875614 -198.03646 0 1501600 -198.03646 -198.03646 0.061866962 -0.025281674 0.0032400082 0.20764255 -198.03646 0 1501700 -198.03646 -198.03646 0.084354033 0.15168659 0.10916291 -0.0077873974 -198.03646 0 1501800 -198.03646 -198.03646 0.06779588 0.0069677126 0.019991948 0.17642798 -198.03646 0 1501900 -198.03646 -198.03646 0.075157711 0.0080447236 0.010663522 0.20676489 -198.03646 0 1502000 -198.03646 -198.03646 0.07523611 0.022712458 0.0037807408 0.19921513 -198.03646 0 1502100 -198.03646 -198.03646 0.0060037681 -0.033140347 0.0088935857 0.042258066 -198.03646 0 1502200 -198.03646 -198.03646 0.0037102375 0.0018903555 0.0056372821 0.003603075 -198.03646 0 1502300 -198.03646 -198.03646 -0.00032563891 -0.00038375113 -0.00054477155 -4.8394033e-05 -198.03646 0 1502310 -198.03646 -198.03646 -0.00027818884 -0.00040094323 -0.00024785929 -0.00018576399 -198.03646 0 Loop time of 22.9085 on 1 procs for 1316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.035054922 -198.03645792 -198.03645792 Force two-norm initial, final = 0.467244 2.06605e-06 Force max component initial, final = 0.407537 1.28689e-06 Final line search alpha, max atom move = 1 1.28689e-06 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.977 | 19.977 | 19.977 | 0.0 | 87.20 Neigh | 1.2438 | 1.2438 | 1.2438 | 0.0 | 5.43 Comm | 0.52417 | 0.52417 | 0.52417 | 0.0 | 2.29 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.002677 | 0.002677 | 0.002677 | 0.0 | 0.01 Other | | 1.16 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23245 ave 23245 max 23245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23245 Ave neighs/atom = 200.388 Neighbor list builds = 248 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502310 -198.08335 -198.08335 -29.584914 69.631906 -27.296433 -131.09022 -198.08335 0 1502400 -198.08468 -198.08468 2.5405988 1.6815681 2.2915924 3.648636 -198.08468 0 1502500 -198.08471 -198.08471 0.23931642 0.19141472 0.72185253 -0.19531799 -198.08471 0 1502600 -198.08472 -198.08472 0.29359366 0.16871166 0.27417814 0.4378912 -198.08472 0 1502700 -198.08472 -198.08472 -0.03953222 -0.058731821 -0.019197466 -0.040667372 -198.08472 0 1502800 -198.08472 -198.08472 0.0041864135 0.024576792 -0.025358724 0.013341173 -198.08472 0 1502808 -198.08472 -198.08472 -0.0019821583 0.015765934 -0.012411846 -0.0093005625 -198.08472 0 Loop time of 9.12343 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083346662 -198.084718365 -198.084718365 Force two-norm initial, final = 0.490344 7.41045e-05 Force max component initial, final = 0.420874 5.05902e-05 Final line search alpha, max atom move = 1 5.05902e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4934 | 7.4934 | 7.4934 | 0.0 | 82.13 Neigh | 0.94075 | 0.94075 | 0.94075 | 0.0 | 10.31 Comm | 0.21313 | 0.21313 | 0.21313 | 0.0 | 2.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.23 Other | | 0.4547 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 188 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502808 -198.12457 -198.12457 -23.433563 56.252484 -14.124556 -112.42862 -198.12457 0 1502900 -198.12552 -198.12552 -2.4026526 -2.0105203 -0.30628489 -4.8911525 -198.12552 0 1503000 -198.12554 -198.12554 -0.4469687 -0.62176846 -0.65454818 -0.064589469 -198.12554 0 1503100 -198.12555 -198.12555 0.071449211 0.56874571 0.37757187 -0.73196995 -198.12555 0 1503200 -198.12555 -198.12555 -0.044301703 0.48811729 -0.15120896 -0.46981344 -198.12555 0 1503300 -198.12555 -198.12555 0.0673282 0.093174628 0.10338788 0.0054220952 -198.12555 0 1503400 -198.12555 -198.12555 0.025367546 0.031366535 0.077208778 -0.032472674 -198.12555 0 1503500 -198.12555 -198.12555 0.0042924589 0.0071866768 0.0091417051 -0.0034510052 -198.12555 0 1503600 -198.12555 -198.12555 -1.0964161e-05 1.0625322e-05 -0.00010626233 6.2744522e-05 -198.12555 0 1503672 -198.12555 -198.12555 5.8460445e-10 -1.0631451e-08 -2.1149561e-09 1.450022e-08 -198.12555 0 Loop time of 14.8621 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.124567331 -198.125546416 -198.125546416 Force two-norm initial, final = 0.410951 4.59722e-10 Force max component initial, final = 0.360881 9.89753e-11 Final line search alpha, max atom move = 0.5 4.94876e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 86.82 Neigh | 0.727 | 0.727 | 0.727 | 0.0 | 4.89 Comm | 0.42418 | 0.42418 | 0.42418 | 0.0 | 2.85 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.01 Other | | 0.8061 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 Neighbor list builds = 143 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503672 -198.15403 -198.15403 -12.308571 41.031238 -12.008283 -65.948667 -198.15403 0 1503700 -198.15439 -198.15439 -1.3353084 -2.1054101 -6.2712509 4.3707357 -198.15439 0 1503800 -198.15448 -198.15448 5.5661733 6.3816804 5.1512886 5.1655508 -198.15448 0 1503900 -198.1545 -198.1545 0.16055765 -0.17395422 0.64833717 0.0072899911 -198.1545 0 1504000 -198.1545 -198.1545 0.17965536 -0.38971906 0.56325895 0.36542621 -198.1545 0 1504100 -198.15451 -198.15451 -0.15858016 0.47303302 -0.60892166 -0.33985185 -198.15451 0 1504200 -198.15451 -198.15451 0.026749149 0.036973515 0.0098307982 0.033443134 -198.15451 0 1504300 -198.15451 -198.15451 0.0020691131 0.0081199223 0.0010571837 -0.0029697668 -198.15451 0 1504400 -198.15451 -198.15451 0.0013932059 -0.0019332241 -0.0012960074 0.0074088492 -198.15451 0 1504500 -198.15451 -198.15451 4.4421804e-06 3.7562171e-06 3.2610443e-06 6.3092797e-06 -198.15451 0 1504600 -198.15451 -198.15451 7.5503482e-07 8.3181818e-07 4.4354178e-07 9.897445e-07 -198.15451 0 1504700 -198.15451 -198.15451 5.8846996e-09 5.638854e-09 7.4729638e-09 4.542281e-09 -198.15451 0 1504764 -198.15451 -198.15451 2.0311208e-09 1.0913245e-09 2.2928336e-09 2.7092042e-09 -198.15451 0 Loop time of 19.1844 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154030337 -198.154506963 -198.154506963 Force two-norm initial, final = 0.256178 1.20104e-11 Force max component initial, final = 0.211653 8.69585e-12 Final line search alpha, max atom move = 1 8.69585e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.534 | 16.534 | 16.534 | 0.0 | 86.18 Neigh | 1.2152 | 1.2152 | 1.2152 | 0.0 | 6.33 Comm | 0.43935 | 0.43935 | 0.43935 | 0.0 | 2.29 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.01 Other | | 0.9935 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 255 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504764 -198.16854 -198.16854 -6.0298925 22.460462 -7.2974639 -33.252675 -198.16854 0 1504800 -198.16865 -198.16865 0.8369158 0.48361265 -0.13026516 2.1573999 -198.16865 0 1504900 -198.16866 -198.16866 0.00041176574 -0.76460654 0.25403547 0.51180636 -198.16866 0 1505000 -198.16866 -198.16866 0.34058379 0.21974258 0.50766542 0.29434338 -198.16866 0 1505100 -198.16866 -198.16866 0.0079961034 -0.072854912 -0.14416357 0.24100679 -198.16866 0 1505200 -198.16866 -198.16866 0.003813104 0.005812963 0.0014269718 0.0041993772 -198.16866 0 1505300 -198.16866 -198.16866 2.4192931e-06 2.2109606e-05 4.8985651e-06 -1.9750292e-05 -198.16866 0 1505400 -198.16866 -198.16866 1.9484462e-06 -2.0387287e-06 1.1578804e-05 -3.6947371e-06 -198.16866 0 1505500 -198.16866 -198.16866 -7.7405001e-09 -9.8752226e-09 -9.4326042e-09 -3.9136734e-09 -198.16866 0 1505532 -198.16866 -198.16866 -4.350875e-08 4.791363e-09 3.5142383e-08 -1.7046e-07 -198.16866 0 Loop time of 12.928 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168544687 -198.168661562 -198.168661562 Force two-norm initial, final = 0.132887 5.63347e-10 Force max component initial, final = 0.106705 5.47027e-10 Final line search alpha, max atom move = 1 5.47027e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 90.03 Neigh | 0.39613 | 0.39613 | 0.39613 | 0.0 | 3.06 Comm | 0.24353 | 0.24353 | 0.24353 | 0.0 | 1.88 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.01 Other | | 0.647 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1505532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505532 -198.16602 -198.16602 7.2688787 9.3952035 1.6781765 10.733256 -198.16602 0 1505600 -198.16605 -198.16605 0.04754025 0.22322672 0.2225029 -0.30310886 -198.16605 0 1505700 -198.16605 -198.16605 -0.11786982 -0.068058736 -0.11168545 -0.17386526 -198.16605 0 1505800 -198.16605 -198.16605 -0.011287066 -0.016533966 -0.020510663 0.0031834309 -198.16605 0 1505900 -198.16605 -198.16605 -0.0052248982 -0.002803236 -0.0025583638 -0.010313095 -198.16605 0 1506000 -198.16605 -198.16605 2.9939266e-05 -2.7978659e-06 3.8648266e-05 5.3967397e-05 -198.16605 0 1506100 -198.16605 -198.16605 3.6491911e-06 -2.3209546e-06 3.1390656e-06 1.0129462e-05 -198.16605 0 1506200 -198.16605 -198.16605 2.9619694e-07 3.8536481e-07 1.1851605e-07 3.8470997e-07 -198.16605 0 1506206 -198.16605 -198.16605 1.1517832e-07 6.9108387e-08 1.5463386e-07 1.2179272e-07 -198.16605 0 Loop time of 11.0891 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166021894 -198.166049923 -198.166049923 Force two-norm initial, final = 0.0471312 2.43124e-09 Force max component initial, final = 0.0344409 4.96214e-10 Final line search alpha, max atom move = 1 4.96214e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.177 | 10.177 | 10.177 | 0.0 | 91.78 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.98 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 1.53 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.01 Other | | 0.632 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1506206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506206 -198.14682 -198.14682 14.404135 -12.394586 7.1072611 48.499729 -198.14682 0 1506300 -198.14703 -198.14703 -0.52149608 -0.83562194 -0.55822018 -0.17064613 -198.14703 0 1506400 -198.14703 -198.14703 -0.00042577282 -0.032868527 0.0080452583 0.02354595 -198.14703 0 1506500 -198.14703 -198.14703 -0.00091744344 -0.0017990357 0.0019748963 -0.002928191 -198.14703 0 1506600 -198.14703 -198.14703 0.0020060127 -0.0015016217 -0.0020349157 0.0095545754 -198.14703 0 1506700 -198.14703 -198.14703 -1.4924043e-06 5.2062024e-05 -4.4783793e-05 -1.1755443e-05 -198.14703 0 1506800 -198.14703 -198.14703 -7.4924277e-09 -2.1786506e-07 6.8730228e-08 1.2665755e-07 -198.14703 0 1506811 -198.14703 -198.14703 -8.7627764e-09 1.6246229e-08 -6.9622903e-08 2.7088345e-08 -198.14703 0 Loop time of 10.152 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 = -198.14681851 -198.14702915 -198.14702915 Force two-norm initial, final = 0.165203 2.46846e-10 Force max component initial, final = 0.155633 2.23427e-10 Final line search alpha, max atom move = 1 2.23427e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0368 | 9.0368 | 9.0368 | 0.0 | 89.01 Neigh | 0.27029 | 0.27029 | 0.27029 | 0.0 | 2.66 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 1.50 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.21 Other | | 0.6705 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 1506811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506811 -198.11281 -198.11281 14.901384 -40.367297 8.5740228 76.497426 -198.11281 0 1506900 -198.11337 -198.11337 -0.43948575 -1.0729139 -0.044149742 -0.2013936 -198.11337 0 1507000 -198.11339 -198.11339 -0.076562487 -0.12986704 -0.088422136 -0.011398286 -198.11339 0 1507100 -198.11339 -198.11339 -0.1838225 -0.20176147 -0.25744671 -0.092259321 -198.11339 0 1507200 -198.11339 -198.11339 -0.0011858959 -0.0016019522 -0.0010243161 -0.00093141929 -198.11339 0 1507300 -198.11339 -198.11339 -0.00012581328 -5.7074659e-05 3.6415909e-05 -0.00035678108 -198.11339 0 1507400 -198.11339 -198.11339 6.3965084e-08 1.2858087e-07 1.5865054e-08 4.7449325e-08 -198.11339 0 1507500 -198.11339 -198.11339 -7.3837083e-10 -2.0812001e-09 -4.7896606e-09 4.6557482e-09 -198.11339 0 1507564 -198.11339 -198.11339 -3.5338327e-08 -4.0233119e-08 -8.0442921e-08 1.4661059e-08 -198.11339 0 Loop time of 12.7909 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112813683 -198.11338569 -198.11338569 Force two-norm initial, final = 0.283912 2.95986e-10 Force max component initial, final = 0.245498 2.58166e-10 Final line search alpha, max atom move = 1 2.58166e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 88.04 Neigh | 0.44286 | 0.44286 | 0.44286 | 0.0 | 3.46 Comm | 0.27674 | 0.27674 | 0.27674 | 0.0 | 2.16 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.01 Other | | 0.8078 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 1507564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507564 -198.06699 -198.06699 20.450817 -55.839298 12.839529 104.35222 -198.06699 0 1507600 -198.06793 -198.06793 -1.7726267 -3.9397362 -12.453863 11.075719 -198.06793 0 1507700 -198.06801 -198.06801 0.064016392 0.12711181 0.18415437 -0.119217 -198.06801 0 1507800 -198.06801 -198.06801 0.012105793 -0.11297238 -0.11277041 0.26206017 -198.06801 0 1507900 -198.06801 -198.06801 -0.013160222 0.028941712 0.031839994 -0.10026237 -198.06801 0 1508000 -198.06801 -198.06801 0.048673319 0.048435205 0.058899537 0.038685217 -198.06801 0 1508100 -198.06801 -198.06801 0.006991701 0.016316419 0.0064072537 -0.0017485701 -198.06801 0 1508189 -198.06801 -198.06801 -9.7080169e-05 -0.0040814334 0.0041768561 -0.00038666316 -198.06801 0 Loop time of 10.6837 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.066992003 -198.06801165 -198.06801165 Force two-norm initial, final = 0.388624 1.90114e-05 Force max component initial, final = 0.334923 1.34062e-05 Final line search alpha, max atom move = 1 1.34062e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6029 | 9.6029 | 9.6029 | 0.0 | 89.88 Neigh | 0.3758 | 0.3758 | 0.3758 | 0.0 | 3.52 Comm | 0.1562 | 0.1562 | 0.1562 | 0.0 | 1.46 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.01 Other | | 0.5473 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1508189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508189 -198.01401 -198.01401 20.899487 -77.799734 18.311526 122.18667 -198.01401 0 1508200 -198.01506 -198.01506 6.1889668 5.7271454 8.5763431 4.2634119 -198.01506 0 1508300 -198.01539 -198.01539 0.72349864 -5.7132211 4.8510381 3.0326789 -198.01539 0 1508400 -198.0154 -198.0154 0.07992147 0.087893741 -0.11057892 0.26244959 -198.0154 0 1508500 -198.0154 -198.0154 -0.3023423 -0.30531957 -0.24872433 -0.352983 -198.0154 0 1508600 -198.0154 -198.0154 -0.0064774941 -0.019668375 -0.0029152869 0.0031511793 -198.0154 0 1508700 -198.0154 -198.0154 0.00020904232 0.0001582961 0.00050501192 -3.6181049e-05 -198.0154 0 1508800 -198.0154 -198.0154 -3.7785327e-06 -4.2041031e-06 -5.3540971e-06 -1.777398e-06 -198.0154 0 1508900 -198.0154 -198.0154 5.1799315e-08 5.6771073e-08 5.07291e-08 4.7897772e-08 -198.0154 0 1508967 -198.0154 -198.0154 2.0505897e-07 1.4115623e-07 2.809161e-07 1.9310458e-07 -198.0154 0 Loop time of 13.5326 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.01400984 -198.015404766 -198.015404766 Force two-norm initial, final = 0.475836 1.19716e-09 Force max component initial, final = 0.392216 9.01735e-10 Final line search alpha, max atom move = 1 9.01735e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.904 | 11.904 | 11.904 | 0.0 | 87.96 Neigh | 0.58513 | 0.58513 | 0.58513 | 0.0 | 4.32 Comm | 0.30226 | 0.30226 | 0.30226 | 0.0 | 2.23 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.16 Other | | 0.7191 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 140 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 : 1508967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508967 -197.95867 -197.95867 19.096348 -78.812108 15.603802 120.49735 -197.95867 0 1509000 -197.96 -197.96 -0.037927114 -3.1045344 2.0941428 0.89661024 -197.96 0 1509100 -197.96012 -197.96012 -4.3337769 -4.2559117 -5.6559774 -3.0894416 -197.96012 0 1509200 -197.96013 -197.96013 -0.039195348 0.11781185 0.075468782 -0.31086668 -197.96013 0 1509300 -197.96013 -197.96013 -0.34566726 -0.27607997 -0.50536635 -0.25555545 -197.96013 0 1509400 -197.96013 -197.96013 -0.088801364 -0.12742786 -0.13130158 -0.0076746488 -197.96013 0 1509500 -197.96013 -197.96013 0.27047046 0.35002822 0.33438019 0.12700299 -197.96013 0 1509600 -197.96013 -197.96013 0.00022927197 0.0011286622 -0.0022505308 0.0018096846 -197.96013 0 1509700 -197.96013 -197.96013 -0.0011317638 -0.0051028557 -0.0010400282 0.0027475924 -197.96013 0 1509800 -197.96013 -197.96013 4.6662893e-09 6.1661969e-09 5.8125465e-08 -5.0292794e-08 -197.96013 0 1509900 -197.96013 -197.96013 -1.4915072e-08 -2.6682817e-08 -3.0177239e-09 -1.5044675e-08 -197.96013 0 1509949 -197.96013 -197.96013 1.030179e-09 -8.738967e-10 3.8071324e-09 1.5730131e-10 -197.96013 0 Loop time of 16.7333 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.95867266 -197.960125826 -197.960125826 Force two-norm initial, final = 0.472984 1.28437e-11 Force max component initial, final = 0.386863 1.22237e-11 Final line search alpha, max atom move = 1 1.22237e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.051 | 15.051 | 15.051 | 0.0 | 89.94 Neigh | 0.55196 | 0.55196 | 0.55196 | 0.0 | 3.30 Comm | 0.18093 | 0.18093 | 0.18093 | 0.0 | 1.08 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.11 Other | | 0.931 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1509949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509949 -197.90483 -197.90483 27.428693 -67.166285 17.789278 131.66309 -197.90483 0 1510000 -197.90619 -197.90619 -1.729069 -3.576149 0.34723441 -1.9582925 -197.90619 0 1510100 -197.90629 -197.90629 5.047467 3.6880572 5.4323622 6.0219817 -197.90629 0 1510200 -197.90631 -197.90631 -2.4042282 -3.1955263 -0.86821533 -3.1489429 -197.90631 0 1510300 -197.90632 -197.90632 -0.12360279 0.040719589 -0.10670208 -0.30482588 -197.90632 0 1510400 -197.90632 -197.90632 0.019089516 0.033564887 0.054007186 -0.030303524 -197.90632 0 1510500 -197.90632 -197.90632 0.050014991 0.10504384 0.031965433 0.013035702 -197.90632 0 1510600 -197.90632 -197.90632 -0.051802564 -0.041198275 -0.084738163 -0.029471253 -197.90632 0 1510700 -197.90632 -197.90632 0.2528162 0.13869437 0.23868151 0.38107272 -197.90632 0 1510800 -197.90632 -197.90632 0.00086494123 0.0010424454 0.00038954706 0.0011628313 -197.90632 0 1510830 -197.90632 -197.90632 0.0043729058 0.0020412345 0.009906091 0.0011713919 -197.90632 0 Loop time of 15.4893 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 = -197.90483462 -197.906317951 -197.906317951 Force two-norm initial, final = 0.48594 3.48789e-05 Force max component initial, final = 0.422784 3.18119e-05 Final line search alpha, max atom move = 1 3.18119e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 86.39 Neigh | 1.0471 | 1.0471 | 1.0471 | 0.0 | 6.76 Comm | 0.29577 | 0.29577 | 0.29577 | 0.0 | 1.91 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.01 Other | | 0.7635 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 218 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510830 -197.85553 -197.85553 25.49151 -68.296445 15.749066 129.02191 -197.85553 0 1510900 -197.85695 -197.85695 8.9291838 11.812269 11.782803 3.1924799 -197.85695 0 1511000 -197.85703 -197.85703 -0.51474296 -3.1485257 -2.993219 4.5975158 -197.85703 0 1511100 -197.85706 -197.85706 0.39285411 1.5123071 1.6086863 -1.942431 -197.85706 0 1511200 -197.85706 -197.85706 -0.013834603 0.034604551 0.14681731 -0.22292566 -197.85706 0 1511300 -197.85707 -197.85707 0.60690096 0.70006595 0.42840496 0.69223196 -197.85707 0 1511400 -197.85707 -197.85707 -0.051919035 -0.04664968 -0.073001683 -0.036105741 -197.85707 0 1511500 -197.85707 -197.85707 -0.0097384389 -0.054347712 0.052759833 -0.027627438 -197.85707 0 1511600 -197.85707 -197.85707 0.0015554794 0.017343038 -0.020864141 0.0081875412 -197.85707 0 1511700 -197.85707 -197.85707 4.2170447e-06 1.1745059e-05 -2.1529466e-06 3.0590214e-06 -197.85707 0 1511800 -197.85707 -197.85707 7.1991989e-08 -1.8048325e-07 -1.2830017e-07 5.2475939e-07 -197.85707 0 1511900 -197.85707 -197.85707 -2.0936408e-08 -1.3902299e-08 -3.2186556e-08 -1.6720369e-08 -197.85707 0 1511931 -197.85707 -197.85707 2.3895742e-09 2.2593042e-09 3.0741655e-09 1.835253e-09 -197.85707 0 Loop time of 20.363 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.85553322 -197.857067371 -197.857067371 Force two-norm initial, final = 0.478365 1.49134e-11 Force max component initial, final = 0.414382 9.87496e-12 Final line search alpha, max atom move = 1 9.87496e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.864 | 16.864 | 16.864 | 0.0 | 82.81 Neigh | 2.0254 | 2.0254 | 2.0254 | 0.0 | 9.95 Comm | 0.44523 | 0.44523 | 0.44523 | 0.0 | 2.19 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.043135 | 0.043135 | 0.043135 | 0.0 | 0.21 Other | | 0.9853 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 434 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511931 -197.81366 -197.81366 22.263242 -59.209756 13.863339 112.13614 -197.81366 0 1512000 -197.81463 -197.81463 -3.3264116 -5.5625002 -6.1958929 1.7791582 -197.81463 0 1512100 -197.8147 -197.8147 1.4721077 0.96583453 0.58308222 2.8674063 -197.8147 0 1512200 -197.81472 -197.81472 2.2731805 0.994874 1.5980425 4.2266251 -197.81472 0 1512300 -197.81473 -197.81473 0.085381238 -0.19414534 0.36628574 0.084003316 -197.81473 0 1512400 -197.81473 -197.81473 -0.086995743 0.12507227 -0.047122265 -0.33893723 -197.81473 0 1512500 -197.81473 -197.81473 -0.08015351 0.038198945 0.00061202499 -0.2792715 -197.81473 0 1512600 -197.81473 -197.81473 0.0050299946 0.0041094124 0.0036749821 0.0073055891 -197.81473 0 1512700 -197.81473 -197.81473 -7.4527448e-05 0.0050438971 0.0021055296 -0.007373009 -197.81473 0 1512758 -197.81473 -197.81473 6.8632612e-06 -3.2103837e-06 -2.3404976e-05 4.7205143e-05 -197.81473 0 Loop time of 15.2215 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.813662931 -197.814730153 -197.814730153 Force two-norm initial, final = 0.415624 1.83838e-07 Force max component initial, final = 0.360249 1.51633e-07 Final line search alpha, max atom move = 1 1.51633e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.438 | 12.438 | 12.438 | 0.0 | 81.71 Neigh | 1.5985 | 1.5985 | 1.5985 | 0.0 | 10.50 Comm | 0.36161 | 0.36161 | 0.36161 | 0.0 | 2.38 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.01 Other | | 0.8215 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 320 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512758 -197.78004 -197.78004 21.556294 -43.538804 9.8854924 98.322194 -197.78004 0 1512800 -197.78066 -197.78066 -5.0832463 -8.8387461 7.4255532 -13.836546 -197.78066 0 1512900 -197.78071 -197.78071 -0.42144851 0.16839316 -4.0423161 2.6095774 -197.78071 0 1513000 -197.78072 -197.78072 -0.65690202 -0.05132148 -0.53285005 -1.3865345 -197.78072 0 1513100 -197.78072 -197.78072 -0.026149693 -0.10539779 -0.033206755 0.060155462 -197.78072 0 1513200 -197.78072 -197.78072 0.0043203942 0.011345703 -0.035909046 0.037524526 -197.78072 0 1513300 -197.78072 -197.78072 -0.0021145132 0.0046006893 -0.0025937924 -0.0083504365 -197.78072 0 1513400 -197.78072 -197.78072 -0.00026853996 0.0025240674 0.00070588936 -0.0040355766 -197.78072 0 1513500 -197.78072 -197.78072 -5.9935157e-06 -2.6813343e-07 -5.7972384e-06 -1.1915175e-05 -197.78072 0 1513600 -197.78072 -197.78072 4.9647978e-07 1.8753821e-06 -1.0716208e-07 -2.7878071e-07 -197.78072 0 1513700 -197.78072 -197.78072 9.9601722e-08 1.1361401e-07 8.6813113e-08 9.8378048e-08 -197.78072 0 1513800 -197.78072 -197.78072 -8.5244769e-11 -1.3181447e-10 3.2444256e-10 -4.4836239e-10 -197.78072 0 1513890 -197.78072 -197.78072 6.5089278e-10 1.4393198e-09 1.1388297e-09 -6.2547119e-10 -197.78072 0 Loop time of 19.3869 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.780042487 -197.780722293 -197.780722293 Force two-norm initial, final = 0.351669 6.26896e-12 Force max component initial, final = 0.315939 4.62639e-12 Final line search alpha, max atom move = 1 4.62639e-12 Iterations, force evaluations = 1132 2263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.148 | 17.148 | 17.148 | 0.0 | 88.45 Neigh | 0.86125 | 0.86125 | 0.86125 | 0.0 | 4.44 Comm | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.41 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0022869 | 0.0022869 | 0.0022869 | 0.0 | 0.01 Other | | 1.102 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513890 -197.75636 -197.75636 13.866532 -36.290701 12.698619 65.191679 -197.75636 0 1513900 -197.75661 -197.75661 -0.028021851 1.2144024 0.50031751 -1.7987855 -197.75661 0 1514000 -197.75668 -197.75668 0.37533163 -2.0641888 0.34934982 2.8408339 -197.75668 0 1514100 -197.75669 -197.75669 0.092762475 0.039998996 0.05094575 0.18734268 -197.75669 0 1514200 -197.75669 -197.75669 0.069326153 0.080672877 0.067422917 0.059882665 -197.75669 0 1514300 -197.75669 -197.75669 0.0028453413 0.051090404 0.090083957 -0.13263834 -197.75669 0 1514400 -197.75669 -197.75669 0.0019485176 0.0012589001 0.0017949417 0.0027917111 -197.75669 0 1514464 -197.75669 -197.75669 1.6176722e-06 5.3893506e-06 -1.2928968e-06 7.5656265e-07 -197.75669 0 Loop time of 10.252 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.756361985 -197.756690027 -197.756690027 Force two-norm initial, final = 0.246508 4.45589e-08 Force max component initial, final = 0.209513 1.73243e-08 Final line search alpha, max atom move = 1 1.73243e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.655 | 8.655 | 8.655 | 0.0 | 84.42 Neigh | 0.77761 | 0.77761 | 0.77761 | 0.0 | 7.58 Comm | 0.21124 | 0.21124 | 0.21124 | 0.0 | 2.06 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.6068 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514464 -197.74419 -197.74419 11.164857 -16.775764 11.085182 39.185152 -197.74419 0 1514500 -197.7443 -197.7443 -4.6596473 -0.46055256 -5.442471 -8.0759184 -197.7443 0 1514600 -197.74431 -197.74431 0.15387292 0.36870103 0.38043531 -0.28751758 -197.74431 0 1514700 -197.74431 -197.74431 0.041160302 0.003436504 0.036232071 0.08381233 -197.74431 0 1514800 -197.74431 -197.74431 -0.0088027451 -0.018948567 -0.018305285 0.010845616 -197.74431 0 1514900 -197.74431 -197.74431 0.012624747 0.018361544 0.0045554654 0.01495723 -197.74431 0 1515000 -197.74431 -197.74431 0.0020745239 0.0044994279 0.00073126323 0.00099288068 -197.74431 0 1515100 -197.74431 -197.74431 0.00038282638 0.0016531118 0.00066585421 -0.0011704869 -197.74431 0 1515200 -197.74431 -197.74431 -5.6411209e-06 -4.0603353e-06 3.905306e-06 -1.6768333e-05 -197.74431 0 1515300 -197.74431 -197.74431 4.3499104e-08 -4.2518912e-07 -2.3373926e-07 7.8942569e-07 -197.74431 0 1515400 -197.74431 -197.74431 -1.0230253e-09 3.4274513e-09 2.9782727e-09 -9.4747999e-09 -197.74431 0 1515500 -197.74431 -197.74431 -2.3607806e-08 -1.2108332e-08 -3.65044e-08 -2.2210686e-08 -197.74431 0 1515600 -197.74431 -197.74431 -1.66908e-09 1.0724714e-10 -4.1219253e-09 -9.9256183e-10 -197.74431 0 1515688 -197.74431 -197.74431 -3.0088216e-10 -6.8445962e-10 9.0654724e-12 -2.2725234e-10 -197.74431 0 Loop time of 20.3454 on 1 procs for 1224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744192955 -197.744313267 -197.744313267 Force two-norm initial, final = 0.143509 2.63515e-12 Force max component initial, final = 0.125946 2.20025e-12 Final line search alpha, max atom move = 1 2.20025e-12 Iterations, force evaluations = 1224 2447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 90.82 Neigh | 0.4126 | 0.4126 | 0.4126 | 0.0 | 2.03 Comm | 0.45525 | 0.45525 | 0.45525 | 0.0 | 2.24 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0024996 | 0.0024996 | 0.0024996 | 0.0 | 0.01 Other | | 0.9963 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1515688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515688 -197.743 -197.743 6.0999225 3.6020405 0.82216253 13.875564 -197.743 0 1515700 -197.74301 -197.74301 0.13721533 0.65808034 -1.0688715 0.82243717 -197.74301 0 1515800 -197.74301 -197.74301 -0.027765528 -0.048836713 -0.045201548 0.010741679 -197.74301 0 1515900 -197.74301 -197.74301 0.001000296 0.0050005497 0.0044806121 -0.0064802737 -197.74301 0 1516000 -197.74301 -197.74301 0.00074876981 0.0017851017 -0.00098840015 0.0014496079 -197.74301 0 1516100 -197.74301 -197.74301 -0.00015061997 -6.6238314e-05 -0.00027606261 -0.00010955898 -197.74301 0 1516200 -197.74301 -197.74301 -1.8418067e-07 -3.0329026e-07 -3.1716095e-07 6.7909191e-08 -197.74301 0 1516214 -197.74301 -197.74301 -5.0426361e-09 -1.5698175e-08 8.063437e-08 -8.0064103e-08 -197.74301 0 Loop time of 8.6721 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.743001564 -197.743014102 -197.743014102 Force two-norm initial, final = 0.0467738 5.77463e-10 Force max component initial, final = 0.0446014 2.59201e-10 Final line search alpha, max atom move = 1 2.59201e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9599 | 7.9599 | 7.9599 | 0.0 | 91.79 Neigh | 0.03212 | 0.03212 | 0.03212 | 0.0 | 0.37 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 1.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.01 Other | | 0.5777 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1516214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516214 -197.75242 -197.75242 -1.6378855 6.2600751 -3.3173055 -7.8564261 -197.75242 0 1516300 -197.75245 -197.75245 -0.49637329 -0.84198143 -0.15468458 -0.49245386 -197.75245 0 1516400 -197.75245 -197.75245 -0.051941945 -0.0071215842 -0.057534739 -0.091169512 -197.75245 0 1516500 -197.75245 -197.75245 -0.04626343 -0.025782732 -0.088790448 -0.024217111 -197.75245 0 1516600 -197.75245 -197.75245 -0.25069253 -0.40577508 -0.095621186 -0.25068133 -197.75245 0 1516700 -197.75245 -197.75245 -0.001294773 0.0080544874 -0.024756719 0.012817912 -197.75245 0 1516800 -197.75245 -197.75245 0.0068711708 -0.0070876221 0.015431764 0.012269371 -197.75245 0 1516900 -197.75245 -197.75245 0.00049826143 -0.0004761749 0.0022440241 -0.00027306488 -197.75245 0 1517000 -197.75245 -197.75245 4.3206224e-08 -8.5450849e-07 1.0251735e-06 -4.1046385e-08 -197.75245 0 1517100 -197.75245 -197.75245 -2.1742064e-08 -4.1042061e-08 -7.8990107e-09 -1.628512e-08 -197.75245 0 1517200 -197.75245 -197.75245 1.5160285e-09 2.9943908e-09 -1.5303024e-09 3.083997e-09 -197.75245 0 1517203 -197.75245 -197.75245 -7.9843414e-09 -2.1027852e-08 3.9123949e-09 -6.8375675e-09 -197.75245 0 Loop time of 16.2055 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.752424424 -197.752451805 -197.752451805 Force two-norm initial, final = 0.0364583 7.24538e-11 Force max component initial, final = 0.0252546 6.7592e-11 Final line search alpha, max atom move = 1 6.7592e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.893 | 14.893 | 14.893 | 0.0 | 91.90 Neigh | 0.094746 | 0.094746 | 0.094746 | 0.0 | 0.58 Comm | 0.19471 | 0.19471 | 0.19471 | 0.0 | 1.20 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.14 Other | | 1 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1517203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517203 -197.77266 -197.77266 -3.5685199 34.512262 -6.1163585 -39.101463 -197.77266 0 1517300 -197.77283 -197.77283 -0.33779927 -0.43557385 0.20910262 -0.7869266 -197.77283 0 1517400 -197.77283 -197.77283 0.18009945 0.13670408 0.20025947 0.20333481 -197.77283 0 1517500 -197.77283 -197.77283 0.0077723177 -0.089098531 -0.062153582 0.17456907 -197.77283 0 1517600 -197.77283 -197.77283 -0.0047843112 -0.0077690973 0.0046754888 -0.011259325 -197.77283 0 1517700 -197.77283 -197.77283 1.4743875e-05 0.00013943731 -0.00015146488 5.6259197e-05 -197.77283 0 1517800 -197.77283 -197.77283 -1.6444967e-07 -1.6671823e-05 1.649464e-05 -3.1616648e-07 -197.77283 0 1517900 -197.77283 -197.77283 -5.2573749e-07 8.4583591e-07 -1.4790581e-06 -9.4399026e-07 -197.77283 0 1517999 -197.77283 -197.77283 -8.0850386e-09 -3.8005797e-09 -1.1787015e-08 -8.6675216e-09 -197.77283 0 Loop time of 13.416 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.772662381 -197.772831657 -197.772831657 Force two-norm initial, final = 0.171472 5.21852e-11 Force max component initial, final = 0.12569 3.78895e-11 Final line search alpha, max atom move = 1 3.78895e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 89.28 Neigh | 0.38314 | 0.38314 | 0.38314 | 0.0 | 2.86 Comm | 0.2624 | 0.2624 | 0.2624 | 0.0 | 1.96 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.01 Other | | 0.791 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 76 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 : 1517999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517999 -197.80267 -197.80267 -7.8216558 41.392421 -8.0983093 -56.759079 -197.80267 0 1518000 -197.8027 -197.8027 6.4035984 9.5159127 -0.75586105 10.450743 -197.8027 0 1518100 -197.80305 -197.80305 -0.18330213 -0.216606 -0.55450933 0.22120894 -197.80305 0 1518200 -197.80305 -197.80305 1.0248325 0.13443824 1.1170534 1.8230059 -197.80305 0 1518300 -197.80305 -197.80305 0.017032388 -0.03306884 -0.083926519 0.16809252 -197.80305 0 1518400 -197.80305 -197.80305 0.062704896 0.12668623 0.038693196 0.022735267 -197.80305 0 1518500 -197.80305 -197.80305 -0.0005128579 -0.0016250175 0.0016381648 -0.0015517211 -197.80305 0 1518564 -197.80305 -197.80305 0.0004085512 0.00054371109 -0.00077659914 0.0014585416 -197.80305 0 Loop time of 9.63371 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.802673037 -197.803054919 -197.803054919 Force two-norm initial, final = 0.231668 5.6084e-06 Force max component initial, final = 0.182443 4.68861e-06 Final line search alpha, max atom move = 1 4.68861e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6672 | 8.6672 | 8.6672 | 0.0 | 89.97 Neigh | 0.37993 | 0.37993 | 0.37993 | 0.0 | 3.94 Comm | 0.14426 | 0.14426 | 0.14426 | 0.0 | 1.50 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.01 Other | | 0.441 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 Neighbor list builds = 75 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 : 1518564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518564 -197.84068 -197.84068 -23.033899 42.63233 -13.981943 -97.752083 -197.84068 0 1518600 -197.84141 -197.84141 4.4801802 6.0152421 5.590082 1.8352166 -197.84141 0 1518700 -197.84146 -197.84146 0.94160732 3.4048996 2.3488346 -2.9289123 -197.84146 0 1518800 -197.84147 -197.84147 0.14860279 0.11977756 0.00047227718 0.32555852 -197.84147 0 1518900 -197.84147 -197.84147 -0.12045372 -0.0085038408 -0.20682568 -0.14603164 -197.84147 0 1519000 -197.84147 -197.84147 0.00025723407 -6.7006467e-05 -0.00039964687 0.0012383555 -197.84147 0 1519100 -197.84147 -197.84147 1.9110778e-05 1.7676696e-05 2.4880387e-05 1.4775251e-05 -197.84147 0 1519190 -197.84147 -197.84147 2.5090326e-06 2.6712823e-06 2.4632616e-06 2.3925539e-06 -197.84147 0 Loop time of 10.7238 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 = -197.840681523 -197.841465542 -197.841465542 Force two-norm initial, final = 0.351006 2.73483e-08 Force max component initial, final = 0.314188 8.58304e-09 Final line search alpha, max atom move = 1 8.58304e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2677 | 9.2677 | 9.2677 | 0.0 | 86.42 Neigh | 0.43128 | 0.43128 | 0.43128 | 0.0 | 4.02 Comm | 0.29108 | 0.29108 | 0.29108 | 0.0 | 2.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.01 Other | | 0.7323 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 1519190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519190 -197.88585 -197.88585 -19.823411 60.160871 -12.309266 -107.32184 -197.88585 0 1519200 -197.88666 -197.88666 53.608441 26.583992 67.531255 66.710076 -197.88666 0 1519300 -197.88701 -197.88701 1.0562804 5.075671 3.0571952 -4.9640251 -197.88701 0 1519400 -197.88704 -197.88704 -1.0680274 -1.5745314 -1.4583548 -0.17119618 -197.88704 0 1519500 -197.88704 -197.88704 -0.081831546 0.23108362 0.1843205 -0.66089876 -197.88704 0 1519600 -197.88704 -197.88704 0.30228014 0.062979569 0.21585102 0.62800985 -197.88704 0 1519700 -197.88704 -197.88704 0.050596912 -0.10699674 -0.13025698 0.38904446 -197.88704 0 1519800 -197.88704 -197.88704 -0.038843017 -0.15016713 -0.1039103 0.13754838 -197.88704 0 1519900 -197.88704 -197.88704 -0.11215731 0.026306436 -0.22896123 -0.13381713 -197.88704 0 1520000 -197.88704 -197.88704 -0.00066481736 -0.0070085101 0.007408506 -0.0023944479 -197.88704 0 1520077 -197.88704 -197.88704 4.8068906e-05 -0.00069718421 -0.0015220789 0.0023634698 -197.88704 0 Loop time of 15.667 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.88584692 -197.887041087 -197.887041087 Force two-norm initial, final = 0.403581 1.05813e-05 Force max component initial, final = 0.344888 7.59603e-06 Final line search alpha, max atom move = 1 7.59603e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 84.99 Neigh | 1.148 | 1.148 | 1.148 | 0.0 | 7.33 Comm | 0.35505 | 0.35505 | 0.35505 | 0.0 | 2.27 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.13 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.01 Other | | 0.8262 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 Neighbor list builds = 226 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520077 -197.93677 -197.93677 -22.156617 66.835303 -13.664246 -119.64091 -197.93677 0 1520100 -197.93789 -197.93789 -20.611791 -33.354844 -15.932196 -12.548331 -197.93789 0 1520200 -197.93805 -197.93805 0.61223445 1.0750358 0.65863046 0.10303705 -197.93805 0 1520300 -197.93806 -197.93806 0.151879 0.23464298 0.21967878 0.0013152441 -197.93806 0 1520400 -197.93806 -197.93806 -0.21467962 -0.025004261 -0.20961294 -0.40942165 -197.93806 0 1520500 -197.93806 -197.93806 -5.6257234e-05 -0.00099694006 0.00099283919 -0.00016467084 -197.93806 0 1520507 -197.93806 -197.93806 -5.9235923e-05 -0.00033035286 0.00014398403 8.6610568e-06 -197.93806 0 Loop time of 7.90661 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.936770934 -197.938060129 -197.938060129 Force two-norm initial, final = 0.449404 2.53121e-06 Force max component initial, final = 0.384382 1.0609e-06 Final line search alpha, max atom move = 1 1.0609e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5126 | 6.5126 | 6.5126 | 0.0 | 82.37 Neigh | 0.89861 | 0.89861 | 0.89861 | 0.0 | 11.37 Comm | 0.21301 | 0.21301 | 0.21301 | 0.0 | 2.69 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.01 Other | | 0.2813 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 172 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520507 -197.99 -197.99 -44.105987 50.842408 -21.412561 -161.74781 -197.99 0 1520600 -197.99181 -197.99181 -13.390771 -12.978624 -13.62736 -13.56633 -197.99181 0 1520700 -197.99187 -197.99187 -0.69473035 -0.86315092 -1.3670146 0.14597453 -197.99187 0 1520800 -197.99187 -197.99187 -0.55561747 0.23926718 -0.35985217 -1.5462674 -197.99187 0 1520900 -197.99188 -197.99188 0.5921439 0.76099394 0.46939428 0.54604349 -197.99188 0 1521000 -197.99188 -197.99188 -0.021443763 -0.043822981 -0.018850735 -0.0016575712 -197.99188 0 1521100 -197.99188 -197.99188 0.038063437 0.032870218 0.058731098 0.022588996 -197.99188 0 1521200 -197.99188 -197.99188 0.095038648 0.034750567 0.059318208 0.19104717 -197.99188 0 1521300 -197.99188 -197.99188 0.0031869148 0.0043093672 0.0035491805 0.0017021967 -197.99188 0 1521400 -197.99188 -197.99188 0.00034663342 -0.0017496442 -0.0035992051 0.0063887496 -197.99188 0 1521500 -197.99188 -197.99188 -0.00020987626 -0.00018424091 -0.00028111557 -0.00016427229 -197.99188 0 1521588 -197.99188 -197.99188 -5.1351225e-05 -4.5451159e-05 -5.6899108e-05 -5.1703407e-05 -197.99188 0 Loop time of 19.0476 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.990003171 -197.99187598 -197.99187598 Force two-norm initial, final = 0.555725 2.883e-07 Force max component initial, final = 0.519577 1.82738e-07 Final line search alpha, max atom move = 1 1.82738e-07 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.451 | 16.451 | 16.451 | 0.0 | 86.37 Neigh | 1.0429 | 1.0429 | 1.0429 | 0.0 | 5.48 Comm | 0.46812 | 0.46812 | 0.46812 | 0.0 | 2.46 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.23 Other | | 1.043 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23233 ave 23233 max 23233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23233 Ave neighs/atom = 200.284 Neighbor list builds = 246 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521588 -198.0435 -198.0435 -31.815538 66.886467 -25.598716 -136.73436 -198.0435 0 1521600 -198.04468 -198.04468 -11.495303 -6.7945293 -8.8133797 -18.878 -198.04468 0 1521700 -198.04509 -198.04509 -8.0168351 -10.230822 -10.65089 -3.1687932 -198.04509 0 1521800 -198.04514 -198.04514 -2.038147 -0.46380073 -0.27939105 -5.3712491 -198.04514 0 1521900 -198.04516 -198.04516 -0.91832725 -0.45296761 -0.41848443 -1.8835297 -198.04516 0 1522000 -198.04517 -198.04517 -0.84546212 -0.69513093 -0.51355495 -1.3277005 -198.04517 0 1522100 -198.04517 -198.04517 0.16293553 0.36303197 -0.37492179 0.5006964 -198.04517 0 1522200 -198.04517 -198.04517 -0.052721134 -0.17105077 -0.068179363 0.08106673 -198.04517 0 1522300 -198.04517 -198.04517 0.012157304 0.0098617197 0.013276055 0.013334138 -198.04517 0 1522400 -198.04517 -198.04517 -5.5330269e-05 -0.00028525673 -0.00023032891 0.00034959484 -198.04517 0 1522500 -198.04517 -198.04517 1.2655262e-06 1.0259739e-05 -1.7669689e-05 1.1206529e-05 -198.04517 0 1522600 -198.04517 -198.04517 1.2066138e-06 1.2556417e-06 1.5575833e-06 8.0661654e-07 -198.04517 0 1522700 -198.04517 -198.04517 9.0271883e-07 7.7240724e-07 1.0603849e-06 8.7536432e-07 -198.04517 0 1522800 -198.04517 -198.04517 -4.6166221e-09 2.3121954e-09 -2.0177439e-08 4.0153777e-09 -198.04517 0 1522850 -198.04517 -198.04517 9.6187505e-10 1.5547414e-09 -1.5303295e-12 1.3324141e-09 -198.04517 0 Loop time of 23.309 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.043495658 -198.04516769 -198.04516769 Force two-norm initial, final = 0.502568 7.41221e-12 Force max component initial, final = 0.439072 4.98942e-12 Final line search alpha, max atom move = 1 4.98942e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 81.61 Neigh | 2.2532 | 2.2532 | 2.2532 | 0.0 | 9.67 Comm | 0.57532 | 0.57532 | 0.57532 | 0.0 | 2.47 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.10 Other | | 1.435 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 492 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522850 -198.09234 -198.09234 -17.675106 65.083306 -9.3796471 -108.72898 -198.09234 0 1522900 -198.09339 -198.09339 -3.6131862 -3.6736304 -13.587839 6.4219107 -198.09339 0 1523000 -198.09353 -198.09353 3.3899485 2.0294446 0.36325439 7.7771466 -198.09353 0 1523100 -198.09355 -198.09355 1.3671417 1.23492 1.7619353 1.1045697 -198.09355 0 1523200 -198.09356 -198.09356 -0.74342065 -0.79320067 -2.3164785 0.8794172 -198.09356 0 1523300 -198.09356 -198.09356 -0.016614222 -0.039534016 -0.010013729 -0.00029492252 -198.09356 0 1523400 -198.09356 -198.09356 -0.013213145 -0.034328571 0.0040991731 -0.0094100377 -198.09356 0 1523500 -198.09356 -198.09356 -0.0091974155 -0.0063981123 -0.0017592147 -0.01943492 -198.09356 0 1523600 -198.09356 -198.09356 0.0050974892 0.00019143702 0.0099460003 0.0051550304 -198.09356 0 1523700 -198.09356 -198.09356 3.6745172e-06 4.2867641e-06 3.4910123e-06 3.2457751e-06 -198.09356 0 1523777 -198.09356 -198.09356 5.2488894e-08 6.0116397e-08 7.7176888e-08 2.0173397e-08 -198.09356 0 Loop time of 16.8089 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.09234002 -198.09355983 -198.09355983 Force two-norm initial, final = 0.414389 1.48766e-09 Force max component initial, final = 0.349047 3.35681e-10 Final line search alpha, max atom move = 0.5 1.6784e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 83.46 Neigh | 1.4033 | 1.4033 | 1.4033 | 0.0 | 8.35 Comm | 0.31981 | 0.31981 | 0.31981 | 0.0 | 1.90 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0019121 | 0.0019121 | 0.0019121 | 0.0 | 0.01 Other | | 1.055 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 284 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523777 -198.13198 -198.13198 -16.741729 48.490625 -9.7263864 -88.989427 -198.13198 0 1523800 -198.13266 -198.13266 -0.53584784 -0.41702618 0.29762557 -1.4881429 -198.13266 0 1523900 -198.13275 -198.13275 -0.36827986 2.6330051 2.8180759 -6.5559206 -198.13275 0 1524000 -198.13275 -198.13275 -0.65248149 -1.059401 -0.49855534 -0.3994881 -198.13275 0 1524100 -198.13276 -198.13276 0.083173971 0.10560129 0.10411576 0.039804868 -198.13276 0 1524200 -198.13276 -198.13276 0.0014222105 0.00077246712 0.0014464792 0.0020476851 -198.13276 0 1524300 -198.13276 -198.13276 -0.00052268858 -0.0006403168 -0.00015773115 -0.00077001779 -198.13276 0 1524400 -198.13276 -198.13276 1.2566725e-05 7.6804158e-06 2.0416325e-05 9.6034334e-06 -198.13276 0 1524500 -198.13276 -198.13276 -4.2927365e-08 -5.060887e-08 -3.9453678e-07 3.1636355e-07 -198.13276 0 1524600 -198.13276 -198.13276 2.0815632e-08 3.9105181e-09 2.5562406e-08 3.2973973e-08 -198.13276 0 1524700 -198.13276 -198.13276 2.1126754e-09 2.8472386e-09 7.0066948e-09 -3.5159073e-09 -198.13276 0 1524794 -198.13276 -198.13276 -4.003546e-12 4.8770713e-11 9.3158675e-11 -1.5394003e-10 -198.13276 0 Loop time of 17.3749 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131983804 -198.132755241 -198.132755241 Force two-norm initial, final = 0.33222 9.77779e-13 Force max component initial, final = 0.285626 4.9417e-13 Final line search alpha, max atom move = 1 4.9417e-13 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 88.51 Neigh | 0.57382 | 0.57382 | 0.57382 | 0.0 | 3.30 Comm | 0.30106 | 0.30106 | 0.30106 | 0.0 | 1.73 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 1.119 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524794 -198.15842 -198.15842 -20.120466 27.69332 -7.1705223 -80.884194 -198.15842 0 1524800 -198.15869 -198.15869 -6.8054009 -5.6774147 -13.040253 -1.6985349 -198.15869 0 1524900 -198.1589 -198.1589 -0.54209263 -0.14361368 -0.26948068 -1.2131835 -198.1589 0 1525000 -198.1589 -198.1589 0.074514304 0.37414079 0.386013 -0.53661088 -198.1589 0 1525100 -198.15891 -198.15891 -0.85770233 -0.4921464 -0.52057283 -1.5603878 -198.15891 0 1525200 -198.15891 -198.15891 -0.084090871 -0.12854875 -0.056592196 -0.067131665 -198.15891 0 1525300 -198.15891 -198.15891 0.028120612 0.01578783 0.034722676 0.033851329 -198.15891 0 1525329 -198.15891 -198.15891 0.00016100462 -7.2388041e-05 -0.00019163452 0.00074703642 -198.15891 0 Loop time of 9.26384 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158423592 -198.158911014 -198.158911014 Force two-norm initial, final = 0.278608 5.63759e-06 Force max component initial, final = 0.259582 2.39773e-06 Final line search alpha, max atom move = 1 2.39773e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0325 | 8.0325 | 8.0325 | 0.0 | 86.71 Neigh | 0.36107 | 0.36107 | 0.36107 | 0.0 | 3.90 Comm | 0.31047 | 0.31047 | 0.31047 | 0.0 | 3.35 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.01 Other | | 0.5586 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23263 ave 23263 max 23263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23263 Ave neighs/atom = 200.543 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525329 -198.16913 -198.16913 1.726912 20.03897 3.6058874 -18.464121 -198.16913 0 1525400 -198.16919 -198.16919 -1.3150728 -1.302482 -2.6950839 0.0523474 -198.16919 0 1525500 -198.16919 -198.16919 -0.41865533 -1.4085063 -0.31051511 0.4630554 -198.16919 0 1525600 -198.16919 -198.16919 0.06834255 0.024702472 0.18965921 -0.0093340336 -198.16919 0 1525700 -198.16919 -198.16919 0.0012426832 0.025681661 -0.027105304 0.0051516925 -198.16919 0 1525800 -198.16919 -198.16919 0.00013634045 0.00019341352 0.00014547721 7.0130613e-05 -198.16919 0 1525830 -198.16919 -198.16919 9.1104662e-07 -1.507396e-06 6.9062362e-06 -2.6657004e-06 -198.16919 0 Loop time of 8.45157 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169131056 -198.169194787 -198.169194787 Force two-norm initial, final = 0.0898933 1.20911e-07 Force max component initial, final = 0.0643028 3.07713e-08 Final line search alpha, max atom move = 1 3.07713e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7443 | 7.7443 | 7.7443 | 0.0 | 91.63 Neigh | 0.16964 | 0.16964 | 0.16964 | 0.0 | 2.01 Comm | 0.081754 | 0.081754 | 0.081754 | 0.0 | 0.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.01 Other | | 0.4548 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 1525830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525830 -198.16272 -198.16272 8.911331 -1.8627884 9.0612505 19.535531 -198.16272 0 1525900 -198.16275 -198.16275 0.18370663 0.31455129 0.29865853 -0.062089941 -198.16275 0 1526000 -198.16275 -198.16275 0.019601959 -0.0011878841 -0.058992979 0.11898674 -198.16275 0 1526100 -198.16275 -198.16275 -0.0099331084 0.0084565233 0.03616815 -0.074423999 -198.16275 0 1526200 -198.16275 -198.16275 1.1364373e-05 0.00010102445 -4.815011e-05 -1.8781222e-05 -198.16275 0 1526300 -198.16275 -198.16275 1.6234663e-05 1.5827938e-05 1.637533e-05 1.6500721e-05 -198.16275 0 1526400 -198.16275 -198.16275 2.9098558e-09 6.3903176e-09 7.9818003e-09 -5.6425503e-09 -198.16275 0 1526500 -198.16275 -198.16275 8.301435e-10 9.575421e-10 3.0797393e-09 -1.5468509e-09 -198.16275 0 1526515 -198.16275 -198.16275 -1.1851298e-10 -2.8615166e-10 -5.641643e-10 4.9477702e-10 -198.16275 0 Loop time of 11.3417 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.162715255 -198.162750516 -198.162750516 Force two-norm initial, final = 0.0704798 4.32341e-12 Force max component initial, final = 0.0626879 1.81039e-12 Final line search alpha, max atom move = 1 1.81039e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 92.83 Neigh | 0.074208 | 0.074208 | 0.074208 | 0.0 | 0.65 Comm | 0.17927 | 0.17927 | 0.17927 | 0.0 | 1.58 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.19 Other | | 0.537 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1526515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526515 -198.14016 -198.14016 9.8050988 -31.216407 10.613403 50.018301 -198.14016 0 1526600 -198.14041 -198.14041 0.72316718 0.91661093 0.85200678 0.40088382 -198.14041 0 1526700 -198.14042 -198.14042 -0.16907287 -0.17703343 -0.4465795 0.11639433 -198.14042 0 1526800 -198.14042 -198.14042 -0.023625148 -0.019905989 -0.0090173041 -0.04195215 -198.14042 0 1526900 -198.14042 -198.14042 0.0023656953 0.0010227089 -0.00023381012 0.0063081872 -198.14042 0 1527000 -198.14042 -198.14042 -6.5843048e-05 -0.00049681001 -0.00027904443 0.0005783253 -198.14042 0 1527100 -198.14042 -198.14042 1.1742084e-06 -8.6619781e-06 -1.0570143e-05 2.2754747e-05 -198.14042 0 1527200 -198.14042 -198.14042 -9.9426953e-07 1.1622309e-06 -2.8710626e-06 -1.2739769e-06 -198.14042 0 1527300 -198.14042 -198.14042 8.9394266e-08 2.43155e-07 1.7879045e-07 -1.5376266e-07 -198.14042 0 1527381 -198.14042 -198.14042 8.7314465e-10 2.0324342e-09 -1.1632092e-09 1.7502089e-09 -198.14042 0 Loop time of 14.4707 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 = -198.140156969 -198.140417326 -198.140417326 Force two-norm initial, final = 0.19547 2.89126e-11 Force max component initial, final = 0.160513 6.6834e-12 Final line search alpha, max atom move = 1 6.6834e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.025 | 13.025 | 13.025 | 0.0 | 90.01 Neigh | 0.29574 | 0.29574 | 0.29574 | 0.0 | 2.04 Comm | 0.29617 | 0.29617 | 0.29617 | 0.0 | 2.05 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.022229 | 0.022229 | 0.022229 | 0.0 | 0.15 Other | | 0.8314 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 1527381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527381 -198.10353 -198.10353 22.226022 -48.82089 26.863634 88.635321 -198.10353 0 1527400 -198.10416 -198.10416 -4.5619178 -3.9012269 -8.8260785 -0.95844797 -198.10416 0 1527500 -198.10425 -198.10425 -1.0308446 -0.4732782 -0.15502636 -2.4642292 -198.10425 0 1527600 -198.10426 -198.10426 0.19509804 0.1494046 0.15533196 0.28055756 -198.10426 0 1527700 -198.10426 -198.10426 -0.20348188 -0.54935774 -0.37137927 0.31029139 -198.10426 0 1527800 -198.10426 -198.10426 -0.056613293 -0.052418702 -0.1788957 0.061474523 -198.10426 0 1527900 -198.10426 -198.10426 -0.027475529 -0.013754925 0.063032566 -0.13170423 -198.10426 0 1528000 -198.10426 -198.10426 -0.021385249 -0.085919015 -0.063551517 0.085314786 -198.10426 0 1528100 -198.10426 -198.10426 0.011676689 0.0071363226 0.012509256 0.015384488 -198.10426 0 1528200 -198.10426 -198.10426 -0.013464054 -0.035342798 -0.0030977017 -0.0019516631 -198.10426 0 1528260 -198.10426 -198.10426 2.5072645e-05 -0.00010859436 5.2878519e-05 0.00013093378 -198.10426 0 Loop time of 15.0337 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103534956 -198.104260173 -198.104260173 Force two-norm initial, final = 0.340927 2.89848e-06 Force max component initial, final = 0.284457 7.7915e-07 Final line search alpha, max atom move = 1 7.7915e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 88.74 Neigh | 0.50063 | 0.50063 | 0.50063 | 0.0 | 3.33 Comm | 0.16646 | 0.16646 | 0.16646 | 0.0 | 1.11 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.022208 | 0.022208 | 0.022208 | 0.0 | 0.15 Other | | 1.003 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528260 -198.05716 -198.05716 17.726641 -73.943356 21.479291 105.64399 -198.05716 0 1528300 -198.05817 -198.05817 2.9680884 2.1611086 -4.8451385 11.588295 -198.05817 0 1528400 -198.05822 -198.05822 -0.034416659 0.20288514 0.00064799033 -0.3067831 -198.05822 0 1528500 -198.05822 -198.05822 -0.097273799 -0.42732195 0.36045172 -0.22495117 -198.05822 0 1528600 -198.05822 -198.05822 0.12135179 0.0039461772 -0.13117551 0.4912847 -198.05822 0 1528700 -198.05823 -198.05823 -0.00019823892 -0.0052396917 0.031514163 -0.026869188 -198.05823 0 1528800 -198.05823 -198.05823 -0.00062753296 -0.0013113604 0.0048218335 -0.005393072 -198.05823 0 1528900 -198.05823 -198.05823 0.0035119931 0.0049244263 -0.0050543429 0.010665896 -198.05823 0 1529000 -198.05823 -198.05823 0.00059213408 0.0012317652 0.0010719781 -0.00052734101 -198.05823 0 1529100 -198.05823 -198.05823 3.3812119e-07 4.1306696e-07 4.0080626e-06 -3.406766e-06 -198.05823 0 1529200 -198.05823 -198.05823 -3.3096901e-07 -4.1915972e-07 8.5715839e-07 -1.4309057e-06 -198.05823 0 1529300 -198.05823 -198.05823 4.5730006e-09 1.8198801e-08 7.4439052e-09 -1.1923705e-08 -198.05823 0 1529400 -198.05823 -198.05823 -2.4381298e-10 -1.985748e-09 -2.9785196e-09 4.2328287e-09 -198.05823 0 1529464 -198.05823 -198.05823 5.875026e-11 -2.3577256e-10 -3.353105e-10 7.4733384e-10 -198.05823 0 Loop time of 20.086 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.057159974 -198.05822556 -198.05822556 Force two-norm initial, final = 0.425669 3.09444e-12 Force max component initial, final = 0.339091 2.39837e-12 Final line search alpha, max atom move = 1 2.39837e-12 Iterations, force evaluations = 1204 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.402 | 18.402 | 18.402 | 0.0 | 91.62 Neigh | 0.27015 | 0.27015 | 0.27015 | 0.0 | 1.34 Comm | 0.46535 | 0.46535 | 0.46535 | 0.0 | 2.32 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.11 Other | | 0.9255 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1529464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529464 -198.00556 -198.00556 17.128892 -77.427619 13.851427 114.96287 -198.00556 0 1529500 -198.00674 -198.00674 -0.48648876 -0.0031418136 -0.37730638 -1.0790181 -198.00674 0 1529600 -198.00682 -198.00682 0.12911317 -0.13517439 0.086821125 0.43569279 -198.00682 0 1529700 -198.00682 -198.00682 -0.019032402 -0.0042156171 -0.050206978 -0.0026746125 -198.00682 0 1529800 -198.00682 -198.00682 0.040903466 -0.18768486 0.402068 -0.091672751 -198.00682 0 1529900 -198.00682 -198.00682 -0.0061310988 0.026752173 -0.0025168222 -0.042628647 -198.00682 0 1530000 -198.00682 -198.00682 -0.00030472221 0.0002418739 -7.6956365e-05 -0.0010790842 -198.00682 0 1530100 -198.00682 -198.00682 -1.2398496e-06 -9.576999e-07 -2.1811377e-06 -5.8071133e-07 -198.00682 0 1530200 -198.00682 -198.00682 5.3351209e-09 -1.6088618e-07 -3.7605485e-08 2.1449703e-07 -198.00682 0 1530205 -198.00682 -198.00682 -5.8962637e-08 -7.9919769e-08 -2.9720581e-08 -6.7247561e-08 -198.00682 0 Loop time of 12.6007 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.005555114 -198.006817789 -198.006817789 Force two-norm initial, final = 0.454339 1.74716e-09 Force max component initial, final = 0.369052 4.75365e-10 Final line search alpha, max atom move = 0.5 2.37682e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 89.57 Neigh | 0.3804 | 0.3804 | 0.3804 | 0.0 | 3.02 Comm | 0.20233 | 0.20233 | 0.20233 | 0.0 | 1.61 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.7294 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 1530205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530205 -198.04033 -198.04033 -15.026393 1.6542982 31.138563 -77.87204 -198.04033 0 1530300 -198.04085 -198.04085 4.7280333 7.2048889 4.2299441 2.7492669 -198.04085 0 1530400 -198.04088 -198.04088 -2.4865918 -2.0290135 -0.19022275 -5.2405391 -198.04088 0 1530500 -198.04088 -198.04088 0.038239709 -0.041618789 -0.15895209 0.31529001 -198.04088 0 1530600 -198.04088 -198.04088 0.0022645448 -0.016981618 0.0028647867 0.020910466 -198.04088 0 1530700 -198.04088 -198.04088 -0.10277568 -0.11680266 -0.074686541 -0.11683785 -198.04088 0 1530800 -198.04088 -198.04088 0.0060342614 0.0028810999 0.020840249 -0.0056185647 -198.04088 0 1530900 -198.04088 -198.04088 0.00019030576 -0.00085844786 0.00027613802 0.0011532271 -198.04088 0 1531000 -198.04088 -198.04088 -2.7419452e-06 -2.2469549e-06 -3.1043434e-06 -2.8745374e-06 -198.04088 0 1531055 -198.04088 -198.04088 1.7733493e-08 -1.2676124e-07 1.8750761e-07 -7.5458941e-09 -198.04088 0 Loop time of 15.127 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.040334859 -198.040884435 -198.040884435 Force two-norm initial, final = 0.27419 9.81852e-10 Force max component initial, final = 0.250014 6.01871e-10 Final line search alpha, max atom move = 1 6.01871e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.893 | 12.893 | 12.893 | 0.0 | 85.23 Neigh | 0.99665 | 0.99665 | 0.99665 | 0.0 | 6.59 Comm | 0.38162 | 0.38162 | 0.38162 | 0.0 | 2.52 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 0.8533 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 226 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531055 -197.99049 -197.99049 19.208558 -79.60935 26.249131 110.98589 -197.99049 0 1531100 -197.9916 -197.9916 0.68379523 0.59870791 2.8692696 -1.4165918 -197.9916 0 1531200 -197.99166 -197.99166 -0.90685596 -0.65669897 -1.5537753 -0.51009363 -197.99166 0 1531300 -197.99166 -197.99166 0.057655638 0.076226167 -0.38754345 0.4842842 -197.99166 0 1531400 -197.99166 -197.99166 -0.26085187 -0.1293661 -0.44139481 -0.21179469 -197.99166 0 1531500 -197.99166 -197.99166 -0.0028102949 -0.0048122822 -0.0046248866 0.0010062841 -197.99166 0 1531553 -197.99166 -197.99166 0.0039580818 0.0049538044 0.0053648997 0.0015555414 -197.99166 0 Loop time of 8.84946 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.990491761 -197.99166431 -197.99166431 Force two-norm initial, final = 0.453158 2.45532e-05 Force max component initial, final = 0.356291 1.72222e-05 Final line search alpha, max atom move = 1 1.72222e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7189 | 7.7189 | 7.7189 | 0.0 | 87.22 Neigh | 0.50587 | 0.50587 | 0.50587 | 0.0 | 5.72 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 2.36 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.01 Other | | 0.4143 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1531553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531553 -197.94271 -197.94271 24.625187 -67.729821 25.748769 115.85661 -197.94271 0 1531600 -197.94381 -197.94381 2.8498493 5.7349936 -1.113181 3.9277352 -197.94381 0 1531700 -197.94389 -197.94389 -0.19774842 -0.95708447 -0.33437778 0.698217 -197.94389 0 1531800 -197.94389 -197.94389 -1.6549593e-05 -0.020556551 0.27770016 -0.25719326 -197.94389 0 1531900 -197.94389 -197.94389 0.0037905009 -0.25739573 -0.038840867 0.3076081 -197.94389 0 1532000 -197.94389 -197.94389 0.070891894 -0.010023924 0.087486403 0.1352132 -197.94389 0 1532100 -197.94389 -197.94389 -0.00026728927 0.0022910226 -0.0025161429 -0.00057674748 -197.94389 0 1532200 -197.94389 -197.94389 -0.0003198276 -0.0067009945 0.0071078251 -0.0013663133 -197.94389 0 1532300 -197.94389 -197.94389 0.00050089129 -9.6385367e-05 -0.00029745023 0.0018965095 -197.94389 0 1532400 -197.94389 -197.94389 -4.606714e-06 -7.2400923e-06 -1.1486222e-05 4.906172e-06 -197.94389 0 1532500 -197.94389 -197.94389 -2.4787381e-09 -3.8769966e-09 7.8929173e-10 -4.3485095e-09 -197.94389 0 1532551 -197.94389 -197.94389 1.0035366e-09 -2.088451e-10 2.0573393e-09 1.1621157e-09 -197.94389 0 Loop time of 17.0254 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.942712243 -197.943887776 -197.943887776 Force two-norm initial, final = 0.445434 9.84093e-12 Force max component initial, final = 0.371977 6.60566e-12 Final line search alpha, max atom move = 1 6.60566e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.362 | 15.362 | 15.362 | 0.0 | 90.23 Neigh | 0.51779 | 0.51779 | 0.51779 | 0.0 | 3.04 Comm | 0.34375 | 0.34375 | 0.34375 | 0.0 | 2.02 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.01 Other | | 0.7999 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 1532551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532551 -197.89941 -197.89941 25.776401 -56.15047 21.462059 112.01761 -197.89941 0 1532600 -197.90036 -197.90036 1.2054159 2.3205041 1.3797382 -0.083994615 -197.90036 0 1532700 -197.90043 -197.90043 0.10804207 0.32113771 -0.81071805 0.81370654 -197.90043 0 1532800 -197.90043 -197.90043 0.32774869 -0.41855343 0.44524395 0.95655555 -197.90043 0 1532900 -197.90043 -197.90043 -0.0026672868 -0.0042778854 -0.03261269 0.028888714 -197.90043 0 1533000 -197.90043 -197.90043 2.1096934e-05 -2.2149209e-05 4.9131117e-05 3.6308893e-05 -197.90043 0 1533100 -197.90043 -197.90043 4.7055725e-05 8.0150272e-05 0.00010013168 -3.9114779e-05 -197.90043 0 1533188 -197.90043 -197.90043 7.3001885e-08 1.6543424e-07 2.3757239e-07 -1.8400098e-07 -197.90043 0 Loop time of 10.9889 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.899408087 -197.90042883 -197.90042883 Force two-norm initial, final = 0.414332 1.87425e-09 Force max component initial, final = 0.359712 7.62951e-10 Final line search alpha, max atom move = 1 7.62951e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5829 | 9.5829 | 9.5829 | 0.0 | 87.21 Neigh | 0.48426 | 0.48426 | 0.48426 | 0.0 | 4.41 Comm | 0.30077 | 0.30077 | 0.30077 | 0.0 | 2.74 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.20 Other | | 0.5991 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533188 -197.86282 -197.86282 25.900955 -51.940288 18.572444 111.07071 -197.86282 0 1533200 -197.86341 -197.86341 0.97526546 0.36615423 4.0232139 -1.4635717 -197.86341 0 1533300 -197.86362 -197.86362 -0.046685495 2.3483648 2.6139891 -5.1024104 -197.86362 0 1533400 -197.86364 -197.86364 0.32229213 0.29835522 0.23899241 0.42952877 -197.86364 0 1533500 -197.86364 -197.86364 -0.090153851 -0.055948538 -0.055404673 -0.15910834 -197.86364 0 1533600 -197.86364 -197.86364 -0.074030163 -0.34071012 0.0048932332 0.11372639 -197.86364 0 1533700 -197.86364 -197.86364 -0.0033000322 0.0022960155 -0.018706597 0.0065104845 -197.86364 0 1533800 -197.86364 -197.86364 -0.0044446879 -0.0064620851 0.0036264398 -0.010498419 -197.86364 0 1533900 -197.86364 -197.86364 -7.2176569e-05 -0.0011075776 -0.0039557932 0.0048468411 -197.86364 0 1534000 -197.86364 -197.86364 8.7348911e-05 8.0278757e-05 7.5157977e-05 0.00010661 -197.86364 0 1534100 -197.86364 -197.86364 9.2744647e-09 -1.1679597e-08 3.7189001e-08 2.3139909e-09 -197.86364 0 1534175 -197.86364 -197.86364 -6.0836924e-09 -2.4292938e-09 -4.6005566e-09 -1.1221227e-08 -197.86364 0 Loop time of 17.0764 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.862815662 -197.863638513 -197.863638513 Force two-norm initial, final = 0.402884 4.02393e-11 Force max component initial, final = 0.356735 3.60362e-11 Final line search alpha, max atom move = 1 3.60362e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.076 | 15.076 | 15.076 | 0.0 | 88.28 Neigh | 0.72693 | 0.72693 | 0.72693 | 0.0 | 4.26 Comm | 0.44157 | 0.44157 | 0.44157 | 0.0 | 2.59 Output | 0.01667 | 0.01667 | 0.01667 | 0.0 | 0.10 Modify | 0.0019763 | 0.0019763 | 0.0019763 | 0.0 | 0.01 Other | | 0.8137 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 173 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534175 -197.83505 -197.83505 27.911124 -33.240061 20.358605 96.614828 -197.83505 0 1534200 -197.83555 -197.83555 13.608648 21.293229 5.8432192 13.689496 -197.83555 0 1534300 -197.83562 -197.83562 -1.0531392 -1.8184253 -2.6110201 1.2700276 -197.83562 0 1534400 -197.83564 -197.83564 0.32648046 -0.32737515 -0.070806992 1.3776235 -197.83564 0 1534500 -197.83564 -197.83564 0.27658558 0.25099115 0.39153952 0.18722607 -197.83564 0 1534600 -197.83564 -197.83564 -0.16556208 -0.23812878 0.014085602 -0.27264306 -197.83564 0 1534700 -197.83564 -197.83564 0.025441725 -0.059514212 -0.028656047 0.16449543 -197.83564 0 1534800 -197.83564 -197.83564 0.082748855 0.10397978 0.067209011 0.077057773 -197.83564 0 1534900 -197.83564 -197.83564 -0.025746308 0.044240062 -0.078234249 -0.043244737 -197.83564 0 1535000 -197.83564 -197.83564 3.58834e-05 0.00014514175 -4.6197455e-05 8.7058998e-06 -197.83564 0 1535100 -197.83564 -197.83564 -5.4018235e-08 -3.239456e-07 4.7440824e-08 1.1445007e-07 -197.83564 0 1535191 -197.83564 -197.83564 2.6534683e-08 3.2800177e-08 -1.8583629e-08 6.53875e-08 -197.83564 0 Loop time of 17.5373 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.83505458 -197.835641196 -197.835641196 Force two-norm initial, final = 0.338107 2.42748e-10 Force max component initial, final = 0.310361 2.10036e-10 Final line search alpha, max atom move = 1 2.10036e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.269 | 15.269 | 15.269 | 0.0 | 87.07 Neigh | 0.84552 | 0.84552 | 0.84552 | 0.0 | 4.82 Comm | 0.39819 | 0.39819 | 0.39819 | 0.0 | 2.27 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.12 Modify | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.13 Other | | 0.9811 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535191 -197.81833 -197.81833 16.416614 -31.736428 17.650003 63.336266 -197.81833 0 1535200 -197.81849 -197.81849 5.8220007 6.4960116 8.7070475 2.262943 -197.81849 0 1535300 -197.81857 -197.81857 1.7094653 1.2638889 0.72097972 3.1435274 -197.81857 0 1535400 -197.81857 -197.81857 -0.31248862 -0.35698183 -0.33696902 -0.24351502 -197.81857 0 1535500 -197.81857 -197.81857 -0.11155722 -0.0078091658 -0.042782851 -0.28407965 -197.81857 0 1535600 -197.81857 -197.81857 0.018568366 0.034247743 -0.077170694 0.098628049 -197.81857 0 1535700 -197.81857 -197.81857 -0.0065590564 -0.047674048 -0.0067066019 0.034703481 -197.81857 0 1535800 -197.81857 -197.81857 0.00015126827 -0.032104817 0.019143731 0.013414891 -197.81857 0 1535900 -197.81857 -197.81857 -0.015913525 0.018758332 -0.06975606 0.0032571527 -197.81857 0 1536000 -197.81857 -197.81857 -0.0042654634 -0.004694253 -0.0035161009 -0.0045860362 -197.81857 0 1536100 -197.81857 -197.81857 -1.1268893e-05 -9.6448505e-06 -8.6160008e-06 -1.5545829e-05 -197.81857 0 1536200 -197.81857 -197.81857 -2.5415991e-07 4.1482496e-08 -1.4885109e-07 -6.5511115e-07 -197.81857 0 1536266 -197.81857 -197.81857 -4.6639753e-09 -7.4883399e-09 -2.3426591e-09 -4.1609268e-09 -197.81857 0 Loop time of 18.1047 on 1 procs for 1075 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.818326861 -197.818572118 -197.818572118 Force two-norm initial, final = 0.236675 1.41147e-10 Force max component initial, final = 0.2035 3.68023e-11 Final line search alpha, max atom move = 1 3.68023e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.644 | 16.644 | 16.644 | 0.0 | 91.93 Neigh | 0.36937 | 0.36937 | 0.36937 | 0.0 | 2.04 Comm | 0.32618 | 0.32618 | 0.32618 | 0.0 | 1.80 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.11 Modify | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.12 Other | | 0.7216 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1536266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536266 -197.81244 -197.81244 5.1511456 -6.4165574 3.405981 18.464013 -197.81244 0 1536300 -197.81248 -197.81248 -1.1507198 -0.82060992 -0.30797741 -2.3235721 -197.81248 0 1536400 -197.81249 -197.81249 -0.076274077 1.814545 -0.94719395 -1.0961733 -197.81249 0 1536500 -197.81249 -197.81249 -0.5719539 -0.50955336 -0.7473172 -0.45899114 -197.81249 0 1536600 -197.81249 -197.81249 0.13670921 0.05963976 0.022661036 0.32782684 -197.81249 0 1536700 -197.81249 -197.81249 0.0017056673 0.0052957191 -0.00064369357 0.00046497624 -197.81249 0 1536800 -197.81249 -197.81249 -0.00018726763 -0.00025679766 -0.00018291072 -0.00012209451 -197.81249 0 1536900 -197.81249 -197.81249 -1.2246621e-08 -3.4856031e-06 4.1208689e-06 -6.7200564e-07 -197.81249 0 1537000 -197.81249 -197.81249 4.2035729e-07 -4.6869877e-08 8.6295224e-07 4.449895e-07 -197.81249 0 1537053 -197.81249 -197.81249 -7.4139053e-08 -1.5002965e-07 2.3892417e-09 -7.4776747e-08 -197.81249 0 Loop time of 13.3213 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.812435815 -197.812493689 -197.812493689 Force two-norm initial, final = 0.0652281 5.39637e-10 Force max component initial, final = 0.059333 4.8216e-10 Final line search alpha, max atom move = 1 4.8216e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 89.16 Neigh | 0.2882 | 0.2882 | 0.2882 | 0.0 | 2.16 Comm | 0.31792 | 0.31792 | 0.31792 | 0.0 | 2.39 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.01 Other | | 0.8355 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 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 : 1537053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537053 -197.8163 -197.8163 0.94973516 4.6969274 -1.6491697 -0.19855222 -197.8163 0 1537100 -197.81631 -197.81631 -0.0349595 -0.071724778 0.096477947 -0.12963167 -197.81631 0 1537200 -197.81631 -197.81631 -0.0044756615 0.017316615 -0.035419887 0.0046762884 -197.81631 0 1537300 -197.81631 -197.81631 -0.00083452907 -0.00039181975 -0.00092932457 -0.0011824429 -197.81631 0 1537330 -197.81631 -197.81631 -0.00028508992 -0.003294968 0.0029496681 -0.00050996988 -197.81631 0 Loop time of 4.56257 on 1 procs for 277 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.816300854 -197.816306122 -197.816306122 Force two-norm initial, final = 0.0174435 1.44293e-05 Force max component initial, final = 0.0150944 1.05888e-05 Final line search alpha, max atom move = 1 1.05888e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1387 | 4.1387 | 4.1387 | 0.0 | 90.71 Neigh | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.04 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 2.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.01 Other | | 0.3053 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1537330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537330 -197.83052 -197.83052 -9.7670891 15.270985 -18.721702 -25.850549 -197.83052 0 1537400 -197.83061 -197.83061 -2.8186791 -2.3281437 -2.5036015 -3.6242921 -197.83061 0 1537500 -197.83061 -197.83061 -0.77492002 -1.6568705 -1.6883416 1.0204521 -197.83061 0 1537600 -197.83061 -197.83061 0.050616523 -0.040592691 -0.02691843 0.21936069 -197.83061 0 1537700 -197.83061 -197.83061 0.0056208979 0.10605919 0.058872585 -0.14806908 -197.83061 0 1537800 -197.83061 -197.83061 -0.041909786 -0.11292769 -0.021627297 0.0088256303 -197.83061 0 1537900 -197.83061 -197.83061 0.00052874553 0.00038367744 -0.00878599 0.0099885492 -197.83061 0 1538000 -197.83061 -197.83061 -2.3403946e-06 3.8391307e-05 3.174855e-05 -7.7161041e-05 -197.83061 0 1538100 -197.83061 -197.83061 1.7391683e-08 6.1576838e-06 -3.2231382e-06 -2.8823706e-06 -197.83061 0 1538200 -197.83061 -197.83061 2.6465757e-09 9.6325589e-09 3.0071025e-09 -4.6999343e-09 -197.83061 0 1538241 -197.83061 -197.83061 -3.8620314e-09 1.7250437e-09 -5.6669453e-09 -7.6441925e-09 -197.83061 0 Loop time of 15.3161 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.830522381 -197.830613361 -197.830613361 Force two-norm initial, final = 0.115745 3.149e-11 Force max component initial, final = 0.0830757 2.45658e-11 Final line search alpha, max atom move = 1 2.45658e-11 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 91.28 Neigh | 0.34386 | 0.34386 | 0.34386 | 0.0 | 2.25 Comm | 0.3575 | 0.3575 | 0.3575 | 0.0 | 2.33 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.01 Other | | 0.6315 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1538241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538241 -197.8547 -197.8547 -5.1891965 45.998585 -21.549686 -40.016488 -197.8547 0 1538300 -197.85493 -197.85493 -1.4381189 -1.9798892 -0.96569831 -1.3687693 -197.85493 0 1538400 -197.85494 -197.85494 -0.087051721 -0.2099846 -0.072018551 0.020847987 -197.85494 0 1538500 -197.85495 -197.85495 -0.16911598 -0.14529427 -0.017850834 -0.34420283 -197.85495 0 1538600 -197.85495 -197.85495 0.16952154 0.27509951 0.035501793 0.19796333 -197.85495 0 1538700 -197.85495 -197.85495 0.0015622849 0.0057445283 0.0021016286 -0.0031593021 -197.85495 0 1538748 -197.85495 -197.85495 0.00036429255 0.0012489977 0.00031573353 -0.00047185361 -197.85495 0 Loop time of 8.88559 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.854697102 -197.854945636 -197.854945636 Force two-norm initial, final = 0.210878 4.94017e-06 Force max component initial, final = 0.147815 4.01275e-06 Final line search alpha, max atom move = 1 4.01275e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7128 | 7.7128 | 7.7128 | 0.0 | 86.80 Neigh | 0.51871 | 0.51871 | 0.51871 | 0.0 | 5.84 Comm | 0.17178 | 0.17178 | 0.17178 | 0.0 | 1.93 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.01 Other | | 0.4811 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 Neighbor list builds = 103 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 : 1538748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538748 -197.88739 -197.88739 -20.871804 38.494574 -17.75331 -83.356675 -197.88739 0 1538800 -197.88792 -197.88792 -1.4428913 -0.78967028 -0.56896236 -2.9700412 -197.88792 0 1538900 -197.88796 -197.88796 -1.2312012 -2.166232 -0.9706015 -0.55677014 -197.88796 0 1539000 -197.88796 -197.88796 -0.15319481 0.06724546 0.14571681 -0.67254671 -197.88796 0 1539100 -197.88796 -197.88796 -0.037250613 -0.020442665 -0.058399246 -0.032909929 -197.88796 0 1539200 -197.88796 -197.88796 0.0017282541 -0.00013729961 0.003420055 0.0019020068 -197.88796 0 1539300 -197.88796 -197.88796 0.00059819457 0.0030042529 -0.0026475129 0.0014378438 -197.88796 0 1539375 -197.88796 -197.88796 -1.5355546e-05 0.00010710965 -2.2875835e-05 -0.00013030046 -197.88796 0 Loop time of 11.0896 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.887389537 -197.887961328 -197.887961328 Force two-norm initial, final = 0.304873 5.79919e-07 Force max component initial, final = 0.267852 4.18725e-07 Final line search alpha, max atom move = 1 4.18725e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5714 | 9.5714 | 9.5714 | 0.0 | 86.31 Neigh | 0.74545 | 0.74545 | 0.74545 | 0.0 | 6.72 Comm | 0.31568 | 0.31568 | 0.31568 | 0.0 | 2.85 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.017629 | 0.017629 | 0.017629 | 0.0 | 0.16 Other | | 0.4393 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539375 -197.92719 -197.92719 -29.721319 46.331714 -21.397783 -114.09789 -197.92719 0 1539400 -197.92799 -197.92799 0.21035702 5.2043438 -4.4385295 -0.13474329 -197.92799 0 1539500 -197.92815 -197.92815 0.49980956 0.53244565 0.45541791 0.51156512 -197.92815 0 1539600 -197.92815 -197.92815 0.010080215 0.098940779 0.15883176 -0.2275319 -197.92815 0 1539700 -197.92816 -197.92816 0.038701104 -0.042237228 0.25349663 -0.095156086 -197.92816 0 1539800 -197.92816 -197.92816 0.0074967083 -0.016858726 0.0014441727 0.037904678 -197.92816 0 1539900 -197.92816 -197.92816 0.020934989 0.022804351 0.015661288 0.024339326 -197.92816 0 1540000 -197.92816 -197.92816 0.00091432167 0.00015683095 0.001369083 0.0012170511 -197.92816 0 1540100 -197.92816 -197.92816 0.00012466922 0.00010581102 0.00012737883 0.00014081782 -197.92816 0 1540200 -197.92816 -197.92816 -1.8318882e-09 9.7899839e-09 1.4209241e-08 -2.9494889e-08 -197.92816 0 1540300 -197.92816 -197.92816 1.199559e-09 -2.1941758e-10 -1.5670815e-09 5.385176e-09 -197.92816 0 1540400 -197.92816 -197.92816 2.4011192e-09 5.7698455e-10 2.0780771e-09 4.548296e-09 -197.92816 0 1540440 -197.92816 -197.92816 6.5920743e-10 -8.2027158e-11 8.7546257e-10 1.1841869e-09 -197.92816 0 Loop time of 17.9493 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927185023 -197.928156043 -197.928156043 Force two-norm initial, final = 0.406678 4.86721e-12 Force max component initial, final = 0.366579 3.80497e-12 Final line search alpha, max atom move = 1 3.80497e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 88.97 Neigh | 0.54846 | 0.54846 | 0.54846 | 0.0 | 3.06 Comm | 0.45245 | 0.45245 | 0.45245 | 0.0 | 2.52 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.018465 | 0.018465 | 0.018465 | 0.0 | 0.10 Other | | 0.9597 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1540440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540440 -197.97272 -197.97272 -19.960178 66.605179 -20.782633 -105.70308 -197.97272 0 1540500 -197.9737 -197.9737 0.26907937 8.6876346 2.9425301 -10.822927 -197.9737 0 1540600 -197.97374 -197.97374 0.0013650427 0.090860626 0.12021678 -0.20698228 -197.97374 0 1540700 -197.97374 -197.97374 0.074849188 0.099866249 0.020428326 0.10425299 -197.97374 0 1540800 -197.97374 -197.97374 -0.001005579 0.0051133042 -0.007833842 -0.00029619915 -197.97374 0 1540900 -197.97374 -197.97374 -5.9602967e-06 -1.103082e-05 3.8458534e-06 -1.0695923e-05 -197.97374 0 1541000 -197.97374 -197.97374 -6.7983634e-06 9.3621521e-06 1.7887616e-05 -4.7644859e-05 -197.97374 0 1541100 -197.97374 -197.97374 -3.3892726e-08 -1.2881411e-08 -2.6743095e-08 -6.205367e-08 -197.97374 0 1541200 -197.97374 -197.97374 8.9067702e-09 1.2521134e-09 1.4212888e-08 1.125531e-08 -197.97374 0 1541300 -197.97374 -197.97374 6.5528465e-09 4.5965154e-09 8.9868021e-09 6.0752221e-09 -197.97374 0 1541356 -197.97374 -197.97374 1.6991204e-09 1.407617e-09 1.2314472e-09 2.458297e-09 -197.97374 0 Loop time of 15.6952 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.972721816 -197.973740394 -197.973740394 Force two-norm initial, final = 0.412726 1.00401e-11 Force max component initial, final = 0.339532 7.89748e-12 Final line search alpha, max atom move = 1 7.89748e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 87.62 Neigh | 0.60923 | 0.60923 | 0.60923 | 0.0 | 3.88 Comm | 0.47599 | 0.47599 | 0.47599 | 0.0 | 3.03 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.022304 | 0.022304 | 0.022304 | 0.0 | 0.14 Other | | 0.8348 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 140 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541356 -198.02068 -198.02068 -35.960675 52.432919 -26.353389 -133.96155 -198.02068 0 1541400 -198.02194 -198.02194 -2.8926918 -3.1567842 -2.8354417 -2.6858495 -198.02194 0 1541500 -198.02204 -198.02204 0.26072023 0.14927313 -0.28116292 0.91405048 -198.02204 0 1541600 -198.02204 -198.02204 -0.306469 -0.17805759 -0.35955135 -0.38179805 -198.02204 0 1541700 -198.02204 -198.02204 -0.1996421 -0.18713485 -0.024834435 -0.38695701 -198.02204 0 1541800 -198.02204 -198.02204 -0.022294446 0.0036261589 0.041930225 -0.11243972 -198.02204 0 1541900 -198.02204 -198.02204 -0.013143381 -0.011271219 -0.016731527 -0.011427397 -198.02204 0 1542000 -198.02204 -198.02204 0.0018693278 0.0019067846 0.020797993 -0.017096794 -198.02204 0 1542100 -198.02204 -198.02204 0.00037932248 0.00080103087 0.00066000953 -0.00032307297 -198.02204 0 1542200 -198.02204 -198.02204 -0.00023192531 -0.00035984801 -8.4481942e-05 -0.00025144599 -198.02204 0 1542300 -198.02204 -198.02204 -2.3427564e-07 -2.9537021e-07 -1.8443822e-07 -2.2301848e-07 -198.02204 0 1542355 -198.02204 -198.02204 -6.731855e-08 -7.0543549e-08 -4.7433809e-08 -8.3978291e-08 -198.02204 0 Loop time of 17.1361 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.020683146 -198.02204221 -198.02204221 Force two-norm initial, final = 0.475817 3.89194e-10 Force max component initial, final = 0.430239 2.69742e-10 Final line search alpha, max atom move = 1 2.69742e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.152 | 15.152 | 15.152 | 0.0 | 88.42 Neigh | 0.66353 | 0.66353 | 0.66353 | 0.0 | 3.87 Comm | 0.42003 | 0.42003 | 0.42003 | 0.0 | 2.45 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.01 Other | | 0.8979 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 147 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542355 -198.06816 -198.06816 -20.297245 70.936906 -23.703415 -108.12523 -198.06816 0 1542400 -198.06929 -198.06929 3.7435119 4.3449521 3.6713289 3.2142546 -198.06929 0 1542500 -198.06939 -198.06939 -0.33443882 -0.37042738 -0.41823782 -0.21465126 -198.06939 0 1542600 -198.06939 -198.06939 -0.088912745 0.16515737 0.29282381 -0.72471942 -198.06939 0 1542700 -198.06939 -198.06939 -0.00011921395 -0.0014332604 -0.00088479505 0.0019604136 -198.06939 0 1542742 -198.06939 -198.06939 -0.00022078668 -0.00028544417 -0.00020375307 -0.00017316279 -198.06939 0 Loop time of 6.96951 on 1 procs for 387 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 = -198.068160496 -198.069392212 -198.069392212 Force two-norm initial, final = 0.428234 4.32913e-06 Force max component initial, final = 0.347177 1.05129e-06 Final line search alpha, max atom move = 1 1.05129e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.724 | 5.724 | 5.724 | 0.0 | 82.13 Neigh | 0.60067 | 0.60067 | 0.60067 | 0.0 | 8.62 Comm | 0.20684 | 0.20684 | 0.20684 | 0.0 | 2.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.4371 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23269 ave 23269 max 23269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23269 Ave neighs/atom = 200.595 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 : 1542742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542742 -198.11067 -198.11067 -17.876867 68.886036 -25.832757 -96.683881 -198.11067 0 1542800 -198.11162 -198.11162 -11.630629 -20.440071 -9.1077462 -5.34407 -198.11162 0 1542900 -198.1117 -198.1117 0.36446216 0.27475049 0.39220476 0.42643124 -198.1117 0 1543000 -198.1117 -198.1117 -0.4425596 -0.43806053 -0.74950541 -0.14011286 -198.1117 0 1543100 -198.1117 -198.1117 -0.1358736 -0.016085521 -0.26972395 -0.12181135 -198.1117 0 1543200 -198.1117 -198.1117 -0.0024137259 -0.0025764437 0.0014534412 -0.0061181752 -198.1117 0 1543300 -198.1117 -198.1117 -0.00043096021 0.00032878853 -0.0024509264 0.00082925722 -198.1117 0 1543400 -198.1117 -198.1117 -0.00099275716 0.0028805732 -0.0022463501 -0.0036124946 -198.1117 0 1543500 -198.1117 -198.1117 0.00039842325 0.00047408397 0.00036078951 0.00036039627 -198.1117 0 1543600 -198.1117 -198.1117 -2.972165e-07 -8.7301823e-07 -3.8283141e-06 3.8096828e-06 -198.1117 0 1543700 -198.1117 -198.1117 8.2440639e-10 2.7327201e-09 8.5832296e-10 -1.1178239e-09 -198.1117 0 1543757 -198.1117 -198.1117 -2.8044583e-09 3.7844622e-09 1.0089087e-09 -1.3206746e-08 -198.1117 0 Loop time of 17.4104 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.110672054 -198.111702466 -198.111702466 Force two-norm initial, final = 0.395389 4.45402e-11 Force max component initial, final = 0.310379 4.24037e-11 Final line search alpha, max atom move = 1 4.24037e-11 Iterations, force evaluations = 1015 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.274 | 15.274 | 15.274 | 0.0 | 87.73 Neigh | 0.71607 | 0.71607 | 0.71607 | 0.0 | 4.11 Comm | 0.37619 | 0.37619 | 0.37619 | 0.0 | 2.16 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022468 | 0.022468 | 0.022468 | 0.0 | 0.13 Other | | 1.021 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 146 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 : 1543757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543757 -198.1449 -198.1449 -23.427546 54.594826 -27.055656 -97.821806 -198.1449 0 1543800 -198.1455 -198.1455 0.79514169 -5.4225876 11.846336 -4.0383229 -198.1455 0 1543900 -198.14562 -198.14562 0.83372094 0.67457718 0.82525506 1.0013306 -198.14562 0 1544000 -198.14563 -198.14563 -0.031575826 0.024932663 0.00029331426 -0.11995346 -198.14563 0 1544100 -198.14563 -198.14563 0.016908847 0.020767023 0.020637073 0.0093224455 -198.14563 0 1544200 -198.14563 -198.14563 -0.00011124386 -0.00014286389 -0.00011947268 -7.1395023e-05 -198.14563 0 1544300 -198.14563 -198.14563 -7.4765302e-06 -3.5142856e-05 -3.5966732e-05 4.8679997e-05 -198.14563 0 1544400 -198.14563 -198.14563 -1.7322193e-07 -3.0528579e-08 -7.1162932e-07 2.2249211e-07 -198.14563 0 1544500 -198.14563 -198.14563 5.6211138e-08 4.7770465e-08 1.0235035e-07 1.8512603e-08 -198.14563 0 1544556 -198.14563 -198.14563 1.3983485e-09 -2.162501e-09 7.6248724e-09 -1.2673259e-09 -198.14563 0 Loop time of 13.9064 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.144897513 -198.145629839 -198.145629839 Force two-norm initial, final = 0.373765 2.7936e-11 Force max component initial, final = 0.313976 2.44731e-11 Final line search alpha, max atom move = 1 2.44731e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.216 | 12.216 | 12.216 | 0.0 | 87.84 Neigh | 0.7197 | 0.7197 | 0.7197 | 0.0 | 5.18 Comm | 0.29912 | 0.29912 | 0.29912 | 0.0 | 2.15 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.67 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 Neighbor list builds = 143 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 : 1544556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544556 -198.16672 -198.16672 -9.1249777 40.905396 -19.493706 -48.786624 -198.16672 0 1544600 -198.16696 -198.16696 -0.20938846 0.36447275 0.87032177 -1.8629599 -198.16696 0 1544700 -198.16697 -198.16697 1.1500197 0.93730113 1.484571 1.0281871 -198.16697 0 1544800 -198.16697 -198.16697 0.0075966738 -0.060210514 -0.28654049 0.36954103 -198.16697 0 1544900 -198.16697 -198.16697 -0.031253376 0.066679943 -0.024704067 -0.135736 -198.16697 0 1545000 -198.16697 -198.16697 -0.087580314 -0.0071652965 -0.1101194 -0.14545624 -198.16697 0 1545036 -198.16697 -198.16697 -0.00078088842 -0.0015574929 -0.00097749861 0.00019232622 -198.16697 0 Loop time of 8.23963 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166724713 -198.166974601 -198.166974601 Force two-norm initial, final = 0.216259 9.36278e-06 Force max component initial, final = 0.156565 4.99699e-06 Final line search alpha, max atom move = 1 4.99699e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0807 | 7.0807 | 7.0807 | 0.0 | 85.94 Neigh | 0.42019 | 0.42019 | 0.42019 | 0.0 | 5.10 Comm | 0.2093 | 0.2093 | 0.2093 | 0.0 | 2.54 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.5283 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1545036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545036 -198.17272 -198.17272 -11.51066 17.745273 -16.948552 -35.328701 -198.17272 0 1545100 -198.17281 -198.17281 -0.69386751 0.0095499579 0.70318715 -2.7943396 -198.17281 0 1545200 -198.17282 -198.17282 -0.10024761 1.3612376 0.096567384 -1.7585478 -198.17282 0 1545300 -198.17282 -198.17282 0.30094922 0.006896455 0.68973726 0.20621395 -198.17282 0 1545400 -198.17282 -198.17282 -0.0099336185 -0.0093633777 -0.0096789408 -0.010758537 -198.17282 0 1545500 -198.17282 -198.17282 -6.3408588e-06 4.9234342e-05 -0.00013215378 6.3896861e-05 -198.17282 0 1545600 -198.17282 -198.17282 6.6773136e-08 4.3949534e-07 7.6411894e-08 -3.1558782e-07 -198.17282 0 1545659 -198.17282 -198.17282 7.0507835e-08 9.1155999e-08 4.9225299e-08 7.1142206e-08 -198.17282 0 Loop time of 10.433 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172722861 -198.172820481 -198.172820481 Force two-norm initial, final = 0.138764 4.09013e-10 Force max component initial, final = 0.113369 2.92467e-10 Final line search alpha, max atom move = 1 2.92467e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.489 | 9.489 | 9.489 | 0.0 | 90.95 Neigh | 0.17244 | 0.17244 | 0.17244 | 0.0 | 1.65 Comm | 0.24736 | 0.24736 | 0.24736 | 0.0 | 2.37 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.5227 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 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 : 1545659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545659 -198.16157 -198.16157 11.002617 8.8900309 -6.0012228 30.119043 -198.16157 0 1545700 -198.16165 -198.16165 -1.4725426 -1.8315169 -3.9216021 1.3354911 -198.16165 0 1545800 -198.16166 -198.16166 -0.21155148 -0.22690198 -0.20531935 -0.20243311 -198.16166 0 1545900 -198.16166 -198.16166 0.50538105 -0.052298653 0.67572388 0.89271793 -198.16166 0 1546000 -198.16166 -198.16166 0.078271057 0.15754558 0.051008708 0.026258877 -198.16166 0 1546100 -198.16166 -198.16166 0.00076502826 -0.0001164216 -0.0013133789 0.0037248853 -198.16166 0 1546174 -198.16166 -198.16166 1.7026334e-05 0.00019090626 9.1550817e-05 -0.00023137807 -198.16166 0 Loop time of 8.83222 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161568506 -198.161664246 -198.161664246 Force two-norm initial, final = 0.104521 1.57874e-06 Force max component initial, final = 0.0966449 7.42427e-07 Final line search alpha, max atom move = 1 7.42427e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8401 | 7.8401 | 7.8401 | 0.0 | 88.77 Neigh | 0.37601 | 0.37601 | 0.37601 | 0.0 | 4.26 Comm | 0.31269 | 0.31269 | 0.31269 | 0.0 | 3.54 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.3022 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 80 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 : 1546174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546174 -198.13412 -198.13412 11.964388 -21.3041 -3.9101986 61.107463 -198.13412 0 1546200 -198.13445 -198.13445 3.6209991 1.896996 6.4628749 2.5031263 -198.13445 0 1546300 -198.1345 -198.1345 0.55990454 0.63787832 0.54514451 0.4966908 -198.1345 0 1546400 -198.1345 -198.1345 -0.030108153 -0.10160137 -0.18524065 0.19651756 -198.1345 0 1546500 -198.1345 -198.1345 0.04750227 0.03648423 0.023684774 0.082337807 -198.1345 0 1546600 -198.1345 -198.1345 -0.083240648 -0.10926896 -0.060637537 -0.079815447 -198.1345 0 1546700 -198.1345 -198.1345 -0.0019752881 -0.00016575461 -0.0037255876 -0.002034522 -198.1345 0 1546800 -198.1345 -198.1345 -2.3788789e-06 -2.2908196e-05 -4.0293625e-05 5.6065185e-05 -198.1345 0 1546900 -198.1345 -198.1345 -6.4273201e-09 -2.2774632e-08 1.8108939e-08 -1.4616268e-08 -198.1345 0 1546941 -198.1345 -198.1345 1.9449064e-07 1.1738101e-06 -4.1277124e-07 -1.7756698e-07 -198.1345 0 Loop time of 13.1099 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 = -198.134119678 -198.134501236 -198.134501236 Force two-norm initial, final = 0.212409 4.05273e-09 Force max component initial, final = 0.196093 3.7675e-09 Final line search alpha, max atom move = 1 3.7675e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 87.86 Neigh | 0.52914 | 0.52914 | 0.52914 | 0.0 | 4.04 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 1.07 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.17 Other | | 0.9004 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546941 -198.09286 -198.09286 18.080944 -40.789026 1.2491118 93.782748 -198.09286 0 1547000 -198.09365 -198.09365 2.6695569 3.7425075 3.5451766 0.7209865 -198.09365 0 1547100 -198.0937 -198.0937 -0.52191872 2.7634356 2.7065287 -7.0357205 -198.0937 0 1547200 -198.0937 -198.0937 -0.55346217 -0.6912337 -0.52186302 -0.4472898 -198.0937 0 1547300 -198.0937 -198.0937 -0.0010377772 0.03250527 -0.024432082 -0.01118652 -198.0937 0 1547400 -198.0937 -198.0937 0.00012609335 0.00063897992 -0.0001058644 -0.00015483547 -198.0937 0 1547500 -198.0937 -198.0937 5.1012164e-06 -1.0323795e-05 8.6110178e-05 -6.0482734e-05 -198.0937 0 1547600 -198.0937 -198.0937 2.5750439e-07 4.6728198e-06 1.2046259e-06 -5.1049326e-06 -198.0937 0 1547700 -198.0937 -198.0937 8.1583382e-10 3.6847e-08 -2.8795195e-08 -5.6043041e-09 -198.0937 0 1547714 -198.0937 -198.0937 1.2781958e-09 -1.0359927e-08 1.045207e-08 3.7424442e-09 -198.0937 0 Loop time of 13.6667 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.092864557 -198.093701796 -198.093701796 Force two-norm initial, final = 0.334528 6.43677e-11 Force max component initial, final = 0.300981 3.35466e-11 Final line search alpha, max atom move = 1 3.35466e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.804 | 11.804 | 11.804 | 0.0 | 86.37 Neigh | 0.9119 | 0.9119 | 0.9119 | 0.0 | 6.67 Comm | 0.27183 | 0.27183 | 0.27183 | 0.0 | 1.99 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.6773 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 184 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547714 -198.04094 -198.04094 23.213257 -55.799427 5.8540803 119.58512 -198.04094 0 1547800 -198.04224 -198.04224 -1.61179 -0.67912116 -2.3775283 -1.7787206 -198.04224 0 1547900 -198.04225 -198.04225 0.014911701 0.10439605 0.059531395 -0.11919235 -198.04225 0 1548000 -198.04225 -198.04225 0.0022941599 -0.043310444 0.11213132 -0.061938397 -198.04225 0 1548100 -198.04225 -198.04225 -0.0060127265 -0.0062450451 -0.0062857625 -0.005507372 -198.04225 0 1548200 -198.04225 -198.04225 6.6302312e-07 -7.6098417e-07 1.9167815e-06 8.3327206e-07 -198.04225 0 1548207 -198.04225 -198.04225 3.4168028e-09 -1.8193345e-07 1.984912e-07 -6.3073405e-09 -198.04225 0 Loop time of 8.4906 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.040936283 -198.042247015 -198.042247015 Force two-norm initial, final = 0.431675 4.9482e-09 Force max component initial, final = 0.383835 9.64957e-10 Final line search alpha, max atom move = 0.5 4.82478e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5098 | 7.5098 | 7.5098 | 0.0 | 88.45 Neigh | 0.38171 | 0.38171 | 0.38171 | 0.0 | 4.50 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.27 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.021366 | 0.021366 | 0.021366 | 0.0 | 0.25 Other | | 0.4699 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1548207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548207 -197.9826 -197.9826 23.564187 -70.274497 5.6315768 135.33548 -197.9826 0 1548300 -197.98421 -197.98421 4.0759468 6.4157051 3.9099462 1.902189 -197.98421 0 1548400 -197.98422 -197.98422 0.12579088 0.086444599 0.20305548 0.08787256 -197.98422 0 1548500 -197.98422 -197.98422 0.031951818 -0.040378667 -0.20445945 0.34069357 -197.98422 0 1548600 -197.98422 -197.98422 0.00032385213 0.0021682699 -0.0023470012 0.0011502877 -197.98422 0 1548700 -197.98422 -197.98422 -0.00019987586 0.00021557032 -0.00050024903 -0.00031494887 -197.98422 0 1548800 -197.98422 -197.98422 -4.2822995e-06 4.5758443e-06 -1.9671077e-05 2.2483339e-06 -197.98422 0 1548900 -197.98422 -197.98422 -1.2654533e-08 -7.8033192e-09 -2.6905918e-08 -3.2543625e-09 -197.98422 0 1549000 -197.98422 -197.98422 1.3006284e-10 3.4525315e-10 9.1674978e-10 -8.7181441e-10 -197.98422 0 1549100 -197.98422 -197.98422 -1.0143127e-09 -5.6546521e-10 -7.5807172e-10 -1.7194011e-09 -197.98422 0 1549200 -197.98422 -197.98422 -1.9245911e-10 -2.6837082e-10 -7.8739311e-11 -2.3026721e-10 -197.98422 0 1549229 -197.98422 -197.98422 -4.7806991e-11 -1.1428672e-09 2.5947514e-10 7.3997108e-10 -197.98422 0 Loop time of 17.3238 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.982600249 -197.984224922 -197.984224922 Force two-norm initial, final = 0.498197 4.54568e-12 Force max component initial, final = 0.434457 3.67055e-12 Final line search alpha, max atom move = 1 3.67055e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 89.45 Neigh | 0.51847 | 0.51847 | 0.51847 | 0.0 | 2.99 Comm | 0.3363 | 0.3363 | 0.3363 | 0.0 | 1.94 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.13 Other | | 0.9496 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1549229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549229 -197.92266 -197.92266 24.549682 -70.775035 7.2111691 137.21291 -197.92266 0 1549300 -197.92438 -197.92438 0.12974588 -9.3960999 4.024153 5.7611846 -197.92438 0 1549400 -197.92447 -197.92447 2.8829581 5.7830733 -0.17423179 3.0400329 -197.92447 0 1549500 -197.92448 -197.92448 0.79234929 0.47709867 0.65067523 1.249274 -197.92448 0 1549600 -197.92448 -197.92448 0.021580019 -0.026871786 0.030114795 0.061497049 -197.92448 0 1549700 -197.92448 -197.92448 -0.13838734 -0.25402544 -0.22964799 0.0685114 -197.92448 0 1549800 -197.92448 -197.92448 0.011050355 0.052879406 -0.015853121 -0.00387522 -197.92448 0 1549900 -197.92448 -197.92448 0.010849654 0.0021449942 0.018943604 0.011460365 -197.92448 0 1550000 -197.92448 -197.92448 1.4577099e-05 0.00018963768 -0.0012702851 0.0011243787 -197.92448 0 1550100 -197.92448 -197.92448 3.1473117e-07 -1.4659383e-07 7.9086246e-07 2.9992488e-07 -197.92448 0 1550139 -197.92448 -197.92448 2.0008606e-08 1.3328376e-08 3.1011599e-08 1.5685843e-08 -197.92448 0 Loop time of 15.5896 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.922662484 -197.924478448 -197.924478448 Force two-norm initial, final = 0.505101 3.96229e-10 Force max component initial, final = 0.440555 9.95841e-11 Final line search alpha, max atom move = 1 9.95841e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.719 | 13.719 | 13.719 | 0.0 | 88.00 Neigh | 0.60857 | 0.60857 | 0.60857 | 0.0 | 3.90 Comm | 0.21485 | 0.21485 | 0.21485 | 0.0 | 1.38 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.01 Other | | 1.045 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550139 -197.86623 -197.86623 22.839919 -74.132304 9.5803291 133.07173 -197.86623 0 1550200 -197.86795 -197.86795 7.3474028 5.1622847 4.248997 12.630927 -197.86795 0 1550300 -197.86804 -197.86804 -0.34684746 2.5765908 0.94371258 -4.5608458 -197.86804 0 1550400 -197.86806 -197.86806 0.34456633 0.26336471 0.28989134 0.48044295 -197.86806 0 1550500 -197.86806 -197.86806 0.0070433745 0.0240523 0.013482539 -0.016404716 -197.86806 0 1550600 -197.86806 -197.86806 0.079516476 0.007489769 0.1425188 0.088540862 -197.86806 0 1550700 -197.86806 -197.86806 0.036416734 0.02159321 0.030282857 0.057374136 -197.86806 0 1550800 -197.86806 -197.86806 -0.035916082 -0.035106464 -0.054036631 -0.018605152 -197.86806 0 1550900 -197.86806 -197.86806 -0.057510606 -0.050036884 -0.087755891 -0.034739045 -197.86806 0 1551000 -197.86806 -197.86806 0.0072011738 0.0072001753 -0.0029553248 0.017358671 -197.86806 0 1551100 -197.86806 -197.86806 -0.0016044419 0.0038591295 0.00026067673 -0.008933132 -197.86806 0 1551200 -197.86806 -197.86806 0.0018175325 0.0017150089 0.0016203005 0.0021172882 -197.86806 0 1551221 -197.86806 -197.86806 -1.4782486e-05 -0.00023697671 -0.00062018954 0.00081281879 -197.86806 0 Loop time of 18.8316 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.866231904 -197.868058065 -197.868058065 Force two-norm initial, final = 0.498545 3.41665e-06 Force max component initial, final = 0.427381 2.61016e-06 Final line search alpha, max atom move = 1 2.61016e-06 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.165 | 16.165 | 16.165 | 0.0 | 85.84 Neigh | 1.1005 | 1.1005 | 1.1005 | 0.0 | 5.84 Comm | 0.49881 | 0.49881 | 0.49881 | 0.0 | 2.65 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 1.065 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 230 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551221 -197.81608 -197.81608 22.941174 -69.421489 4.5520782 133.69293 -197.81608 0 1551300 -197.81742 -197.81742 -5.726618 -6.9998104 -2.1802341 -7.9998095 -197.81742 0 1551400 -197.81745 -197.81745 -2.0277869 -2.2640441 -1.4361487 -2.3831678 -197.81745 0 1551500 -197.81745 -197.81745 0.080344062 0.036041366 -0.0044260197 0.20941684 -197.81745 0 1551600 -197.81745 -197.81745 0.009109892 0.026209137 -0.015636822 0.01675736 -197.81745 0 1551700 -197.81745 -197.81745 0.00011842596 0.00071065786 -0.00024009209 -0.00011528789 -197.81745 0 1551800 -197.81745 -197.81745 8.5064667e-08 -2.3241791e-07 -1.4728165e-07 6.3489356e-07 -197.81745 0 1551900 -197.81745 -197.81745 9.6748935e-08 6.496015e-07 1.3202085e-06 -1.6795632e-06 -197.81745 0 1552000 -197.81745 -197.81745 3.0717313e-09 6.447077e-09 -2.482367e-09 5.2504838e-09 -197.81745 0 1552033 -197.81745 -197.81745 -3.8377487e-09 3.4637155e-09 -8.9782123e-09 -5.9987493e-09 -197.81745 0 Loop time of 13.9175 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.816084137 -197.817452563 -197.817452563 Force two-norm initial, final = 0.491344 3.83086e-11 Force max component initial, final = 0.429511 2.88468e-11 Final line search alpha, max atom move = 1 2.88468e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 87.90 Neigh | 0.65822 | 0.65822 | 0.65822 | 0.0 | 4.73 Comm | 0.28239 | 0.28239 | 0.28239 | 0.0 | 2.03 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 0.741 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552033 -197.77289 -197.77289 28.844556 -54.131096 10.371688 130.29308 -197.77289 0 1552100 -197.774 -197.774 1.0414237 -0.81601603 0.99430792 2.9459794 -197.774 0 1552200 -197.77404 -197.77404 -1.5298615 0.030868249 -2.8475116 -1.7729412 -197.77404 0 1552300 -197.77405 -197.77405 -0.17538013 -0.099375558 -0.090078057 -0.33668676 -197.77405 0 1552400 -197.77405 -197.77405 0.0015939832 0.0027406408 0.003104002 -0.0010626932 -197.77405 0 1552500 -197.77405 -197.77405 3.3666237e-05 3.1349621e-05 7.5717491e-05 -6.0683996e-06 -197.77405 0 1552600 -197.77405 -197.77405 1.152816e-05 2.004344e-05 5.1544977e-06 9.3865422e-06 -197.77405 0 1552700 -197.77405 -197.77405 -8.649809e-09 -1.7929855e-08 1.2032926e-08 -2.0052498e-08 -197.77405 0 1552800 -197.77405 -197.77405 9.6535584e-11 1.381095e-09 7.7515368e-10 -1.8666419e-09 -197.77405 0 1552900 -197.77405 -197.77405 -6.0863462e-10 -8.2508282e-10 5.1641612e-10 -1.5172372e-09 -197.77405 0 1552964 -197.77405 -197.77405 -3.7912302e-10 -1.623624e-11 -4.7505425e-10 -6.4607858e-10 -197.77405 0 Loop time of 15.7913 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.772890119 -197.774046246 -197.774046246 Force two-norm initial, final = 0.460444 2.84463e-12 Force max component initial, final = 0.41866 2.07574e-12 Final line search alpha, max atom move = 1 2.07574e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.147 | 14.147 | 14.147 | 0.0 | 89.59 Neigh | 0.46136 | 0.46136 | 0.46136 | 0.0 | 2.92 Comm | 0.36761 | 0.36761 | 0.36761 | 0.0 | 2.33 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.042757 | 0.042757 | 0.042757 | 0.0 | 0.27 Other | | 0.7721 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552964 -197.73867 -197.73867 15.852628 -44.51161 5.7533697 86.316125 -197.73867 0 1553000 -197.73925 -197.73925 -4.5773179 1.2590379 -7.0077699 -7.9832216 -197.73925 0 1553100 -197.73929 -197.73929 0.50976814 2.3825674 0.88715658 -1.7404195 -197.73929 0 1553200 -197.73929 -197.73929 -0.00012035817 -0.077133475 -0.0046542706 0.081426671 -197.73929 0 1553300 -197.73929 -197.73929 -0.11937766 -0.33552884 -0.20024329 0.17763914 -197.73929 0 1553400 -197.73929 -197.73929 0.0051008672 0.0081907888 0.0022253932 0.0048864195 -197.73929 0 1553464 -197.73929 -197.73929 -0.00085200917 -0.00068313199 -0.00097901705 -0.00089387847 -197.73929 0 Loop time of 8.57465 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.738674397 -197.73928849 -197.73928849 Force two-norm initial, final = 0.317784 4.83987e-06 Force max component initial, final = 0.277409 3.14664e-06 Final line search alpha, max atom move = 1 3.14664e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.653 | 7.653 | 7.653 | 0.0 | 89.25 Neigh | 0.34532 | 0.34532 | 0.34532 | 0.0 | 4.03 Comm | 0.23058 | 0.23058 | 0.23058 | 0.0 | 2.69 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.01 Other | | 0.3445 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1553464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553464 -197.71447 -197.71447 8.0878027 -39.702665 3.8340074 60.132066 -197.71447 0 1553500 -197.71476 -197.71476 -0.62081883 -1.6345052 -0.25078136 0.022830066 -197.71476 0 1553600 -197.71477 -197.71477 1.4535951 0.48040091 0.91565407 2.9647302 -197.71477 0 1553700 -197.71477 -197.71477 0.4489684 0.54818071 0.56013019 0.23859431 -197.71477 0 1553800 -197.71477 -197.71477 0.5585472 0.5816231 0.67400575 0.42001274 -197.71477 0 1553900 -197.71478 -197.71478 -0.013656001 -0.02160067 -0.043186871 0.023819537 -197.71478 0 1554000 -197.71478 -197.71478 -0.017101394 -0.033541847 -0.013892961 -0.0038693738 -197.71478 0 1554061 -197.71478 -197.71478 0.0018217729 0.0044856472 0.016925459 -0.015945788 -197.71478 0 Loop time of 10.0561 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.714471171 -197.714776286 -197.714776286 Force two-norm initial, final = 0.235339 7.66194e-05 Force max component initial, final = 0.19328 5.4404e-05 Final line search alpha, max atom move = 1 5.4404e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1245 | 9.1245 | 9.1245 | 0.0 | 90.74 Neigh | 0.20655 | 0.20655 | 0.20655 | 0.0 | 2.05 Comm | 0.20059 | 0.20059 | 0.20059 | 0.0 | 1.99 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.01 Other | | 0.523 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 1554061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554061 -197.70196 -197.70196 11.41277 -15.644594 9.9350352 39.947869 -197.70196 0 1554100 -197.70206 -197.70206 -0.68763047 -0.01573668 -0.48717097 -1.5599838 -197.70206 0 1554200 -197.70207 -197.70207 -0.49649206 -0.7582436 -0.5469475 -0.18428506 -197.70207 0 1554300 -197.70207 -197.70207 0.014673666 -0.030988937 -0.0011701678 0.076180105 -197.70207 0 1554400 -197.70207 -197.70207 -0.001487699 0.00025416285 -0.0017500582 -0.0029672016 -197.70207 0 1554500 -197.70207 -197.70207 -8.5691629e-06 -9.9697019e-05 -0.00017695058 0.00025094011 -197.70207 0 1554529 -197.70207 -197.70207 5.493821e-08 7.0597692e-07 -1.2422626e-07 -4.1693603e-07 -197.70207 0 Loop time of 7.97887 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.701956763 -197.702072194 -197.702072194 Force two-norm initial, final = 0.143494 7.8661e-09 Force max component initial, final = 0.128412 2.26966e-09 Final line search alpha, max atom move = 1 2.26966e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0938 | 7.0938 | 7.0938 | 0.0 | 88.91 Neigh | 0.19858 | 0.19858 | 0.19858 | 0.0 | 2.49 Comm | 0.18283 | 0.18283 | 0.18283 | 0.0 | 2.29 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.017286 | 0.017286 | 0.017286 | 0.0 | 0.22 Other | | 0.4862 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554529 -197.70082 -197.70082 12.158045 8.7330123 7.4922863 20.248838 -197.70082 0 1554600 -197.70084 -197.70084 1.741323 -0.45592651 2.3022752 3.3776203 -197.70084 0 1554700 -197.70084 -197.70084 -0.27199549 -0.18675456 -0.30247135 -0.32676057 -197.70084 0 1554800 -197.70084 -197.70084 0.027572038 0.17626576 0.11628727 -0.20983692 -197.70084 0 1554900 -197.70084 -197.70084 -0.01078432 0.0055191058 -0.020110642 -0.017761423 -197.70084 0 1555000 -197.70084 -197.70084 0.00087833842 0.0010537058 0.0010306822 0.00055062728 -197.70084 0 1555100 -197.70084 -197.70084 -3.090648e-06 4.8587146e-05 -7.4960793e-05 1.7101703e-05 -197.70084 0 1555200 -197.70084 -197.70084 -3.6268777e-07 5.3762302e-07 3.3302519e-07 -1.9587115e-06 -197.70084 0 1555300 -197.70084 -197.70084 -1.1176546e-09 -8.666287e-09 -6.3743309e-09 1.1687654e-08 -197.70084 0 1555400 -197.70084 -197.70084 -3.2055498e-09 -1.0787521e-08 -4.1470613e-09 5.3179325e-09 -197.70084 0 1555444 -197.70084 -197.70084 -1.3417239e-08 -2.491558e-08 -7.0949273e-09 -8.2412106e-09 -197.70084 0 Loop time of 15.1256 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.700815911 -197.70084072 -197.70084072 Force two-norm initial, final = 0.0754311 8.90589e-11 Force max component initial, final = 0.0650948 8.01016e-11 Final line search alpha, max atom move = 1 8.01016e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 91.26 Neigh | 0.049454 | 0.049454 | 0.049454 | 0.0 | 0.33 Comm | 0.30529 | 0.30529 | 0.30529 | 0.0 | 2.02 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.15 Other | | 0.9444 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 1555444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555444 -197.71089 -197.71089 -2.0014271 6.6475 -3.2688156 -9.3829657 -197.71089 0 1555500 -197.71092 -197.71092 0.25678677 0.41407511 0.27352002 0.082765183 -197.71092 0 1555600 -197.71092 -197.71092 0.29222822 0.25570693 0.3380697 0.28290804 -197.71092 0 1555700 -197.71092 -197.71092 -0.053651036 -0.073814131 -0.21744544 0.13030646 -197.71092 0 1555800 -197.71092 -197.71092 0.0095623698 0.5399026 -0.75159176 0.24037627 -197.71092 0 1555900 -197.71092 -197.71092 0.0042296566 0.018845872 0.0016277553 -0.0077846579 -197.71092 0 1556000 -197.71092 -197.71092 0.0027415513 0.0092520736 0.008205375 -0.0092327948 -197.71092 0 1556100 -197.71092 -197.71092 0.0015317561 0.0018674164 0.0073831382 -0.0046552861 -197.71092 0 1556200 -197.71092 -197.71092 -0.00012116591 -6.9013658e-05 -5.3197313e-05 -0.00024128676 -197.71092 0 1556300 -197.71092 -197.71092 -3.3348023e-09 -1.1207177e-06 1.4675423e-06 -3.5682896e-07 -197.71092 0 1556335 -197.71092 -197.71092 -2.6700138e-09 2.836964e-08 -5.1812229e-08 1.5432548e-08 -197.71092 0 Loop time of 14.6859 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710892196 -197.710922657 -197.710922657 Force two-norm initial, final = 0.0408082 1.97707e-10 Force max component initial, final = 0.0301662 1.66576e-10 Final line search alpha, max atom move = 1 1.66576e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 91.96 Neigh | 0.075959 | 0.075959 | 0.075959 | 0.0 | 0.52 Comm | 0.33225 | 0.33225 | 0.33225 | 0.0 | 2.26 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 0.77 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 1556335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556335 -197.73208 -197.73208 1.9270419 36.75787 -4.0448308 -26.931914 -197.73208 0 1556400 -197.73224 -197.73224 -0.51206438 -0.43897822 -1.1041695 0.0069546099 -197.73224 0 1556500 -197.73225 -197.73225 0.35101671 0.72027513 0.3419962 -0.0092211923 -197.73225 0 1556600 -197.73225 -197.73225 -0.17158761 0.50837592 0.046529398 -1.0696681 -197.73225 0 1556700 -197.73225 -197.73225 0.35048978 0.39499751 0.46923106 0.18724078 -197.73225 0 1556800 -197.73225 -197.73225 -0.015500579 0.0017727002 -0.03271455 -0.015559886 -197.73225 0 1556900 -197.73225 -197.73225 0.0075054632 0.0031997439 0.061672955 -0.042356309 -197.73225 0 1557000 -197.73225 -197.73225 -0.012423829 -0.010226596 -0.021572785 -0.0054721046 -197.73225 0 1557100 -197.73225 -197.73225 0.041966971 -0.029692205 -0.0047663097 0.16035943 -197.73225 0 1557200 -197.73225 -197.73225 -5.7939135e-05 -0.00055999653 0.0006931187 -0.00030693958 -197.73225 0 1557300 -197.73225 -197.73225 -8.0212815e-05 -0.00010441489 -4.7585025e-05 -8.8638534e-05 -197.73225 0 1557400 -197.73225 -197.73225 -3.4238312e-06 -5.1682113e-06 -1.6965194e-06 -3.4067629e-06 -197.73225 0 1557409 -197.73225 -197.73225 1.1400168e-07 5.4927802e-07 5.2137974e-07 -7.286527e-07 -197.73225 0 Loop time of 17.7674 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.732080992 -197.732252666 -197.732252666 Force two-norm initial, final = 0.150205 4.06631e-09 Force max component initial, final = 0.118174 2.34272e-09 Final line search alpha, max atom move = 1 2.34272e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.184 | 16.184 | 16.184 | 0.0 | 91.09 Neigh | 0.17481 | 0.17481 | 0.17481 | 0.0 | 0.98 Comm | 0.37995 | 0.37995 | 0.37995 | 0.0 | 2.14 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0021865 | 0.0021865 | 0.0021865 | 0.0 | 0.01 Other | | 1.026 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23132 ave 23132 max 23132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23132 Ave neighs/atom = 199.414 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 : 1557409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557409 -197.76315 -197.76315 -14.391299 37.384887 -5.999017 -74.559766 -197.76315 0 1557500 -197.76359 -197.76359 -1.5090749 -2.4554939 -5.5755462 3.5038154 -197.76359 0 1557600 -197.76361 -197.76361 0.25711532 0.21491256 -0.21830094 0.77473435 -197.76361 0 1557700 -197.76361 -197.76361 -0.26031397 -0.41907709 -0.2253945 -0.13647034 -197.76361 0 1557800 -197.76361 -197.76361 0.00086479496 0.0031305698 0.0014197099 -0.0019558948 -197.76361 0 1557900 -197.76361 -197.76361 0.00046614024 0.00270749 -0.00094292305 -0.00036614624 -197.76361 0 1558000 -197.76361 -197.76361 1.4336966e-06 -1.1934849e-06 4.9054462e-06 5.8912849e-07 -197.76361 0 1558034 -197.76361 -197.76361 8.9866865e-07 1.9688056e-07 1.8073344e-06 6.9179099e-07 -197.76361 0 Loop time of 11.3122 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.763149292 -197.763612951 -197.763612951 Force two-norm initial, final = 0.273093 7.63298e-09 Force max component initial, final = 0.239704 5.81011e-09 Final line search alpha, max atom move = 1 5.81011e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3769 | 9.3769 | 9.3769 | 0.0 | 82.89 Neigh | 1.0855 | 1.0855 | 1.0855 | 0.0 | 9.60 Comm | 0.27855 | 0.27855 | 0.27855 | 0.0 | 2.46 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.5697 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23128 ave 23128 max 23128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23128 Ave neighs/atom = 199.379 Neighbor list builds = 208 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558034 -197.8027 -197.8027 -17.724736 49.590751 -7.3329205 -95.432039 -197.8027 0 1558100 -197.80342 -197.80342 3.5344333 1.6583935 6.5645351 2.3803712 -197.80342 0 1558200 -197.80346 -197.80346 1.5017677 2.2659772 -0.070898367 2.3102244 -197.80346 0 1558300 -197.80348 -197.80348 2.0007815 2.4242843 2.8756342 0.702426 -197.80348 0 1558400 -197.80348 -197.80348 -0.086994859 0.12322175 -0.58832112 0.20411479 -197.80348 0 1558500 -197.80348 -197.80348 0.018350809 0.059629568 0.020090452 -0.024667593 -197.80348 0 1558600 -197.80348 -197.80348 -7.126923e-05 -0.00011673371 -0.00063416907 0.0005370951 -197.80348 0 1558700 -197.80348 -197.80348 -9.2456653e-07 9.5854377e-05 1.0971985e-05 -0.00010960006 -197.80348 0 1558800 -197.80348 -197.80348 -1.6468161e-10 4.6673015e-08 -5.973675e-08 1.256969e-08 -197.80348 0 1558900 -197.80348 -197.80348 -1.1049721e-08 7.8733969e-09 -1.2854415e-08 -2.8168144e-08 -197.80348 0 1558926 -197.80348 -197.80348 -6.6449027e-10 1.7361452e-09 -2.5764724e-09 -1.1531436e-09 -197.80348 0 Loop time of 16.0117 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.802697552 -197.803477802 -197.803477802 Force two-norm initial, final = 0.352044 1.11927e-11 Force max component initial, final = 0.306773 8.28168e-12 Final line search alpha, max atom move = 1 8.28168e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.336 | 13.336 | 13.336 | 0.0 | 83.29 Neigh | 1.316 | 1.316 | 1.316 | 0.0 | 8.22 Comm | 0.39512 | 0.39512 | 0.39512 | 0.0 | 2.47 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.14 Other | | 0.9422 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 279 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558926 -197.84953 -197.84953 -26.611082 51.356528 -12.096631 -119.09314 -197.84953 0 1559000 -197.85064 -197.85064 1.3288884 -0.26479403 -2.433579 6.6850382 -197.85064 0 1559100 -197.85071 -197.85071 0.98770803 1.6126026 2.1178538 -0.76733236 -197.85071 0 1559200 -197.85072 -197.85072 0.21691117 0.42482988 0.15591184 0.069991787 -197.85072 0 1559300 -197.85072 -197.85072 -0.025525666 -0.014145958 -0.021539544 -0.040891497 -197.85072 0 1559400 -197.85072 -197.85072 0.04797985 0.031969979 -0.015475913 0.12744549 -197.85072 0 1559500 -197.85072 -197.85072 0.018552776 0.015976548 0.014743922 0.024937858 -197.85072 0 1559600 -197.85072 -197.85072 0.012249475 0.024716497 0.024976122 -0.012944195 -197.85072 0 1559700 -197.85072 -197.85072 0.0013515045 0.0048149505 0.011020572 -0.011781009 -197.85072 0 1559800 -197.85072 -197.85072 2.2367128e-05 1.3572124e-05 6.7969631e-05 -1.444037e-05 -197.85072 0 1559900 -197.85072 -197.85072 1.525638e-06 3.9883856e-06 -1.705445e-06 2.2939732e-06 -197.85072 0 1559922 -197.85072 -197.85072 1.4147394e-08 -2.1004127e-09 2.5688045e-09 4.1973791e-08 -197.85072 0 Loop time of 17.3099 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849533738 -197.850719008 -197.850719008 Force two-norm initial, final = 0.425318 2.2349e-10 Force max component initial, final = 0.38278 1.34923e-10 Final line search alpha, max atom move = 1 1.34923e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.843 | 14.843 | 14.843 | 0.0 | 85.75 Neigh | 0.94452 | 0.94452 | 0.94452 | 0.0 | 5.46 Comm | 0.58287 | 0.58287 | 0.58287 | 0.0 | 3.37 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.022407 | 0.022407 | 0.022407 | 0.0 | 0.13 Other | | 0.9172 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559922 -197.9024 -197.9024 -38.082171 52.532107 -12.868675 -153.90994 -197.9024 0 1560000 -197.90405 -197.90405 8.5641966 9.5566558 11.465393 4.6705416 -197.90405 0 1560100 -197.90416 -197.90416 -0.95530809 -8.4421004 -0.43631772 6.0124938 -197.90416 0 1560200 -197.90418 -197.90418 -0.24679816 0.12300737 0.15612663 -1.0195285 -197.90418 0 1560300 -197.90418 -197.90418 0.029447965 0.25044995 0.012022385 -0.17412844 -197.90418 0 1560400 -197.90418 -197.90418 -0.47332335 -0.56354724 -0.89298285 0.036560034 -197.90418 0 1560500 -197.90418 -197.90418 -0.34109669 -0.37445638 -0.050336517 -0.59849718 -197.90418 0 1560600 -197.90418 -197.90418 0.046586993 -0.1081001 -0.040053383 0.28791446 -197.90418 0 1560700 -197.90419 -197.90419 0.16846992 0.13488845 0.22284508 0.14767622 -197.90419 0 1560800 -197.90419 -197.90419 -0.0092743857 -0.0016093947 -0.023525472 -0.0026882903 -197.90419 0 1560900 -197.90419 -197.90419 0.018784679 0.051701217 0.024432808 -0.019779989 -197.90419 0 1561000 -197.90419 -197.90419 -0.0031328875 -0.01158244 -0.015068125 0.017251902 -197.90419 0 1561100 -197.90419 -197.90419 -1.0410488e-07 -1.0223742e-06 1.5994345e-06 -8.8937504e-07 -197.90419 0 1561200 -197.90419 -197.90419 3.2918912e-07 5.1781401e-07 2.8741971e-07 1.8233364e-07 -197.90419 0 1561244 -197.90419 -197.90419 -2.0801227e-09 -2.6024615e-09 -1.3342132e-09 -2.3036932e-09 -197.90419 0 Loop time of 23.1295 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.902399898 -197.904185902 -197.904185902 Force two-norm initial, final = 0.531119 4.65047e-11 Force max component initial, final = 0.494588 1.28063e-11 Final line search alpha, max atom move = 1 1.28063e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.848 | 19.848 | 19.848 | 0.0 | 85.81 Neigh | 1.4796 | 1.4796 | 1.4796 | 0.0 | 6.40 Comm | 0.42563 | 0.42563 | 0.42563 | 0.0 | 1.84 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0026541 | 0.0026541 | 0.0026541 | 0.0 | 0.01 Other | | 1.373 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 291 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561244 -197.95937 -197.95937 -36.497109 58.859007 -13.078398 -155.27194 -197.95937 0 1561300 -197.96107 -197.96107 0.16326855 5.5725983 -3.8888527 -1.1939399 -197.96107 0 1561400 -197.96124 -197.96124 4.0128415 4.4485053 4.0729865 3.5170328 -197.96124 0 1561500 -197.9613 -197.9613 -0.060815557 -0.32130837 0.3055935 -0.1667318 -197.9613 0 1561600 -197.9613 -197.9613 -0.052743937 0.077966751 -0.18668418 -0.049514384 -197.9613 0 1561700 -197.9613 -197.9613 -0.039083402 0.33070373 0.13393668 -0.58189062 -197.9613 0 1561800 -197.9613 -197.9613 -0.13037096 -0.20258249 -0.22108311 0.032552721 -197.9613 0 1561900 -197.9613 -197.9613 0.055219969 0.030676579 0.039931971 0.095051358 -197.9613 0 1562000 -197.9613 -197.9613 0.00069503668 -0.012229067 -0.0076708276 0.021985005 -197.9613 0 1562096 -197.9613 -197.9613 -0.0033382048 -0.0059885244 -0.011020065 0.0069939754 -197.9613 0 Loop time of 15.1748 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 = -197.959369326 -197.961301847 -197.961301847 Force two-norm initial, final = 0.54256 5.31153e-05 Force max component initial, final = 0.498802 3.53938e-05 Final line search alpha, max atom move = 1 3.53938e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 85.12 Neigh | 1.0409 | 1.0409 | 1.0409 | 0.0 | 6.86 Comm | 0.27083 | 0.27083 | 0.27083 | 0.0 | 1.78 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.15 Other | | 0.924 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23225 ave 23225 max 23225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23225 Ave neighs/atom = 200.216 Neighbor list builds = 220 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562096 -198.01762 -198.01762 -22.070986 68.88229 -3.4372498 -131.658 -198.01762 0 1562100 -198.01846 -198.01846 85.557892 143.07807 39.746274 73.849332 -198.01846 0 1562200 -198.01917 -198.01917 -3.057121 -2.9529289 4.9959212 -11.214355 -198.01917 0 1562300 -198.01922 -198.01922 0.90499198 0.48351562 0.58243439 1.6490259 -198.01922 0 1562400 -198.01922 -198.01922 0.29937537 0.34857566 0.40414735 0.14540309 -198.01922 0 1562500 -198.01922 -198.01922 0.028845721 0.058072685 0.010436802 0.018027678 -198.01922 0 1562600 -198.01922 -198.01922 0.009757032 -0.0091455783 0.053607053 -0.015190379 -198.01922 0 1562700 -198.01922 -198.01922 0.00032048812 0.00018553141 0.00066127722 0.00011465573 -198.01922 0 1562800 -198.01922 -198.01922 3.8406217e-05 0.00012411877 -0.0001992655 0.00019036537 -198.01922 0 1562802 -198.01922 -198.01922 -3.0059971e-08 -2.4508432e-07 4.2433325e-07 -2.6942885e-07 -198.01922 0 Loop time of 12.4804 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.017618909 -198.019221862 -198.019221862 Force two-norm initial, final = 0.485183 7.79757e-08 Force max component initial, final = 0.422796 1.60504e-08 Final line search alpha, max atom move = 0.5 8.02519e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 84.43 Neigh | 0.84658 | 0.84658 | 0.84658 | 0.0 | 6.78 Comm | 0.28058 | 0.28058 | 0.28058 | 0.0 | 2.25 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.01 Other | | 0.8143 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 180 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562802 -198.07121 -198.07121 -22.85877 59.138005 -6.3147018 -121.39961 -198.07121 0 1562900 -198.07273 -198.07273 -12.127992 -18.214571 -10.614552 -7.5548541 -198.07273 0 1563000 -198.07278 -198.07278 0.10936297 -0.16409133 -0.058399314 0.55057957 -198.07278 0 1563100 -198.07279 -198.07279 -0.11128264 0.30645306 -0.030117604 -0.61018337 -198.07279 0 1563200 -198.07279 -198.07279 -0.017549689 -0.22853781 0.14244321 0.033445536 -198.07279 0 1563300 -198.07279 -198.07279 -0.023283201 -0.014560902 -0.029313078 -0.025975624 -198.07279 0 1563400 -198.07279 -198.07279 -2.7994769e-05 -9.0921863e-05 0.00011570686 -0.0001087693 -198.07279 0 1563500 -198.07279 -198.07279 -2.7586167e-05 -2.6393391e-05 -3.2223643e-05 -2.4141467e-05 -198.07279 0 1563566 -198.07279 -198.07279 -1.3926427e-07 -4.0237405e-07 1.0517892e-07 -1.2059766e-07 -198.07279 0 Loop time of 13.7161 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.071214412 -198.072788286 -198.072788286 Force two-norm initial, final = 0.441595 4.89423e-09 Force max component initial, final = 0.389789 1.29131e-09 Final line search alpha, max atom move = 0.5 6.45653e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 85.11 Neigh | 1.0683 | 1.0683 | 1.0683 | 0.0 | 7.79 Comm | 0.41309 | 0.41309 | 0.41309 | 0.0 | 3.01 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.01 Other | | 0.5587 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 229 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563566 -198.11701 -198.11701 -19.285096 47.582082 -2.6132366 -102.82413 -198.11701 0 1563600 -198.11789 -198.11789 -14.109219 -22.945827 -13.688015 -5.6938154 -198.11789 0 1563700 -198.11799 -198.11799 -1.2129167 -2.3284773 -2.8178333 1.5075606 -198.11799 0 1563800 -198.11802 -198.11802 1.0284663 1.568106 1.8646574 -0.34736457 -198.11802 0 1563900 -198.11802 -198.11802 -0.38486184 -0.34238389 -0.37626914 -0.4359325 -198.11802 0 1564000 -198.11802 -198.11802 -0.032708605 -0.030516291 -0.028285118 -0.039324404 -198.11802 0 1564100 -198.11802 -198.11802 -0.014455141 -0.012379988 -0.020097042 -0.010888392 -198.11802 0 1564181 -198.11802 -198.11802 0.00097655353 0.0025715143 0.0030502175 -0.0026920712 -198.11802 0 Loop time of 11.7848 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.117007218 -198.118024736 -198.118024736 Force two-norm initial, final = 0.370303 1.54948e-05 Force max component initial, final = 0.330075 9.79083e-06 Final line search alpha, max atom move = 1 9.79083e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1974 | 9.1974 | 9.1974 | 0.0 | 78.04 Neigh | 1.5559 | 1.5559 | 1.5559 | 0.0 | 13.20 Comm | 0.38871 | 0.38871 | 0.38871 | 0.0 | 3.30 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.01 Other | | 0.6413 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 342 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564181 -198.15048 -198.15048 -23.10084 27.058067 0.34754528 -96.708132 -198.15048 0 1564200 -198.15102 -198.15102 -0.12940194 -3.503842 -3.0560446 6.1716808 -198.15102 0 1564300 -198.15118 -198.15118 -2.5077396 -3.3481864 -1.2895613 -2.8854709 -198.15118 0 1564400 -198.15119 -198.15119 -0.5152766 -0.9953206 -0.37716459 -0.17334459 -198.15119 0 1564500 -198.15119 -198.15119 -0.30940745 0.17460915 -0.028054944 -1.0747766 -198.15119 0 1564600 -198.15119 -198.15119 -0.3555838 -0.50101866 -1.1506987 0.58496596 -198.15119 0 1564700 -198.15119 -198.15119 -0.001683047 -0.042664996 -0.026350085 0.06396594 -198.15119 0 1564800 -198.15119 -198.15119 0.04091829 -0.014131966 -0.041219666 0.1781065 -198.15119 0 1564900 -198.15119 -198.15119 0.0011728527 -0.00059678612 0.0090352746 -0.0049199303 -198.15119 0 1565000 -198.15119 -198.15119 9.0657094e-06 -9.2049902e-06 6.7901087e-06 2.961201e-05 -198.15119 0 1565100 -198.15119 -198.15119 4.8764284e-06 -8.0758873e-06 -6.334539e-06 2.9039712e-05 -198.15119 0 1565110 -198.15119 -198.15119 4.2762364e-06 4.5565406e-05 1.3118692e-06 -3.4048567e-05 -198.15119 0 Loop time of 16.0336 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.150478951 -198.151191369 -198.151191369 Force two-norm initial, final = 0.326633 1.8307e-07 Force max component initial, final = 0.310402 1.46205e-07 Final line search alpha, max atom move = 1 1.46205e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.147 | 14.147 | 14.147 | 0.0 | 88.24 Neigh | 0.8177 | 0.8177 | 0.8177 | 0.0 | 5.10 Comm | 0.39189 | 0.39189 | 0.39189 | 0.0 | 2.44 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.01 Other | | 0.6745 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 1565110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565110 -198.16898 -198.16898 -1.6098852 19.406648 11.237265 -35.473568 -198.16898 0 1565200 -198.16913 -198.16913 0.54281117 0.5441853 0.86901197 0.21523623 -198.16913 0 1565300 -198.16913 -198.16913 -0.10615381 -0.082988361 -0.056730635 -0.17874243 -198.16913 0 1565400 -198.16914 -198.16914 -0.1821909 -0.052264276 -0.39057837 -0.10373005 -198.16914 0 1565500 -198.16914 -198.16914 -0.00068873787 -0.0092993006 0.016508127 -0.0092750403 -198.16914 0 1565600 -198.16914 -198.16914 5.1040313e-05 5.1924293e-05 5.1374796e-05 4.982185e-05 -198.16914 0 1565700 -198.16914 -198.16914 3.1752417e-07 -3.4261092e-07 8.5281739e-07 4.4236603e-07 -198.16914 0 1565764 -198.16914 -198.16914 2.1067254e-08 2.0551586e-08 1.9577835e-10 4.2454398e-08 -198.16914 0 Loop time of 10.9609 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168977046 -198.169135331 -198.169135331 Force two-norm initial, final = 0.137547 1.92679e-10 Force max component initial, final = 0.113842 1.36258e-10 Final line search alpha, max atom move = 1 1.36258e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.861 | 9.861 | 9.861 | 0.0 | 89.97 Neigh | 0.21312 | 0.21312 | 0.21312 | 0.0 | 1.94 Comm | 0.15862 | 0.15862 | 0.15862 | 0.0 | 1.45 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.01 Other | | 0.7265 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 1565764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565764 -198.17046 -198.17046 5.4872323 -2.3474525 16.740559 2.0685901 -198.17046 0 1565800 -198.17047 -198.17047 -0.12330147 0.049616599 -0.06364293 -0.35587809 -198.17047 0 1565900 -198.17047 -198.17047 -0.048196543 -0.055082189 -0.013829619 -0.075677822 -198.17047 0 1566000 -198.17047 -198.17047 -0.058822574 -0.028498581 -0.022354884 -0.12561426 -198.17047 0 1566100 -198.17047 -198.17047 -0.0085420696 0.035174582 -0.016608141 -0.04419265 -198.17047 0 1566147 -198.17047 -198.17047 1.8334813e-06 -2.5368386e-05 8.4313274e-05 -5.3444444e-05 -198.17047 0 Loop time of 6.30731 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170461803 -198.170469428 -198.170469428 Force two-norm initial, final = 0.0550421 1.09376e-06 Force max component initial, final = 0.053723 2.70567e-07 Final line search alpha, max atom move = 1 2.70567e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7607 | 5.7607 | 5.7607 | 0.0 | 91.33 Neigh | 0.025207 | 0.025207 | 0.025207 | 0.0 | 0.40 Comm | 0.076875 | 0.076875 | 0.076875 | 0.0 | 1.22 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.01 Other | | 0.4436 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1566147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566147 -198.15528 -198.15528 6.6317295 -31.432771 18.207993 33.119966 -198.15528 0 1566200 -198.15541 -198.15541 3.8433225 4.7635732 4.0653173 2.7010772 -198.15541 0 1566300 -198.15541 -198.15541 -0.10287891 -0.25042357 -0.077344028 0.019130874 -198.15541 0 1566400 -198.15541 -198.15541 -0.033451295 -0.043797486 -0.08398322 0.027426822 -198.15541 0 1566500 -198.15541 -198.15541 -0.034294103 0.078745655 -0.34503116 0.1634032 -198.15541 0 1566600 -198.15541 -198.15541 0.0013574665 -0.00013955723 0.0035400832 0.0006718735 -198.15541 0 1566700 -198.15541 -198.15541 0.0028748143 0.00049944115 0.0066061743 0.0015188276 -198.15541 0 1566800 -198.15541 -198.15541 5.7584035e-05 -8.476183e-05 0.0001532336 0.00010428034 -198.15541 0 1566900 -198.15541 -198.15541 8.5419267e-06 3.9799545e-06 3.3250011e-06 1.8320824e-05 -198.15541 0 1567000 -198.15541 -198.15541 4.59788e-07 -7.6374586e-06 4.7129938e-07 8.5455233e-06 -198.15541 0 1567011 -198.15541 -198.15541 -4.2596436e-06 -3.7970749e-06 4.8803032e-07 -9.4698862e-06 -198.15541 0 Loop time of 14.3947 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155282706 -198.155411459 -198.155411459 Force two-norm initial, final = 0.159592 3.35538e-08 Force max component initial, final = 0.10629 3.03896e-08 Final line search alpha, max atom move = 1 3.03896e-08 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.353 | 13.353 | 13.353 | 0.0 | 92.77 Neigh | 0.19917 | 0.19917 | 0.19917 | 0.0 | 1.38 Comm | 0.1773 | 0.1773 | 0.1773 | 0.0 | 1.23 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.14 Modify | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.15 Other | | 0.6222 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 1567011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567011 -198.12554 -198.12554 4.0445379 -59.302902 12.158891 59.277625 -198.12554 0 1567100 -198.12593 -198.12593 -1.5222904 -2.0421772 -3.7411696 1.2164755 -198.12593 0 1567200 -198.12594 -198.12594 0.020837757 -0.045039789 -0.62169881 0.72925187 -198.12594 0 1567300 -198.12594 -198.12594 -0.020067174 -0.30946123 -0.08079285 0.33005256 -198.12594 0 1567400 -198.12594 -198.12594 0.0096702243 -0.0029014097 0.011323594 0.020588488 -198.12594 0 1567500 -198.12594 -198.12594 0.010018822 0.014519707 0.0011377502 0.01439901 -198.12594 0 1567600 -198.12594 -198.12594 0.0021427466 0.0035976439 -0.00044065996 0.0032712559 -198.12594 0 1567700 -198.12594 -198.12594 0.00012623051 0.00015093606 6.0337571e-05 0.0001674179 -198.12594 0 1567800 -198.12594 -198.12594 1.214569e-07 -3.1971106e-07 6.7583814e-07 8.2436267e-09 -198.12594 0 1567900 -198.12594 -198.12594 -3.7830786e-09 -3.7750135e-09 -2.643475e-09 -4.9307474e-09 -198.12594 0 1567931 -198.12594 -198.12594 -1.6689268e-09 1.3207828e-08 -2.5611656e-08 7.3970467e-09 -198.12594 0 Loop time of 15.6064 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125540455 -198.125942223 -198.125942223 Force two-norm initial, final = 0.275465 9.76992e-11 Force max component initial, final = 0.190326 8.21918e-11 Final line search alpha, max atom move = 1 8.21918e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 88.85 Neigh | 0.52415 | 0.52415 | 0.52415 | 0.0 | 3.36 Comm | 0.40411 | 0.40411 | 0.40411 | 0.0 | 2.59 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.01 Other | | 0.8101 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1567931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567931 -198.08541 -198.08541 11.565826 -70.967258 19.768703 85.896033 -198.08541 0 1568000 -198.08617 -198.08617 -0.77925585 -0.74243155 -0.77835732 -0.81697868 -198.08617 0 1568100 -198.08618 -198.08618 -0.041635303 0.10455953 0.31791416 -0.5473796 -198.08618 0 1568200 -198.08618 -198.08618 0.033937823 0.048059664 0.063889958 -0.010136155 -198.08618 0 1568300 -198.08618 -198.08618 -0.00087144018 -0.0073022107 -0.00073522273 0.0054231129 -198.08618 0 1568400 -198.08618 -198.08618 0.00040837635 -0.0022319368 7.9746381e-05 0.0033773194 -198.08618 0 1568500 -198.08618 -198.08618 1.2706438e-05 -9.6596001e-05 0.00014680067 -1.2085352e-05 -198.08618 0 1568600 -198.08618 -198.08618 2.2302534e-07 1.2219561e-06 8.9763225e-07 -1.4505124e-06 -198.08618 0 1568667 -198.08618 -198.08618 -4.2811879e-08 -1.1365241e-07 3.608505e-08 -5.0868274e-08 -198.08618 0 Loop time of 12.3733 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.085409359 -198.086179479 -198.086179479 Force two-norm initial, final = 0.368416 5.61531e-10 Force max component initial, final = 0.275687 3.64914e-10 Final line search alpha, max atom move = 1 3.64914e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 89.85 Neigh | 0.30933 | 0.30933 | 0.30933 | 0.0 | 2.50 Comm | 0.26599 | 0.26599 | 0.26599 | 0.0 | 2.15 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.6791 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568667 -198.03858 -198.03858 20.808628 -71.624741 24.806791 109.24383 -198.03858 0 1568700 -198.03962 -198.03962 -5.2896315 -3.4557899 -0.90981705 -11.503287 -198.03962 0 1568800 -198.03969 -198.03969 1.1009063 1.2696358 1.7324632 0.3006199 -198.03969 0 1568900 -198.03969 -198.03969 0.28752189 0.38699451 0.63512738 -0.15955623 -198.03969 0 1569000 -198.03969 -198.03969 0.0061743271 0.0063115954 0.020313825 -0.0081024385 -198.03969 0 1569081 -198.03969 -198.03969 -0.00038555004 -0.0013737584 0.0015069864 -0.0012898781 -198.03969 0 Loop time of 7.18094 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.038584201 -198.03968956 -198.03968956 Force two-norm initial, final = 0.433104 8.75608e-06 Force max component initial, final = 0.350651 4.8371e-06 Final line search alpha, max atom move = 1 4.8371e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2254 | 6.2254 | 6.2254 | 0.0 | 86.69 Neigh | 0.46634 | 0.46634 | 0.46634 | 0.0 | 6.49 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 1.45 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.01 Other | | 0.3838 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 87 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 : 1569081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569081 -198.07328 -198.07328 -14.915384 1.8176811 31.273941 -77.837775 -198.07328 0 1569100 -198.0737 -198.0737 -14.529224 -19.955306 -8.9578274 -14.674537 -198.0737 0 1569200 -198.07382 -198.07382 -5.0250715 -7.1401242 -2.8973864 -5.0377039 -198.07382 0 1569300 -198.07383 -198.07383 -2.0125317 -3.1707893 -2.8209231 -0.045882687 -198.07383 0 1569400 -198.07384 -198.07384 0.153115 0.048452691 -0.023298091 0.43419041 -198.07384 0 1569500 -198.07384 -198.07384 0.007357665 0.00081378818 0.007560923 0.013698284 -198.07384 0 1569600 -198.07384 -198.07384 0.0018997326 0.024468323 -0.02217819 0.0034090648 -198.07384 0 1569618 -198.07384 -198.07384 0.00011929861 -0.00036157902 0.0010056608 -0.000286186 -198.07384 0 Loop time of 9.68862 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.073276016 -198.073835248 -198.073835248 Force two-norm initial, final = 0.274295 4.0335e-06 Force max component initial, final = 0.249879 3.22768e-06 Final line search alpha, max atom move = 1 3.22768e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.145 | 8.145 | 8.145 | 0.0 | 84.07 Neigh | 0.83854 | 0.83854 | 0.83854 | 0.0 | 8.65 Comm | 0.27609 | 0.27609 | 0.27609 | 0.0 | 2.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.01 Other | | 0.4277 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 189 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569618 -198.02758 -198.02758 8.2878822 -88.128968 19.531097 93.461517 -198.02758 0 1569700 -198.02846 -198.02846 -1.7932259 -3.063281 -0.40492105 -1.9114755 -198.02846 0 1569800 -198.0285 -198.0285 -2.4383608 -1.8344464 -4.9038312 -0.57680468 -198.0285 0 1569900 -198.0285 -198.0285 -1.5534654 -1.5534711 -1.8339256 -1.2729997 -198.0285 0 1570000 -198.0285 -198.0285 0.31922632 0.048855307 0.49446117 0.41436248 -198.0285 0 1570100 -198.0285 -198.0285 0.01126291 0.044030972 -0.0021354664 -0.0081067752 -198.0285 0 1570200 -198.0285 -198.0285 -0.017417329 -0.010112415 -0.0091617926 -0.032977781 -198.0285 0 1570300 -198.0285 -198.0285 -0.029505253 -0.070768022 -0.011991075 -0.0057566631 -198.0285 0 1570400 -198.0285 -198.0285 -1.7522103e-05 -4.1967586e-05 -3.2742125e-06 -7.3245095e-06 -198.0285 0 1570500 -198.0285 -198.0285 -1.9616005e-06 -2.5569969e-06 -1.4409933e-06 -1.8868112e-06 -198.0285 0 1570517 -198.0285 -198.0285 -1.8171279e-08 -4.4207351e-07 -4.1495034e-07 8.0251002e-07 -198.0285 0 Loop time of 15.8712 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.027577629 -198.028503164 -198.028503164 Force two-norm initial, final = 0.422783 6.29715e-09 Force max component initial, final = 0.300004 2.57546e-09 Final line search alpha, max atom move = 1 2.57546e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 88.22 Neigh | 0.81124 | 0.81124 | 0.81124 | 0.0 | 5.11 Comm | 0.37689 | 0.37689 | 0.37689 | 0.0 | 2.37 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.14 Other | | 0.659 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570517 -197.98264 -197.98264 14.178684 -73.456301 20.342965 95.649389 -197.98264 0 1570600 -197.98358 -197.98358 2.6715646 1.9807923 2.6480399 3.3858617 -197.98358 0 1570700 -197.98362 -197.98362 -2.3625251 -2.4083241 -2.4101198 -2.2691315 -197.98362 0 1570800 -197.98362 -197.98362 0.28834582 0.042595539 -0.019794768 0.84223669 -197.98362 0 1570900 -197.98362 -197.98362 -0.086817394 -0.068944896 -0.032574628 -0.15893266 -197.98362 0 1571000 -197.98362 -197.98362 -0.18472963 -0.13818568 -0.097149085 -0.31885412 -197.98362 0 1571100 -197.98362 -197.98362 0.014503862 0.023315584 0.021646484 -0.0014504829 -197.98362 0 1571200 -197.98362 -197.98362 -0.017391747 -0.0052262899 -0.08161095 0.034662 -197.98362 0 1571300 -197.98362 -197.98362 0.00066648903 0.0013421935 -3.7659193e-05 0.00069493279 -197.98362 0 1571400 -197.98362 -197.98362 1.3457105e-05 -6.7858499e-06 -3.6477283e-06 5.0804894e-05 -197.98362 0 1571500 -197.98362 -197.98362 2.0469678e-07 3.0425529e-07 7.7022997e-08 2.3281206e-07 -197.98362 0 1571600 -197.98362 -197.98362 -7.6448684e-08 6.1367341e-07 -8.4664333e-07 3.6238699e-09 -197.98362 0 1571700 -197.98362 -197.98362 3.0658562e-09 -1.0760063e-08 1.4622251e-08 5.3353808e-09 -197.98362 0 1571718 -197.98362 -197.98362 3.7700762e-09 4.6090811e-09 2.8631327e-09 3.8380148e-09 -197.98362 0 Loop time of 21.1616 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.98263525 -197.98362445 -197.98362445 Force two-norm initial, final = 0.39884 2.77357e-11 Force max component initial, final = 0.307046 1.48021e-11 Final line search alpha, max atom move = 1 1.48021e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.375 | 18.375 | 18.375 | 0.0 | 86.83 Neigh | 1.274 | 1.274 | 1.274 | 0.0 | 6.02 Comm | 0.46666 | 0.46666 | 0.46666 | 0.0 | 2.21 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.022785 | 0.022785 | 0.022785 | 0.0 | 0.11 Other | | 1.023 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 268 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571718 -197.94163 -197.94163 12.52635 -68.339074 13.367248 92.550877 -197.94163 0 1571800 -197.94241 -197.94241 0.9476081 0.016154544 -1.3778956 4.2045653 -197.94241 0 1571900 -197.94243 -197.94243 -0.7882608 -0.83758165 -2.8753349 1.3481341 -197.94243 0 1572000 -197.94243 -197.94243 0.048835814 0.11599369 -0.15964216 0.19015592 -197.94243 0 1572100 -197.94243 -197.94243 0.0074713047 -0.041163416 -0.062393925 0.12597126 -197.94243 0 1572200 -197.94243 -197.94243 -0.0015566013 -0.00051642246 0.00034222992 -0.0044956115 -197.94243 0 1572300 -197.94243 -197.94243 -1.7929745e-05 -7.2814162e-05 -6.3771681e-06 2.5402094e-05 -197.94243 0 1572306 -197.94243 -197.94243 0.00010613607 -0.0002721698 0.00011317878 0.00047739921 -197.94243 0 Loop time of 10.1079 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.941628541 -197.942425916 -197.942425916 Force two-norm initial, final = 0.377417 1.81079e-06 Force max component initial, final = 0.297152 1.53254e-06 Final line search alpha, max atom move = 1 1.53254e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9387 | 8.9387 | 8.9387 | 0.0 | 88.43 Neigh | 0.40543 | 0.40543 | 0.40543 | 0.0 | 4.01 Comm | 0.23199 | 0.23199 | 0.23199 | 0.0 | 2.30 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.01 Other | | 0.5303 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 1572306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572306 -197.90638 -197.90638 25.191593 -45.112477 21.855861 98.831395 -197.90638 0 1572400 -197.90715 -197.90715 2.4604478 3.8505637 -1.0329501 4.5637298 -197.90715 0 1572500 -197.90718 -197.90718 1.4085156 1.8568919 1.5106766 0.85797839 -197.90718 0 1572600 -197.90718 -197.90718 0.14369348 0.1410885 0.22920945 0.060782486 -197.90718 0 1572700 -197.90718 -197.90718 -0.0021840812 -0.0061478127 -0.0062668093 0.0058623786 -197.90718 0 1572800 -197.90718 -197.90718 -7.1738479e-06 -6.1052572e-05 -8.7856346e-05 0.00012738737 -197.90718 0 1572900 -197.90718 -197.90718 -5.4303545e-05 -3.5138995e-05 -7.7796182e-05 -4.9975459e-05 -197.90718 0 1573000 -197.90718 -197.90718 -1.3294856e-07 -1.453263e-07 -1.1956084e-07 -1.3395853e-07 -197.90718 0 1573100 -197.90718 -197.90718 -2.5028728e-10 -2.9427169e-09 -2.1264286e-10 2.4044979e-09 -197.90718 0 1573105 -197.90718 -197.90718 4.7612767e-09 3.5801699e-09 6.3015341e-09 4.4021262e-09 -197.90718 0 Loop time of 13.7022 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.906381088 -197.90718289 -197.90718289 Force two-norm initial, final = 0.360416 3.80221e-11 Force max component initial, final = 0.317346 2.02371e-11 Final line search alpha, max atom move = 1 2.02371e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.111 | 12.111 | 12.111 | 0.0 | 88.39 Neigh | 0.60101 | 0.60101 | 0.60101 | 0.0 | 4.39 Comm | 0.20441 | 0.20441 | 0.20441 | 0.0 | 1.49 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.16 Other | | 0.7632 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573105 -197.88012 -197.88012 12.023449 -41.865735 13.327851 64.60823 -197.88012 0 1573200 -197.88048 -197.88048 1.9209555 2.6871002 2.1483626 0.92740375 -197.88048 0 1573300 -197.88048 -197.88048 -0.040255137 -0.096893439 -0.021922249 -0.0019497223 -197.88048 0 1573400 -197.88048 -197.88048 0.0085450154 -0.02670279 -0.038739082 0.091076918 -197.88048 0 1573500 -197.88048 -197.88048 0.00012959797 -0.00068737211 0.0014730029 -0.00039683683 -197.88048 0 1573600 -197.88048 -197.88048 -4.6415441e-07 3.9908728e-06 -1.6607477e-05 1.1224141e-05 -197.88048 0 1573700 -197.88048 -197.88048 -1.9912842e-09 4.4005787e-08 -7.2505833e-08 2.2526193e-08 -197.88048 0 1573800 -197.88048 -197.88048 8.2468222e-10 1.1947802e-09 1.270765e-09 8.5014593e-12 -197.88048 0 1573819 -197.88048 -197.88048 -1.3978728e-09 -7.4155667e-10 -1.7897031e-09 -1.6623587e-09 -197.88048 0 Loop time of 11.8733 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.88011893 -197.880482484 -197.880482484 Force two-norm initial, final = 0.254587 8.90029e-12 Force max component initial, final = 0.207507 5.74824e-12 Final line search alpha, max atom move = 1 5.74824e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.704 | 10.704 | 10.704 | 0.0 | 90.15 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.16 Comm | 0.27956 | 0.27956 | 0.27956 | 0.0 | 2.35 Output | 0.041091 | 0.041091 | 0.041091 | 0.0 | 0.35 Modify | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.15 Other | | 0.6926 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1573819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573819 -197.86416 -197.86416 18.869956 -28.919873 17.26227 68.267471 -197.86416 0 1573900 -197.86443 -197.86443 0.58537363 0.79257464 -2.6629947 3.6265409 -197.86443 0 1574000 -197.86444 -197.86444 -0.71947281 -1.1267404 -1.0011788 -0.030499185 -197.86444 0 1574100 -197.86444 -197.86444 0.11896463 0.073830903 0.13464934 0.14841364 -197.86444 0 1574200 -197.86444 -197.86444 0.010791006 0.013130419 0.0083372393 0.010905361 -197.86444 0 1574300 -197.86444 -197.86444 0.003031981 0.0038751084 0.0042370105 0.00098382401 -197.86444 0 1574400 -197.86444 -197.86444 3.8232033e-06 -2.1277427e-05 7.6529294e-05 -4.3782257e-05 -197.86444 0 1574500 -197.86444 -197.86444 3.2689996e-06 2.7084997e-06 3.1928921e-06 3.905607e-06 -197.86444 0 1574515 -197.86444 -197.86444 -8.8505845e-08 -7.1563637e-08 -8.6863913e-08 -1.0708998e-07 -197.86444 0 Loop time of 11.6892 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.864155232 -197.864441762 -197.864441762 Force two-norm initial, final = 0.246452 1.6706e-09 Force max component initial, final = 0.219279 3.58873e-10 Final line search alpha, max atom move = 1 3.58873e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 90.81 Neigh | 0.32357 | 0.32357 | 0.32357 | 0.0 | 2.77 Comm | 0.20261 | 0.20261 | 0.20261 | 0.0 | 1.73 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.15 Other | | 0.5305 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1574515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574515 -197.8588 -197.8588 4.9032297 -6.4960139 3.8354764 17.370227 -197.8588 0 1574600 -197.85883 -197.85883 0.1310056 -0.72642365 0.69376715 0.42567329 -197.85883 0 1574700 -197.85883 -197.85883 0.0012002337 -0.060250337 0.043728193 0.020122846 -197.85883 0 1574800 -197.85883 -197.85883 0.00012509142 0.00035512279 0.0053680813 -0.0053479298 -197.85883 0 1574900 -197.85883 -197.85883 0.0042676959 0.0040468149 0.0033957271 0.0053605457 -197.85883 0 1575000 -197.85883 -197.85883 7.5958765e-09 2.7696839e-07 2.021045e-08 -2.7439121e-07 -197.85883 0 1575100 -197.85883 -197.85883 -7.2682626e-10 -8.5625389e-10 2.831224e-11 -1.3525371e-09 -197.85883 0 1575124 -197.85883 -197.85883 -7.7013185e-09 -5.3297908e-09 -1.0256823e-08 -7.517342e-09 -197.85883 0 Loop time of 10.0202 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.85880312 -197.858834442 -197.858834442 Force two-norm initial, final = 0.0621993 4.56026e-11 Force max component initial, final = 0.0558011 3.29503e-11 Final line search alpha, max atom move = 1 3.29503e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1132 | 9.1132 | 9.1132 | 0.0 | 90.95 Neigh | 0.14578 | 0.14578 | 0.14578 | 0.0 | 1.45 Comm | 0.32918 | 0.32918 | 0.32918 | 0.0 | 3.29 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.21 Other | | 0.4103 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1575124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575124 -197.86268 -197.86268 -2.0158937 3.5669515 -2.2921844 -7.3224481 -197.86268 0 1575200 -197.86269 -197.86269 0.094340025 -0.3220627 -0.15266035 0.75774312 -197.86269 0 1575300 -197.86269 -197.86269 0.014441804 -0.0057488016 0.032818516 0.016255699 -197.86269 0 1575400 -197.86269 -197.86269 0.0045888257 -0.034953351 -0.03349109 0.082210918 -197.86269 0 1575500 -197.86269 -197.86269 -0.028632854 -0.029044158 -0.033009893 -0.023844511 -197.86269 0 1575600 -197.86269 -197.86269 -4.0860544e-05 -0.00027913921 9.797718e-05 5.8580395e-05 -197.86269 0 1575663 -197.86269 -197.86269 0.00022373888 -0.0001996954 -9.7064055e-05 0.00096797609 -197.86269 0 Loop time of 8.9281 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.862680738 -197.862689327 -197.862689327 Force two-norm initial, final = 0.0279828 3.21304e-06 Force max component initial, final = 0.0235239 3.1097e-06 Final line search alpha, max atom move = 1 3.1097e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2031 | 8.2031 | 8.2031 | 0.0 | 91.88 Neigh | 0.0050569 | 0.0050569 | 0.0050569 | 0.0 | 0.06 Comm | 0.089724 | 0.089724 | 0.089724 | 0.0 | 1.00 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.24 Other | | 0.6085 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 1575663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575663 -197.87645 -197.87645 2.6808438 18.663776 -7.139578 -3.4816669 -197.87645 0 1575700 -197.87651 -197.87651 -3.3745796 -1.4560316 -5.1452491 -3.522458 -197.87651 0 1575800 -197.87652 -197.87652 0.93637907 0.90068734 0.26695097 1.6414989 -197.87652 0 1575900 -197.87653 -197.87653 -0.25096532 0.52051203 -0.2243751 -1.0490329 -197.87653 0 1576000 -197.87653 -197.87653 -0.041997397 -0.16814754 -0.0045656424 0.046720994 -197.87653 0 1576100 -197.87653 -197.87653 0.0024683461 -0.0057255815 0.011423938 0.0017066815 -197.87653 0 1576200 -197.87653 -197.87653 0.0024505172 0.0034546196 -4.8191347e-06 0.0039017512 -197.87653 0 1576300 -197.87653 -197.87653 0.00082852664 -0.00089228798 0.00055502932 0.0028228386 -197.87653 0 1576400 -197.87653 -197.87653 -1.3025949e-05 -5.6781479e-05 -2.0643758e-06 1.9768007e-05 -197.87653 0 1576500 -197.87653 -197.87653 -4.7285266e-06 -4.3694726e-06 -4.1866997e-06 -5.6294075e-06 -197.87653 0 1576592 -197.87653 -197.87653 -5.4974083e-09 -2.3465013e-08 4.1091274e-09 2.8636611e-09 -197.87653 0 Loop time of 15.5278 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.876452739 -197.876534128 -197.876534128 Force two-norm initial, final = 0.0683188 1.221e-10 Force max component initial, final = 0.0599578 7.53813e-11 Final line search alpha, max atom move = 1 7.53813e-11 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.782 | 13.782 | 13.782 | 0.0 | 88.76 Neigh | 0.36457 | 0.36457 | 0.36457 | 0.0 | 2.35 Comm | 0.2726 | 0.2726 | 0.2726 | 0.0 | 1.76 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.018099 | 0.018099 | 0.018099 | 0.0 | 0.12 Other | | 1.09 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1576592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576592 -197.89982 -197.89982 -4.6764611 44.239862 -12.689427 -45.579818 -197.89982 0 1576600 -197.89999 -197.89999 -13.89407 -2.8639495 -18.148547 -20.669713 -197.89999 0 1576700 -197.90006 -197.90006 0.028830914 -0.043268387 -0.69015698 0.81991811 -197.90006 0 1576800 -197.90007 -197.90007 -0.040818727 -0.053263674 -0.026664279 -0.042528228 -197.90007 0 1576900 -197.90007 -197.90007 -0.035743319 0.021562697 -0.0085197328 -0.12027292 -197.90007 0 1577000 -197.90007 -197.90007 -0.022113682 -0.012135982 0.10151425 -0.15571932 -197.90007 0 1577100 -197.90007 -197.90007 -0.029366986 -0.08068532 -0.050594001 0.043178362 -197.90007 0 1577200 -197.90007 -197.90007 0.0055573598 0.029419114 0.012042299 -0.024789333 -197.90007 0 1577300 -197.90007 -197.90007 -0.0002495693 -0.00065378053 0.0010514941 -0.0011464215 -197.90007 0 1577400 -197.90007 -197.90007 4.9915146e-06 -3.9418767e-06 1.3740794e-05 5.1756268e-06 -197.90007 0 1577500 -197.90007 -197.90007 -1.3867531e-08 3.3422833e-07 -4.00015e-07 2.4184076e-08 -197.90007 0 1577600 -197.90007 -197.90007 -5.9476858e-10 -3.5482209e-09 5.8121787e-11 1.7057934e-09 -197.90007 0 1577662 -197.90007 -197.90007 -3.8625364e-10 -6.032265e-10 -4.6549485e-10 -9.0039572e-11 -197.90007 0 Loop time of 17.7576 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.899817922 -197.900065653 -197.900065653 Force two-norm initial, final = 0.211073 3.02608e-12 Force max component initial, final = 0.146433 1.93756e-12 Final line search alpha, max atom move = 1 1.93756e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.087 | 16.087 | 16.087 | 0.0 | 90.59 Neigh | 0.37161 | 0.37161 | 0.37161 | 0.0 | 2.09 Comm | 0.34482 | 0.34482 | 0.34482 | 0.0 | 1.94 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.01 Other | | 0.9513 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1577662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577662 -197.93161 -197.93161 -8.3455826 45.317175 -19.132957 -51.220966 -197.93161 0 1577700 -197.93201 -197.93201 -0.48215068 -0.27975082 0.67168162 -1.8383828 -197.93201 0 1577800 -197.93205 -197.93205 -0.86773839 -2.3299425 -0.93867296 0.66540033 -197.93205 0 1577900 -197.93206 -197.93206 0.35997116 0.062646526 -0.28393914 1.3012061 -197.93206 0 1578000 -197.93206 -197.93206 -0.36906217 -0.21310487 0.22343517 -1.1175168 -197.93206 0 1578100 -197.93206 -197.93206 0.00046122402 0.05935197 0.0089797768 -0.066948075 -197.93206 0 1578200 -197.93206 -197.93206 0.0032060393 -0.028498119 -0.025563822 0.063680059 -197.93206 0 1578300 -197.93206 -197.93206 -0.006440015 0.012282855 0.007194128 -0.038797028 -197.93206 0 1578400 -197.93206 -197.93206 0.0090157673 -0.15213909 0.038019927 0.14116647 -197.93206 0 1578500 -197.93206 -197.93206 0.0016871751 -0.0056233676 0.018285112 -0.0076002187 -197.93206 0 1578600 -197.93206 -197.93206 0.00038126425 6.5084473e-05 0.00059141134 0.00048729692 -197.93206 0 1578700 -197.93206 -197.93206 0.0002390247 0.00059802718 -0.00044639686 0.00056544378 -197.93206 0 1578800 -197.93206 -197.93206 2.0898381e-07 4.0825135e-07 1.635677e-07 5.5132362e-08 -197.93206 0 1578878 -197.93206 -197.93206 1.2477041e-08 2.3668509e-08 -4.6475658e-08 6.0238273e-08 -197.93206 0 Loop time of 20.5677 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.931610983 -197.932062282 -197.932062282 Force two-norm initial, final = 0.233254 2.56384e-10 Force max component initial, final = 0.164546 1.93527e-10 Final line search alpha, max atom move = 1 1.93527e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 88.27 Neigh | 0.63637 | 0.63637 | 0.63637 | 0.0 | 3.09 Comm | 0.36256 | 0.36256 | 0.36256 | 0.0 | 1.76 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 0.01 Other | | 1.412 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578878 -197.97006 -197.97006 -26.243841 46.303962 -22.327442 -102.70804 -197.97006 0 1578900 -197.97079 -197.97079 -1.6784438 2.1756767 -10.48166 3.2706515 -197.97079 0 1579000 -197.97093 -197.97093 -0.061503836 0.46945775 -0.43942394 -0.21454532 -197.97093 0 1579100 -197.97095 -197.97095 -0.048412342 -0.0070865443 0.0770355 -0.21518598 -197.97095 0 1579200 -197.97095 -197.97095 0.078463713 0.22144698 0.36688378 -0.35293961 -197.97095 0 1579300 -197.97095 -197.97095 0.005817517 0.053444275 -0.049152332 0.013160608 -197.97095 0 1579400 -197.97095 -197.97095 9.1847225e-05 0.00044324315 -0.00018418249 1.6481016e-05 -197.97095 0 1579500 -197.97095 -197.97095 5.8956672e-05 0.00012740269 -2.2013432e-05 7.1480755e-05 -197.97095 0 1579600 -197.97095 -197.97095 -1.5487842e-06 -1.4647343e-06 -1.4316513e-06 -1.749967e-06 -197.97095 0 1579700 -197.97095 -197.97095 -1.4756372e-09 -1.4132322e-09 -1.8393337e-09 -1.1743459e-09 -197.97095 0 1579800 -197.97095 -197.97095 7.532977e-10 9.7109352e-10 -1.02411e-09 2.3129096e-09 -197.97095 0 1579821 -197.97095 -197.97095 -1.3909219e-10 -8.3330723e-10 -6.899481e-11 4.8502548e-10 -197.97095 0 Loop time of 16.102 on 1 procs for 943 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.970064867 -197.970950451 -197.970950451 Force two-norm initial, final = 0.373794 3.39892e-12 Force max component initial, final = 0.329926 2.67571e-12 Final line search alpha, max atom move = 1 2.67571e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 88.76 Neigh | 0.54776 | 0.54776 | 0.54776 | 0.0 | 3.40 Comm | 0.30467 | 0.30467 | 0.30467 | 0.0 | 1.89 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 0.955 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1579821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579821 -198.01321 -198.01321 -15.858592 62.324368 -24.205262 -85.694881 -198.01321 0 1579900 -198.01412 -198.01412 -5.9884301 -7.1365879 2.3669203 -13.195623 -198.01412 0 1580000 -198.01415 -198.01415 2.071524 2.5848019 1.4903315 2.1394385 -198.01415 0 1580100 -198.01416 -198.01416 -0.083138003 0.45465864 0.72639915 -1.4304718 -198.01416 0 1580200 -198.01416 -198.01416 -0.22558875 -0.43632731 0.091015029 -0.33145395 -198.01416 0 1580300 -198.01417 -198.01417 -0.0066046968 -0.015577463 0.0028355225 -0.00707215 -198.01417 0 1580400 -198.01417 -198.01417 -0.0064189323 -0.0072895735 -0.0061885804 -0.0057786429 -198.01417 0 1580500 -198.01417 -198.01417 -2.2663407e-07 -3.8059893e-06 -6.6453976e-06 9.7714846e-06 -198.01417 0 1580600 -198.01417 -198.01417 2.9756399e-09 -4.1115434e-09 1.2737181e-08 3.0128181e-10 -198.01417 0 1580700 -198.01417 -198.01417 2.2722004e-09 -2.6680493e-09 8.9118009e-09 5.728495e-10 -198.01417 0 1580747 -198.01417 -198.01417 2.1971758e-10 -7.2676271e-10 -1.2942456e-10 1.51534e-09 -198.01417 0 Loop time of 16.1381 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.013210168 -198.014165067 -198.014165067 Force two-norm initial, final = 0.355 6.05555e-12 Force max component initial, final = 0.275215 4.8672e-12 Final line search alpha, max atom move = 1 4.8672e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.015 | 14.015 | 14.015 | 0.0 | 86.85 Neigh | 0.95762 | 0.95762 | 0.95762 | 0.0 | 5.93 Comm | 0.33768 | 0.33768 | 0.33768 | 0.0 | 2.09 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.022236 | 0.022236 | 0.022236 | 0.0 | 0.14 Other | | 0.8049 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580747 -198.05836 -198.05836 -16.683394 66.609845 -27.090155 -89.569871 -198.05836 0 1580800 -198.05923 -198.05923 -3.7848025 -5.1523116 -6.4498377 0.24774186 -198.05923 0 1580900 -198.0593 -198.0593 0.33412944 -1.9777081 2.5817323 0.39836413 -198.0593 0 1581000 -198.0593 -198.0593 -0.026768132 -0.36132451 -0.078331977 0.35935209 -198.0593 0 1581100 -198.0593 -198.0593 0.00033202286 0.056919494 0.023240255 -0.07916368 -198.0593 0 1581200 -198.0593 -198.0593 0.0057868762 -0.0071942932 0.012128543 0.012426378 -198.0593 0 1581300 -198.0593 -198.0593 -4.1455169e-05 0.0013287664 -0.0012176395 -0.00023549237 -198.0593 0 1581400 -198.0593 -198.0593 -4.0210754e-05 -9.6278132e-05 2.3432887e-05 -4.7787017e-05 -198.0593 0 1581500 -198.0593 -198.0593 4.1048666e-08 -2.9800035e-08 -5.8147112e-08 2.1109314e-07 -198.0593 0 1581600 -198.0593 -198.0593 7.2379343e-09 8.4357685e-09 6.6872361e-09 6.5907983e-09 -198.0593 0 1581700 -198.0593 -198.0593 -5.0517836e-10 -1.2311316e-09 8.7573356e-11 -3.7197684e-10 -198.0593 0 1581715 -198.0593 -198.0593 2.1913037e-10 -9.6331246e-10 6.8197463e-10 9.3872894e-10 -198.0593 0 Loop time of 16.5873 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.058364119 -198.059303691 -198.059303691 Force two-norm initial, final = 0.37487 6.18337e-12 Force max component initial, final = 0.287599 3.09173e-12 Final line search alpha, max atom move = 1 3.09173e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 87.49 Neigh | 0.78632 | 0.78632 | 0.78632 | 0.0 | 4.74 Comm | 0.27986 | 0.27986 | 0.27986 | 0.0 | 1.69 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.01 Other | | 1.006 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 Neighbor list builds = 154 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581715 -198.10119 -198.10119 -12.350286 73.055336 -26.868699 -83.237494 -198.10119 0 1581800 -198.10199 -198.10199 -1.7085487 -3.2022614 -2.9176525 0.99426774 -198.10199 0 1581900 -198.10203 -198.10203 -0.30451362 -0.24761642 -0.23048604 -0.43543841 -198.10203 0 1582000 -198.10203 -198.10203 -0.014543174 0.034458783 -0.063085323 -0.015002983 -198.10203 0 1582100 -198.10203 -198.10203 -0.22950656 -0.22975791 -0.34005433 -0.11870745 -198.10203 0 1582200 -198.10203 -198.10203 0.0062930537 0.013133163 0.0077234415 -0.0019774433 -198.10203 0 1582300 -198.10203 -198.10203 -2.3135042e-06 -3.6097049e-05 0.00030353244 -0.0002743759 -198.10203 0 1582400 -198.10203 -198.10203 -1.3124086e-05 -2.1271596e-05 -7.9196689e-06 -1.0180994e-05 -198.10203 0 1582500 -198.10203 -198.10203 7.3190257e-09 5.654943e-09 7.7641017e-09 8.5380323e-09 -198.10203 0 1582600 -198.10203 -198.10203 -5.7091459e-11 4.3195945e-10 4.542318e-10 -1.0574656e-09 -198.10203 0 1582691 -198.10203 -198.10203 7.4294358e-10 -6.4000935e-10 -3.6469547e-10 3.2335356e-09 -198.10203 0 Loop time of 16.983 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.101194904 -198.102030353 -198.102030353 Force two-norm initial, final = 0.371335 1.078e-11 Force max component initial, final = 0.267225 1.03825e-11 Final line search alpha, max atom move = 1 1.03825e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.702 | 14.702 | 14.702 | 0.0 | 86.57 Neigh | 0.90233 | 0.90233 | 0.90233 | 0.0 | 5.31 Comm | 0.33175 | 0.33175 | 0.33175 | 0.0 | 1.95 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.01 Other | | 1.044 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23269 ave 23269 max 23269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23269 Ave neighs/atom = 200.595 Neighbor list builds = 190 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582691 -198.13766 -198.13766 -21.39459 66.924768 -33.944977 -97.163561 -198.13766 0 1582700 -198.13817 -198.13817 -33.804094 -17.193967 -37.19353 -47.024784 -198.13817 0 1582800 -198.13848 -198.13848 6.1358288 5.8761542 6.6776568 5.8536755 -198.13848 0 1582900 -198.1385 -198.1385 0.22940253 -0.10156141 -0.14720509 0.9369741 -198.1385 0 1583000 -198.1385 -198.1385 0.048074782 -0.14294825 0.22792973 0.059242873 -198.1385 0 1583100 -198.1385 -198.1385 -0.0043572738 -0.01909346 0.01336509 -0.0073434516 -198.1385 0 1583200 -198.1385 -198.1385 -1.9630172e-05 -6.917608e-05 -5.3882367e-06 1.5673801e-05 -198.1385 0 1583300 -198.1385 -198.1385 -2.7336196e-05 -2.0996857e-05 -2.5286655e-05 -3.5725077e-05 -198.1385 0 1583359 -198.1385 -198.1385 1.2058881e-06 1.947088e-06 9.1675971e-07 7.5381658e-07 -198.1385 0 Loop time of 12 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137656743 -198.138497832 -198.138497832 Force two-norm initial, final = 0.398293 7.33376e-09 Force max component initial, final = 0.311905 6.24734e-09 Final line search alpha, max atom move = 1 6.24734e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 86.57 Neigh | 0.88981 | 0.88981 | 0.88981 | 0.0 | 7.42 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 1.62 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.18 Other | | 0.5063 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 200 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583359 -198.16439 -198.16439 -13.985558 63.955071 -32.097514 -73.81423 -198.16439 0 1583400 -198.16484 -198.16484 -6.5584084 -9.239599 -8.9981418 -1.4374844 -198.16484 0 1583500 -198.16495 -198.16495 2.6250597 0.73865441 1.0503906 6.0861342 -198.16495 0 1583600 -198.16497 -198.16497 2.5768418 1.1442581 1.1991806 5.3870868 -198.16497 0 1583700 -198.16498 -198.16498 1.5993105 1.0463207 0.94314309 2.8084676 -198.16498 0 1583800 -198.16499 -198.16499 0.085434011 0.15920326 0.16729779 -0.070199009 -198.16499 0 1583900 -198.16499 -198.16499 0.29857148 0.21173274 0.2450445 0.43893721 -198.16499 0 1584000 -198.16499 -198.16499 0.10319356 0.056390149 0.053290452 0.19990007 -198.16499 0 1584100 -198.16499 -198.16499 -0.1885278 -0.12120018 -0.070307513 -0.37407571 -198.16499 0 1584200 -198.16499 -198.16499 -0.0013119363 -0.0013055707 -0.0016521859 -0.00097805242 -198.16499 0 1584300 -198.16499 -198.16499 4.1746802e-07 -3.1820577e-06 4.3631528e-07 3.9981465e-06 -198.16499 0 1584389 -198.16499 -198.16499 -1.402287e-06 -1.6398647e-06 -9.3434218e-07 -1.6326541e-06 -198.16499 0 Loop time of 19.7875 on 1 procs for 1030 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 = -198.164388787 -198.164987546 -198.164987546 Force two-norm initial, final = 0.33271 9.80524e-09 Force max component initial, final = 0.236914 5.26078e-09 Final line search alpha, max atom move = 1 5.26078e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 79.99 Neigh | 2.63 | 2.63 | 2.63 | 0.0 | 13.29 Comm | 0.4638 | 0.4638 | 0.4638 | 0.0 | 2.34 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.11 Other | | 0.8432 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 Neighbor list builds = 534 Dangerous builds = 465 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584389 -198.17847 -198.17847 -5.8385508 43.513146 -29.643023 -31.385775 -198.17847 0 1584400 -198.17857 -198.17857 -1.0150626 1.5452822 -6.2085339 1.6180639 -198.17857 0 1584500 -198.17859 -198.17859 -0.77379546 -1.1278114 -1.4515214 0.25794641 -198.17859 0 1584600 -198.1786 -198.1786 -0.55777153 -0.45820215 -0.85575684 -0.35935559 -198.1786 0 1584700 -198.1786 -198.1786 0.0023400593 0.014890311 0.23786714 -0.24573727 -198.1786 0 1584800 -198.1786 -198.1786 0.0014852875 -0.0020463441 0.0021192359 0.0043829706 -198.1786 0 1584900 -198.1786 -198.1786 0.0013896029 0.0073430876 -0.0053581996 0.0021839208 -198.1786 0 1585000 -198.1786 -198.1786 0.001671577 0.0019235917 0.0014203333 0.0016708061 -198.1786 0 1585100 -198.1786 -198.1786 8.3688562e-05 -2.9344766e-05 0.00019629052 8.4119933e-05 -198.1786 0 1585148 -198.1786 -198.1786 9.4307311e-06 4.7121579e-06 1.8735521e-05 4.8445146e-06 -198.1786 0 Loop time of 12.898 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178474625 -198.178597368 -198.178597368 Force two-norm initial, final = 0.197906 4.52231e-07 Force max component initial, final = 0.139634 1.35278e-07 Final line search alpha, max atom move = 1 1.35278e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 90.19 Neigh | 0.40499 | 0.40499 | 0.40499 | 0.0 | 3.14 Comm | 0.22243 | 0.22243 | 0.22243 | 0.0 | 1.72 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 0.6363 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1585148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585148 -198.17607 -198.17607 -7.9396654 17.254253 -24.632367 -16.440882 -198.17607 0 1585200 -198.17611 -198.17611 -0.6267756 -1.4414694 -2.146253 1.7073956 -198.17611 0 1585300 -198.17612 -198.17612 1.5740093 0.9087093 0.87387492 2.9394436 -198.17612 0 1585400 -198.17613 -198.17613 -0.18203686 -0.38030089 -0.14507723 -0.020732465 -198.17613 0 1585500 -198.17613 -198.17613 0.0036459087 0.041504456 -0.040189877 0.0096231471 -198.17613 0 1585600 -198.17613 -198.17613 -7.6935021e-05 -0.00036580958 7.5502312e-06 0.00012745428 -198.17613 0 1585619 -198.17613 -198.17613 0.00011497266 0.00029063656 -5.423826e-05 0.00010851967 -198.17613 0 Loop time of 8.01893 on 1 procs for 471 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 = -198.176072692 -198.176126772 -198.176126772 Force two-norm initial, final = 0.110417 4.16484e-06 Force max component initial, final = 0.0790425 9.32485e-07 Final line search alpha, max atom move = 1 9.32485e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1495 | 7.1495 | 7.1495 | 0.0 | 89.16 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 2.18 Comm | 0.20266 | 0.20266 | 0.20266 | 0.0 | 2.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.021313 | 0.021313 | 0.021313 | 0.0 | 0.27 Other | | 0.4701 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1585619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585619 -198.15652 -198.15652 8.5289066 -0.26954743 -16.958855 42.815123 -198.15652 0 1585700 -198.15671 -198.15671 -0.062108184 -0.60858256 0.25063066 0.17162734 -198.15671 0 1585800 -198.15671 -198.15671 -0.030606557 0.0066436128 0.043902344 -0.14236563 -198.15671 0 1585900 -198.15671 -198.15671 0.046795614 -0.017151565 0.14908514 0.0084532661 -198.15671 0 1586000 -198.15671 -198.15671 -0.00052116549 -0.00046165015 -0.0011062425 4.3961779e-06 -198.15671 0 1586100 -198.15671 -198.15671 0.00049143966 0.00053314882 0.00048960452 0.00045156564 -198.15671 0 1586200 -198.15671 -198.15671 2.8293761e-07 -1.3537928e-07 6.9940278e-07 2.8478935e-07 -198.15671 0 1586245 -198.15671 -198.15671 1.4613589e-07 1.8527928e-07 1.40239e-07 1.1288938e-07 -198.15671 0 Loop time of 10.7386 on 1 procs for 626 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 = -198.156522328 -198.156714506 -198.156714506 Force two-norm initial, final = 0.150957 2.1404e-09 Force max component initial, final = 0.137382 5.94552e-10 Final line search alpha, max atom move = 1 5.94552e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7354 | 9.7354 | 9.7354 | 0.0 | 90.66 Neigh | 0.17406 | 0.17406 | 0.17406 | 0.0 | 1.62 Comm | 0.21003 | 0.21003 | 0.21003 | 0.0 | 1.96 Output | 0.020576 | 0.020576 | 0.020576 | 0.0 | 0.19 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.01 Other | | 0.5972 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 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 : 1586245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586245 -198.1211 -198.1211 21.481051 -13.442121 -7.8749757 85.760249 -198.1211 0 1586300 -198.12173 -198.12173 -0.0070195259 3.3715196 -0.94502041 -2.4475578 -198.12173 0 1586400 -198.12177 -198.12177 0.29935886 1.0167365 1.3207731 -1.4394331 -198.12177 0 1586500 -198.12177 -198.12177 -0.4265537 -0.39109643 -0.5164943 -0.37207037 -198.12177 0 1586600 -198.12177 -198.12177 -0.056666109 -0.063088634 -0.051358664 -0.05555103 -198.12177 0 1586700 -198.12177 -198.12177 0.0041382704 0.0048595254 0.0026229782 0.0049323077 -198.12177 0 1586800 -198.12177 -198.12177 0.013326855 0.011445238 0.016052221 0.012483107 -198.12177 0 1586891 -198.12177 -198.12177 9.7722661e-05 4.2568141e-05 -8.1483289e-05 0.00033208313 -198.12177 0 Loop time of 11.9202 on 1 procs for 646 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 = -198.121099537 -198.121768348 -198.121768348 Force two-norm initial, final = 0.285345 1.41037e-06 Force max component initial, final = 0.275197 1.06551e-06 Final line search alpha, max atom move = 1 1.06551e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.386 | 10.386 | 10.386 | 0.0 | 87.13 Neigh | 0.62605 | 0.62605 | 0.62605 | 0.0 | 5.25 Comm | 0.33004 | 0.33004 | 0.33004 | 0.0 | 2.77 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.18 Other | | 0.5562 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 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 : 1586891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586891 -198.07286 -198.07286 27.298896 -32.627684 -2.374595 116.89897 -198.07286 0 1586900 -198.07374 -198.07374 28.38239 32.610843 14.301127 38.235199 -198.07374 0 1587000 -198.07405 -198.07405 -0.071947448 -2.703448 -1.4259981 3.9136037 -198.07405 0 1587100 -198.07406 -198.07406 -0.40389614 -0.8134285 -0.5677734 0.16951349 -198.07406 0 1587200 -198.07406 -198.07406 -0.11435191 -0.023585083 -0.082121069 -0.23734958 -198.07406 0 1587300 -198.07406 -198.07406 0.041813428 0.023971564 0.074149113 0.027319605 -198.07406 0 1587400 -198.07406 -198.07406 0.00036881109 0.00055595795 -0.00029826282 0.00084873815 -198.07406 0 1587500 -198.07406 -198.07406 6.9148819e-05 0.00011862205 -4.9319216e-05 0.00013814362 -198.07406 0 Loop time of 10.612 on 1 procs for 609 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 = -198.072858195 -198.074063612 -198.074063612 Force two-norm initial, final = 0.39709 6.17677e-07 Force max component initial, final = 0.375169 4.43285e-07 Final line search alpha, max atom move = 1 4.43285e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9934 | 8.9934 | 8.9934 | 0.0 | 84.75 Neigh | 0.8224 | 0.8224 | 0.8224 | 0.0 | 7.75 Comm | 0.23712 | 0.23712 | 0.23712 | 0.0 | 2.23 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.20 Other | | 0.5374 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23408 ave 23408 max 23408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23408 Ave neighs/atom = 201.793 Neighbor list builds = 158 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587500 -198.01533 -198.01533 25.814447 -55.770702 -0.76173524 133.97578 -198.01533 0 1587600 -198.01692 -198.01692 2.9570232 2.7594583 1.2833687 4.8282425 -198.01692 0 1587700 -198.01696 -198.01696 -0.20719114 -0.28678076 -0.61103137 0.27623872 -198.01696 0 1587800 -198.01696 -198.01696 -0.093130237 0.23666638 0.15630575 -0.67236284 -198.01696 0 1587900 -198.01696 -198.01696 0.10371301 0.17593082 -0.016487479 0.15169568 -198.01696 0 1588000 -198.01696 -198.01696 0.095170867 0.1549708 0.12836509 0.0021767155 -198.01696 0 1588100 -198.01696 -198.01696 -0.028636425 -0.010678442 -0.025460017 -0.049770816 -198.01696 0 1588200 -198.01696 -198.01696 0.002140736 -0.011848005 -0.011730297 0.03000051 -198.01696 0 1588300 -198.01696 -198.01696 0.0012528541 0.00060223627 0.00081358409 0.002342742 -198.01696 0 1588400 -198.01696 -198.01696 0.00098641299 -0.0028789783 0.0069985378 -0.0011603205 -198.01696 0 1588500 -198.01696 -198.01696 0.00051607261 0.0001461233 -0.0015235283 0.0029256228 -198.01696 0 1588600 -198.01696 -198.01696 -5.4991211e-06 -0.00024060893 1.9004522e-05 0.00020510704 -198.01696 0 1588700 -198.01696 -198.01696 3.4660322e-09 -1.7965525e-09 8.6693974e-09 3.5252517e-09 -198.01696 0 1588747 -198.01696 -198.01696 -2.022245e-10 2.6613613e-09 -1.1584662e-09 -2.1095686e-09 -198.01696 0 Loop time of 21.07 on 1 procs for 1247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.015333414 -198.016963582 -198.016963582 Force two-norm initial, final = 0.474576 1.48245e-11 Force max component initial, final = 0.43005 8.54661e-12 Final line search alpha, max atom move = 1 8.54661e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.789 | 18.789 | 18.789 | 0.0 | 89.17 Neigh | 0.84312 | 0.84312 | 0.84312 | 0.0 | 4.00 Comm | 0.36287 | 0.36287 | 0.36287 | 0.0 | 1.72 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.002439 | 0.002439 | 0.002439 | 0.0 | 0.01 Other | | 1.072 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588747 -197.95257 -197.95257 28.711094 -65.041255 3.1876145 147.98692 -197.95257 0 1588800 -197.95454 -197.95454 -8.6031056 -10.307314 -6.8717175 -8.6302859 -197.95454 0 1588900 -197.95467 -197.95467 5.3503355 2.6579922 5.5455752 7.847439 -197.95467 0 1589000 -197.9547 -197.9547 -1.2913137 -1.2362934 -2.0727797 -0.56486794 -197.9547 0 1589100 -197.95472 -197.95472 -0.032369745 0.41038973 -1.2136888 0.70618983 -197.95472 0 1589200 -197.95472 -197.95472 -0.066273209 -0.082741317 0.010471163 -0.12654947 -197.95472 0 1589300 -197.95472 -197.95472 0.016054418 0.039969767 0.062656888 -0.054463401 -197.95472 0 1589400 -197.95472 -197.95472 0.011510413 -0.021229711 0.0067310989 0.04902985 -197.95472 0 1589500 -197.95472 -197.95472 0.024735164 0.034899321 0.002649795 0.036656375 -197.95472 0 1589600 -197.95472 -197.95472 0.0035322797 0.014668952 0.012145012 -0.016217126 -197.95472 0 1589700 -197.95472 -197.95472 0.032034201 0.053463879 0.022675201 0.019963524 -197.95472 0 1589800 -197.95472 -197.95472 0.0029069868 0.0016668763 0.0032479513 0.0038061329 -197.95472 0 1589900 -197.95472 -197.95472 7.1607877e-05 0.00066521691 0.00063302478 -0.0010834181 -197.95472 0 1590000 -197.95472 -197.95472 0.00010625682 4.2681528e-05 2.4039597e-05 0.00025204933 -197.95472 0 1590100 -197.95472 -197.95472 -5.1230061e-06 -5.5379587e-06 -5.9703269e-06 -3.8607328e-06 -197.95472 0 1590200 -197.95472 -197.95472 3.5861326e-08 5.6999278e-07 4.9287632e-07 -9.5528512e-07 -197.95472 0 1590238 -197.95472 -197.95472 -4.5958367e-09 -3.2754395e-09 -2.2442127e-09 -8.267858e-09 -197.95472 0 Loop time of 26.2514 on 1 procs for 1491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.95257264 -197.954716718 -197.954716718 Force two-norm initial, final = 0.528427 7.07195e-11 Force max component initial, final = 0.475116 2.65389e-11 Final line search alpha, max atom move = 1 2.65389e-11 Iterations, force evaluations = 1491 2981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.514 | 22.514 | 22.514 | 0.0 | 85.76 Neigh | 1.7992 | 1.7992 | 1.7992 | 0.0 | 6.85 Comm | 0.53609 | 0.53609 | 0.53609 | 0.0 | 2.04 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.023362 | 0.023362 | 0.023362 | 0.0 | 0.09 Other | | 1.379 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 356 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590238 -197.88971 -197.88971 29.257702 -65.745735 1.9286006 151.59024 -197.88971 0 1590300 -197.89157 -197.89157 -1.6346243 5.1797584 -1.8476325 -8.2359988 -197.89157 0 1590400 -197.89165 -197.89165 0.29801181 0.67277905 -1.9114223 2.1326787 -197.89165 0 1590500 -197.89165 -197.89165 0.28668264 0.42769722 -0.0020251457 0.43437585 -197.89165 0 1590600 -197.89165 -197.89165 0.026129525 -0.041268453 -0.24945288 0.36910991 -197.89165 0 1590700 -197.89165 -197.89165 0.060487429 0.1123744 0.096474908 -0.027387019 -197.89165 0 1590800 -197.89165 -197.89165 0.046991184 0.073178829 0.073962395 -0.0061676707 -197.89165 0 1590900 -197.89165 -197.89165 0.0381509 0.054607068 0.05729221 0.0025534225 -197.89165 0 1591000 -197.89165 -197.89165 -0.00558264 -0.0063277645 -0.008053039 -0.0023671163 -197.89165 0 1591012 -197.89165 -197.89165 0.0099319351 0.012313624 0.017157749 0.00032443255 -197.89165 0 Loop time of 13.3025 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.889712455 -197.891650487 -197.891650487 Force two-norm initial, final = 0.540032 7.32881e-05 Force max component initial, final = 0.486825 5.5109e-05 Final line search alpha, max atom move = 1 5.5109e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 89.39 Neigh | 0.59436 | 0.59436 | 0.59436 | 0.0 | 4.47 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 1.52 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.01 Other | | 0.612 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 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 : 1591012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591012 -197.83044 -197.83044 27.445087 -73.197256 8.0145716 147.51795 -197.83044 0 1591100 -197.83229 -197.83229 -1.6750507 -0.80432074 -1.3166524 -2.9041789 -197.83229 0 1591200 -197.83234 -197.83234 1.9363585 3.0879374 -1.7240159 4.445154 -197.83234 0 1591300 -197.83235 -197.83235 0.73019741 1.6463632 0.41470883 0.12952023 -197.83235 0 1591400 -197.83235 -197.83235 0.18693998 -0.52267534 0.52587407 0.5576212 -197.83235 0 1591500 -197.83235 -197.83235 -0.044760133 -0.041771806 -0.053911559 -0.038597033 -197.83235 0 1591600 -197.83235 -197.83235 -0.029710016 -0.083074806 -0.05264678 0.046591538 -197.83235 0 1591700 -197.83235 -197.83235 -0.0071152532 -0.0034314786 0.0019486248 -0.019862906 -197.83235 0 1591800 -197.83235 -197.83235 0.01330937 0.014943634 0.0042426759 0.020741801 -197.83235 0 1591900 -197.83235 -197.83235 0.0026570906 0.005327282 0.0054573705 -0.0028133807 -197.83235 0 1592000 -197.83235 -197.83235 7.555747e-06 1.4480632e-06 4.9089443e-06 1.6310233e-05 -197.83235 0 1592100 -197.83235 -197.83235 4.0841107e-09 -4.9603578e-09 2.6960171e-09 1.4516673e-08 -197.83235 0 1592115 -197.83235 -197.83235 -3.8076607e-09 4.5795546e-09 -1.097051e-08 -5.0320271e-09 -197.83235 0 Loop time of 19.2248 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.83043883 -197.832353836 -197.832353836 Force two-norm initial, final = 0.538099 4.413e-11 Force max component initial, final = 0.473854 3.52446e-11 Final line search alpha, max atom move = 1 3.52446e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.75 | 16.75 | 16.75 | 0.0 | 87.13 Neigh | 1.0715 | 1.0715 | 1.0715 | 0.0 | 5.57 Comm | 0.4348 | 0.4348 | 0.4348 | 0.0 | 2.26 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.01 Other | | 0.9658 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 Neighbor list builds = 242 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592115 -197.77824 -197.77824 18.047202 -73.937199 3.2172203 124.86159 -197.77824 0 1592200 -197.7797 -197.7797 1.5203171 1.1074233 1.9034086 1.5501193 -197.7797 0 1592300 -197.77975 -197.77975 0.73275955 0.24911739 0.44650622 1.502655 -197.77975 0 1592400 -197.77976 -197.77976 0.02070686 0.23194389 0.16449304 -0.33431636 -197.77976 0 1592500 -197.77976 -197.77976 0.30981035 0.59921669 0.37328212 -0.043067779 -197.77976 0 1592600 -197.77976 -197.77976 -0.030861483 0.00038830891 0.1030292 -0.19600196 -197.77976 0 1592700 -197.77976 -197.77976 0.036816144 -0.026074197 -0.018154541 0.15467717 -197.77976 0 1592800 -197.77976 -197.77976 -0.0055848547 -0.0010796782 -0.0067165007 -0.0089583853 -197.77976 0 1592900 -197.77976 -197.77976 0.0018089552 0.0017361711 0.0020734222 0.0016172722 -197.77976 0 1592934 -197.77976 -197.77976 -0.00046546162 -0.0013053866 -0.0021598473 0.0020688491 -197.77976 0 Loop time of 14.0694 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.778238052 -197.779756532 -197.779756532 Force two-norm initial, final = 0.474076 1.06715e-05 Force max component initial, final = 0.401187 6.94062e-06 Final line search alpha, max atom move = 1 6.94062e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 86.18 Neigh | 0.59144 | 0.59144 | 0.59144 | 0.0 | 4.20 Comm | 0.3486 | 0.3486 | 0.3486 | 0.0 | 2.48 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.01 Other | | 1.002 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592934 -197.7343 -197.7343 14.211811 -59.757523 -2.4159425 104.8089 -197.7343 0 1593000 -197.73524 -197.73524 0.59152567 -4.6595623 4.0155345 2.4186048 -197.73524 0 1593100 -197.73525 -197.73525 0.0010139785 0.24220353 -0.16589128 -0.073270308 -197.73525 0 1593200 -197.73525 -197.73525 0.27494008 0.41171917 0.1879356 0.22516548 -197.73525 0 1593300 -197.73525 -197.73525 0.0027999264 -0.003881303 -0.002925769 0.015206851 -197.73525 0 1593400 -197.73525 -197.73525 -6.3523909e-06 -6.6885644e-05 -4.2084408e-06 5.2036912e-05 -197.73525 0 1593500 -197.73525 -197.73525 -9.3398909e-08 4.4447482e-07 -9.5954053e-08 -6.287175e-07 -197.73525 0 1593600 -197.73525 -197.73525 -5.5642278e-09 -1.2158697e-08 -7.6962542e-09 3.1622675e-09 -197.73525 0 1593681 -197.73525 -197.73525 -4.2523332e-09 8.0098108e-09 -1.6571499e-08 -4.195312e-09 -197.73525 0 Loop time of 12.5608 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734301347 -197.735251765 -197.735251765 Force two-norm initial, final = 0.394472 6.13435e-11 Force max component initial, final = 0.336849 5.32633e-11 Final line search alpha, max atom move = 1 5.32633e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 89.85 Neigh | 0.28866 | 0.28866 | 0.28866 | 0.0 | 2.30 Comm | 0.24622 | 0.24622 | 0.24622 | 0.0 | 1.96 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.7387 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1593681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593681 -197.69919 -197.69919 16.193863 -43.409296 3.2322744 88.758611 -197.69919 0 1593700 -197.69976 -197.69976 -0.91314341 0.94812029 -5.009451 1.3219005 -197.69976 0 1593800 -197.69983 -197.69983 0.61437313 0.044327691 0.98592093 0.81287075 -197.69983 0 1593900 -197.69983 -197.69983 -0.083223051 -0.11588908 -0.24622592 0.11244585 -197.69983 0 1594000 -197.69983 -197.69983 0.11193545 0.059239779 0.14518753 0.13137904 -197.69983 0 1594100 -197.69983 -197.69983 0.0037231292 0.013251299 -0.00076208551 -0.0013198256 -197.69983 0 1594200 -197.69983 -197.69983 0.0043474179 0.002581664 0.0012493942 0.0092111954 -197.69983 0 1594300 -197.69983 -197.69983 2.2460798e-05 9.1258311e-05 -5.2117044e-05 2.8241127e-05 -197.69983 0 1594391 -197.69983 -197.69983 -7.8138289e-08 -1.2499787e-05 0.00011954963 -0.00010728425 -197.69983 0 Loop time of 11.9381 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.699194462 -197.699833571 -197.699833571 Force two-norm initial, final = 0.323035 6.91802e-07 Force max component initial, final = 0.285298 3.84298e-07 Final line search alpha, max atom move = 1 3.84298e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 89.95 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 2.23 Comm | 0.31372 | 0.31372 | 0.31372 | 0.0 | 2.63 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.6182 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 1594391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594391 -197.6747 -197.6747 8.2560764 -38.728544 2.0842406 61.412533 -197.6747 0 1594400 -197.67495 -197.67495 -2.4172012 7.3416162 -8.3705309 -6.2226888 -197.67495 0 1594500 -197.67501 -197.67501 -0.55998251 -1.8405011 0.21285469 -0.052301144 -197.67501 0 1594600 -197.67501 -197.67501 0.35060151 0.28925061 0.54221331 0.22034061 -197.67501 0 1594700 -197.67501 -197.67501 0.12111752 0.20000462 0.22010506 -0.056757107 -197.67501 0 1594800 -197.67502 -197.67502 -0.013060135 -0.002330429 -0.017778409 -0.019071568 -197.67502 0 1594900 -197.67502 -197.67502 -0.00011348675 -0.0046502586 0.00167133 0.0026384684 -197.67502 0 1595000 -197.67502 -197.67502 -0.00013276844 0.00074937248 0.00029879605 -0.0014464739 -197.67502 0 1595100 -197.67502 -197.67502 4.631404e-07 -7.8617963e-06 -7.4875047e-06 1.6738722e-05 -197.67502 0 1595126 -197.67502 -197.67502 -2.4004148e-08 6.7730304e-05 5.5849757e-05 -0.00012365207 -197.67502 0 Loop time of 12.2643 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.674702225 -197.675015376 -197.675015376 Force two-norm initial, final = 0.236995 4.88526e-07 Force max component initial, final = 0.197424 3.97474e-07 Final line search alpha, max atom move = 1 3.97474e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 91.40 Neigh | 0.26773 | 0.26773 | 0.26773 | 0.0 | 2.18 Comm | 0.262 | 0.262 | 0.262 | 0.0 | 2.14 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.017744 | 0.017744 | 0.017744 | 0.0 | 0.14 Other | | 0.5074 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595126 -197.66188 -197.66188 11.678828 -14.530806 8.941722 40.625568 -197.66188 0 1595200 -197.66199 -197.66199 -0.14214484 -0.20428035 0.16199755 -0.38415171 -197.66199 0 1595300 -197.66199 -197.66199 0.17847397 0.26541011 0.21861349 0.051398305 -197.66199 0 1595400 -197.66199 -197.66199 0.018135011 0.14442679 0.11740961 -0.20743137 -197.66199 0 1595500 -197.662 -197.662 -0.0113061 -0.073589386 0.18382145 -0.14415036 -197.662 0 1595600 -197.662 -197.662 0.006636974 0.0049777701 -0.1192798 0.13421295 -197.662 0 1595700 -197.662 -197.662 -0.0028859307 -0.0029391945 0.0030094236 -0.0087280213 -197.662 0 1595765 -197.662 -197.662 0.00025624019 0.0014721884 -0.0027237077 0.0020202399 -197.662 0 Loop time of 10.656 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.661878522 -197.661995374 -197.661995374 Force two-norm initial, final = 0.143627 1.25562e-05 Force max component initial, final = 0.130609 8.75693e-06 Final line search alpha, max atom move = 1 8.75693e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.571 | 9.571 | 9.571 | 0.0 | 89.82 Neigh | 0.26951 | 0.26951 | 0.26951 | 0.0 | 2.53 Comm | 0.19479 | 0.19479 | 0.19479 | 0.0 | 1.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.01 Other | | 0.6192 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1595765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595765 -197.66081 -197.66081 18.216084 12.677523 7.3841267 34.586603 -197.66081 0 1595800 -197.66084 -197.66084 0.083714869 -0.32224653 -0.11464648 0.68803762 -197.66084 0 1595900 -197.66085 -197.66085 0.5030688 0.40448961 -0.22528321 1.33 -197.66085 0 1596000 -197.66085 -197.66085 0.22563448 0.51200508 0.31156913 -0.14667077 -197.66085 0 1596100 -197.66085 -197.66085 0.14931485 0.026218865 -0.054699424 0.47642512 -197.66085 0 1596200 -197.66085 -197.66085 0.0044706375 0.010637394 0.029947385 -0.027172866 -197.66085 0 1596300 -197.66085 -197.66085 0.0025340257 0.0011498621 0.0031517371 0.003300478 -197.66085 0 1596400 -197.66085 -197.66085 0.00037688123 0.00013812584 0.00064409696 0.0003484209 -197.66085 0 1596500 -197.66085 -197.66085 2.2897126e-06 3.4506533e-06 3.5341889e-06 -1.1570434e-07 -197.66085 0 1596525 -197.66085 -197.66085 -8.3073333e-06 -1.0241435e-05 -6.6319669e-06 -8.0485977e-06 -197.66085 0 Loop time of 12.5683 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.660805269 -197.660847815 -197.660847815 Force two-norm initial, final = 0.121161 4.72231e-08 Force max component initial, final = 0.111203 3.29311e-08 Final line search alpha, max atom move = 1 3.29311e-08 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.329 | 11.329 | 11.329 | 0.0 | 90.14 Neigh | 0.18648 | 0.18648 | 0.18648 | 0.0 | 1.48 Comm | 0.27358 | 0.27358 | 0.27358 | 0.0 | 2.18 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.14 Other | | 0.7613 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 1596525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596525 -197.67151 -197.67151 -8.378175 3.103731 -2.7656068 -25.472649 -197.67151 0 1596600 -197.67156 -197.67156 0.024007797 0.17378586 -0.39383595 0.29207347 -197.67156 0 1596700 -197.67156 -197.67156 -0.13905847 -0.10762964 -0.15104223 -0.15850353 -197.67156 0 1596800 -197.67156 -197.67156 0.027375338 0.038716455 0.0054912961 0.037918262 -197.67156 0 1596872 -197.67156 -197.67156 0.00092999051 0.0018198946 0.00071804831 0.00025202866 -197.67156 0 Loop time of 5.79426 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.67150606 -197.671559469 -197.671559469 Force two-norm initial, final = 0.0845871 8.88587e-06 Force max component initial, final = 0.0819095 5.85163e-06 Final line search alpha, max atom move = 1 5.85163e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2161 | 5.2161 | 5.2161 | 0.0 | 90.02 Neigh | 0.20501 | 0.20501 | 0.20501 | 0.0 | 3.54 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 2.46 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.01 Other | | 0.2299 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23140 ave 23140 max 23140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23140 Ave neighs/atom = 199.483 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 : 1596872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596872 -197.69359 -197.69359 1.4437335 36.379272 -2.7481868 -29.299885 -197.69359 0 1596900 -197.69375 -197.69375 -1.820413 -0.28475972 -0.62690695 -4.5495723 -197.69375 0 1597000 -197.69377 -197.69377 0.10051513 -0.31960623 -1.4006442 2.0217959 -197.69377 0 1597100 -197.69377 -197.69377 0.18761125 0.1066169 -0.0020908137 0.45830767 -197.69377 0 1597200 -197.69377 -197.69377 -0.27478635 0.018673301 -0.12316329 -0.71986904 -197.69377 0 1597300 -197.69377 -197.69377 -0.1162135 -0.51600423 0.28479839 -0.11743467 -197.69377 0 1597400 -197.69377 -197.69377 -0.034631223 0.081252906 -0.028106018 -0.15704056 -197.69377 0 1597500 -197.69377 -197.69377 0.0010231519 -0.0026343076 0.001207499 0.0044962643 -197.69377 0 1597600 -197.69377 -197.69377 0.0052082774 0.0036591984 0.0025577917 0.0094078422 -197.69377 0 1597700 -197.69377 -197.69377 5.2035794e-05 -4.9039028e-06 7.8262452e-05 8.2748834e-05 -197.69377 0 1597800 -197.69377 -197.69377 2.5120972e-06 1.7265574e-06 1.2252931e-05 -6.4431971e-06 -197.69377 0 1597900 -197.69377 -197.69377 1.14709e-09 -9.6188397e-08 1.0957576e-07 -9.946096e-09 -197.69377 0 1598000 -197.69377 -197.69377 -2.6942315e-09 -9.3775725e-09 -5.8053589e-10 1.8754141e-09 -197.69377 0 1598065 -197.69377 -197.69377 -1.5023461e-10 3.8726215e-09 -1.0608397e-08 6.2850713e-09 -197.69377 0 Loop time of 19.5198 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.693589952 -197.693774466 -197.693774466 Force two-norm initial, final = 0.153774 4.16366e-11 Force max component initial, final = 0.116974 3.41117e-11 Final line search alpha, max atom move = 1 3.41117e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 91.06 Neigh | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.87 Comm | 0.43108 | 0.43108 | 0.43108 | 0.0 | 2.21 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.022703 | 0.022703 | 0.022703 | 0.0 | 0.12 Other | | 1.121 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 1598065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598065 -197.72568 -197.72568 -14.897771 36.862923 -3.9326134 -77.623622 -197.72568 0 1598100 -197.72614 -197.72614 -0.24385207 -2.268416 -0.83501594 2.3718757 -197.72614 0 1598200 -197.72616 -197.72616 2.2523751 4.1694002 3.8639555 -1.2762303 -197.72616 0 1598300 -197.72617 -197.72617 -0.48060004 -0.64899404 -0.65091311 -0.14189297 -197.72617 0 1598400 -197.72618 -197.72618 -0.022699624 -0.017412486 -0.038972106 -0.011714281 -197.72618 0 1598500 -197.72618 -197.72618 0.0040972903 0.013609954 -0.0050958071 0.0037777237 -197.72618 0 1598600 -197.72618 -197.72618 -0.00021677029 -0.00033868577 0.00035653006 -0.00066815516 -197.72618 0 1598700 -197.72618 -197.72618 -7.5500649e-05 3.4926732e-06 -0.00027637437 4.637975e-05 -197.72618 0 1598800 -197.72618 -197.72618 -1.6305693e-06 -3.3662725e-05 3.0308755e-05 -1.5377372e-06 -197.72618 0 1598806 -197.72618 -197.72618 -4.6560188e-07 1.3493364e-06 -2.2395742e-06 -5.0656782e-07 -197.72618 0 Loop time of 12.7257 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 = -197.725680218 -197.726175879 -197.726175879 Force two-norm initial, final = 0.281035 5.3466e-08 Force max component initial, final = 0.249589 1.28549e-08 Final line search alpha, max atom move = 1 1.28549e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 87.26 Neigh | 0.61635 | 0.61635 | 0.61635 | 0.0 | 4.84 Comm | 0.33568 | 0.33568 | 0.33568 | 0.0 | 2.64 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 0.668 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598806 -197.76662 -197.76662 -18.402316 48.790174 -4.5206433 -99.476478 -197.76662 0 1598900 -197.76741 -197.76741 -3.5161524 -6.3664187 -5.6277331 1.4456946 -197.76741 0 1599000 -197.76744 -197.76744 -2.5515479 -1.5346235 -1.925109 -4.1949114 -197.76744 0 1599100 -197.76745 -197.76745 0.75626289 0.13345155 0.3082545 1.8270826 -197.76745 0 1599200 -197.76745 -197.76745 0.2257786 0.052968465 0.35283266 0.27153468 -197.76745 0 1599300 -197.76745 -197.76745 -0.08343665 -0.16521748 0.037587972 -0.12268044 -197.76745 0 1599400 -197.76745 -197.76745 -0.12283593 0.046735701 -0.34631936 -0.068924134 -197.76745 0 1599500 -197.76745 -197.76745 0.059813128 0.090103399 0.007560715 0.08177527 -197.76745 0 1599600 -197.76745 -197.76745 0.0095968306 0.021717427 0.03005877 -0.022985706 -197.76745 0 1599700 -197.76745 -197.76745 0.0026528945 -0.023235617 -0.029009058 0.060203358 -197.76745 0 1599800 -197.76745 -197.76745 -0.005481723 -0.0007430581 0.0030008815 -0.018702992 -197.76745 0 1599803 -197.76745 -197.76745 -0.0027988274 0.003291265 -0.0032354989 -0.0084522481 -197.76745 0 Loop time of 18.0367 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.766618011 -197.767453782 -197.767453782 Force two-norm initial, final = 0.362289 3.59747e-05 Force max component initial, final = 0.319816 2.71768e-05 Final line search alpha, max atom move = 1 2.71768e-05 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.89 | 14.89 | 14.89 | 0.0 | 82.55 Neigh | 1.6618 | 1.6618 | 1.6618 | 0.0 | 9.21 Comm | 0.44989 | 0.44989 | 0.44989 | 0.0 | 2.49 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 0.01 Other | | 1.033 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 Neighbor list builds = 366 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599803 -197.81506 -197.81506 -27.294849 50.65983 -8.5205462 -124.02383 -197.81506 0 1599900 -197.81626 -197.81626 0.035830018 1.2769497 -5.782838 4.6133783 -197.81626 0 1600000 -197.81631 -197.81631 -2.763889 -2.1649873 -3.2624232 -2.8642566 -197.81631 0 1600100 -197.81632 -197.81632 -0.20769282 -0.39754463 -0.69040866 0.46487484 -197.81632 0 1600200 -197.81633 -197.81633 0.066034851 0.080528134 0.061247224 0.056329196 -197.81633 0 1600300 -197.81633 -197.81633 0.0070109396 -0.0090341172 0.023343349 0.0067235868 -197.81633 0 1600400 -197.81633 -197.81633 0.021095167 0.025087644 0.058678167 -0.02048031 -197.81633 0 1600500 -197.81633 -197.81633 0.0005763779 0.00091995277 0.00067928512 0.00012989581 -197.81633 0 1600562 -197.81633 -197.81633 -3.340814e-07 -6.9616862e-06 9.7909331e-06 -3.8314912e-06 -197.81633 0 Loop time of 14.0349 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.815056074 -197.816327923 -197.816327923 Force two-norm initial, final = 0.438507 8.24678e-07 Force max component initial, final = 0.398678 1.8412e-07 Final line search alpha, max atom move = 0.5 9.206e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.474 | 11.474 | 11.474 | 0.0 | 81.75 Neigh | 1.5862 | 1.5862 | 1.5862 | 0.0 | 11.30 Comm | 0.25607 | 0.25607 | 0.25607 | 0.0 | 1.82 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0015864 | 0.0015864 | 0.0015864 | 0.0 | 0.01 Other | | 0.717 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 Neighbor list builds = 314 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600562 -197.86996 -197.86996 -47.943569 48.941909 -17.591021 -175.18159 -197.86996 0 1600600 -197.87185 -197.87185 9.2257308 23.907376 11.142724 -7.3729079 -197.87185 0 1600700 -197.87202 -197.87202 2.8461063 -2.0041138 3.9835958 6.558837 -197.87202 0 1600800 -197.87205 -197.87205 0.2306266 -0.39993115 -1.4183877 2.5101986 -197.87205 0 1600900 -197.87206 -197.87206 -0.14172119 -0.15724493 -0.21674043 -0.051178201 -197.87206 0 1601000 -197.87206 -197.87206 0.0020928691 -0.23756034 0.056685316 0.18715363 -197.87206 0 1601100 -197.87206 -197.87206 0.069877821 0.13417652 0.095750636 -0.020293689 -197.87206 0 1601200 -197.87206 -197.87206 -0.17479778 -0.10287673 -0.32649585 -0.095020755 -197.87206 0 1601300 -197.87206 -197.87206 0.011801209 -0.0067486617 0.017698802 0.024453487 -197.87206 0 1601400 -197.87206 -197.87206 -0.017168257 0.011830965 -0.044138802 -0.019196933 -197.87206 0 1601500 -197.87206 -197.87206 -0.0032663699 -0.0030409922 -0.0020198055 -0.004738312 -197.87206 0 1601600 -197.87206 -197.87206 -0.0033268148 -0.0037979212 -0.00079757185 -0.0053849514 -197.87206 0 1601614 -197.87206 -197.87206 -0.00029717333 0.0023691593 -0.0034924969 0.00023181763 -197.87206 0 Loop time of 18.6716 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.869962515 -197.872062093 -197.872062093 Force two-norm initial, final = 0.594375 1.38223e-05 Force max component initial, final = 0.56301 1.12216e-05 Final line search alpha, max atom move = 1 1.12216e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 84.75 Neigh | 1.4009 | 1.4009 | 1.4009 | 0.0 | 7.50 Comm | 0.5408 | 0.5408 | 0.5408 | 0.0 | 2.90 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.01 Other | | 0.9023 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 281 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601614 -197.93042 -197.93042 -38.047558 63.483265 -8.150295 -169.47565 -197.93042 0 1601700 -197.93249 -197.93249 -3.9719809 -2.6348987 5.6516467 -14.932691 -197.93249 0 1601800 -197.93258 -197.93258 2.4417649 -1.41527 0.16918422 8.5713804 -197.93258 0 1601900 -197.93262 -197.93262 -0.98155642 -2.6557665 -2.6814237 2.392521 -197.93262 0 1602000 -197.93263 -197.93263 -0.74663783 -0.80573121 -0.58473974 -0.84944254 -197.93263 0 1602100 -197.93264 -197.93264 0.27155885 0.35309055 0.35987183 0.10171418 -197.93264 0 1602200 -197.93264 -197.93264 -0.04511981 -0.074615118 -0.052813693 -0.0079306207 -197.93264 0 1602300 -197.93264 -197.93264 0.026013097 0.045757275 0.05480755 -0.022525534 -197.93264 0 1602400 -197.93264 -197.93264 0.00016539218 0.00020526644 0.00012315544 0.00016775464 -197.93264 0 1602420 -197.93264 -197.93264 6.0131641e-07 5.5093457e-06 4.9184334e-06 -8.6238299e-06 -197.93264 0 Loop time of 15.7197 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.930416032 -197.932639406 -197.932639406 Force two-norm initial, final = 0.589858 1.22001e-07 Force max component initial, final = 0.544479 2.77111e-08 Final line search alpha, max atom move = 1 2.77111e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.194 | 12.194 | 12.194 | 0.0 | 77.57 Neigh | 2.199 | 2.199 | 2.199 | 0.0 | 13.99 Comm | 0.48266 | 0.48266 | 0.48266 | 0.0 | 3.07 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.01 Other | | 0.8423 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23221 ave 23221 max 23221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23221 Ave neighs/atom = 200.181 Neighbor list builds = 503 Dangerous builds = 416 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602420 -197.99269 -197.99269 -29.819106 58.655533 -5.166714 -142.94614 -197.99269 0 1602500 -197.9945 -197.9945 -6.0845076 -8.4500096 -6.3100847 -3.4934284 -197.9945 0 1602600 -197.99455 -197.99455 -0.68159846 -0.17897881 -0.44758262 -1.418234 -197.99455 0 1602700 -197.99455 -197.99455 0.021309029 -0.21296987 0.038468656 0.2384283 -197.99455 0 1602800 -197.99455 -197.99455 -0.17292924 -0.098755439 -0.29601043 -0.12402186 -197.99455 0 1602900 -197.99455 -197.99455 -0.00014187076 -0.00018637862 -0.00059168831 0.00035245464 -197.99455 0 1603000 -197.99455 -197.99455 -9.9649437e-06 -4.4629256e-05 0.00010581617 -9.1081742e-05 -197.99455 0 Loop time of 10.4898 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.992693037 -197.99455457 -197.99455457 Force two-norm initial, final = 0.505419 1.03249e-06 Force max component initial, final = 0.459104 3.3981e-07 Final line search alpha, max atom move = 1 3.3981e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9655 | 8.9655 | 8.9655 | 0.0 | 85.47 Neigh | 0.85682 | 0.85682 | 0.85682 | 0.0 | 8.17 Comm | 0.22628 | 0.22628 | 0.22628 | 0.0 | 2.16 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.4398 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 192 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603000 -198.05121 -198.05121 -34.011498 54.113614 -1.7758776 -154.37223 -198.05121 0 1603100 -198.05305 -198.05305 1.0892998 0.18758466 2.3717222 0.70859254 -198.05305 0 1603200 -198.0531 -198.0531 0.53247076 1.2389239 0.14139466 0.2170937 -198.0531 0 1603300 -198.0531 -198.0531 0.14302819 0.30436844 -0.0061355909 0.13085172 -198.0531 0 1603400 -198.0531 -198.0531 -0.0067396473 0.0086509225 -0.015320046 -0.013549818 -198.0531 0 1603500 -198.0531 -198.0531 -0.0013559977 -0.0022011572 -0.0013773721 -0.00048946373 -198.0531 0 1603600 -198.0531 -198.0531 -0.00089294687 -0.003976459 0.0019366178 -0.00063899937 -198.0531 0 1603700 -198.0531 -198.0531 -0.00022269739 -0.0010786291 0.00056465672 -0.00015411975 -198.0531 0 1603800 -198.0531 -198.0531 1.4566394e-08 2.0259079e-08 6.2863584e-08 -3.942348e-08 -198.0531 0 1603900 -198.0531 -198.0531 2.7181491e-08 1.3217107e-08 2.0765928e-08 4.7561439e-08 -198.0531 0 1603992 -198.0531 -198.0531 7.2174074e-09 8.36527e-09 9.4390252e-09 3.8479272e-09 -198.0531 0 Loop time of 16.848 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 = -198.051213761 -198.05310126 -198.05310126 Force two-norm initial, final = 0.533026 4.28919e-11 Force max component initial, final = 0.495695 3.0304e-11 Final line search alpha, max atom move = 1 3.0304e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 89.63 Neigh | 0.60618 | 0.60618 | 0.60618 | 0.0 | 3.60 Comm | 0.28773 | 0.28773 | 0.28773 | 0.0 | 1.71 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.01 Other | | 0.8502 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 1603992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603992 -198.10287 -198.10287 -21.716929 46.849419 4.1695284 -116.16973 -198.10287 0 1604000 -198.1037 -198.1037 -0.039340794 5.479088 4.4344108 -10.031521 -198.1037 0 1604100 -198.10418 -198.10418 1.05274 -0.99780451 1.1836434 2.972381 -198.10418 0 1604200 -198.10422 -198.10422 0.61045926 0.67436512 0.20547809 0.95153456 -198.10422 0 1604300 -198.10422 -198.10422 -0.0046906557 -0.27621027 -0.11151109 0.37364939 -198.10422 0 1604400 -198.10422 -198.10422 -0.066287396 -0.03763295 -0.19815329 0.03692405 -198.10422 0 1604500 -198.10422 -198.10422 0.13386755 0.15345883 0.086865795 0.16127802 -198.10422 0 1604600 -198.10422 -198.10422 0.025278355 0.040850169 0.050639816 -0.01565492 -198.10422 0 1604700 -198.10422 -198.10422 -0.26475732 -0.070387942 -0.41152798 -0.31235604 -198.10422 0 1604800 -198.10422 -198.10422 -0.059290273 -0.029903163 -0.079949061 -0.068018596 -198.10422 0 1604900 -198.10422 -198.10422 -0.016424268 -0.017323636 -0.028192266 -0.0037569026 -198.10422 0 1605000 -198.10422 -198.10422 -6.3797123e-05 -9.769174e-05 -0.00053120808 0.00043750846 -198.10422 0 1605071 -198.10422 -198.10422 7.0661822e-07 -1.1178694e-05 -1.1470667e-05 2.4769216e-05 -198.10422 0 Loop time of 18.6402 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.102872484 -198.104222781 -198.104222781 Force two-norm initial, final = 0.409827 2.60971e-07 Force max component initial, final = 0.372938 7.95314e-08 Final line search alpha, max atom move = 0.5 3.97657e-08 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.054 | 16.054 | 16.054 | 0.0 | 86.13 Neigh | 0.9239 | 0.9239 | 0.9239 | 0.0 | 4.96 Comm | 0.39842 | 0.39842 | 0.39842 | 0.0 | 2.14 Output | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.11 Modify | 0.0022032 | 0.0022032 | 0.0022032 | 0.0 | 0.01 Other | | 1.24 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 199 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605071 -198.14338 -198.14338 -10.956418 38.765937 13.162451 -84.797643 -198.14338 0 1605100 -198.14403 -198.14403 5.359624 1.1641721 5.3734564 9.5412434 -198.14403 0 1605200 -198.14412 -198.14412 -7.0978077 -7.8241265 -9.2733096 -4.1959871 -198.14412 0 1605300 -198.14413 -198.14413 -0.077767198 -0.025849549 0.0040050961 -0.21145714 -198.14413 0 1605400 -198.14413 -198.14413 0.20709366 0.15204241 0.19885863 0.27037995 -198.14413 0 1605500 -198.14413 -198.14413 -0.00033059644 -0.0012042422 0.0014118417 -0.0011993888 -198.14413 0 1605600 -198.14413 -198.14413 3.1227963e-05 -0.00023849258 0.00026419408 6.7982392e-05 -198.14413 0 1605700 -198.14413 -198.14413 1.8547834e-05 1.5892401e-05 2.2150795e-05 1.7600307e-05 -198.14413 0 1605800 -198.14413 -198.14413 -8.4368816e-06 -1.3905291e-07 -1.6230178e-05 -8.941414e-06 -198.14413 0 1605900 -198.14413 -198.14413 -2.1693254e-08 -1.9451679e-08 -3.9229162e-08 -6.3989197e-09 -198.14413 0 1605921 -198.14413 -198.14413 1.8413754e-09 3.2003998e-10 1.6707111e-09 3.5333752e-09 -198.14413 0 Loop time of 14.7874 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 = -198.143382106 -198.144131561 -198.144131561 Force two-norm initial, final = 0.308191 1.84632e-11 Force max component initial, final = 0.272169 1.13429e-11 Final line search alpha, max atom move = 1 1.13429e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 88.13 Neigh | 0.72819 | 0.72819 | 0.72819 | 0.0 | 4.92 Comm | 0.35227 | 0.35227 | 0.35227 | 0.0 | 2.38 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.01 Other | | 0.6733 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605921 -198.16912 -198.16912 -10.796501 10.818369 14.891024 -58.098897 -198.16912 0 1606000 -198.16944 -198.16944 -1.8985115 -3.1718123 -2.0519867 -0.47173558 -198.16944 0 1606100 -198.16945 -198.16945 -0.027609209 -0.10523102 -0.081811579 0.10421498 -198.16945 0 1606200 -198.16945 -198.16945 0.028602013 -0.0627819 0.029677206 0.11891073 -198.16945 0 1606300 -198.16945 -198.16945 0.000105319 0.00022593195 0.00013054256 -4.0517528e-05 -198.16945 0 1606357 -198.16945 -198.16945 -0.00093399029 0.002337062 -0.0037012002 -0.0014378326 -198.16945 0 Loop time of 7.78765 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169124521 -198.169454476 -198.169454476 Force two-norm initial, final = 0.199539 1.48916e-05 Force max component initial, final = 0.186461 1.18772e-05 Final line search alpha, max atom move = 1 1.18772e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.636 | 6.636 | 6.636 | 0.0 | 85.21 Neigh | 0.56997 | 0.56997 | 0.56997 | 0.0 | 7.32 Comm | 0.20539 | 0.20539 | 0.20539 | 0.0 | 2.64 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.01 Other | | 0.3752 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23260 ave 23260 max 23260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23260 Ave neighs/atom = 200.517 Neighbor list builds = 120 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 : 1606357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606357 -198.1783 -198.1783 2.223063 -2.9052553 24.441908 -14.867463 -198.1783 0 1606400 -198.17833 -198.17833 -0.53310014 0.12041231 -0.98702135 -0.73269138 -198.17833 0 1606500 -198.17833 -198.17833 -0.4231696 -0.41382065 -0.54012271 -0.31556545 -198.17833 0 1606600 -198.17833 -198.17833 0.35720729 0.34861921 0.32817191 0.39483077 -198.17833 0 1606700 -198.17833 -198.17833 -0.013739071 0.074093856 -0.11341503 -0.0018960374 -198.17833 0 1606800 -198.17833 -198.17833 0.0028243867 0.0027376368 0.00040178874 0.0053337346 -198.17833 0 1606900 -198.17833 -198.17833 0.0026995252 -0.011645314 0.012048428 0.0076954611 -198.17833 0 1607000 -198.17833 -198.17833 5.2879904e-05 -5.3179419e-05 -0.00010709338 0.00031891251 -198.17833 0 1607100 -198.17833 -198.17833 7.7712466e-06 2.0951934e-05 2.4291831e-05 -2.1930026e-05 -198.17833 0 1607102 -198.17833 -198.17833 -1.2820188e-07 -4.919595e-07 -6.2114812e-07 7.2850197e-07 -198.17833 0 Loop time of 12.265 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.178297616 -198.178334947 -198.178334947 Force two-norm initial, final = 0.0933756 2.14431e-08 Force max component initial, final = 0.0784377 5.42693e-09 Final line search alpha, max atom move = 0.5 2.71346e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 90.39 Neigh | 0.075788 | 0.075788 | 0.075788 | 0.0 | 0.62 Comm | 0.29975 | 0.29975 | 0.29975 | 0.0 | 2.44 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.8018 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1607102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607102 -198.1704 -198.1704 -2.5062378 -37.054348 19.206999 10.328635 -198.1704 0 1607200 -198.17044 -198.17044 0.16106151 0.26711464 -0.091112407 0.30718229 -198.17044 0 1607300 -198.17044 -198.17044 -0.02668753 -0.011281785 -0.028543862 -0.040236943 -198.17044 0 1607400 -198.17044 -198.17044 0.042206457 0.033068798 0.058550861 0.034999711 -198.17044 0 1607500 -198.17044 -198.17044 3.4512734e-05 0.00010672677 -0.00012238906 0.0001192005 -198.17044 0 1607600 -198.17044 -198.17044 2.9345152e-07 9.0557251e-07 -6.9318778e-07 6.6796983e-07 -198.17044 0 1607700 -198.17044 -198.17044 3.5578923e-08 1.1127718e-08 6.1943295e-08 3.3665755e-08 -198.17044 0 1607800 -198.17044 -198.17044 5.6837314e-10 -2.5349635e-10 4.0577344e-10 1.5528423e-09 -198.17044 0 1607900 -198.17044 -198.17044 2.9544109e-09 2.4013145e-09 5.2413715e-09 1.2205467e-09 -198.17044 0 1608000 -198.17044 -198.17044 3.5120693e-10 3.2523999e-10 -5.5933596e-11 7.8431441e-10 -198.17044 0 1608002 -198.17044 -198.17044 -2.2835822e-10 -3.407195e-10 3.0589905e-10 -6.5025422e-10 -198.17044 0 Loop time of 14.9234 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170402773 -198.170439091 -198.170439091 Force two-norm initial, final = 0.138528 2.70845e-12 Force max component initial, final = 0.118914 2.08668e-12 Final line search alpha, max atom move = 1 2.08668e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.686 | 13.686 | 13.686 | 0.0 | 91.71 Neigh | 0.084859 | 0.084859 | 0.084859 | 0.0 | 0.57 Comm | 0.2839 | 0.2839 | 0.2839 | 0.0 | 1.90 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 0.8662 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 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 : 1608002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608002 -198.14783 -198.14783 3.7165586 -61.079442 27.905549 44.323568 -198.14783 0 1608100 -198.14809 -198.14809 1.0751811 0.60232243 1.9363803 0.68684051 -198.14809 0 1608200 -198.14809 -198.14809 0.068976308 0.61751757 0.30097483 -0.71156347 -198.14809 0 1608300 -198.14809 -198.14809 0.21472421 0.33408506 0.38300135 -0.0729138 -198.14809 0 1608400 -198.14809 -198.14809 0.0016795393 0.00044285018 0.0025350939 0.0020606737 -198.14809 0 1608500 -198.14809 -198.14809 0.00022510502 0.00075496462 0.00032255103 -0.0004022006 -198.14809 0 1608510 -198.14809 -198.14809 7.6208745e-06 -0.00025169545 0.00030505541 -3.0497339e-05 -198.14809 0 Loop time of 8.59513 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.147832461 -198.148094791 -198.148094791 Force two-norm initial, final = 0.260507 1.40474e-06 Force max component initial, final = 0.196013 9.78836e-07 Final line search alpha, max atom move = 1 9.78836e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7331 | 7.7331 | 7.7331 | 0.0 | 89.97 Neigh | 0.19271 | 0.19271 | 0.19271 | 0.0 | 2.24 Comm | 0.18394 | 0.18394 | 0.18394 | 0.0 | 2.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.4842 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 1608510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608510 -198.1139 -198.1139 14.680641 -64.683213 30.775637 77.9495 -198.1139 0 1608600 -198.1145 -198.1145 0.3357403 0.47416531 0.47460516 0.058450434 -198.1145 0 1608700 -198.11451 -198.11451 -0.054137613 0.27208097 0.19106436 -0.62555816 -198.11451 0 1608800 -198.11451 -198.11451 0.094858162 0.087039305 0.04641152 0.15112366 -198.11451 0 1608900 -198.11451 -198.11451 -0.038511061 -0.0099829429 -0.095701696 -0.0098485431 -198.11451 0 1609000 -198.11451 -198.11451 -0.0014758294 -0.0039802054 0.00073601841 -0.0011833012 -198.11451 0 1609100 -198.11451 -198.11451 -0.0018814788 -0.0028163437 -0.0025759915 -0.00025210124 -198.11451 0 1609200 -198.11451 -198.11451 -0.0004669841 4.0845855e-06 -0.00019326234 -0.0012117746 -198.11451 0 1609251 -198.11451 -198.11451 -7.9896495e-05 -5.4921523e-05 -0.0001020949 -8.2673061e-05 -198.11451 0 Loop time of 12.7358 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113899512 -198.114508661 -198.114508661 Force two-norm initial, final = 0.343914 8.04972e-07 Force max component initial, final = 0.250157 3.27623e-07 Final line search alpha, max atom move = 1 3.27623e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.395 | 11.395 | 11.395 | 0.0 | 89.48 Neigh | 0.41623 | 0.41623 | 0.41623 | 0.0 | 3.27 Comm | 0.24889 | 0.24889 | 0.24889 | 0.0 | 1.95 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.6735 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 99 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 : 1609251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609251 -198.07188 -198.07188 6.5663733 -85.176773 20.400685 84.475208 -198.07188 0 1609300 -198.07264 -198.07264 -4.3490663 1.4528344 -6.2976085 -8.2024249 -198.07264 0 1609400 -198.07274 -198.07274 0.762719 1.2799392 0.80828978 0.19992797 -198.07274 0 1609500 -198.07275 -198.07275 0.45860339 0.5625937 0.59733124 0.21588522 -198.07275 0 1609600 -198.07275 -198.07275 -0.47970637 -0.55473965 -0.42404999 -0.46032946 -198.07275 0 1609700 -198.07275 -198.07275 0.0041891474 0.041588111 0.00099225824 -0.030012927 -198.07275 0 1609800 -198.07275 -198.07275 1.5871361e-05 -1.0149576e-05 6.3208421e-05 -5.4447629e-06 -198.07275 0 1609900 -198.07275 -198.07275 8.9882069e-06 6.3766442e-07 1.8407376e-05 7.9195804e-06 -198.07275 0 1609968 -198.07275 -198.07275 1.59701e-05 1.6138731e-05 1.5857068e-05 1.5914502e-05 -198.07275 0 Loop time of 12.8598 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.071883314 -198.07274846 -198.07274846 Force two-norm initial, final = 0.395682 9.00338e-08 Force max component initial, final = 0.273378 5.18206e-08 Final line search alpha, max atom move = 1 5.18206e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.758 | 10.758 | 10.758 | 0.0 | 83.66 Neigh | 0.8499 | 0.8499 | 0.8499 | 0.0 | 6.61 Comm | 0.49912 | 0.49912 | 0.49912 | 0.0 | 3.88 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.01 Other | | 0.7507 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 199 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609968 -198.10631 -198.10631 -27.01188 0.53127711 8.1243101 -89.691228 -198.10631 0 1610000 -198.10692 -198.10692 0.35964188 2.4709924 0.3691465 -1.7612133 -198.10692 0 1610100 -198.107 -198.107 -0.31522482 -1.9367911 -0.26971868 1.2608353 -198.107 0 1610200 -198.10701 -198.10701 0.021337694 -0.025150263 0.26278455 -0.1736212 -198.10701 0 1610300 -198.10701 -198.10701 0.028331779 0.045882965 0.10061045 -0.061498075 -198.10701 0 1610400 -198.10701 -198.10701 0.042294551 0.064461666 0.053449471 0.0089725176 -198.10701 0 1610500 -198.10701 -198.10701 0.017513152 0.0084480007 -0.0017439135 0.045835369 -198.10701 0 1610600 -198.10701 -198.10701 0.0071670644 0.0010196269 -0.0015664006 0.022047967 -198.10701 0 1610700 -198.10701 -198.10701 0.0074725287 -0.013322609 -0.005017554 0.04075775 -198.10701 0 1610800 -198.10701 -198.10701 0.00016706742 -0.0010995692 0.002058564 -0.00045779247 -198.10701 0 1610900 -198.10701 -198.10701 1.2666311e-05 1.1023551e-05 1.7708788e-05 9.2665931e-06 -198.10701 0 1611000 -198.10701 -198.10701 1.550826e-06 1.2988403e-06 2.0697784e-06 1.2838593e-06 -198.10701 0 1611100 -198.10701 -198.10701 1.4069921e-07 5.460882e-08 1.2055287e-07 2.4693595e-07 -198.10701 0 1611176 -198.10701 -198.10701 1.1205914e-08 6.8392225e-09 9.9231624e-09 1.6855358e-08 -198.10701 0 Loop time of 20.5931 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.106310767 -198.107011884 -198.107011884 Force two-norm initial, final = 0.294012 6.75507e-11 Force max component initial, final = 0.287902 5.41071e-11 Final line search alpha, max atom move = 1 5.41071e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.339 | 18.339 | 18.339 | 0.0 | 89.05 Neigh | 0.88153 | 0.88153 | 0.88153 | 0.0 | 4.28 Comm | 0.49472 | 0.49472 | 0.49472 | 0.0 | 2.40 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022878 | 0.022878 | 0.022878 | 0.0 | 0.11 Other | | 0.8545 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 178 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611176 -198.0649 -198.0649 12.401951 -89.342252 36.805657 89.742449 -198.0649 0 1611200 -198.06569 -198.06569 3.8621337 4.731529 2.3991757 4.4556963 -198.06569 0 1611300 -198.06578 -198.06578 0.10479929 0.27205922 0.59113618 -0.54879752 -198.06578 0 1611400 -198.06578 -198.06578 0.26396741 0.15540363 0.5113008 0.12519779 -198.06578 0 1611500 -198.06578 -198.06578 0.10144251 0.15551543 0.15273397 -0.0039218587 -198.06578 0 1611600 -198.06578 -198.06578 -0.00051701733 -0.0012530241 -0.0013298181 0.0010317902 -198.06578 0 1611666 -198.06578 -198.06578 -1.1609005e-05 0.00026023251 0.00026655329 -0.00056161281 -198.06578 0 Loop time of 8.39442 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06490043 -198.065776767 -198.065776767 Force two-norm initial, final = 0.427995 2.33316e-06 Force max component initial, final = 0.288006 1.80209e-06 Final line search alpha, max atom move = 1 1.80209e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3796 | 7.3796 | 7.3796 | 0.0 | 87.91 Neigh | 0.35062 | 0.35062 | 0.35062 | 0.0 | 4.18 Comm | 0.22476 | 0.22476 | 0.22476 | 0.0 | 2.68 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.041718 | 0.041718 | 0.041718 | 0.0 | 0.50 Other | | 0.3976 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 76 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 : 1611666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611666 -198.02309 -198.02309 18.793558 -74.165097 36.936208 93.609563 -198.02309 0 1611700 -198.02385 -198.02385 -1.6000632 -13.645329 8.6564868 0.18865286 -198.02385 0 1611800 -198.02394 -198.02394 0.92959633 1.6518052 1.3242002 -0.18721642 -198.02394 0 1611900 -198.02395 -198.02395 0.53659101 0.62657661 0.51361412 0.46958229 -198.02395 0 1612000 -198.02395 -198.02395 0.61186081 0.56288042 0.54066726 0.73203475 -198.02395 0 1612100 -198.02395 -198.02395 0.14524723 0.15498399 0.16544105 0.11531664 -198.02395 0 1612200 -198.02395 -198.02395 -0.0028277464 -0.0023912681 0.0048032114 -0.010895183 -198.02395 0 1612300 -198.02395 -198.02395 -0.00058235235 -0.00096374758 -0.0012025139 0.00041920443 -198.02395 0 1612386 -198.02395 -198.02395 9.5901764e-06 9.3785812e-05 0.00014509952 -0.0002101148 -198.02395 0 Loop time of 12.5321 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.023090409 -198.02395068 -198.02395068 Force two-norm initial, final = 0.406619 9.52833e-07 Force max component initial, final = 0.300453 6.74306e-07 Final line search alpha, max atom move = 1 6.74306e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 87.73 Neigh | 0.62573 | 0.62573 | 0.62573 | 0.0 | 4.99 Comm | 0.28127 | 0.28127 | 0.28127 | 0.0 | 2.24 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.6294 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 143 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 : 1612386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612386 -197.98425 -197.98425 23.581436 -58.569932 30.322122 98.992117 -197.98425 0 1612400 -197.98488 -197.98488 -26.56875 -32.437921 -28.3491 -18.919229 -197.98488 0 1612500 -197.98506 -197.98506 -0.54799504 -0.86461712 -1.9028036 1.1234356 -197.98506 0 1612600 -197.98507 -197.98507 -0.0019257208 0.060759338 0.04474956 -0.11128606 -197.98507 0 1612700 -197.98507 -197.98507 -0.093641494 0.095021042 -0.16904629 -0.20689924 -197.98507 0 1612800 -197.98507 -197.98507 0.015519036 0.013378277 0.013021107 0.020157726 -197.98507 0 1612900 -197.98507 -197.98507 0.0040800506 0.0034904727 -0.00895962 0.017709299 -197.98507 0 1613000 -197.98507 -197.98507 -0.00098901188 -0.0014394224 -0.0030076129 0.0014799996 -197.98507 0 1613100 -197.98507 -197.98507 0.0011250707 0.0012017399 0.0010104933 0.0011629791 -197.98507 0 1613200 -197.98507 -197.98507 -7.3331267e-09 -1.406998e-06 1.3280379e-06 5.6960649e-08 -197.98507 0 1613300 -197.98507 -197.98507 8.2736436e-10 3.9047627e-09 1.8523707e-09 -3.2750403e-09 -197.98507 0 1613400 -197.98507 -197.98507 9.0804466e-10 7.4444127e-10 8.4931194e-10 1.1303808e-09 -197.98507 0 1613408 -197.98507 -197.98507 3.3477924e-10 4.8672461e-10 5.8399348e-10 -6.6380356e-11 -197.98507 0 Loop time of 17.2996 on 1 procs for 1022 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.984250412 -197.98507232 -197.98507232 Force two-norm initial, final = 0.386947 2.78869e-12 Force max component initial, final = 0.317769 1.8747e-12 Final line search alpha, max atom move = 1 1.8747e-12 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.607 | 15.607 | 15.607 | 0.0 | 90.21 Neigh | 0.54074 | 0.54074 | 0.54074 | 0.0 | 3.13 Comm | 0.30161 | 0.30161 | 0.30161 | 0.0 | 1.74 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 0.01 Other | | 0.848 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23228 ave 23228 max 23228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23228 Ave neighs/atom = 200.241 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 : 1613408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613408 -197.95089 -197.95089 27.357295 -43.197162 32.353624 92.915423 -197.95089 0 1613500 -197.95154 -197.95154 1.4465086 -0.29550044 0.59861607 4.0364101 -197.95154 0 1613600 -197.95156 -197.95156 -0.23436972 -0.080363456 -0.069497497 -0.5532482 -197.95156 0 1613700 -197.95156 -197.95156 0.010451168 0.0015251474 0.0009032835 0.028925073 -197.95156 0 1613800 -197.95156 -197.95156 0.00031906211 -0.0030990513 0.00015603311 0.0039002045 -197.95156 0 1613900 -197.95156 -197.95156 0.001579686 0.0030120592 0.00039070962 0.0013362891 -197.95156 0 1614000 -197.95156 -197.95156 -1.4496023e-05 -1.268073e-05 -1.2303462e-05 -1.8503878e-05 -197.95156 0 1614100 -197.95156 -197.95156 -1.1020629e-08 -6.1772431e-08 -2.1497983e-08 5.0208526e-08 -197.95156 0 1614166 -197.95156 -197.95156 1.2693373e-07 -5.640109e-07 2.1309404e-06 -1.1861283e-06 -197.95156 0 Loop time of 13.1506 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.950891976 -197.951556264 -197.951556264 Force two-norm initial, final = 0.349353 8.05273e-09 Force max component initial, final = 0.29831 6.84192e-09 Final line search alpha, max atom move = 1 6.84192e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 87.73 Neigh | 0.73269 | 0.73269 | 0.73269 | 0.0 | 5.57 Comm | 0.22663 | 0.22663 | 0.22663 | 0.0 | 1.72 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 0.6522 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 152 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614166 -197.92569 -197.92569 23.550056 -42.822096 25.039451 88.432813 -197.92569 0 1614200 -197.92611 -197.92611 -1.0964021 -0.59837835 -3.125717 0.4348892 -197.92611 0 1614300 -197.92616 -197.92616 -0.34539518 -0.22719355 -0.37024702 -0.43874497 -197.92616 0 1614400 -197.92616 -197.92616 0.56989449 0.60681963 0.91024459 0.19261925 -197.92616 0 1614500 -197.92616 -197.92616 -0.040333033 0.062261366 0.0052790314 -0.1885395 -197.92616 0 1614600 -197.92616 -197.92616 -0.0010834889 -0.0051330341 -0.0065433692 0.0084259366 -197.92616 0 1614700 -197.92616 -197.92616 0.0040735391 0.003077653 0.0065250624 0.0026179018 -197.92616 0 1614800 -197.92616 -197.92616 -7.5653928e-06 -8.7085564e-06 2.526671e-05 -3.9254332e-05 -197.92616 0 1614872 -197.92616 -197.92616 -1.7593943e-09 6.9410733e-09 -1.8953204e-08 6.7339479e-09 -197.92616 0 Loop time of 11.9632 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.92568958 -197.926162397 -197.926162397 Force two-norm initial, final = 0.328429 3.65873e-09 Force max component initial, final = 0.283969 8.84028e-10 Final line search alpha, max atom move = 0.5 4.42014e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 88.82 Neigh | 0.44864 | 0.44864 | 0.44864 | 0.0 | 3.75 Comm | 0.25764 | 0.25764 | 0.25764 | 0.0 | 2.15 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.01 Other | | 0.63 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1614872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614872 -197.91056 -197.91056 9.5621838 -27.959001 10.359808 46.285744 -197.91056 0 1614900 -197.91071 -197.91071 0.73883304 -0.20065593 -2.9617233 5.3788783 -197.91071 0 1615000 -197.91074 -197.91074 -0.51373462 -0.59741515 -0.40982004 -0.53396866 -197.91074 0 1615100 -197.91075 -197.91075 0.16437588 0.35623309 1.1102963 -0.97340178 -197.91075 0 1615200 -197.91075 -197.91075 0.041766592 0.063987918 0.15443082 -0.093118967 -197.91075 0 1615300 -197.91075 -197.91075 0.071177428 -0.0075888142 0.11171315 0.10940795 -197.91075 0 1615400 -197.91075 -197.91075 0.0098179445 0.0027862414 0.028039604 -0.0013720123 -197.91075 0 1615500 -197.91075 -197.91075 0.012304769 0.013664278 0.015748732 0.0075012975 -197.91075 0 1615600 -197.91075 -197.91075 0.0024580572 0.0023780554 0.001123273 0.0038728433 -197.91075 0 1615700 -197.91075 -197.91075 3.905336e-06 -0.00016812814 -9.6234105e-05 0.00027607826 -197.91075 0 1615774 -197.91075 -197.91075 2.1730898e-05 1.2976385e-05 1.2551035e-05 3.9665275e-05 -197.91075 0 Loop time of 14.6729 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91055607 -197.910748926 -197.910748926 Force two-norm initial, final = 0.178778 1.47047e-07 Force max component initial, final = 0.148653 1.27383e-07 Final line search alpha, max atom move = 1 1.27383e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 91.04 Neigh | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.97 Comm | 0.29469 | 0.29469 | 0.29469 | 0.0 | 2.01 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 0.8757 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 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 : 1615774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615774 -197.90564 -197.90564 4.6537524 -6.4976426 4.4442347 16.014665 -197.90564 0 1615800 -197.90566 -197.90566 -2.0885889 -1.4320012 -2.2697866 -2.563979 -197.90566 0 1615900 -197.90567 -197.90567 -0.017945516 -0.10296161 -0.063378203 0.11250327 -197.90567 0 1616000 -197.90567 -197.90567 -0.070933526 0.046676205 -0.02296394 -0.23651284 -197.90567 0 1616100 -197.90567 -197.90567 -0.020660344 -0.028934854 -0.016532019 -0.01651416 -197.90567 0 1616200 -197.90567 -197.90567 -0.0031378595 -0.0019271365 -0.0040029079 -0.0034835342 -197.90567 0 1616300 -197.90567 -197.90567 -1.3685013e-05 -1.4634671e-05 -1.3827753e-05 -1.2592616e-05 -197.90567 0 1616400 -197.90567 -197.90567 1.3384468e-08 -5.8617076e-08 9.4909473e-08 3.8610059e-09 -197.90567 0 1616500 -197.90567 -197.90567 -1.9940173e-09 -4.8211265e-09 -2.2810795e-10 -9.3281741e-10 -197.90567 0 1616584 -197.90567 -197.90567 2.9909119e-09 -1.3676931e-09 4.1965842e-09 6.1438446e-09 -197.90567 0 Loop time of 13.1106 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.905639368 -197.905666834 -197.905666834 Force two-norm initial, final = 0.0585765 2.5026e-11 Force max component initial, final = 0.0514386 1.97337e-11 Final line search alpha, max atom move = 1 1.97337e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 91.68 Neigh | 0.072434 | 0.072434 | 0.072434 | 0.0 | 0.55 Comm | 0.23592 | 0.23592 | 0.23592 | 0.0 | 1.80 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.17 Other | | 0.76 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1616584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616584 -197.90961 -197.90961 -2.0383545 4.1461163 -2.7511751 -7.5100047 -197.90961 0 1616600 -197.90962 -197.90962 0.70721548 0.65226845 0.38424378 1.0851342 -197.90962 0 1616700 -197.90962 -197.90962 0.41685822 0.31192765 0.38665639 0.55199063 -197.90962 0 1616800 -197.90962 -197.90962 0.048240717 0.037080979 0.11579667 -0.0081554947 -197.90962 0 1616900 -197.90962 -197.90962 0.04334397 0.033057332 0.21171198 -0.1147374 -197.90962 0 1617000 -197.90962 -197.90962 0.0029250357 0.0051325155 0.00029109981 0.0033514919 -197.90962 0 1617100 -197.90962 -197.90962 -0.0004117371 -0.00082743901 -6.4480513e-05 -0.00034329178 -197.90962 0 1617200 -197.90962 -197.90962 -1.553192e-05 -2.0332068e-05 -1.6710833e-05 -9.5528593e-06 -197.90962 0 1617232 -197.90962 -197.90962 2.2295504e-07 3.6928711e-07 -1.7665446e-07 4.7623248e-07 -197.90962 0 Loop time of 10.497 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 = -197.909612689 -197.909621391 -197.909621391 Force two-norm initial, final = 0.0296932 2.13949e-09 Force max component initial, final = 0.0241227 1.5297e-09 Final line search alpha, max atom move = 1 1.5297e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.562 | 9.562 | 9.562 | 0.0 | 91.09 Neigh | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.42 Comm | 0.09698 | 0.09698 | 0.09698 | 0.0 | 0.92 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.7924 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 1617232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617232 -197.92288 -197.92288 0.013442035 19.831809 -10.292742 -9.4987408 -197.92288 0 1617300 -197.92294 -197.92294 0.35924547 0.97286214 0.52166181 -0.41678753 -197.92294 0 1617400 -197.92294 -197.92294 0.096337135 0.18503832 0.090058338 0.013914741 -197.92294 0 1617500 -197.92294 -197.92294 -0.22529918 -0.30388514 -0.49002064 0.11800823 -197.92294 0 1617600 -197.92294 -197.92294 0.021153306 0.1055054 0.056984838 -0.099030323 -197.92294 0 1617700 -197.92294 -197.92294 0.0028541016 0.0053951901 -0.060603406 0.063770521 -197.92294 0 1617800 -197.92294 -197.92294 0.0027981349 0.019180265 -0.0063373823 -0.0044484782 -197.92294 0 1617900 -197.92294 -197.92294 0.0012577426 0.009435389 -0.0026142045 -0.0030479567 -197.92294 0 1617934 -197.92294 -197.92294 0.0010983811 0.0024646368 0.0031291251 -0.0022986185 -197.92294 0 Loop time of 11.5363 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.922875385 -197.922937214 -197.922937214 Force two-norm initial, final = 0.0804117 1.9903e-05 Force max component initial, final = 0.0637003 1.00513e-05 Final line search alpha, max atom move = 1 1.00513e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 90.51 Neigh | 0.094308 | 0.094308 | 0.094308 | 0.0 | 0.82 Comm | 0.27199 | 0.27199 | 0.27199 | 0.0 | 2.36 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 0.7272 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1617934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617934 -197.94555 -197.94555 -13.35636 35.521109 -18.553997 -57.036192 -197.94555 0 1618000 -197.94581 -197.94581 -0.8259305 -3.0261798 -1.7391509 2.2875392 -197.94581 0 1618100 -197.94583 -197.94583 -0.3570759 -0.65851451 -0.98890843 0.57619523 -197.94583 0 1618200 -197.94583 -197.94583 -0.0012464599 -0.00064674216 -0.026987456 0.023894818 -197.94583 0 1618300 -197.94583 -197.94583 -0.1019116 -0.053687439 -0.14977862 -0.10226872 -197.94583 0 1618400 -197.94583 -197.94583 1.9609244e-05 -7.0495767e-05 -0.00028512214 0.00041444564 -197.94583 0 1618416 -197.94583 -197.94583 9.4667241e-06 -8.2036777e-05 0.00011411768 -3.6807298e-06 -197.94583 0 Loop time of 8.39097 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.945553265 -197.945833834 -197.945833834 Force two-norm initial, final = 0.226683 1.09703e-06 Force max component initial, final = 0.183201 3.66541e-07 Final line search alpha, max atom move = 1 3.66541e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2326 | 7.2326 | 7.2326 | 0.0 | 86.19 Neigh | 0.45251 | 0.45251 | 0.45251 | 0.0 | 5.39 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 2.50 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.021403 | 0.021403 | 0.021403 | 0.0 | 0.26 Other | | 0.4743 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 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 : 1618416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618416 -197.97625 -197.97625 -10.767869 46.677589 -24.210458 -54.770737 -197.97625 0 1618500 -197.97665 -197.97665 -1.2433352 0.6640792 -2.7938675 -1.6002172 -197.97665 0 1618600 -197.97666 -197.97666 0.047215124 0.16635515 0.085397826 -0.1101076 -197.97666 0 1618700 -197.97666 -197.97666 -0.086973014 -0.090726233 -0.2175481 0.047355288 -197.97666 0 1618800 -197.97666 -197.97666 0.060958837 -0.0018883291 0.11429312 0.070471724 -197.97666 0 1618900 -197.97666 -197.97666 0.0092692354 0.041606716 0.052411351 -0.066210361 -197.97666 0 1619000 -197.97666 -197.97666 -0.040523528 -0.050017128 -0.016133151 -0.055420304 -197.97666 0 1619100 -197.97666 -197.97666 -0.0055108464 0.0055352388 -0.0094689575 -0.012598821 -197.97666 0 1619200 -197.97666 -197.97666 0.00041078725 0.00018877281 0.00029485608 0.00074873286 -197.97666 0 1619299 -197.97666 -197.97666 -2.1507396e-06 7.0205331e-06 1.8382717e-05 -3.1855468e-05 -197.97666 0 Loop time of 14.941 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.97625299 -197.976662218 -197.976662218 Force two-norm initial, final = 0.248204 1.28171e-07 Force max component initial, final = 0.175907 1.02317e-07 Final line search alpha, max atom move = 1 1.02317e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 90.64 Neigh | 0.4549 | 0.4549 | 0.4549 | 0.0 | 3.04 Comm | 0.25326 | 0.25326 | 0.25326 | 0.0 | 1.70 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.01 Other | | 0.6876 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1619299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619299 -198.01316 -198.01316 -25.539192 55.941396 -26.723195 -105.83578 -198.01316 0 1619300 -198.01324 -198.01324 17.040881 29.315306 6.4654651 15.341872 -198.01324 0 1619400 -198.01396 -198.01396 0.91774903 0.94171586 0.83867463 0.9728566 -198.01396 0 1619500 -198.01398 -198.01398 0.15712762 0.38143247 0.23182121 -0.14187081 -198.01398 0 1619600 -198.01398 -198.01398 -0.3393676 -0.31373149 -0.14288028 -0.56149103 -198.01398 0 1619700 -198.01398 -198.01398 -0.015696447 -0.00048147616 0.02034806 -0.066955925 -198.01398 0 1619800 -198.01398 -198.01398 -0.00031610106 -0.0017831335 -0.00087503594 0.0017098662 -198.01398 0 1619900 -198.01398 -198.01398 -7.2326716e-08 -3.8325435e-06 5.8770262e-06 -2.2614628e-06 -198.01398 0 1620000 -198.01398 -198.01398 -3.5847337e-08 -4.3372946e-08 -3.0892955e-08 -3.3276111e-08 -198.01398 0 1620100 -198.01398 -198.01398 9.3290857e-10 2.0522337e-09 -6.4206961e-10 1.3885616e-09 -198.01398 0 1620175 -198.01398 -198.01398 -6.7376249e-10 -6.0305972e-10 4.0130397e-10 -1.8195317e-09 -198.01398 0 Loop time of 14.9896 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.013158184 -198.013979276 -198.013979276 Force two-norm initial, final = 0.398113 6.38395e-12 Force max component initial, final = 0.339886 5.84401e-12 Final line search alpha, max atom move = 1 5.84401e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.233 | 13.233 | 13.233 | 0.0 | 88.28 Neigh | 0.68995 | 0.68995 | 0.68995 | 0.0 | 4.60 Comm | 0.39038 | 0.39038 | 0.39038 | 0.0 | 2.60 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.15 Other | | 0.6539 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23236 ave 23236 max 23236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23236 Ave neighs/atom = 200.31 Neighbor list builds = 134 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 : 1620175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620175 -198.0538 -198.0538 -29.778889 58.000014 -32.835424 -114.50126 -198.0538 0 1620200 -198.05466 -198.05466 0.42386942 -1.0589863 -1.356557 3.6871516 -198.05466 0 1620300 -198.05479 -198.05479 1.1548747 2.3156258 0.16272796 0.98627043 -198.05479 0 1620400 -198.05479 -198.05479 0.060830507 0.042764784 -0.090635828 0.23036256 -198.05479 0 1620500 -198.05479 -198.05479 0.13069561 -0.065461706 -0.23506996 0.6926185 -198.05479 0 1620600 -198.05479 -198.05479 0.015642008 0.016386227 0.020929499 0.0096102985 -198.05479 0 1620700 -198.05479 -198.05479 -0.0029728032 0.0093294856 0.0074169673 -0.025664863 -198.05479 0 1620800 -198.05479 -198.05479 -6.7261406e-06 -1.7665335e-05 6.9726922e-06 -9.4857793e-06 -198.05479 0 1620900 -198.05479 -198.05479 -1.6508931e-06 -3.3448373e-06 7.8842177e-07 -2.3962639e-06 -198.05479 0 1620952 -198.05479 -198.05479 -8.8589012e-08 -1.5019128e-07 5.9009249e-07 -7.0566825e-07 -198.05479 0 Loop time of 13.1136 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053804426 -198.054790571 -198.054790571 Force two-norm initial, final = 0.430161 4.01849e-09 Force max component initial, final = 0.367651 2.26609e-09 Final line search alpha, max atom move = 1 2.26609e-09 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.582 | 11.582 | 11.582 | 0.0 | 88.32 Neigh | 0.52502 | 0.52502 | 0.52502 | 0.0 | 4.00 Comm | 0.26073 | 0.26073 | 0.26073 | 0.0 | 1.99 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.16 Modify | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.01 Other | | 0.7234 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22934 ave 22934 max 22934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22934 Ave neighs/atom = 197.707 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620952 -198.09549 -198.09549 -18.020835 68.073455 -34.770132 -87.365827 -198.09549 0 1621000 -198.09626 -198.09626 -5.3200104 1.512721 -6.1994726 -11.27328 -198.09626 0 1621100 -198.09632 -198.09632 -0.69752258 -3.0525414 -2.2632584 3.2232321 -198.09632 0 1621200 -198.09635 -198.09635 -4.3352647 -2.9840018 -3.138862 -6.8829303 -198.09635 0 1621300 -198.09636 -198.09636 0.39505076 0.93145819 0.84476085 -0.59106675 -198.09636 0 1621400 -198.09636 -198.09636 -0.0036901252 0.10757064 -0.15335842 0.034717404 -198.09636 0 1621500 -198.09636 -198.09636 0.039605557 0.066851977 0.019046654 0.032918038 -198.09636 0 1621600 -198.09636 -198.09636 -0.029737877 -0.063170721 0.025572366 -0.051615275 -198.09636 0 1621700 -198.09636 -198.09636 0.00057330348 0.0058193233 -0.001452165 -0.0026472478 -198.09636 0 1621800 -198.09636 -198.09636 0.0013761401 0.002184957 0.00015567385 0.0017877894 -198.09636 0 1621900 -198.09636 -198.09636 3.0577998e-05 3.275373e-05 2.7614486e-05 3.1365778e-05 -198.09636 0 1622000 -198.09636 -198.09636 1.3763149e-08 -4.8458072e-07 4.8533347e-07 4.0536698e-08 -198.09636 0 1622100 -198.09636 -198.09636 -1.526962e-09 -2.804439e-09 1.1812832e-08 -1.3589279e-08 -198.09636 0 1622123 -198.09636 -198.09636 1.7466187e-09 3.3909449e-09 9.5194023e-10 8.9697088e-10 -198.09636 0 Loop time of 21.0681 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.095493553 -198.096355778 -198.096355778 Force two-norm initial, final = 0.377999 1.521e-11 Force max component initial, final = 0.280466 1.0881e-11 Final line search alpha, max atom move = 1 1.0881e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.513 | 17.513 | 17.513 | 0.0 | 83.12 Neigh | 1.8784 | 1.8784 | 1.8784 | 0.0 | 8.92 Comm | 0.45682 | 0.45682 | 0.45682 | 0.0 | 2.17 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.10 Modify | 0.0023596 | 0.0023596 | 0.0023596 | 0.0 | 0.01 Other | | 1.197 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 374 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622123 -198.1336 -198.1336 -7.1280138 75.235822 -31.956575 -64.663289 -198.1336 0 1622200 -198.13425 -198.13425 1.0815312 -1.7346245 0.56653064 4.4126875 -198.13425 0 1622300 -198.13427 -198.13427 -0.36276797 1.0166391 2.2299827 -4.3349257 -198.13427 0 1622400 -198.13429 -198.13429 0.061790129 -0.067492048 0.036989654 0.21587278 -198.13429 0 1622500 -198.13429 -198.13429 -0.17431855 -0.10578501 -0.23170092 -0.18546971 -198.13429 0 1622600 -198.13429 -198.13429 0.036565403 0.049502409 0.035416974 0.024776826 -198.13429 0 1622700 -198.13429 -198.13429 0.004549633 0.0068487071 0.0033409639 0.0034592281 -198.13429 0 1622800 -198.13429 -198.13429 -0.00040047092 -0.00013297597 -0.0011072109 3.8774108e-05 -198.13429 0 1622875 -198.13429 -198.13429 4.9383748e-05 4.9851255e-05 5.0385387e-05 4.7914602e-05 -198.13429 0 Loop time of 13.5892 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 = -198.133596238 -198.134286768 -198.134286768 Force two-norm initial, final = 0.339299 4.19836e-07 Force max component initial, final = 0.241492 1.6174e-07 Final line search alpha, max atom move = 1 1.6174e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 84.09 Neigh | 1.2178 | 1.2178 | 1.2178 | 0.0 | 8.96 Comm | 0.27848 | 0.27848 | 0.27848 | 0.0 | 2.05 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.01 Other | | 0.6634 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 Neighbor list builds = 266 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622875 -198.16425 -198.16425 -3.7004653 69.608286 -32.392848 -48.316834 -198.16425 0 1622900 -198.16465 -198.16465 -11.656779 -3.8234737 -15.595122 -15.55174 -198.16465 0 1623000 -198.16468 -198.16468 2.2299115 1.5460929 2.0651916 3.0784498 -198.16468 0 1623100 -198.16469 -198.16469 0.53580681 -0.38140759 0.026834095 1.9619939 -198.16469 0 1623200 -198.16469 -198.16469 -0.064564367 -0.062975382 -0.051220331 -0.079497388 -198.16469 0 1623300 -198.16469 -198.16469 0.0051483024 0.0015362514 0.02652506 -0.012616404 -198.16469 0 1623400 -198.16469 -198.16469 -0.0068836961 -0.010863818 -0.0020538076 -0.0077334626 -198.16469 0 1623500 -198.16469 -198.16469 0.0035427023 -0.020712749 0.0097819728 0.021558883 -198.16469 0 1623600 -198.16469 -198.16469 0.0021218932 -4.8118846e-05 0.0018687585 0.00454504 -198.16469 0 1623700 -198.16469 -198.16469 2.7814368e-07 5.8666288e-06 -8.1885112e-06 3.1563134e-06 -198.16469 0 1623789 -198.16469 -198.16469 -2.0902379e-07 -2.681034e-07 -2.3608187e-07 -1.228861e-07 -198.16469 0 Loop time of 15.155 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.164252165 -198.16468984 -198.16468984 Force two-norm initial, final = 0.294775 1.45692e-09 Force max component initial, final = 0.223404 8.60175e-10 Final line search alpha, max atom move = 1 8.60175e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.656 | 13.656 | 13.656 | 0.0 | 90.11 Neigh | 0.39517 | 0.39517 | 0.39517 | 0.0 | 2.61 Comm | 0.24893 | 0.24893 | 0.24893 | 0.0 | 1.64 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.01 Other | | 0.8526 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1623789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623789 -198.18348 -198.18348 -10.739337 61.81351 -36.52146 -57.510059 -198.18348 0 1623800 -198.1837 -198.1837 0.31710916 2.9177845 -7.4279594 5.4615023 -198.1837 0 1623900 -198.18378 -198.18378 -0.99356089 1.5616939 3.3612326 -7.9036092 -198.18378 0 1624000 -198.18379 -198.18379 -0.94984534 -1.0189824 -0.93906413 -0.89148952 -198.18379 0 1624100 -198.18379 -198.18379 -0.0064434859 -0.0080870077 -0.0016206611 -0.0096227889 -198.18379 0 1624200 -198.18379 -198.18379 0.0032672621 0.0062803439 0.0054366321 -0.0019151898 -198.18379 0 1624300 -198.18379 -198.18379 0.0033459436 0.0015884239 0.0025876943 0.0058617125 -198.18379 0 1624400 -198.18379 -198.18379 -0.00085225763 -0.0035983894 -0.0017412198 0.0027828363 -198.18379 0 1624500 -198.18379 -198.18379 -9.8473847e-05 -6.0722011e-05 -0.0001318327 -0.00010286683 -198.18379 0 1624600 -198.18379 -198.18379 -4.4808802e-06 -4.695654e-06 -4.9653347e-06 -3.7816519e-06 -198.18379 0 1624654 -198.18379 -198.18379 6.1151787e-09 9.1876303e-08 -7.3721497e-08 1.9073026e-10 -198.18379 0 Loop time of 14.6368 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18348075 -198.183791143 -198.183791143 Force two-norm initial, final = 0.296956 4.0779e-10 Force max component initial, final = 0.198381 2.9475e-10 Final line search alpha, max atom move = 1 2.9475e-10 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 88.38 Neigh | 0.32206 | 0.32206 | 0.32206 | 0.0 | 2.20 Comm | 0.54594 | 0.54594 | 0.54594 | 0.0 | 3.73 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.01 Other | | 0.831 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1624654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624654 -198.18911 -198.18911 -11.164934 40.754535 -39.89191 -34.357428 -198.18911 0 1624700 -198.18917 -198.18917 -1.0876773 -0.28949527 -2.8268623 -0.14667441 -198.18917 0 1624800 -198.18918 -198.18918 0.31001314 0.078692846 0.32937833 0.52196824 -198.18918 0 1624900 -198.18919 -198.18919 0.027185746 0.055354461 0.076442339 -0.050239563 -198.18919 0 1625000 -198.18919 -198.18919 0.030322137 0.044498113 0.030534688 0.015933611 -198.18919 0 1625100 -198.18919 -198.18919 -0.0060608344 -0.00016116783 0.0026436879 -0.020665023 -198.18919 0 1625200 -198.18919 -198.18919 -0.0031666437 -0.0035375256 -0.0062500988 0.00028769337 -198.18919 0 1625300 -198.18919 -198.18919 3.0959295e-05 5.5285993e-05 -0.00073988241 0.00077747431 -198.18919 0 1625400 -198.18919 -198.18919 -1.6756966e-07 1.0868894e-05 2.0114421e-05 -3.1486024e-05 -198.18919 0 1625500 -198.18919 -198.18919 1.1051067e-09 7.4070269e-09 -1.1704188e-08 7.6124815e-09 -198.18919 0 1625600 -198.18919 -198.18919 4.1756657e-09 1.8422603e-09 1.1918488e-08 -1.2337509e-09 -198.18919 0 1625700 -198.18919 -198.18919 4.1693983e-09 3.3791951e-09 5.18685e-09 3.9421498e-09 -198.18919 0 1625741 -198.18919 -198.18919 -1.0588371e-09 -9.0951068e-10 -1.2553732e-09 -1.0116274e-09 -198.18919 0 Loop time of 18.1551 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189105103 -198.189187304 -198.189187304 Force two-norm initial, final = 0.213977 7.70769e-12 Force max component initial, final = 0.130784 4.02902e-12 Final line search alpha, max atom move = 1 4.02902e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.405 | 16.405 | 16.405 | 0.0 | 90.36 Neigh | 0.37723 | 0.37723 | 0.37723 | 0.0 | 2.08 Comm | 0.35242 | 0.35242 | 0.35242 | 0.0 | 1.94 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.018457 | 0.018457 | 0.018457 | 0.0 | 0.10 Other | | 1.002 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 1625741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625741 -198.17847 -198.17847 -7.4120404 14.648278 -38.214481 1.3300819 -198.17847 0 1625800 -198.17854 -198.17854 0.83952973 2.5977824 -0.50524397 0.42605075 -198.17854 0 1625900 -198.17855 -198.17855 0.60920924 1.0780079 0.40802907 0.34159075 -198.17855 0 1626000 -198.17855 -198.17855 0.20004087 0.38074908 -0.098963229 0.31833675 -198.17855 0 1626100 -198.17855 -198.17855 0.040803546 0.056989523 0.12968946 -0.064268343 -198.17855 0 1626200 -198.17855 -198.17855 -0.015107452 -0.023208577 -0.00061254441 -0.021501235 -198.17855 0 1626300 -198.17855 -198.17855 -0.001114433 -0.00059964815 -0.0034359934 0.0006923424 -198.17855 0 1626400 -198.17855 -198.17855 -9.019489e-06 -7.1300864e-05 -1.3631855e-05 5.7874252e-05 -198.17855 0 1626500 -198.17855 -198.17855 2.8452042e-06 -2.2839448e-06 7.1550153e-06 3.6645422e-06 -198.17855 0 1626600 -198.17855 -198.17855 1.9582094e-09 5.3592123e-10 1.0217772e-09 4.3169299e-09 -198.17855 0 1626700 -198.17855 -198.17855 -7.0272156e-10 -4.791427e-09 -1.5756052e-09 4.2588676e-09 -198.17855 0 1626728 -198.17855 -198.17855 -1.4666948e-09 -3.5918683e-09 1.1961625e-09 -2.0043785e-09 -198.17855 0 Loop time of 16.142 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178466847 -198.178547047 -198.178547047 Force two-norm initial, final = 0.132544 1.53854e-11 Force max component initial, final = 0.122625 1.15242e-11 Final line search alpha, max atom move = 1 1.15242e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.774 | 14.774 | 14.774 | 0.0 | 91.52 Neigh | 0.1939 | 0.1939 | 0.1939 | 0.0 | 1.20 Comm | 0.23403 | 0.23403 | 0.23403 | 0.0 | 1.45 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 0.9379 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 1626728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626728 -198.15089 -198.15089 11.949341 -1.0235732 -24.23321 61.104805 -198.15089 0 1626800 -198.15126 -198.15126 1.350606 4.595116 -0.39510402 -0.14819407 -198.15126 0 1626900 -198.15127 -198.15127 -0.059822489 -0.086816321 -0.020137791 -0.072513354 -198.15127 0 1627000 -198.15127 -198.15127 0.12447954 -0.12771724 0.10550969 0.39564617 -198.15127 0 1627100 -198.15127 -198.15127 0.0041158438 0.0086870517 0.0079187709 -0.0042582913 -198.15127 0 1627200 -198.15127 -198.15127 5.2908916e-08 -1.3923229e-05 4.0346323e-06 1.0047324e-05 -198.15127 0 1627278 -198.15127 -198.15127 -8.1321417e-09 8.0151085e-08 1.8230522e-07 -2.8685274e-07 -198.15127 0 Loop time of 9.20591 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 = -198.150892149 -198.151267034 -198.151267034 Force two-norm initial, final = 0.215323 2.05567e-09 Force max component initial, final = 0.196068 9.20334e-10 Final line search alpha, max atom move = 1 9.20334e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3307 | 8.3307 | 8.3307 | 0.0 | 90.49 Neigh | 0.22122 | 0.22122 | 0.22122 | 0.0 | 2.40 Comm | 0.14888 | 0.14888 | 0.14888 | 0.0 | 1.62 Output | 0.016477 | 0.016477 | 0.016477 | 0.0 | 0.18 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.4876 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 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 : 1627278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627278 -198.10796 -198.10796 24.827259 -13.898391 -14.891659 103.27183 -198.10796 0 1627300 -198.10877 -198.10877 2.8627919 2.0965063 4.8774336 1.6144358 -198.10877 0 1627400 -198.1089 -198.1089 -1.8162599 0.39297091 -2.0238394 -3.8179112 -198.1089 0 1627500 -198.10892 -198.10892 -0.34506589 -0.097197818 -0.30007421 -0.63792563 -198.10892 0 1627600 -198.10892 -198.10892 -0.037916206 0.082204843 0.024288515 -0.22024198 -198.10892 0 1627700 -198.10892 -198.10892 0.044763025 0.0086369918 -0.0092815764 0.13493366 -198.10892 0 1627800 -198.10892 -198.10892 0.024041341 0.091180044 0.047685116 -0.066741138 -198.10892 0 1627900 -198.10892 -198.10892 -0.036613587 -0.031148124 -0.035101579 -0.043591058 -198.10892 0 1628000 -198.10892 -198.10892 -0.016779786 -0.021763197 -0.024198318 -0.0043778443 -198.10892 0 1628100 -198.10892 -198.10892 1.2775599e-06 2.3869514e-06 4.569748e-08 1.4000307e-06 -198.10892 0 1628200 -198.10892 -198.10892 1.5329013e-07 9.9248216e-08 1.0192581e-07 2.5869636e-07 -198.10892 0 1628300 -198.10892 -198.10892 -1.0597961e-08 -4.8933458e-09 -1.2185577e-08 -1.4714962e-08 -198.10892 0 1628339 -198.10892 -198.10892 3.7370806e-09 3.1962314e-09 -2.3617479e-10 8.2511853e-09 -198.10892 0 Loop time of 17.9776 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107963017 -198.108924385 -198.108924385 Force two-norm initial, final = 0.344603 2.87037e-11 Force max component initial, final = 0.331395 2.64742e-11 Final line search alpha, max atom move = 1 2.64742e-11 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.155 | 16.155 | 16.155 | 0.0 | 89.86 Neigh | 0.76303 | 0.76303 | 0.76303 | 0.0 | 4.24 Comm | 0.33899 | 0.33899 | 0.33899 | 0.0 | 1.89 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.038798 | 0.038798 | 0.038798 | 0.0 | 0.22 Other | | 0.681 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628339 -198.05325 -198.05325 30.278276 -32.805856 -9.0149163 132.6556 -198.05325 0 1628400 -198.05488 -198.05488 -8.5856314 -3.7484321 -0.89443673 -21.114025 -198.05488 0 1628500 -198.05503 -198.05503 1.195477 1.857075 0.72158803 1.0077681 -198.05503 0 1628600 -198.05504 -198.05504 0.15185464 0.26483345 0.19909564 -0.008365162 -198.05504 0 1628700 -198.05504 -198.05504 0.0097676366 -0.0037892725 0.027406469 0.0056857135 -198.05504 0 1628800 -198.05504 -198.05504 0.00011792752 0.00099310424 0.00036016571 -0.00099948738 -198.05504 0 1628822 -198.05504 -198.05504 0.0011360477 0.01288552 -0.0037494991 -0.0057278783 -198.05504 0 Loop time of 8.7444 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053249215 -198.055036506 -198.055036506 Force two-norm initial, final = 0.44813 4.7052e-05 Force max component initial, final = 0.425753 4.13772e-05 Final line search alpha, max atom move = 1 4.13772e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4726 | 7.4726 | 7.4726 | 0.0 | 85.46 Neigh | 0.87928 | 0.87928 | 0.87928 | 0.0 | 10.06 Comm | 0.075722 | 0.075722 | 0.075722 | 0.0 | 0.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.3157 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628822 -197.99123 -197.99123 28.081661 -55.4057 -6.8700981 146.52078 -197.99123 0 1628900 -197.9931 -197.9931 4.7881976 3.5231565 5.3169208 5.5245156 -197.9931 0 1629000 -197.99314 -197.99314 -1.4376801 -1.8328948 -1.56771 -0.9124354 -197.99314 0 1629100 -197.99314 -197.99314 -0.42819729 0.038045867 0.019421143 -1.3420589 -197.99314 0 1629200 -197.99314 -197.99314 -0.072395952 -0.064188279 -0.080586763 -0.072412814 -197.99314 0 1629300 -197.99314 -197.99314 2.8527174e-05 -1.0537009e-05 4.499704e-05 5.1121491e-05 -197.99314 0 1629400 -197.99314 -197.99314 -1.5054134e-06 -3.0063372e-07 4.9341509e-07 -4.7090216e-06 -197.99314 0 1629461 -197.99314 -197.99314 5.2719179e-07 -1.3489472e-06 6.2476439e-07 2.3057582e-06 -197.99314 0 Loop time of 11.0928 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.991234024 -197.993139214 -197.993139214 Force two-norm initial, final = 0.513001 9.03657e-09 Force max component initial, final = 0.470397 7.40099e-09 Final line search alpha, max atom move = 1 7.40099e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6954 | 9.6954 | 9.6954 | 0.0 | 87.40 Neigh | 0.71083 | 0.71083 | 0.71083 | 0.0 | 6.41 Comm | 0.14218 | 0.14218 | 0.14218 | 0.0 | 1.28 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.01 Other | | 0.5429 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23420 ave 23420 max 23420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23420 Ave neighs/atom = 201.897 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 : 1629461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629461 -197.92487 -197.92487 33.460502 -58.16097 -0.50276932 159.04525 -197.92487 0 1629500 -197.92692 -197.92692 1.085696 -0.913139 4.8617085 -0.69148163 -197.92692 0 1629600 -197.92704 -197.92704 -1.2088218 -1.318667 -1.5174234 -0.79037509 -197.92704 0 1629700 -197.92704 -197.92704 0.47117794 0.42627835 0.75826914 0.22898633 -197.92704 0 1629800 -197.92704 -197.92704 0.037954392 0.15278051 -0.41329859 0.37438126 -197.92704 0 1629900 -197.92704 -197.92704 0.0033470153 0.0060904888 0.01290969 -0.0089591323 -197.92704 0 1630000 -197.92704 -197.92704 0.0022936749 0.0026274113 0.00096034635 0.003293267 -197.92704 0 1630100 -197.92704 -197.92704 0.00023623301 0.00047620515 4.7804238e-05 0.00018468965 -197.92704 0 1630200 -197.92704 -197.92704 6.7495446e-08 2.1849886e-05 -2.5432765e-06 -1.9104123e-05 -197.92704 0 1630300 -197.92704 -197.92704 -1.1981913e-06 -8.143214e-07 -1.514298e-06 -1.2659545e-06 -197.92704 0 1630343 -197.92704 -197.92704 2.2618252e-08 3.5587095e-08 3.7956651e-08 -5.6889907e-09 -197.92704 0 Loop time of 14.911 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.924873556 -197.927039381 -197.927039381 Force two-norm initial, final = 0.55402 1.99028e-10 Force max component initial, final = 0.510703 1.219e-10 Final line search alpha, max atom move = 1 1.219e-10 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.245 | 13.245 | 13.245 | 0.0 | 88.83 Neigh | 0.46515 | 0.46515 | 0.46515 | 0.0 | 3.12 Comm | 0.28299 | 0.28299 | 0.28299 | 0.0 | 1.90 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.01 Other | | 0.9157 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 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 : 1630343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630343 -197.85876 -197.85876 36.802804 -56.64839 0.30874641 166.74806 -197.85876 0 1630400 -197.86093 -197.86093 12.637153 6.5029363 4.52093 26.887594 -197.86093 0 1630500 -197.86102 -197.86102 -2.0925345 -2.8482841 -0.82131175 -2.6080076 -197.86102 0 1630600 -197.86102 -197.86102 0.19438938 0.23612695 0.15814658 0.18889461 -197.86102 0 1630700 -197.86102 -197.86102 -0.044476581 -0.25061608 -0.89848103 1.0156674 -197.86102 0 1630800 -197.86102 -197.86102 -0.010352676 -0.0012340932 -0.093103713 0.063279778 -197.86102 0 1630900 -197.86102 -197.86102 -0.013726406 -0.021244841 -0.00054666538 -0.019387712 -197.86102 0 1631000 -197.86102 -197.86102 0.00083601188 0.012469173 -0.0131444 0.0031832623 -197.86102 0 1631100 -197.86102 -197.86102 -1.680669e-05 -1.6606566e-05 -1.6729656e-05 -1.7083848e-05 -197.86102 0 1631200 -197.86102 -197.86102 5.5053458e-10 2.0291254e-08 5.2683628e-09 -2.3908013e-08 -197.86102 0 1631206 -197.86102 -197.86102 -6.4257077e-09 -5.3630327e-09 -6.0933318e-09 -7.8207586e-09 -197.86102 0 Loop time of 14.7723 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.858759681 -197.861020946 -197.861020946 Force two-norm initial, final = 0.57559 8.94423e-11 Force max component initial, final = 0.53556 2.5115e-11 Final line search alpha, max atom move = 1 2.5115e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.035 | 13.035 | 13.035 | 0.0 | 88.24 Neigh | 0.65246 | 0.65246 | 0.65246 | 0.0 | 4.42 Comm | 0.26776 | 0.26776 | 0.26776 | 0.0 | 1.81 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 0.8147 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631206 -197.79744 -197.79744 25.615964 -83.291888 1.3621248 158.77765 -197.79744 0 1631300 -197.79937 -197.79937 2.5775743 7.7477371 2.9023699 -2.9173841 -197.79937 0 1631400 -197.79943 -197.79943 2.4128869 1.4561262 1.5501964 4.2323381 -197.79943 0 1631500 -197.79944 -197.79944 -0.59954385 -0.39324897 -0.26558248 -1.1398001 -197.79944 0 1631600 -197.79944 -197.79944 -0.4275325 -0.99811792 -0.46759034 0.18311075 -197.79944 0 1631700 -197.79944 -197.79944 0.057890319 0.13405783 0.03371351 0.0058996134 -197.79944 0 1631800 -197.79944 -197.79944 -0.0082194694 -0.013200028 -0.011936205 0.00047782401 -197.79944 0 1631900 -197.79944 -197.79944 0.011381936 0.010475094 0.01102586 0.012644854 -197.79944 0 1632000 -197.79944 -197.79944 -0.00010065139 -6.5147788e-05 -8.0272019e-05 -0.00015653436 -197.79944 0 1632100 -197.79944 -197.79944 -1.3999499e-06 -1.3245586e-06 -1.0116168e-06 -1.8636744e-06 -197.79944 0 1632200 -197.79944 -197.79944 -2.5571131e-08 -1.2504307e-07 6.183346e-08 -1.3503781e-08 -197.79944 0 1632238 -197.79944 -197.79944 -2.2132434e-09 -2.3796087e-09 -2.5318975e-09 -1.7282239e-09 -197.79944 0 Loop time of 18.5186 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.797441788 -197.799439954 -197.799439954 Force two-norm initial, final = 0.584593 1.91065e-11 Force max component initial, final = 0.510111 8.13546e-12 Final line search alpha, max atom move = 1 8.13546e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 83.51 Neigh | 1.7056 | 1.7056 | 1.7056 | 0.0 | 9.21 Comm | 0.35565 | 0.35565 | 0.35565 | 0.0 | 1.92 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 0.9908 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 364 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632238 -197.74339 -197.74339 25.147912 -72.849018 2.5995665 145.69319 -197.74339 0 1632300 -197.74494 -197.74494 1.8044 -1.4924689 1.331551 5.5741179 -197.74494 0 1632400 -197.745 -197.745 -4.0469291 -3.9787106 -6.8640488 -1.2980278 -197.745 0 1632500 -197.74502 -197.74502 0.33115298 0.67312358 0.57210864 -0.25177329 -197.74502 0 1632600 -197.74502 -197.74502 -0.50828107 -0.64789087 -0.31972372 -0.55722863 -197.74502 0 1632700 -197.74502 -197.74502 0.027442533 0.10266518 -0.05536963 0.035032044 -197.74502 0 1632800 -197.74502 -197.74502 0.0080756338 0.040265778 -0.04591481 0.029875934 -197.74502 0 1632900 -197.74502 -197.74502 0.15980402 0.24127297 0.034990922 0.20314818 -197.74502 0 1633000 -197.74502 -197.74502 0.0038692017 0.02007958 -0.0050398273 -0.003432148 -197.74502 0 1633100 -197.74502 -197.74502 -0.00050697012 -0.00032626547 -0.0042856108 0.0030909659 -197.74502 0 1633200 -197.74502 -197.74502 -0.001889704 0.022001274 -0.016302724 -0.011367662 -197.74502 0 1633252 -197.74502 -197.74502 -0.00017474341 -0.0026122097 0.0018087109 0.00027926861 -197.74502 0 Loop time of 18.0727 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.743390106 -197.745024525 -197.745024525 Force two-norm initial, final = 0.531075 1.17567e-05 Force max component initial, final = 0.468181 8.39832e-06 Final line search alpha, max atom move = 1 8.39832e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.932 | 14.932 | 14.932 | 0.0 | 82.62 Neigh | 1.4391 | 1.4391 | 1.4391 | 0.0 | 7.96 Comm | 0.47783 | 0.47783 | 0.47783 | 0.0 | 2.64 Output | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.11 Modify | 0.022464 | 0.022464 | 0.022464 | 0.0 | 0.12 Other | | 1.181 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 315 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633252 -197.69787 -197.69787 21.271867 -57.960006 6.1266038 115.649 -197.69787 0 1633300 -197.6989 -197.6989 -1.7608632 -2.330707 -0.18060079 -2.7712817 -197.6989 0 1633400 -197.69894 -197.69894 -0.48432881 -1.600565 -1.469129 1.6167076 -197.69894 0 1633500 -197.69894 -197.69894 0.012761986 0.027817377 0.099670022 -0.089201441 -197.69894 0 1633600 -197.69894 -197.69894 -0.0024132684 0.010029077 -0.013575752 -0.0036931303 -197.69894 0 1633700 -197.69894 -197.69894 -0.0008070681 -0.00073219276 -0.0011523266 -0.00053668496 -197.69894 0 1633800 -197.69894 -197.69894 -6.780108e-07 -2.8469538e-05 3.6767196e-05 -1.0331691e-05 -197.69894 0 1633900 -197.69894 -197.69894 3.5181766e-06 3.2779838e-06 4.450627e-06 2.8259188e-06 -197.69894 0 1634000 -197.69894 -197.69894 2.893167e-08 -8.576236e-07 -1.0400093e-06 1.9844279e-06 -197.69894 0 1634058 -197.69894 -197.69894 -7.2733788e-09 -6.6617842e-08 -2.0137364e-09 4.6811442e-08 -197.69894 0 Loop time of 13.6146 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.69786867 -197.698943684 -197.698943684 Force two-norm initial, final = 0.423025 2.64474e-10 Force max component initial, final = 0.371719 2.14201e-10 Final line search alpha, max atom move = 1 2.14201e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 89.42 Neigh | 0.45339 | 0.45339 | 0.45339 | 0.0 | 3.33 Comm | 0.18428 | 0.18428 | 0.18428 | 0.0 | 1.35 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.16 Other | | 0.7799 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1634058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634058 -197.66212 -197.66212 16.648849 -45.796604 4.6453051 91.097846 -197.66212 0 1634100 -197.66274 -197.66274 -2.0614886 3.3302667 -1.7176613 -7.7970711 -197.66274 0 1634200 -197.66278 -197.66278 0.39308664 0.22582898 0.16598657 0.78744437 -197.66278 0 1634300 -197.66278 -197.66278 0.056744768 0.055338594 0.068464194 0.046431514 -197.66278 0 1634400 -197.66279 -197.66279 0.084869204 0.13838655 0.071012737 0.04520832 -197.66279 0 1634500 -197.66279 -197.66279 -0.0019860908 0.011221255 -0.0044385038 -0.012741024 -197.66279 0 1634600 -197.66279 -197.66279 -0.0018831264 0.0045204925 -0.016261209 0.0060913372 -197.66279 0 1634700 -197.66279 -197.66279 -0.0001352027 0.00018887077 -0.000805031 0.00021055213 -197.66279 0 1634800 -197.66279 -197.66279 -3.9087194e-05 -3.7936182e-05 -4.7431197e-05 -3.1894202e-05 -197.66279 0 1634900 -197.66279 -197.66279 -3.6539836e-05 -0.0001117326 1.8735128e-05 -1.6622039e-05 -197.66279 0 1635000 -197.66279 -197.66279 -5.9113493e-06 -3.6158559e-05 2.2762904e-05 -4.3383936e-06 -197.66279 0 1635100 -197.66279 -197.66279 -1.3404971e-06 -1.6454361e-06 -9.6528775e-07 -1.4107674e-06 -197.66279 0 1635181 -197.66279 -197.66279 -5.716793e-09 -1.8197393e-09 -9.4553202e-10 -1.4385108e-08 -197.66279 0 Loop time of 18.4753 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.662120518 -197.662785176 -197.662785176 Force two-norm initial, final = 0.333438 1.06721e-10 Force max component initial, final = 0.292855 4.62402e-11 Final line search alpha, max atom move = 1 4.62402e-11 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 91.70 Neigh | 0.29357 | 0.29357 | 0.29357 | 0.0 | 1.59 Comm | 0.42935 | 0.42935 | 0.42935 | 0.0 | 2.32 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.022632 | 0.022632 | 0.022632 | 0.0 | 0.12 Other | | 0.787 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1635181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635181 -197.63744 -197.63744 11.384417 -29.849453 0.64789895 63.354804 -197.63744 0 1635200 -197.63773 -197.63773 -1.4134311 -0.99677814 -2.1361411 -1.107374 -197.63773 0 1635300 -197.63776 -197.63776 0.1732071 0.11796996 0.39578608 0.0058652499 -197.63776 0 1635400 -197.63777 -197.63777 0.041727068 0.055129855 0.083833902 -0.013782553 -197.63777 0 1635500 -197.63777 -197.63777 0.026922345 0.052626342 -0.052600364 0.080741056 -197.63777 0 1635600 -197.63777 -197.63777 0.026130733 0.042507696 0.053647251 -0.017762748 -197.63777 0 1635700 -197.63777 -197.63777 0.013182945 -0.037453355 0.037723969 0.039278221 -197.63777 0 1635798 -197.63777 -197.63777 -0.0012297289 -0.0093121467 0.0049473938 0.00067556634 -197.63777 0 Loop time of 10.2505 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.637441615 -197.637765862 -197.637765862 Force two-norm initial, final = 0.228989 3.79448e-05 Force max component initial, final = 0.203695 2.99454e-05 Final line search alpha, max atom move = 1 2.99454e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3114 | 9.3114 | 9.3114 | 0.0 | 90.84 Neigh | 0.21413 | 0.21413 | 0.21413 | 0.0 | 2.09 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 1.88 Output | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.20 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.5105 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 Neighbor list builds = 54 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 : 1635798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635798 -197.62446 -197.62446 2.8050731 -26.274985 1.3555317 33.334672 -197.62446 0 1635800 -197.62447 -197.62447 5.0305325 7.9605784 2.7889966 4.3420225 -197.62447 0 1635900 -197.62455 -197.62455 -0.34502847 0.074085538 0.026389548 -1.1355605 -197.62455 0 1636000 -197.62455 -197.62455 -0.39383962 -0.60203653 -0.31011367 -0.26936866 -197.62455 0 1636100 -197.62455 -197.62455 -0.0042547636 0.008086062 -2.0553631e-05 -0.020829799 -197.62455 0 1636200 -197.62455 -197.62455 2.2201602e-05 -0.00072367021 -0.00068306243 0.0014733374 -197.62455 0 1636300 -197.62455 -197.62455 2.7599378e-06 1.3373662e-05 -8.8948187e-06 3.8009698e-06 -197.62455 0 1636382 -197.62455 -197.62455 -6.5028767e-07 -6.7575159e-06 5.1848391e-06 -3.7818624e-07 -197.62455 0 Loop time of 9.57425 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.624458741 -197.624553977 -197.624553977 Force two-norm initial, final = 0.138363 2.76749e-08 Force max component initial, final = 0.107186 2.17309e-08 Final line search alpha, max atom move = 1 2.17309e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.86 | 8.86 | 8.86 | 0.0 | 92.54 Neigh | 0.11269 | 0.11269 | 0.11269 | 0.0 | 1.18 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 1.34 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.4723 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23176 ave 23176 max 23176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23176 Ave neighs/atom = 199.793 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 : 1636382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636382 -197.62351 -197.62351 18.190898 13.31724 7.1600066 34.095448 -197.62351 0 1636400 -197.62354 -197.62354 -0.5730576 -0.71921811 -0.40754506 -0.59240963 -197.62354 0 1636500 -197.62355 -197.62355 0.5633143 0.74822547 0.45910791 0.48260951 -197.62355 0 1636600 -197.62355 -197.62355 0.064692069 -0.25749595 0.080641072 0.37093109 -197.62355 0 1636700 -197.62355 -197.62355 -0.081333726 -0.41789453 -0.18306024 0.3569536 -197.62355 0 1636800 -197.62355 -197.62355 -0.055103744 -0.10597657 -0.16561112 0.10627646 -197.62355 0 1636900 -197.62355 -197.62355 -0.03891658 -0.057546186 -0.041415437 -0.017788117 -197.62355 0 1637000 -197.62355 -197.62355 -0.047353574 -0.09926617 0.079450355 -0.12224491 -197.62355 0 1637100 -197.62355 -197.62355 0.0045144469 0.010879125 0.0073875667 -0.0047233513 -197.62355 0 1637200 -197.62355 -197.62355 -5.5239122e-06 0.00017107907 -0.0002413361 5.3685292e-05 -197.62355 0 1637215 -197.62355 -197.62355 -9.1593515e-05 -0.00011568246 -6.2846703e-05 -9.6251385e-05 -197.62355 0 Loop time of 13.6613 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623506737 -197.623553614 -197.623553614 Force two-norm initial, final = 0.120236 6.51865e-07 Force max component initial, final = 0.109635 3.72011e-07 Final line search alpha, max atom move = 1 3.72011e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 91.49 Neigh | 0.24375 | 0.24375 | 0.24375 | 0.0 | 1.78 Comm | 0.19813 | 0.19813 | 0.19813 | 0.0 | 1.45 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.01 Other | | 0.7191 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 1637215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637215 -197.63467 -197.63467 0.4384647 9.2973176 4.5166466 -12.49857 -197.63467 0 1637300 -197.63472 -197.63472 0.39207507 -0.90923324 0.49172044 1.593738 -197.63472 0 1637400 -197.63472 -197.63472 0.76027753 1.0495366 0.43963737 0.79165859 -197.63472 0 1637500 -197.63472 -197.63472 -0.11989501 -0.15022739 -0.30110311 0.091645466 -197.63472 0 1637600 -197.63472 -197.63472 -0.02640442 -0.041302755 -0.0036806456 -0.034229859 -197.63472 0 1637700 -197.63473 -197.63473 -0.0068240619 0.032920611 0.045964783 -0.09935758 -197.63473 0 1637800 -197.63473 -197.63473 0.012248807 0.14044472 0.010787899 -0.1144862 -197.63473 0 1637900 -197.63473 -197.63473 -0.011005237 -0.023974 -0.023656315 0.014614603 -197.63473 0 1638000 -197.63473 -197.63473 8.114147e-05 0.0012504118 0.00089668134 -0.0019036687 -197.63473 0 1638100 -197.63473 -197.63473 1.369702e-05 5.0471565e-05 2.1116143e-05 -3.0496648e-05 -197.63473 0 1638179 -197.63473 -197.63473 -1.5718149e-07 1.1790103e-06 1.6165964e-06 -3.2671511e-06 -197.63473 0 Loop time of 15.7419 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.634672676 -197.634725149 -197.634725149 Force two-norm initial, final = 0.0548229 1.23716e-08 Force max component initial, final = 0.0401943 1.05071e-08 Final line search alpha, max atom move = 1 1.05071e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 92.89 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.87 Comm | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.93 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.01 Other | | 0.8324 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 1638179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638179 -197.65757 -197.65757 -2.0330933 34.434383 -1.5813989 -38.952264 -197.65757 0 1638200 -197.65776 -197.65776 -0.74266606 -3.8321214 -3.8677473 5.4718705 -197.65776 0 1638300 -197.65777 -197.65777 0.0068508779 0.083026664 0.05597312 -0.11844715 -197.65777 0 1638400 -197.65778 -197.65778 -0.00038111407 0.02798021 0.036266854 -0.065390406 -197.65778 0 1638500 -197.65778 -197.65778 0.0083664775 0.026474601 -0.024473315 0.023098147 -197.65778 0 1638600 -197.65778 -197.65778 0.020376477 -0.093194112 0.39818662 -0.24386307 -197.65778 0 1638700 -197.65778 -197.65778 -0.0014430862 -0.0021759086 -0.0017247488 -0.00042860115 -197.65778 0 1638800 -197.65778 -197.65778 -0.00014477464 0.00011184463 -0.00061787013 7.1701574e-05 -197.65778 0 1638855 -197.65778 -197.65778 -0.00012124689 -0.00027091992 -0.00017848766 8.5666909e-05 -197.65778 0 Loop time of 11.2427 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.657571545 -197.657775532 -197.657775532 Force two-norm initial, final = 0.170474 1.08768e-06 Force max component initial, final = 0.125266 8.71128e-07 Final line search alpha, max atom move = 1 8.71128e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 90.27 Neigh | 0.28758 | 0.28758 | 0.28758 | 0.0 | 2.56 Comm | 0.1795 | 0.1795 | 0.1795 | 0.0 | 1.60 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Other | | 0.6253 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23144 ave 23144 max 23144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23144 Ave neighs/atom = 199.517 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 : 1638855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638855 -197.69062 -197.69062 -15.372201 36.407911 -2.0327694 -80.491744 -197.69062 0 1638900 -197.69111 -197.69111 1.8733656 3.3546947 2.6294198 -0.36401766 -197.69111 0 1639000 -197.69114 -197.69114 -0.79252924 -1.6388977 -0.52525549 -0.21343457 -197.69114 0 1639100 -197.69114 -197.69114 -0.077684531 -0.010414022 0.20668757 -0.42932714 -197.69114 0 1639200 -197.69114 -197.69114 -0.17219624 -0.064271591 -0.12251065 -0.32980649 -197.69114 0 1639300 -197.69114 -197.69114 0.0030560349 0.012323832 0.0083558142 -0.011511542 -197.69114 0 1639400 -197.69114 -197.69114 0.00052932566 0.0021232604 0.0029797255 -0.003515009 -197.69114 0 1639500 -197.69114 -197.69114 1.9758774e-06 3.4567269e-06 2.131226e-06 3.396795e-07 -197.69114 0 1639600 -197.69114 -197.69114 -3.4849198e-09 -5.4080448e-09 -9.3361666e-09 4.2894519e-09 -197.69114 0 1639620 -197.69114 -197.69114 9.4953086e-10 2.8858907e-08 -2.8165771e-08 2.1554562e-09 -197.69114 0 Loop time of 13.0721 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.690617333 -197.691143813 -197.691143813 Force two-norm initial, final = 0.288782 7.09803e-10 Force max component initial, final = 0.258845 1.45196e-10 Final line search alpha, max atom move = 0.5 7.25982e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 86.82 Neigh | 0.56149 | 0.56149 | 0.56149 | 0.0 | 4.30 Comm | 0.45762 | 0.45762 | 0.45762 | 0.0 | 3.50 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.01 Other | | 0.7019 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23148 ave 23148 max 23148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23148 Ave neighs/atom = 199.552 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 : 1639620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639620 -197.73283 -197.73283 -19.031638 48.080423 -1.9413251 -103.23401 -197.73283 0 1639700 -197.73367 -197.73367 -0.64590908 1.0614506 0.12038702 -3.1195649 -197.73367 0 1639800 -197.73372 -197.73372 -0.20541293 -0.48957509 0.34807217 -0.47473586 -197.73372 0 1639900 -197.73372 -197.73372 -0.074483692 -0.39400686 0.1317014 0.038854377 -197.73372 0 1640000 -197.73372 -197.73372 0.0047610962 0.006152186 0.0072800155 0.00085108716 -197.73372 0 1640100 -197.73372 -197.73372 0.0011169849 0.0066375462 0.0044864965 -0.0077730879 -197.73372 0 1640200 -197.73372 -197.73372 -4.4550108e-05 -6.6834402e-05 -3.2983593e-05 -3.3832329e-05 -197.73372 0 1640300 -197.73372 -197.73372 -2.9847892e-07 -4.0065646e-07 -1.0273201e-06 5.3253982e-07 -197.73372 0 1640400 -197.73372 -197.73372 -1.6302159e-07 -1.9100406e-07 -1.630101e-07 -1.350506e-07 -197.73372 0 1640403 -197.73372 -197.73372 1.193925e-09 7.7222987e-09 -2.1888392e-08 1.7747869e-08 -197.73372 0 Loop time of 13.6673 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.732833768 -197.733722595 -197.733722595 Force two-norm initial, final = 0.372239 1.08957e-10 Force max component initial, final = 0.331939 7.03735e-11 Final line search alpha, max atom move = 1 7.03735e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.452 | 11.452 | 11.452 | 0.0 | 83.79 Neigh | 0.9803 | 0.9803 | 0.9803 | 0.0 | 7.17 Comm | 0.45988 | 0.45988 | 0.45988 | 0.0 | 3.36 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.16 Other | | 0.7526 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 216 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640403 -197.78289 -197.78289 -22.021237 57.366321 -1.3657144 -122.06432 -197.78289 0 1640500 -197.78418 -197.78418 0.52310449 -0.13079319 -8.5507805 10.250887 -197.78418 0 1640600 -197.78422 -197.78422 -0.67312988 -0.24889292 -0.23472064 -1.5357761 -197.78422 0 1640700 -197.78422 -197.78422 0.07091391 -0.47238589 -0.29561215 0.98073977 -197.78422 0 1640800 -197.78422 -197.78422 -0.12069861 -0.35003669 0.44215776 -0.45421691 -197.78422 0 1640900 -197.78422 -197.78422 -0.0028703354 -0.014445454 0.02033486 -0.014500412 -197.78422 0 1641000 -197.78422 -197.78422 -6.5971468e-06 -1.0070845e-05 1.2651672e-05 -2.2372267e-05 -197.78422 0 1641100 -197.78422 -197.78422 -6.4991388e-06 -1.2670968e-05 -2.7910958e-06 -4.0353524e-06 -197.78422 0 1641200 -197.78422 -197.78422 5.3224973e-09 4.1826997e-08 -2.9478488e-08 3.6189837e-09 -197.78422 0 1641300 -197.78422 -197.78422 6.4153793e-11 2.099699e-10 -3.5524265e-10 3.3773413e-10 -197.78422 0 1641400 -197.78422 -197.78422 1.1140659e-09 8.3441239e-10 7.2395867e-10 1.7838265e-09 -197.78422 0 1641411 -197.78422 -197.78422 9.1474209e-11 4.4530235e-10 4.811666e-10 -6.5204632e-10 -197.78422 0 Loop time of 17.3199 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.782890863 -197.784221691 -197.784221691 Force two-norm initial, final = 0.440861 3.03857e-12 Force max component initial, final = 0.392426 2.09651e-12 Final line search alpha, max atom move = 1 2.09651e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 87.52 Neigh | 0.9381 | 0.9381 | 0.9381 | 0.0 | 5.42 Comm | 0.37585 | 0.37585 | 0.37585 | 0.0 | 2.17 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.01 Other | | 0.845 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 187 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641411 -197.84018 -197.84018 -40.07245 54.204743 -8.6497943 -165.7723 -197.84018 0 1641500 -197.84212 -197.84212 2.4878329 -5.8645358 19.407533 -6.0794984 -197.84212 0 1641600 -197.84226 -197.84226 3.2128432 -4.1504652 2.9827593 10.806235 -197.84226 0 1641700 -197.84229 -197.84229 -2.7409156 -2.05502 -0.61982264 -5.5479042 -197.84229 0 1641800 -197.8423 -197.8423 1.5845154 1.2209951 0.90626005 2.626291 -197.8423 0 1641900 -197.8423 -197.8423 0.093009388 0.051463602 0.1761561 0.051408459 -197.8423 0 1642000 -197.8423 -197.8423 0.013348494 0.045403915 0.0034185718 -0.0087770053 -197.8423 0 1642100 -197.8423 -197.8423 0.0060133158 0.0047730934 0.0077280308 0.0055388232 -197.8423 0 1642200 -197.8423 -197.8423 0.00053354206 0.0037962747 -0.0020696742 -0.0001259743 -197.8423 0 1642233 -197.8423 -197.8423 5.6710954e-07 2.5120032e-06 1.3425921e-06 -2.1532667e-06 -197.8423 0 Loop time of 15.2847 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.840181214 -197.842304588 -197.842304588 Force two-norm initial, final = 0.568896 7.27271e-08 Force max component initial, final = 0.53282 1.55355e-08 Final line search alpha, max atom move = 0.5 7.76776e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.469 | 12.469 | 12.469 | 0.0 | 81.58 Neigh | 1.7218 | 1.7218 | 1.7218 | 0.0 | 11.26 Comm | 0.39558 | 0.39558 | 0.39558 | 0.0 | 2.59 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.01 Other | | 0.6959 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 Neighbor list builds = 371 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642233 -197.90363 -197.90363 -33.48856 62.764616 -2.1148037 -161.11549 -197.90363 0 1642300 -197.90559 -197.90559 -4.3466436 5.5196715 -14.428701 -4.1309016 -197.90559 0 1642400 -197.90583 -197.90583 -2.2295777 -5.268448 0.719075 -2.1393601 -197.90583 0 1642500 -197.90586 -197.90586 1.7973852 2.0122032 2.1871819 1.1927706 -197.90586 0 1642600 -197.90586 -197.90586 0.070093787 -0.087043564 0.36885761 -0.071532684 -197.90586 0 1642700 -197.90586 -197.90586 -0.1302921 -0.11819816 -0.08563051 -0.18704762 -197.90586 0 1642800 -197.90586 -197.90586 -0.0052536241 -0.0046623117 -0.0040796225 -0.0070189382 -197.90586 0 1642900 -197.90586 -197.90586 -0.00047572474 -0.0017283086 -0.0022315184 0.0025326528 -197.90586 0 1642997 -197.90586 -197.90586 1.2437867e-07 1.5892366e-07 1.2122771e-07 9.2984644e-08 -197.90586 0 Loop time of 13.4476 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.903627928 -197.905861741 -197.905861741 Force two-norm initial, final = 0.564136 9.4138e-09 Force max component initial, final = 0.517672 1.92959e-09 Final line search alpha, max atom move = 0.5 9.64795e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 85.07 Neigh | 1.0054 | 1.0054 | 1.0054 | 0.0 | 7.48 Comm | 0.29083 | 0.29083 | 0.29083 | 0.0 | 2.16 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.7102 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23213 ave 23213 max 23213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23213 Ave neighs/atom = 200.112 Neighbor list builds = 198 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642997 -197.96919 -197.96919 -34.290502 51.688899 -1.8965732 -152.66383 -197.96919 0 1643000 -197.9695 -197.9695 -0.19372833 -98.438436 87.468738 10.388513 -197.9695 0 1643100 -197.97125 -197.97125 -1.8811844 -2.9197996 -2.6010608 -0.12269282 -197.97125 0 1643200 -197.97128 -197.97128 0.16191735 -0.052723286 -0.15760391 0.69607925 -197.97128 0 1643300 -197.97129 -197.97129 -0.025260798 -0.2176823 -0.040941278 0.18284119 -197.97129 0 1643400 -197.97129 -197.97129 -0.0072213905 -0.014383489 -0.0043203805 -0.0029603015 -197.97129 0 1643500 -197.97129 -197.97129 0.0002513558 0.0021057261 0.0026121518 -0.0039638105 -197.97129 0 1643600 -197.97129 -197.97129 0.00023866182 0.00029546309 0.00024965566 0.0001708667 -197.97129 0 1643699 -197.97129 -197.97129 4.9589063e-06 4.1668514e-06 1.3918783e-05 -3.2089158e-06 -197.97129 0 Loop time of 12.7053 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 = -197.969187987 -197.971286891 -197.971286891 Force two-norm initial, final = 0.52742 4.87369e-08 Force max component initial, final = 0.490366 4.47004e-08 Final line search alpha, max atom move = 1 4.47004e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 82.72 Neigh | 1.0952 | 1.0952 | 1.0952 | 0.0 | 8.62 Comm | 0.32499 | 0.32499 | 0.32499 | 0.0 | 2.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.01 Other | | 0.7737 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23232 ave 23232 max 23232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23232 Ave neighs/atom = 200.276 Neighbor list builds = 256 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643699 -198.03228 -198.03228 -35.991875 53.212878 4.1131552 -165.30166 -198.03228 0 1643700 -198.03245 -198.03245 21.997472 34.05431 17.615972 14.322133 -198.03245 0 1643800 -198.0344 -198.0344 -1.189513 -3.2480336 -3.5801386 3.2596332 -198.0344 0 1643900 -198.03444 -198.03444 -0.51962145 -1.0675305 0.90427174 -1.3956056 -198.03444 0 1644000 -198.03445 -198.03445 0.052213933 0.49899642 0.37132136 -0.71367598 -198.03445 0 1644100 -198.03445 -198.03445 -0.13091681 -0.087916585 -0.18340429 -0.12142955 -198.03445 0 1644200 -198.03445 -198.03445 0.019577826 0.058050858 0.017159981 -0.016477363 -198.03445 0 1644300 -198.03445 -198.03445 0.027187551 0.02487293 0.030035208 0.026654515 -198.03445 0 1644400 -198.03445 -198.03445 0.00041368375 0.0024000652 0.00026327259 -0.0014222865 -198.03445 0 1644471 -198.03445 -198.03445 4.8157987e-05 8.0663155e-05 -2.6673817e-05 9.0484624e-05 -198.03445 0 Loop time of 13.2596 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.032284196 -198.034451696 -198.034451696 Force two-norm initial, final = 0.566246 9.31238e-07 Force max component initial, final = 0.530829 2.90633e-07 Final line search alpha, max atom move = 0.5 1.45317e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.753 | 11.753 | 11.753 | 0.0 | 88.64 Neigh | 0.73487 | 0.73487 | 0.73487 | 0.0 | 5.54 Comm | 0.21959 | 0.21959 | 0.21959 | 0.0 | 1.66 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.16 Other | | 0.5303 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644471 -198.08938 -198.08938 -23.984913 46.170446 10.515671 -128.64086 -198.08938 0 1644500 -198.09085 -198.09085 2.0126924 -13.459352 17.102974 2.3944559 -198.09085 0 1644600 -198.09108 -198.09108 3.5910927 1.6378633 2.4715636 6.6638513 -198.09108 0 1644700 -198.09112 -198.09112 1.4817155 4.2454484 0.69232405 -0.49262595 -198.09112 0 1644800 -198.09112 -198.09112 -0.14676785 -0.10260601 -0.096937674 -0.24075987 -198.09112 0 1644900 -198.09112 -198.09112 -0.13694354 -0.18460016 -0.073478539 -0.15275191 -198.09112 0 1645000 -198.09112 -198.09112 -0.11776257 -0.11146273 -0.17443689 -0.067388082 -198.09112 0 1645100 -198.09112 -198.09112 -0.096131648 0.010778459 -0.11213238 -0.18704102 -198.09112 0 1645200 -198.09112 -198.09112 -0.19242816 -0.26694617 -0.11082105 -0.19951726 -198.09112 0 1645300 -198.09112 -198.09112 -0.00077650923 0.0005222753 0.001750248 -0.004602051 -198.09112 0 1645400 -198.09112 -198.09112 1.8149909e-05 -0.0002810279 -7.2455856e-06 0.00034272321 -198.09112 0 1645500 -198.09112 -198.09112 3.7846034e-07 6.9431402e-05 1.0009514e-05 -7.8305534e-05 -198.09112 0 1645600 -198.09112 -198.09112 -2.4100072e-09 1.3798422e-07 -3.6470146e-08 -1.0874409e-07 -198.09112 0 1645617 -198.09112 -198.09112 -1.7163022e-08 -2.9851954e-09 -3.6444104e-08 -1.2059765e-08 -198.09112 0 Loop time of 19.8657 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.089375821 -198.091124992 -198.091124992 Force two-norm initial, final = 0.44845 1.2437e-10 Force max component initial, final = 0.412997 1.16979e-10 Final line search alpha, max atom move = 1 1.16979e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.293 | 17.293 | 17.293 | 0.0 | 87.05 Neigh | 1.0641 | 1.0641 | 1.0641 | 0.0 | 5.36 Comm | 0.41835 | 0.41835 | 0.41835 | 0.0 | 2.11 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.10 Modify | 0.0023043 | 0.0023043 | 0.0023043 | 0.0 | 0.01 Other | | 1.067 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 229 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645617 -198.13652 -198.13652 -13.743229 37.995242 19.951685 -99.176615 -198.13652 0 1645700 -198.1375 -198.1375 8.07549 8.2122426 -0.016668449 16.030896 -198.1375 0 1645800 -198.13753 -198.13753 -0.031763099 -0.054555259 -0.14948491 0.10875087 -198.13753 0 1645900 -198.13753 -198.13753 -0.23562283 -0.85249626 -0.35263018 0.49825795 -198.13753 0 1646000 -198.13753 -198.13753 0.0027521436 0.0084221679 0.016528503 -0.01669424 -198.13753 0 1646100 -198.13753 -198.13753 -0.00020873806 -0.00017717211 -0.00025782831 -0.00019121376 -198.13753 0 1646200 -198.13753 -198.13753 2.4294219e-08 -1.3283079e-06 1.0129698e-06 3.8822082e-07 -198.13753 0 1646214 -198.13753 -198.13753 -3.7148094e-07 -2.049527e-07 -5.1850376e-07 -3.9098638e-07 -198.13753 0 Loop time of 10.2595 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136522664 -198.137527971 -198.137527971 Force two-norm initial, final = 0.353817 2.98734e-09 Force max component initial, final = 0.318332 1.66407e-09 Final line search alpha, max atom move = 1 1.66407e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0338 | 9.0338 | 9.0338 | 0.0 | 88.05 Neigh | 0.49274 | 0.49274 | 0.49274 | 0.0 | 4.80 Comm | 0.27633 | 0.27633 | 0.27633 | 0.0 | 2.69 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.4553 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23268 ave 23268 max 23268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23268 Ave neighs/atom = 200.586 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 : 1646214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646214 -198.16939 -198.16939 -7.7735811 18.181595 25.903364 -67.405702 -198.16939 0 1646300 -198.16985 -198.16985 1.4038639 1.2097932 1.5254443 1.4763542 -198.16985 0 1646400 -198.16987 -198.16987 -2.9442417 -2.6957122 -2.9700533 -3.1669595 -198.16987 0 1646500 -198.16987 -198.16987 0.41729701 0.50887688 0.42655756 0.3164566 -198.16987 0 1646600 -198.16987 -198.16987 0.046385065 -0.014456208 -0.0014943896 0.15510579 -198.16987 0 1646700 -198.16987 -198.16987 -0.0031780677 -0.029553239 0.033840502 -0.013821466 -198.16987 0 1646800 -198.16987 -198.16987 0.0052172728 -0.0031439814 0.0034718992 0.0153239 -198.16987 0 1646835 -198.16987 -198.16987 0.00018318904 -0.00051589017 -0.00080086546 0.0018663228 -198.16987 0 Loop time of 10.8218 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169390671 -198.169868212 -198.169868212 Force two-norm initial, final = 0.243906 1.07556e-05 Force max component initial, final = 0.216334 5.99077e-06 Final line search alpha, max atom move = 1 5.99077e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5201 | 9.5201 | 9.5201 | 0.0 | 87.97 Neigh | 0.55805 | 0.55805 | 0.55805 | 0.0 | 5.16 Comm | 0.29553 | 0.29553 | 0.29553 | 0.0 | 2.73 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 Other | | 0.4466 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646835 -198.18575 -198.18575 -6.8102072 -11.218986 27.946024 -37.157659 -198.18575 0 1646900 -198.18589 -198.18589 0.80285136 1.0682261 -0.25635268 1.5966807 -198.18589 0 1647000 -198.18589 -198.18589 0.37053505 0.41111065 0.37270477 0.32778973 -198.18589 0 1647100 -198.18589 -198.18589 -0.24128896 -0.43904981 -0.41323047 0.12841341 -198.18589 0 1647200 -198.18589 -198.18589 0.00083666449 -0.00059893986 0.00067301877 0.0024359146 -198.18589 0 1647300 -198.18589 -198.18589 0.00050426396 -0.0013322685 -0.0010621573 0.0039072177 -198.18589 0 1647400 -198.18589 -198.18589 1.1734841e-07 2.8945959e-07 5.5651334e-08 6.9343094e-09 -198.18589 0 1647500 -198.18589 -198.18589 1.1582267e-08 1.2033975e-07 -8.6797788e-08 1.2048394e-09 -198.18589 0 1647600 -198.18589 -198.18589 -3.7725159e-09 -6.8438413e-09 5.8802939e-10 -5.0617357e-09 -198.18589 0 1647611 -198.18589 -198.18589 2.4530444e-09 -4.6752864e-09 5.5865197e-09 6.4478998e-09 -198.18589 0 Loop time of 12.6514 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185746371 -198.185892984 -198.185892984 Force two-norm initial, final = 0.155659 3.4324e-11 Force max component initial, final = 0.119249 2.06944e-11 Final line search alpha, max atom move = 1 2.06944e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.412 | 11.412 | 11.412 | 0.0 | 90.20 Neigh | 0.18419 | 0.18419 | 0.18419 | 0.0 | 1.46 Comm | 0.30484 | 0.30484 | 0.30484 | 0.0 | 2.41 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.749 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1647611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647611 -198.18552 -198.18552 -8.9438831 -39.50477 24.164821 -11.4917 -198.18552 0 1647700 -198.18554 -198.18554 0.024838534 -0.08114764 0.17931457 -0.023651332 -198.18554 0 1647800 -198.18554 -198.18554 0.072675349 0.098808367 0.014990954 0.10422673 -198.18554 0 1647900 -198.18554 -198.18554 0.0083540597 0.056719275 -0.01680137 -0.014855726 -198.18554 0 1648000 -198.18554 -198.18554 -0.0029220828 -0.0032106981 -0.0021515539 -0.0034039964 -198.18554 0 1648100 -198.18554 -198.18554 0.0015578052 0.0013060355 0.002691429 0.00067595109 -198.18554 0 1648200 -198.18554 -198.18554 6.1782565e-05 -0.00029510474 -0.00011520807 0.0005956605 -198.18554 0 1648300 -198.18554 -198.18554 -5.5850685e-05 -3.6802377e-05 -6.6363753e-05 -6.4385926e-05 -198.18554 0 1648400 -198.18554 -198.18554 1.1038783e-07 1.2112421e-07 1.1063587e-07 9.9403422e-08 -198.18554 0 1648500 -198.18554 -198.18554 -2.9993555e-09 -3.2025061e-09 -3.6471507e-09 -2.1484097e-09 -198.18554 0 1648600 -198.18554 -198.18554 -4.9167543e-10 -4.5085401e-10 4.7978412e-11 -1.0721507e-09 -198.18554 0 1648615 -198.18554 -198.18554 -4.2555882e-11 -4.603413e-10 -3.911339e-10 7.2380756e-10 -198.18554 0 Loop time of 16.3306 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185516187 -198.185538767 -198.185538767 Force two-norm initial, final = 0.153216 4.64111e-12 Force max component initial, final = 0.126776 2.32272e-12 Final line search alpha, max atom move = 1 2.32272e-12 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.107 | 15.107 | 15.107 | 0.0 | 92.51 Neigh | 0.040076 | 0.040076 | 0.040076 | 0.0 | 0.25 Comm | 0.32216 | 0.32216 | 0.32216 | 0.0 | 1.97 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0020101 | 0.0020101 | 0.0020101 | 0.0 | 0.01 Other | | 0.8585 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 1648615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648615 -198.17032 -198.17032 -8.7982339 -62.757269 14.805039 21.557528 -198.17032 0 1648700 -198.17045 -198.17045 -0.054022097 -0.0054394122 0.28995433 -0.44658121 -198.17045 0 1648800 -198.17045 -198.17045 0.11206394 0.28550952 0.37880152 -0.32811922 -198.17045 0 1648900 -198.17045 -198.17045 0.017571938 0.34519752 0.27655686 -0.56903856 -198.17045 0 1649000 -198.17045 -198.17045 -0.086541135 0.036967123 -0.25224198 -0.04434855 -198.17045 0 1649100 -198.17045 -198.17045 -0.036237634 0.022025401 -0.047237019 -0.083501285 -198.17045 0 1649200 -198.17045 -198.17045 -0.002434158 -0.068807947 0.01850083 0.043004643 -198.17045 0 1649300 -198.17045 -198.17045 0.020949338 0.039658609 0.015493967 0.0076954374 -198.17045 0 1649400 -198.17045 -198.17045 -0.011826779 -0.019391675 0.010188151 -0.026276812 -198.17045 0 1649500 -198.17045 -198.17045 -5.9181787e-05 -7.6673559e-05 3.7538931e-05 -0.00013841073 -198.17045 0 1649600 -198.17045 -198.17045 -4.3411262e-06 -2.7345426e-05 3.4784758e-05 -2.046271e-05 -198.17045 0 1649672 -198.17045 -198.17045 5.4565956e-08 -9.8124617e-08 2.4573011e-07 1.609238e-08 -198.17045 0 Loop time of 17.4552 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.170315393 -198.170448018 -198.170448018 Force two-norm initial, final = 0.219441 5.3532e-09 Force max component initial, final = 0.201385 1.13775e-09 Final line search alpha, max atom move = 0.5 5.68873e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 91.11 Neigh | 0.23527 | 0.23527 | 0.23527 | 0.0 | 1.35 Comm | 0.32381 | 0.32381 | 0.32381 | 0.0 | 1.86 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 0.9896 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 1649672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649672 -198.14235 -198.14235 11.950419 -65.727053 37.610859 63.967449 -198.14235 0 1649700 -198.14275 -198.14275 -1.4801844 -2.8808773 0.4404995 -2.0001754 -198.14275 0 1649800 -198.14278 -198.14278 -0.21454927 0.38962675 -0.56356003 -0.46971452 -198.14278 0 1649900 -198.14278 -198.14278 -0.018670392 -0.070378459 -0.028592216 0.042959499 -198.14278 0 1650000 -198.14278 -198.14278 -0.026838843 -0.041035933 0.031368417 -0.070849011 -198.14278 0 1650100 -198.14278 -198.14278 -0.0080978228 -0.025432597 -0.009882042 0.011021171 -198.14278 0 1650200 -198.14278 -198.14278 -8.85095e-05 -0.00040857002 -0.00052844702 0.00067148854 -198.14278 0 1650296 -198.14278 -198.14278 -1.2200717e-05 2.4183627e-05 -0.00018717908 0.00012639331 -198.14278 0 Loop time of 10.485 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142348797 -198.142784468 -198.142784468 Force two-norm initial, final = 0.321137 7.33917e-07 Force max component initial, final = 0.210904 6.0055e-07 Final line search alpha, max atom move = 1 6.0055e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4954 | 9.4954 | 9.4954 | 0.0 | 90.56 Neigh | 0.27436 | 0.27436 | 0.27436 | 0.0 | 2.62 Comm | 0.18483 | 0.18483 | 0.18483 | 0.0 | 1.76 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.529 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650296 -198.10538 -198.10538 10.202758 -86.056594 38.065617 78.599252 -198.10538 0 1650300 -198.1058 -198.1058 -16.971076 -72.54967 -23.007057 44.643498 -198.1058 0 1650400 -198.10605 -198.10605 0.45398156 0.44098858 0.070110577 0.85084552 -198.10605 0 1650500 -198.10605 -198.10605 -0.12472498 -0.18068458 -0.093613208 -0.09987714 -198.10605 0 1650600 -198.10605 -198.10605 0.021222434 0.02168848 -0.072271567 0.11425039 -198.10605 0 1650700 -198.10605 -198.10605 0.0044061863 0.0074557777 0.010561139 -0.0047983574 -198.10605 0 1650800 -198.10605 -198.10605 0.00013019062 -0.00017319718 0.00029514871 0.00026862035 -198.10605 0 1650900 -198.10605 -198.10605 6.9700558e-06 7.9174278e-06 5.8129592e-06 7.1797803e-06 -198.10605 0 1650920 -198.10605 -198.10605 9.3896862e-07 1.4776315e-06 5.2145356e-07 8.1782078e-07 -198.10605 0 Loop time of 10.7831 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.105381868 -198.106054238 -198.106054238 Force two-norm initial, final = 0.397506 9.6972e-09 Force max component initial, final = 0.276158 4.74384e-09 Final line search alpha, max atom move = 1 4.74384e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4635 | 9.4635 | 9.4635 | 0.0 | 87.76 Neigh | 0.54354 | 0.54354 | 0.54354 | 0.0 | 5.04 Comm | 0.20082 | 0.20082 | 0.20082 | 0.0 | 1.86 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.01 Other | | 0.5737 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 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 : 1650920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650920 -198.13904 -198.13904 -20.715736 1.7301997 12.628083 -76.505491 -198.13904 0 1651000 -198.13957 -198.13957 1.5211779 2.9696878 -0.29485974 1.8887057 -198.13957 0 1651100 -198.13959 -198.13959 -1.8135833 -0.90464762 -1.752389 -2.7837132 -198.13959 0 1651200 -198.13959 -198.13959 -0.012164539 -0.034161731 -0.013795559 0.011463672 -198.13959 0 1651300 -198.13959 -198.13959 -0.0031973294 -0.005287576 -0.0045490997 0.0002446876 -198.13959 0 1651400 -198.13959 -198.13959 -8.6120612e-05 -0.00043608439 0.0017262481 -0.0015485256 -198.13959 0 1651431 -198.13959 -198.13959 0.00072113427 0.00044949999 0.0010735356 0.00064036723 -198.13959 0 Loop time of 8.91805 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 = -198.139039841 -198.13958844 -198.13958844 Force two-norm initial, final = 0.254136 4.3313e-06 Force max component initial, final = 0.245526 3.44455e-06 Final line search alpha, max atom move = 1 3.44455e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8325 | 7.8325 | 7.8325 | 0.0 | 87.83 Neigh | 0.42759 | 0.42759 | 0.42759 | 0.0 | 4.79 Comm | 0.19071 | 0.19071 | 0.19071 | 0.0 | 2.14 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.466 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1651431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651431 -198.10169 -198.10169 10.519895 -90.983458 42.933714 79.60943 -198.10169 0 1651500 -198.10236 -198.10236 -2.0721575 -0.31007089 -2.4849364 -3.4214654 -198.10236 0 1651600 -198.10238 -198.10238 1.3968923 1.2436507 1.7280019 1.2190243 -198.10238 0 1651700 -198.10238 -198.10238 0.028141908 0.040989979 0.050643051 -0.0072073064 -198.10238 0 1651800 -198.10238 -198.10238 0.00087356051 0.023550483 -0.016046456 -0.0048833456 -198.10238 0 1651864 -198.10238 -198.10238 -0.00083393474 -0.0012709582 -0.00045673481 -0.00077411117 -198.10238 0 Loop time of 7.38426 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.101686806 -198.102376922 -198.102376922 Force two-norm initial, final = 0.415619 1.41151e-05 Force max component initial, final = 0.29195 4.08011e-06 Final line search alpha, max atom move = 1 4.08011e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.408 | 6.408 | 6.408 | 0.0 | 86.78 Neigh | 0.29729 | 0.29729 | 0.29729 | 0.0 | 4.03 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 1.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.021288 | 0.021288 | 0.021288 | 0.0 | 0.29 Other | | 0.5102 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 61 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 : 1651864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651864 -198.06286 -198.06286 20.416728 -70.550685 40.879171 90.921698 -198.06286 0 1651900 -198.06359 -198.06359 -5.3045699 -2.205606 -16.373131 2.6650278 -198.06359 0 1652000 -198.06363 -198.06363 0.12051755 0.20241766 0.42720134 -0.26806637 -198.06363 0 1652100 -198.06364 -198.06364 0.0082334355 0.39656403 0.13460875 -0.50647247 -198.06364 0 1652200 -198.06364 -198.06364 0.037431968 -0.15541428 0.38430035 -0.11659017 -198.06364 0 1652300 -198.06364 -198.06364 0.0046409993 -0.0573691 -0.0051689638 0.076461061 -198.06364 0 1652400 -198.06364 -198.06364 -0.00065261007 -0.0002692372 0.00029688471 -0.0019854777 -198.06364 0 1652500 -198.06364 -198.06364 0.0003089829 0.00056843847 0.00030960057 4.890965e-05 -198.06364 0 1652527 -198.06364 -198.06364 -1.0302099e-05 -9.5830153e-06 -7.7517723e-06 -1.3571509e-05 -198.06364 0 Loop time of 10.948 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.062858385 -198.063637374 -198.063637374 Force two-norm initial, final = 0.396663 8.57221e-08 Force max component initial, final = 0.291773 4.35467e-08 Final line search alpha, max atom move = 1 4.35467e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9682 | 9.9682 | 9.9682 | 0.0 | 91.05 Neigh | 0.17784 | 0.17784 | 0.17784 | 0.0 | 1.62 Comm | 0.24701 | 0.24701 | 0.24701 | 0.0 | 2.26 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 Other | | 0.5534 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 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 : 1652527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652527 -198.02623 -198.02623 25.642891 -52.91027 36.473393 93.365551 -198.02623 0 1652600 -198.02699 -198.02699 4.3576337 6.2237649 0.8122603 6.0368761 -198.02699 0 1652700 -198.02701 -198.02701 0.027694762 0.096903468 0.24227003 -0.25608921 -198.02701 0 1652800 -198.02702 -198.02702 0.15239647 0.31218483 0.15443306 -0.0094284763 -198.02702 0 1652900 -198.02702 -198.02702 -0.017141349 -0.0036405815 -0.015560832 -0.032222632 -198.02702 0 1653000 -198.02702 -198.02702 -0.0027850138 -0.0072297298 0.0070346689 -0.0081599805 -198.02702 0 1653100 -198.02702 -198.02702 0.0011780408 0.00084141089 0.0035350158 -0.00084230422 -198.02702 0 1653124 -198.02702 -198.02702 -0.00023703077 -0.00031032936 -0.00019986319 -0.00020089975 -198.02702 0 Loop time of 10.1233 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.026234902 -198.027019356 -198.027019356 Force two-norm initial, final = 0.368545 1.42414e-06 Force max component initial, final = 0.299655 9.96411e-07 Final line search alpha, max atom move = 1 9.96411e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8652 | 8.8652 | 8.8652 | 0.0 | 87.57 Neigh | 0.39197 | 0.39197 | 0.39197 | 0.0 | 3.87 Comm | 0.096309 | 0.096309 | 0.096309 | 0.0 | 0.95 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.7684 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 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 : 1653124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653124 -197.9948 -197.9948 20.419904 -48.091749 28.095799 81.255663 -197.9948 0 1653200 -197.99535 -197.99535 4.8361566 -1.7320353 8.1169356 8.1235695 -197.99535 0 1653300 -197.99537 -197.99537 -0.59091748 -0.79156353 -0.40049081 -0.58069812 -197.99537 0 1653400 -197.99537 -197.99537 -0.065779858 -0.020096277 0.35802327 -0.53526657 -197.99537 0 1653500 -197.99537 -197.99537 0.080465409 0.039807357 0.14797894 0.053609934 -197.99537 0 1653600 -197.99537 -197.99537 -0.016898818 -0.063106031 -0.058307241 0.070716817 -197.99537 0 1653700 -197.99537 -197.99537 -0.034101018 0.047217219 -0.069521481 -0.079998792 -197.99537 0 1653800 -197.99537 -197.99537 0.071187549 0.035876176 0.018101683 0.15958479 -197.99537 0 1653900 -197.99537 -197.99537 0.012354751 0.060920063 -0.0018708634 -0.021984948 -197.99537 0 1653977 -197.99537 -197.99537 5.3423257e-05 0.00011261931 -9.4406164e-05 0.00014205663 -197.99537 0 Loop time of 14.4633 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.994796887 -197.995371929 -197.995371929 Force two-norm initial, final = 0.320291 7.47443e-07 Force max component initial, final = 0.260842 4.55996e-07 Final line search alpha, max atom move = 1 4.55996e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 89.54 Neigh | 0.49888 | 0.49888 | 0.49888 | 0.0 | 3.45 Comm | 0.22829 | 0.22829 | 0.22829 | 0.0 | 1.58 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.01 Other | | 0.7838 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 113 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 : 1653977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653977 -197.97082 -197.97082 7.8828213 -51.729602 18.194677 57.183388 -197.97082 0 1654000 -197.97111 -197.97111 -2.0023879 -3.0744615 -1.7558463 -1.176856 -197.97111 0 1654100 -197.97115 -197.97115 -0.88666268 -1.8062176 -1.1071385 0.25336802 -197.97115 0 1654200 -197.97115 -197.97115 0.75275854 1.3304897 1.1772933 -0.24950733 -197.97115 0 1654300 -197.97116 -197.97116 -0.052041943 0.073851796 0.080280365 -0.31025799 -197.97116 0 1654400 -197.97116 -197.97116 -0.29693741 -0.37418835 -0.34010696 -0.17651692 -197.97116 0 1654500 -197.97116 -197.97116 -0.15114011 -0.29558402 -0.32625404 0.16841773 -197.97116 0 1654600 -197.97116 -197.97116 -0.1510508 -0.039850173 -0.047958987 -0.36534324 -197.97116 0 1654700 -197.97116 -197.97116 0.01290924 0.076213266 -0.028442423 -0.0090431227 -197.97116 0 1654800 -197.97116 -197.97116 0.0091593518 0.014480766 0.0066771136 0.0063201759 -197.97116 0 1654900 -197.97116 -197.97116 -0.014089811 -0.012800852 -0.019407987 -0.010060594 -197.97116 0 1655000 -197.97116 -197.97116 0.0018308444 0.00038864286 0.0016359544 0.0034679361 -197.97116 0 1655062 -197.97116 -197.97116 -5.1351138e-05 0.00017108584 0.00031215661 -0.00063729586 -197.97116 0 Loop time of 18.4502 on 1 procs for 1085 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 = -197.970824893 -197.971159603 -197.971159603 Force two-norm initial, final = 0.257177 9.38254e-06 Force max component initial, final = 0.183598 2.04595e-06 Final line search alpha, max atom move = 1 2.04595e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.371 | 16.371 | 16.371 | 0.0 | 88.73 Neigh | 0.67372 | 0.67372 | 0.67372 | 0.0 | 3.65 Comm | 0.29784 | 0.29784 | 0.29784 | 0.0 | 1.61 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.042871 | 0.042871 | 0.042871 | 0.0 | 0.23 Other | | 1.064 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23216 ave 23216 max 23216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23216 Ave neighs/atom = 200.138 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 : 1655062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655062 -197.95649 -197.95649 9.1125378 -22.447418 12.207907 37.577124 -197.95649 0 1655100 -197.95661 -197.95661 -1.0255646 -1.937374 0.096384545 -1.2357045 -197.95661 0 1655200 -197.95662 -197.95662 0.011465818 -0.061929357 0.089215115 0.0071116962 -197.95662 0 1655300 -197.95662 -197.95662 -0.04163363 0.055155247 -0.073901979 -0.10615416 -197.95662 0 1655400 -197.95662 -197.95662 0.13626988 0.20213807 0.058475322 0.14819624 -197.95662 0 1655500 -197.95662 -197.95662 -0.012867824 -0.019521374 -0.08667705 0.067594952 -197.95662 0 1655600 -197.95662 -197.95662 -0.0045206704 -0.0024810893 -0.0098868038 -0.0011941181 -197.95662 0 1655700 -197.95662 -197.95662 -0.0003649159 0.00060228228 -0.00057212958 -0.0011249004 -197.95662 0 1655800 -197.95662 -197.95662 0.0010488802 0.0014502673 0.00063745927 0.001058914 -197.95662 0 1655830 -197.95662 -197.95662 1.0868612e-06 1.4911805e-06 8.2618953e-07 9.432136e-07 -197.95662 0 Loop time of 12.7884 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.956490051 -197.956618035 -197.956618035 Force two-norm initial, final = 0.148099 4.91318e-08 Force max component initial, final = 0.120662 1.19577e-08 Final line search alpha, max atom move = 0.5 5.97886e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 92.59 Neigh | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.90 Comm | 0.1784 | 0.1784 | 0.1784 | 0.0 | 1.40 Output | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.16 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.6332 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 1655830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655830 -197.9517 -197.9517 10.701861 -9.7066749 5.7864407 36.025816 -197.9517 0 1655900 -197.95175 -197.95175 -1.0275646 -1.8399982 -0.99730304 -0.24539236 -197.95175 0 1656000 -197.95177 -197.95177 -0.40231978 0.41273693 -0.41099981 -1.2086964 -197.95177 0 1656100 -197.95177 -197.95177 -0.047921284 -0.024544083 0.04166365 -0.16088342 -197.95177 0 1656200 -197.95177 -197.95177 -0.068807781 -0.25066627 0.56226468 -0.51802176 -197.95177 0 1656300 -197.95177 -197.95177 0.0067975516 0.018072708 0.020440924 -0.018120977 -197.95177 0 1656400 -197.95177 -197.95177 0.00014465274 -0.00018694633 0.00031276089 0.00030814366 -197.95177 0 1656500 -197.95177 -197.95177 1.4371532e-05 1.9826109e-05 4.3524038e-05 -2.0235551e-05 -197.95177 0 1656600 -197.95177 -197.95177 -1.7718341e-08 -9.1438273e-08 -6.4932699e-08 1.0321595e-07 -197.95177 0 1656648 -197.95177 -197.95177 -1.039121e-08 -9.5892196e-09 -8.0211246e-09 -1.3563287e-08 -197.95177 0 Loop time of 13.9052 on 1 procs for 818 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 = -197.951695551 -197.951772796 -197.951772796 Force two-norm initial, final = 0.121965 6.03712e-11 Force max component initial, final = 0.115688 4.35539e-11 Final line search alpha, max atom move = 1 4.35539e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.615 | 12.615 | 12.615 | 0.0 | 90.72 Neigh | 0.15698 | 0.15698 | 0.15698 | 0.0 | 1.13 Comm | 0.30405 | 0.30405 | 0.30405 | 0.0 | 2.19 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016327 | 0.0016327 | 0.0016327 | 0.0 | 0.01 Other | | 0.8275 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656648 -197.95579 -197.95579 -2.0478694 4.7489069 -3.2599677 -7.6325473 -197.95579 0 1656700 -197.9558 -197.9558 0.20415927 -0.10702505 0.36086871 0.35863415 -197.9558 0 1656800 -197.9558 -197.9558 -0.085344554 0.053809697 -0.35694586 0.047102499 -197.9558 0 1656900 -197.9558 -197.9558 -0.025681973 0.1153649 -0.078629948 -0.11378087 -197.9558 0 1657000 -197.9558 -197.9558 -0.0051568403 -0.0098459048 -0.0042764626 -0.0013481534 -197.9558 0 1657100 -197.9558 -197.9558 -0.00028473739 -0.0003798335 -0.00042200297 -5.2375689e-05 -197.9558 0 1657200 -197.9558 -197.9558 -1.4919953e-06 -2.1723579e-06 -1.6078234e-06 -6.9580447e-07 -197.9558 0 1657271 -197.9558 -197.9558 -4.3081425e-08 -4.6580721e-08 -3.8462218e-08 -4.4201336e-08 -197.9558 0 Loop time of 10.7794 on 1 procs for 623 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 = -197.955791715 -197.955800473 -197.955800473 Force two-norm initial, final = 0.0314204 2.69059e-10 Force max component initial, final = 0.0245117 1.49588e-10 Final line search alpha, max atom move = 1 1.49588e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 93.39 Neigh | 0.0032141 | 0.0032141 | 0.0032141 | 0.0 | 0.03 Comm | 0.21468 | 0.21468 | 0.21468 | 0.0 | 1.99 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.01 Other | | 0.4934 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1657271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657271 -197.96855 -197.96855 3.357931 28.587422 -11.042407 -7.4712215 -197.96855 0 1657300 -197.96861 -197.96861 -0.31273015 -0.030495889 -0.49430742 -0.41338715 -197.96861 0 1657400 -197.96861 -197.96861 0.22596838 0.31181283 0.66245923 -0.2963669 -197.96861 0 1657500 -197.96861 -197.96861 0.22584381 0.37539508 0.65287755 -0.3507412 -197.96861 0 1657600 -197.96861 -197.96861 -0.0035067843 0.080083228 0.071755379 -0.16235896 -197.96861 0 1657700 -197.96861 -197.96861 0.0019584819 0.088104067 -0.0038428881 -0.078385733 -197.96861 0 1657800 -197.96861 -197.96861 0.0099982174 0.01374059 -0.028195138 0.044449199 -197.96861 0 1657900 -197.96861 -197.96861 -0.01173805 0.01323418 -0.015438416 -0.033009915 -197.96861 0 1658000 -197.96861 -197.96861 -0.095039621 -0.083203709 -0.069853457 -0.1320617 -197.96861 0 1658028 -197.96861 -197.96861 0.0033939608 0.0060017531 0.0043352778 -0.00015514848 -197.96861 0 Loop time of 12.7776 on 1 procs for 757 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.968551991 -197.968609699 -197.968609699 Force two-norm initial, final = 0.102981 3.42581e-05 Force max component initial, final = 0.0918065 1.92726e-05 Final line search alpha, max atom move = 1 1.92726e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.519 | 11.519 | 11.519 | 0.0 | 90.15 Neigh | 0.074129 | 0.074129 | 0.074129 | 0.0 | 0.58 Comm | 0.40529 | 0.40529 | 0.40529 | 0.0 | 3.17 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.30 Other | | 0.7408 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1658028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658028 -197.99067 -197.99067 -16.157404 29.254146 -21.923714 -55.802644 -197.99067 0 1658100 -197.99093 -197.99093 -0.34848802 -0.23989023 -0.10950734 -0.69606647 -197.99093 0 1658200 -197.99094 -197.99094 0.0047050987 -0.10920677 0.10855763 0.014764432 -197.99094 0 1658300 -197.99094 -197.99094 0.043275598 0.057376429 -0.1010841 0.17353447 -197.99094 0 1658400 -197.99094 -197.99094 -0.047492451 -0.15997622 0.26853823 -0.25103936 -197.99094 0 1658500 -197.99094 -197.99094 -0.00092825444 -0.00083525225 -0.0026169009 0.00066738988 -197.99094 0 1658600 -197.99094 -197.99094 -0.0011607094 -0.0002734043 -0.0017173151 -0.0014914088 -197.99094 0 1658700 -197.99094 -197.99094 -1.76586e-06 -8.1989227e-06 -1.1467057e-06 4.0480484e-06 -197.99094 0 1658800 -197.99094 -197.99094 2.6581348e-09 -3.2323229e-09 3.8640881e-08 -2.7434153e-08 -197.99094 0 1658900 -197.99094 -197.99094 2.2437792e-09 2.2841356e-09 3.3480324e-09 1.0991697e-09 -197.99094 0 1659000 -197.99094 -197.99094 3.2902968e-10 -1.5232488e-10 8.5627269e-10 2.8314123e-10 -197.99094 0 1659021 -197.99094 -197.99094 -1.3452891e-09 -1.138339e-09 -1.5087844e-09 -1.3887438e-09 -197.99094 0 Loop time of 16.4267 on 1 procs for 993 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 = -197.990668815 -197.990937532 -197.990937532 Force two-norm initial, final = 0.217017 8.0416e-12 Force max component initial, final = 0.179209 4.84529e-12 Final line search alpha, max atom move = 1 4.84529e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.822 | 14.822 | 14.822 | 0.0 | 90.23 Neigh | 0.3127 | 0.3127 | 0.3127 | 0.0 | 1.90 Comm | 0.31326 | 0.31326 | 0.31326 | 0.0 | 1.91 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.01 Other | | 0.9763 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 199.966 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659021 -198.0203 -198.0203 -19.380425 42.430591 -27.779445 -72.792423 -198.0203 0 1659100 -198.02077 -198.02077 1.5109414 2.1421398 -0.19803898 2.5887232 -198.02077 0 1659200 -198.02079 -198.02079 -0.16442694 -0.54090814 -1.5402272 1.5878545 -198.02079 0 1659300 -198.0208 -198.0208 0.87786009 1.8895565 1.2537725 -0.50974872 -198.0208 0 1659400 -198.0208 -198.0208 0.78862855 1.5628996 0.39515256 0.40783356 -198.0208 0 1659500 -198.02081 -198.02081 0.020265198 0.025999335 0.00063204786 0.034164212 -198.02081 0 1659600 -198.02081 -198.02081 0.0042146489 0.018498674 0.0045863775 -0.010441105 -198.02081 0 1659700 -198.02081 -198.02081 -0.0058155574 -0.0050672305 -0.0082918589 -0.0040875828 -198.02081 0 1659800 -198.02081 -198.02081 -1.9254436e-06 7.5345059e-05 -8.5336467e-05 4.2150775e-06 -198.02081 0 1659900 -198.02081 -198.02081 3.60069e-08 1.0591908e-08 5.7027336e-08 4.0401454e-08 -198.02081 0 1660000 -198.02081 -198.02081 -9.8178514e-10 1.9531028e-09 -1.7733325e-09 -3.1251257e-09 -198.02081 0 1660100 -198.02081 -198.02081 -5.0021462e-11 -3.5354462e-10 3.5986638e-10 -1.5638615e-10 -198.02081 0 1660137 -198.02081 -198.02081 -3.7033514e-10 -6.6173517e-10 -8.0779781e-10 3.5852754e-10 -198.02081 0 Loop time of 19.1036 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.020299305 -198.020805509 -198.020805509 Force two-norm initial, final = 0.288577 4.26806e-12 Force max component initial, final = 0.233746 2.59388e-12 Final line search alpha, max atom move = 1 2.59388e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.817 | 16.817 | 16.817 | 0.0 | 88.03 Neigh | 0.92772 | 0.92772 | 0.92772 | 0.0 | 4.86 Comm | 0.31593 | 0.31593 | 0.31593 | 0.0 | 1.65 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.12 Other | | 1.02 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660137 -198.05554 -198.05554 -15.657566 63.639741 -31.107854 -79.504585 -198.05554 0 1660200 -198.05612 -198.05612 6.655682 6.4725743 12.195736 1.2987352 -198.05612 0 1660300 -198.05615 -198.05615 -0.2136879 -0.5478141 -0.42671687 0.33346728 -198.05615 0 1660400 -198.05615 -198.05615 -0.050241777 -0.092444929 -0.0025356936 -0.055744708 -198.05615 0 1660500 -198.05615 -198.05615 0.0028512647 0.00018838953 0.0037963215 0.0045690831 -198.05615 0 1660600 -198.05615 -198.05615 8.1688272e-06 -0.00024068663 0.00039640216 -0.00013120905 -198.05615 0 1660700 -198.05615 -198.05615 0.00019073366 0.00015467038 0.00030775436 0.00010977624 -198.05615 0 1660800 -198.05615 -198.05615 9.075745e-06 -7.9433709e-06 2.4878072e-05 1.0292534e-05 -198.05615 0 1660900 -198.05615 -198.05615 7.3746113e-06 1.0721046e-05 3.7741943e-06 7.6285937e-06 -198.05615 0 1660937 -198.05615 -198.05615 5.0901146e-09 -1.2154162e-09 1.6233448e-09 1.4862415e-08 -198.05615 0 Loop time of 13.5746 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.055542002 -198.056146964 -198.056146964 Force two-norm initial, final = 0.345951 6.67495e-11 Force max component initial, final = 0.255266 4.77243e-11 Final line search alpha, max atom move = 1 4.77243e-11 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.272 | 12.272 | 12.272 | 0.0 | 90.40 Neigh | 0.4582 | 0.4582 | 0.4582 | 0.0 | 3.38 Comm | 0.1679 | 0.1679 | 0.1679 | 0.0 | 1.24 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.01 Other | | 0.6746 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1660937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660937 -198.09368 -198.09368 -31.885472 52.715582 -39.635706 -108.73629 -198.09368 0 1661000 -198.09449 -198.09449 -2.1353007 -7.871308 0.15771365 1.3076924 -198.09449 0 1661100 -198.09455 -198.09455 2.5351709 1.7441781 4.4786251 1.3827094 -198.09455 0 1661200 -198.09457 -198.09457 1.0707606 0.31162719 1.2603554 1.6402991 -198.09457 0 1661300 -198.09457 -198.09457 -0.033530024 -0.057272788 -0.037949199 -0.0053680847 -198.09457 0 1661400 -198.09457 -198.09457 0.26290146 0.59739655 0.20708845 -0.015780615 -198.09457 0 1661500 -198.09457 -198.09457 -0.23890242 -0.29331942 -0.22591754 -0.19747029 -198.09457 0 1661600 -198.09457 -198.09457 0.019371774 0.012582216 -0.053357102 0.098890207 -198.09457 0 1661700 -198.09457 -198.09457 0.13384723 0.16084091 0.15986206 0.080838716 -198.09457 0 1661800 -198.09457 -198.09457 0.000151385 -0.00029467275 0.00012233568 0.00062649208 -198.09457 0 1661900 -198.09457 -198.09457 0.00032202265 -0.00034182822 -0.00027903413 0.0015869303 -198.09457 0 1661916 -198.09457 -198.09457 0.00050299118 0.00063003157 -0.00039500898 0.0012739509 -198.09457 0 Loop time of 17.8535 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093681783 -198.09457287 -198.09457287 Force two-norm initial, final = 0.412668 4.78989e-06 Force max component initial, final = 0.349083 4.09021e-06 Final line search alpha, max atom move = 1 4.09021e-06 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 81.32 Neigh | 1.6399 | 1.6399 | 1.6399 | 0.0 | 9.19 Comm | 0.54419 | 0.54419 | 0.54419 | 0.0 | 3.05 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0020156 | 0.0020156 | 0.0020156 | 0.0 | 0.01 Other | | 1.149 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 Neighbor list builds = 332 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661916 -198.13167 -198.13167 -16.383219 76.132915 -40.711538 -84.571035 -198.13167 0 1662000 -198.13235 -198.13235 -2.3455504 -2.1544684 -2.3599826 -2.5222001 -198.13235 0 1662100 -198.13239 -198.13239 -1.499603 -2.7247863 -1.8923154 0.11829264 -198.13239 0 1662200 -198.13239 -198.13239 -0.016245936 0.024195335 -0.016949214 -0.055983929 -198.13239 0 1662300 -198.13239 -198.13239 -0.00070060416 -0.00086816624 -0.00065320808 -0.00058043815 -198.13239 0 1662389 -198.13239 -198.13239 0.00071492617 0.00066800111 0.0007884302 0.00068834721 -198.13239 0 Loop time of 8.64616 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131665346 -198.132389883 -198.132389883 Force two-norm initial, final = 0.392053 5.1014e-06 Force max component initial, final = 0.271447 2.53084e-06 Final line search alpha, max atom move = 1 2.53084e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2464 | 7.2464 | 7.2464 | 0.0 | 83.81 Neigh | 0.77301 | 0.77301 | 0.77301 | 0.0 | 8.94 Comm | 0.31134 | 0.31134 | 0.31134 | 0.0 | 3.60 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Other | | 0.3144 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 Neighbor list builds = 168 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662389 -198.16492 -198.16492 -14.062592 75.487815 -43.224563 -74.451027 -198.16492 0 1662400 -198.16538 -198.16538 4.7447972 14.744159 3.0265058 -3.5362734 -198.16538 0 1662500 -198.16551 -198.16551 -0.33828744 0.25722546 -0.32621754 -0.94587025 -198.16551 0 1662600 -198.16551 -198.16551 0.0062992009 -0.018685634 0.0088561435 0.028727093 -198.16551 0 1662700 -198.16551 -198.16551 -0.0042109246 0.019516793 0.013692315 -0.045841882 -198.16551 0 1662800 -198.16551 -198.16551 0.0008758041 0.0029564418 -0.0012355751 0.0009065456 -198.16551 0 1662900 -198.16551 -198.16551 4.8956623e-06 5.7588154e-06 1.7109673e-06 7.2172041e-06 -198.16551 0 1663000 -198.16551 -198.16551 4.5482792e-09 -7.9156453e-09 2.2648681e-08 -1.0881983e-09 -198.16551 0 1663100 -198.16551 -198.16551 -1.5350258e-09 3.1290899e-09 -1.8677735e-09 -5.8663938e-09 -198.16551 0 1663200 -198.16551 -198.16551 1.0164357e-10 -2.7033067e-11 1.2029646e-09 -8.7100082e-10 -198.16551 0 1663242 -198.16551 -198.16551 -3.4793347e-09 -4.2763268e-09 -4.8815151e-09 -1.2801622e-09 -198.16551 0 Loop time of 14.2176 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.164919125 -198.165510191 -198.165510191 Force two-norm initial, final = 0.37094 2.13856e-11 Force max component initial, final = 0.242266 1.56683e-11 Final line search alpha, max atom move = 1 1.56683e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 90.46 Neigh | 0.21497 | 0.21497 | 0.21497 | 0.0 | 1.51 Comm | 0.2582 | 0.2582 | 0.2582 | 0.0 | 1.82 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.15 Other | | 0.8609 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 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 : 1663242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663242 -198.18958 -198.18958 -7.089142 69.374728 -35.83208 -54.810075 -198.18958 0 1663300 -198.18993 -198.18993 -0.61364307 -1.3592026 1.660216 -2.1419426 -198.18993 0 1663400 -198.18994 -198.18994 -0.11126105 -0.048923371 -0.16011505 -0.12474474 -198.18994 0 1663500 -198.18994 -198.18994 0.37210217 0.48826243 0.51892614 0.10911794 -198.18994 0 1663600 -198.18994 -198.18994 0.03322313 0.035851965 0.013993192 0.049824234 -198.18994 0 1663700 -198.18994 -198.18994 0.047881133 -0.0029765297 0.074584495 0.072035435 -198.18994 0 1663800 -198.18994 -198.18994 0.01351008 0.0014467953 0.018122665 0.020960779 -198.18994 0 1663900 -198.18994 -198.18994 0.001494703 0.0023014836 0.002669623 -0.00048699766 -198.18994 0 1664000 -198.18994 -198.18994 -0.00018552318 -0.00027431524 -0.00023651462 -4.5739675e-05 -198.18994 0 1664100 -198.18994 -198.18994 -6.7883877e-08 1.3340931e-07 -2.8103601e-07 -5.6024933e-08 -198.18994 0 1664173 -198.18994 -198.18994 2.3714195e-10 1.1754502e-09 -1.2778444e-09 8.1382006e-10 -198.18994 0 Loop time of 15.4662 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189581623 -198.189941648 -198.189941648 Force two-norm initial, final = 0.308495 7.44181e-12 Force max component initial, final = 0.222626 4.10128e-12 Final line search alpha, max atom move = 1 4.10128e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.99 | 13.99 | 13.99 | 0.0 | 90.46 Neigh | 0.40004 | 0.40004 | 0.40004 | 0.0 | 2.59 Comm | 0.23781 | 0.23781 | 0.23781 | 0.0 | 1.54 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.01 Other | | 0.8358 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 200.897 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664173 -198.20183 -198.20183 1.4082296 57.686833 -26.607823 -26.854322 -198.20183 0 1664200 -198.20193 -198.20193 0.56527789 -4.8073067 5.3837648 1.1193755 -198.20193 0 1664300 -198.20194 -198.20194 -0.83778785 -0.0089160524 -1.2942837 -1.2101638 -198.20194 0 1664400 -198.20194 -198.20194 0.19172969 0.15181544 0.016658235 0.40671538 -198.20194 0 1664500 -198.20194 -198.20194 0.15838591 0.12733066 0.20653456 0.1412925 -198.20194 0 1664600 -198.20194 -198.20194 0.013936543 0.078465044 -0.020805418 -0.015849998 -198.20194 0 1664700 -198.20194 -198.20194 -0.017173791 -0.023893972 -0.043107786 0.015480386 -198.20194 0 1664800 -198.20194 -198.20194 -0.028849295 -0.05379906 -0.056514857 0.023766031 -198.20194 0 1664900 -198.20194 -198.20194 -0.011070554 -0.030406325 0.0020192202 -0.0048245562 -198.20194 0 1664965 -198.20194 -198.20194 -0.00037779098 0.0028368031 -0.0053360069 0.0013658309 -198.20194 0 Loop time of 13.0022 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.201826653 -198.201938629 -198.201938629 Force two-norm initial, final = 0.222207 2.38651e-05 Force max component initial, final = 0.185107 1.7125e-05 Final line search alpha, max atom move = 0.5 8.56252e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 91.78 Neigh | 0.077604 | 0.077604 | 0.077604 | 0.0 | 0.60 Comm | 0.26056 | 0.26056 | 0.26056 | 0.0 | 2.00 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.17 Other | | 0.709 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23316 ave 23316 max 23316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23316 Ave neighs/atom = 201 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 : 1664965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664965 -198.1992 -198.1992 7.6169906 48.509663 -31.651538 5.9928465 -198.1992 0 1665000 -198.19924 -198.19924 0.52872234 0.56679485 2.7761112 -1.756739 -198.19924 0 1665100 -198.19924 -198.19924 0.10358626 0.11422099 0.13790578 0.058632023 -198.19924 0 1665200 -198.19924 -198.19924 0.0077356563 0.12725832 -0.16317962 0.059128268 -198.19924 0 1665300 -198.19924 -198.19924 -0.0017505069 -0.11390924 0.066619136 0.04203858 -198.19924 0 1665400 -198.19924 -198.19924 -0.018158448 -0.060855599 -0.018579057 0.024959312 -198.19924 0 1665500 -198.19924 -198.19924 0.0028489785 -0.0036000429 0.0024426101 0.0097043684 -198.19924 0 1665600 -198.19924 -198.19924 0.0054650071 0.0071671026 0.0032816092 0.0059463093 -198.19924 0 1665635 -198.19924 -198.19924 -0.0043834833 -0.0041102875 -0.0051310873 -0.003909075 -198.19924 0 Loop time of 10.9336 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.199200222 -198.199236754 -198.199236754 Force two-norm initial, final = 0.187026 2.69868e-05 Force max component initial, final = 0.15566 1.64683e-05 Final line search alpha, max atom move = 1 1.64683e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.048 | 10.048 | 10.048 | 0.0 | 91.90 Neigh | 0.063537 | 0.063537 | 0.063537 | 0.0 | 0.58 Comm | 0.21663 | 0.21663 | 0.21663 | 0.0 | 1.98 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.01 Other | | 0.6041 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 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 : 1665635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665635 -198.18018 -198.18018 14.507576 19.417958 -37.622422 61.727192 -198.18018 0 1665700 -198.18041 -198.18041 2.2716563 1.9166172 0.18832099 4.7100307 -198.18041 0 1665800 -198.18043 -198.18043 -2.7802824 -3.6673587 -3.3149528 -1.3585358 -198.18043 0 1665900 -198.18043 -198.18043 -0.56526513 -0.86266734 -0.91160028 0.078472239 -198.18043 0 1666000 -198.18043 -198.18043 -0.045587473 -0.068472509 0.017550594 -0.085840503 -198.18043 0 1666100 -198.18043 -198.18043 -0.001097902 -8.0528931e-05 -0.00088227419 -0.0023309029 -198.18043 0 1666200 -198.18043 -198.18043 -6.4247517e-05 -0.0017634344 0.001095743 0.00047494893 -198.18043 0 1666300 -198.18043 -198.18043 9.4550264e-06 2.0016349e-05 3.4123979e-06 4.9363323e-06 -198.18043 0 1666400 -198.18043 -198.18043 3.8752834e-06 8.2784193e-06 3.2853128e-06 6.2118069e-08 -198.18043 0 1666500 -198.18043 -198.18043 4.6107226e-07 2.4091152e-07 3.4460742e-07 7.9769784e-07 -198.18043 0 1666600 -198.18043 -198.18043 4.02343e-09 1.0731918e-08 2.0234252e-09 -6.8505337e-10 -198.18043 0 1666679 -198.18043 -198.18043 6.8983992e-09 1.9802374e-08 -1.104506e-09 1.9973293e-09 -198.18043 0 Loop time of 18.0276 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180176535 -198.180429115 -198.180429115 Force two-norm initial, final = 0.242082 6.63905e-11 Force max component initial, final = 0.198082 6.35471e-11 Final line search alpha, max atom move = 1 6.35471e-11 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.623 | 15.623 | 15.623 | 0.0 | 86.66 Neigh | 0.90857 | 0.90857 | 0.90857 | 0.0 | 5.04 Comm | 0.38158 | 0.38158 | 0.38158 | 0.0 | 2.12 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.01 Other | | 1.112 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 Neighbor list builds = 186 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666679 -198.1452 -198.1452 3.2326039 -7.6174801 -39.285839 56.601131 -198.1452 0 1666700 -198.14565 -198.14565 -5.4320289 -3.1414804 -7.3426915 -5.8119149 -198.14565 0 1666800 -198.1457 -198.1457 -1.6936129 0.17232486 -1.8236562 -3.4295075 -198.1457 0 1666900 -198.14571 -198.14571 0.49563638 0.43698642 0.043921698 1.006001 -198.14571 0 1667000 -198.14572 -198.14572 0.44631287 0.23553161 0.42545411 0.67795289 -198.14572 0 1667100 -198.14572 -198.14572 0.10399196 0.097568207 0.086849448 0.12755824 -198.14572 0 1667200 -198.14572 -198.14572 0.044370764 0.031759964 -0.089729114 0.19108144 -198.14572 0 1667300 -198.14572 -198.14572 0.011473509 0.0029291562 -0.028558394 0.060049765 -198.14572 0 1667400 -198.14572 -198.14572 0.0057164256 0.030378653 0.029617822 -0.042847198 -198.14572 0 1667500 -198.14572 -198.14572 1.5122674e-05 -0.0001118093 -3.0804178e-05 0.0001879815 -198.14572 0 1667532 -198.14572 -198.14572 -0.000654192 -0.00080778418 -0.00049854992 -0.00065624191 -198.14572 0 Loop time of 14.8337 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145203143 -198.145716719 -198.145716719 Force two-norm initial, final = 0.228641 5.64485e-06 Force max component initial, final = 0.181649 2.59254e-06 Final line search alpha, max atom move = 1 2.59254e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.943 | 12.943 | 12.943 | 0.0 | 87.25 Neigh | 0.81435 | 0.81435 | 0.81435 | 0.0 | 5.49 Comm | 0.35031 | 0.35031 | 0.35031 | 0.0 | 2.36 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.15 Other | | 0.7035 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667532 -198.09552 -198.09552 27.885695 -14.270428 -21.248973 119.17649 -198.09552 0 1667600 -198.09672 -198.09672 3.5437788 3.8872639 5.2561153 1.4879573 -198.09672 0 1667700 -198.09677 -198.09677 2.7872182 3.618435 2.2441579 2.4990618 -198.09677 0 1667800 -198.09678 -198.09678 -0.38476503 0.38140323 -0.56159707 -0.97410124 -198.09678 0 1667900 -198.09679 -198.09679 -0.29293958 -0.37402427 0.30089157 -0.80568603 -198.09679 0 1668000 -198.09679 -198.09679 -0.018151093 -0.15099367 0.1871645 -0.090624107 -198.09679 0 1668100 -198.09679 -198.09679 -0.00047262599 -0.00039270956 -6.5243691e-06 -0.001018644 -198.09679 0 1668200 -198.09679 -198.09679 -6.0463224e-05 -0.00039389349 9.5168605e-05 0.00011733521 -198.09679 0 1668238 -198.09679 -198.09679 2.7073093e-08 -7.5530836e-08 8.2542086e-08 7.4208029e-08 -198.09679 0 Loop time of 12.5953 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.095517671 -198.096787183 -198.096787183 Force two-norm initial, final = 0.399045 2.47393e-08 Force max component initial, final = 0.38248 5.30833e-09 Final line search alpha, max atom move = 0.5 2.65417e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.739 | 10.739 | 10.739 | 0.0 | 85.26 Neigh | 0.98352 | 0.98352 | 0.98352 | 0.0 | 7.81 Comm | 0.38635 | 0.38635 | 0.38635 | 0.0 | 3.07 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.4848 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 194 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668238 -198.03528 -198.03528 32.906965 -32.77449 -15.015197 146.51058 -198.03528 0 1668300 -198.03702 -198.03702 -6.4196065 4.1913462 -7.7150945 -15.735071 -198.03702 0 1668400 -198.03712 -198.03712 -3.1068331 1.0770447 -1.4997758 -8.897768 -198.03712 0 1668500 -198.03714 -198.03714 0.99224081 2.5487249 1.4858435 -1.057846 -198.03714 0 1668600 -198.03714 -198.03714 0.019584526 0.055757425 0.019520212 -0.016524059 -198.03714 0 1668700 -198.03714 -198.03714 0.0064232503 0.0050086478 0.017203544 -0.0029424413 -198.03714 0 1668800 -198.03714 -198.03714 0.018756946 0.10124969 -0.0066828685 -0.038295988 -198.03714 0 1668900 -198.03714 -198.03714 6.1744797e-05 0.00237907 -0.00050786496 -0.0016859707 -198.03714 0 1669000 -198.03714 -198.03714 8.6708988e-05 0.00013620096 0.00015988563 -3.5959634e-05 -198.03714 0 1669100 -198.03714 -198.03714 -1.6135132e-07 4.9823941e-07 -1.0911666e-06 1.0887318e-07 -198.03714 0 1669200 -198.03714 -198.03714 1.9696993e-08 1.8323249e-07 1.78474e-07 -3.0261551e-07 -198.03714 0 1669300 -198.03714 -198.03714 7.7531958e-09 1.043436e-09 1.2941067e-08 9.275085e-09 -198.03714 0 1669311 -198.03714 -198.03714 4.5151047e-09 7.6753468e-09 -1.5481745e-09 7.4181418e-09 -198.03714 0 Loop time of 18.9159 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.035277612 -198.037138725 -198.037138725 Force two-norm initial, final = 0.493816 3.50976e-11 Force max component initial, final = 0.470289 2.4647e-11 Final line search alpha, max atom move = 1 2.4647e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.247 | 16.247 | 16.247 | 0.0 | 85.89 Neigh | 1.2586 | 1.2586 | 1.2586 | 0.0 | 6.65 Comm | 0.32803 | 0.32803 | 0.32803 | 0.0 | 1.73 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022443 | 0.022443 | 0.022443 | 0.0 | 0.12 Other | | 1.059 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 287 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669311 -197.96839 -197.96839 30.261471 -55.435083 -12.458216 158.67771 -197.96839 0 1669400 -197.97058 -197.97058 -0.58251801 -0.8404618 0.58546821 -1.4925604 -197.97058 0 1669500 -197.9706 -197.9706 -0.0082439232 0.060822591 0.0086885552 -0.094242916 -197.9706 0 1669600 -197.9706 -197.9706 -0.030643475 -0.029745785 -0.028487567 -0.033697074 -197.9706 0 1669700 -197.9706 -197.9706 0.00046252869 -0.014731616 0.045549099 -0.029429897 -197.9706 0 1669800 -197.9706 -197.9706 9.1659742e-06 1.0393814e-05 7.7725062e-06 9.331602e-06 -197.9706 0 1669900 -197.9706 -197.9706 -6.4329637e-08 -8.9045828e-08 -7.0101087e-08 -3.3841996e-08 -197.9706 0 1670000 -197.9706 -197.9706 9.1095032e-10 1.8640434e-09 -6.1739186e-10 1.4861995e-09 -197.9706 0 1670035 -197.9706 -197.9706 -4.9596704e-10 -1.462636e-10 -6.1631903e-10 -7.2531848e-10 -197.9706 0 Loop time of 12.2076 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 = -197.968393708 -197.970598914 -197.970598914 Force two-norm initial, final = 0.551571 3.50145e-12 Force max component initial, final = 0.509453 2.32821e-12 Final line search alpha, max atom move = 1 2.32821e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 89.66 Neigh | 0.27608 | 0.27608 | 0.27608 | 0.0 | 2.26 Comm | 0.33362 | 0.33362 | 0.33362 | 0.0 | 2.73 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.01 Other | | 0.6503 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 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 : 1670035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670035 -197.8986 -197.8986 38.114532 -51.86269 -3.5548955 169.76118 -197.8986 0 1670100 -197.90095 -197.90095 3.7483338 10.229184 2.9440701 -1.9282531 -197.90095 0 1670200 -197.90102 -197.90102 -1.3496511 -0.81864247 -1.8941813 -1.3361296 -197.90102 0 1670300 -197.90103 -197.90103 0.010931153 0.027855402 0.039781367 -0.034843312 -197.90103 0 1670400 -197.90103 -197.90103 -0.0099917543 -0.011705482 -0.010776453 -0.0074933284 -197.90103 0 1670500 -197.90103 -197.90103 0.0021501982 0.0027767436 0.003104854 0.00056899702 -197.90103 0 1670600 -197.90103 -197.90103 2.9047582e-05 0.00021801065 -0.000305303 0.00017443509 -197.90103 0 1670700 -197.90103 -197.90103 2.3849055e-06 1.9622679e-06 2.6784996e-06 2.5139491e-06 -197.90103 0 1670800 -197.90103 -197.90103 -6.1571112e-09 -6.6943346e-08 4.6937655e-08 1.5343572e-09 -197.90103 0 1670900 -197.90103 -197.90103 -4.4010225e-09 -1.5995467e-09 -2.5854013e-08 1.4250493e-08 -197.90103 0 1670911 -197.90103 -197.90103 3.8267115e-09 4.2878086e-09 4.5696253e-11 7.1466295e-09 -197.90103 0 Loop time of 15.0776 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.898599458 -197.901030347 -197.901030347 Force two-norm initial, final = 0.581208 2.74746e-11 Force max component initial, final = 0.545151 2.29459e-11 Final line search alpha, max atom move = 1 2.29459e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 89.82 Neigh | 0.70678 | 0.70678 | 0.70678 | 0.0 | 4.69 Comm | 0.23621 | 0.23621 | 0.23621 | 0.0 | 1.57 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.15 Other | | 0.5689 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 141 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670911 -197.83016 -197.83016 40.925398 -57.057292 -1.6200455 181.45353 -197.83016 0 1671000 -197.83279 -197.83279 -1.2208145 0.15146404 -0.66816299 -3.1457445 -197.83279 0 1671100 -197.83282 -197.83282 2.2027226 2.223655 1.7208403 2.6636724 -197.83282 0 1671200 -197.83283 -197.83283 -0.14476015 0.35554168 -0.46775707 -0.32206506 -197.83283 0 1671300 -197.83283 -197.83283 -0.0022876193 0.047696656 -0.058730875 0.0041713609 -197.83283 0 1671389 -197.83283 -197.83283 0.00015790455 0.00034956634 -0.00094146996 0.0010656173 -197.83283 0 Loop time of 8.54608 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.830157361 -197.832826733 -197.832826733 Force two-norm initial, final = 0.621095 1.36229e-05 Force max component initial, final = 0.582851 3.42232e-06 Final line search alpha, max atom move = 1 3.42232e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3338 | 7.3338 | 7.3338 | 0.0 | 85.81 Neigh | 0.66676 | 0.66676 | 0.66676 | 0.0 | 7.80 Comm | 0.2168 | 0.2168 | 0.2168 | 0.0 | 2.54 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.3276 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 143 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 : 1671389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671389 -197.76712 -197.76712 26.713099 -72.291552 -3.9434837 156.37433 -197.76712 0 1671400 -197.7687 -197.7687 -0.12039629 0.47431677 3.7320747 -4.5675804 -197.7687 0 1671500 -197.76921 -197.76921 -3.0912373 -5.1445065 -8.7067206 4.5775152 -197.76921 0 1671600 -197.76925 -197.76925 -1.6092789 -0.80342792 -1.8744193 -2.1499894 -197.76925 0 1671700 -197.76926 -197.76926 0.39260949 0.8409534 1.3795649 -1.0426898 -197.76926 0 1671800 -197.76926 -197.76926 2.233207 2.0556791 2.4814698 2.1624721 -197.76926 0 1671900 -197.76926 -197.76926 0.099376965 0.074667619 0.11170378 0.11175949 -197.76926 0 1672000 -197.76926 -197.76926 -0.0020375578 0.00057855592 0.0007630115 -0.0074542408 -197.76926 0 1672100 -197.76926 -197.76926 0.00039228875 0.00044727926 0.00035650098 0.00037308602 -197.76926 0 1672200 -197.76926 -197.76926 4.586143e-06 1.5520722e-05 7.8912037e-06 -9.6534966e-06 -197.76926 0 1672300 -197.76926 -197.76926 4.2650258e-08 5.3083236e-08 4.0711812e-08 3.4155726e-08 -197.76926 0 1672400 -197.76926 -197.76926 -2.7898623e-09 -1.7541738e-09 -1.7750887e-09 -4.8403245e-09 -197.76926 0 1672406 -197.76926 -197.76926 -1.5491247e-09 -5.3735697e-10 -1.822368e-09 -2.2876493e-09 -197.76926 0 Loop time of 17.6431 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.767124943 -197.769262764 -197.769262764 Force two-norm initial, final = 0.563104 1.38978e-11 Force max component initial, final = 0.502455 7.3492e-12 Final line search alpha, max atom move = 1 7.3492e-12 Iterations, force evaluations = 1017 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 88.15 Neigh | 0.83537 | 0.83537 | 0.83537 | 0.0 | 4.73 Comm | 0.50769 | 0.50769 | 0.50769 | 0.0 | 2.88 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.01 Other | | 0.7449 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672406 -197.71175 -197.71175 19.951841 -74.503866 1.0408023 133.31859 -197.71175 0 1672500 -197.71323 -197.71323 -1.2106393 -1.8804473 7.1393347 -8.8908052 -197.71323 0 1672600 -197.71326 -197.71326 0.74834514 0.73979618 0.69729545 0.80794379 -197.71326 0 1672700 -197.71326 -197.71326 -0.35813768 -0.29085979 0.04917028 -0.83272354 -197.71326 0 1672800 -197.71326 -197.71326 -0.0018499117 0.00086289781 0.0040521318 -0.010464765 -197.71326 0 1672900 -197.71326 -197.71326 -0.00052766699 -0.0032775107 0.0023199484 -0.00062543871 -197.71326 0 1673000 -197.71326 -197.71326 -0.00052958551 -0.0016109658 0.0013411656 -0.0013189564 -197.71326 0 1673100 -197.71326 -197.71326 -0.00030378353 0.0045663096 -0.0052890449 -0.00018861531 -197.71326 0 1673133 -197.71326 -197.71326 0.00012918503 0.0001473911 5.6751148e-05 0.00018341282 -197.71326 0 Loop time of 12.6574 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.711752858 -197.713260785 -197.713260785 Force two-norm initial, final = 0.499078 2.06243e-06 Force max component initial, final = 0.428484 5.89404e-07 Final line search alpha, max atom move = 1 5.89404e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 87.92 Neigh | 0.66363 | 0.66363 | 0.66363 | 0.0 | 5.24 Comm | 0.22157 | 0.22157 | 0.22157 | 0.0 | 1.75 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.038042 | 0.038042 | 0.038042 | 0.0 | 0.30 Other | | 0.6058 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673133 -197.66489 -197.66489 19.013991 -61.723003 5.6448818 113.12009 -197.66489 0 1673200 -197.66592 -197.66592 2.1172459 3.09284 6.4330113 -3.1741136 -197.66592 0 1673300 -197.66595 -197.66595 -0.30478929 -0.28954031 -0.4685541 -0.15627346 -197.66595 0 1673400 -197.66595 -197.66595 -0.15782193 -0.40748627 -0.1513574 0.085377877 -197.66595 0 1673500 -197.66595 -197.66595 -2.8520484e-05 -3.3040759e-05 6.4483911e-06 -5.8969084e-05 -197.66595 0 1673600 -197.66595 -197.66595 -1.0659611e-08 1.3493036e-08 7.869507e-09 -5.3341376e-08 -197.66595 0 1673689 -197.66595 -197.66595 -1.3552907e-08 -1.6934195e-08 -1.0024124e-08 -1.3700401e-08 -197.66595 0 Loop time of 9.48296 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.664887173 -197.665954696 -197.665954696 Force two-norm initial, final = 0.421631 8.02274e-11 Force max component initial, final = 0.363638 5.44568e-11 Final line search alpha, max atom move = 1 5.44568e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4024 | 8.4024 | 8.4024 | 0.0 | 88.61 Neigh | 0.36072 | 0.36072 | 0.36072 | 0.0 | 3.80 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 1.37 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.01 Other | | 0.5882 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1673689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673689 -197.62822 -197.62822 11.238821 -45.238698 -7.7086174 86.663779 -197.62822 0 1673700 -197.62872 -197.62872 1.7729961 0.040132383 3.6849707 1.5938853 -197.62872 0 1673800 -197.62886 -197.62886 -0.7456985 -0.61115846 -0.74022972 -0.88570731 -197.62886 0 1673900 -197.62886 -197.62886 -0.83185682 -0.72156304 -0.72675284 -1.0472546 -197.62886 0 1674000 -197.62886 -197.62886 0.25490835 0.32929832 0.32563237 0.10979435 -197.62886 0 1674100 -197.62886 -197.62886 -0.035228778 0.010354481 -0.033922296 -0.08211852 -197.62886 0 1674200 -197.62886 -197.62886 -0.0051131681 0.024382168 0.043814452 -0.083536124 -197.62886 0 1674300 -197.62886 -197.62886 0.00717326 -0.0037190225 0.039767422 -0.01452862 -197.62886 0 1674400 -197.62886 -197.62886 0.0062423327 0.0058605755 0.0061478058 0.0067186168 -197.62886 0 1674500 -197.62886 -197.62886 0.00024618068 0.00034110298 0.00025441657 0.00014302249 -197.62886 0 1674563 -197.62886 -197.62886 5.9428727e-06 7.7121598e-06 4.8319268e-06 5.2845316e-06 -197.62886 0 Loop time of 14.4521 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 = -197.62822102 -197.628859448 -197.628859448 Force two-norm initial, final = 0.320828 3.83818e-08 Force max component initial, final = 0.278634 2.48013e-08 Final line search alpha, max atom move = 1 2.48013e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 90.78 Neigh | 0.30592 | 0.30592 | 0.30592 | 0.0 | 2.12 Comm | 0.28257 | 0.28257 | 0.28257 | 0.0 | 1.96 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.01 Other | | 0.7413 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23192 ave 23192 max 23192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23192 Ave neighs/atom = 199.931 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 : 1674563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674563 -197.60305 -197.60305 11.722131 -32.227412 2.7723697 64.621435 -197.60305 0 1674600 -197.60336 -197.60336 -2.9189822 -2.8840393 -1.9023411 -3.9705662 -197.60336 0 1674700 -197.60338 -197.60338 0.12402955 0.14145991 -0.028063765 0.25869249 -197.60338 0 1674800 -197.60338 -197.60338 0.069261134 -0.0038634675 0.056280409 0.15536646 -197.60338 0 1674900 -197.60338 -197.60338 0.0021919925 0.0039508854 0.0052488402 -0.0026237482 -197.60338 0 1675000 -197.60338 -197.60338 0.00078685963 0.0014613619 0.0007386175 0.00016059946 -197.60338 0 1675100 -197.60338 -197.60338 1.0760684e-06 1.0457658e-05 1.0299244e-05 -1.7528697e-05 -197.60338 0 1675200 -197.60338 -197.60338 2.6526962e-08 -2.8313999e-07 2.3468412e-08 3.3925246e-07 -197.60338 0 1675300 -197.60338 -197.60338 -1.1833195e-08 -2.0353796e-08 -1.1605189e-08 -3.5405994e-09 -197.60338 0 1675325 -197.60338 -197.60338 9.8247736e-10 1.9460104e-10 1.6123137e-09 1.1405173e-09 -197.60338 0 Loop time of 12.64 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.603046906 -197.603376423 -197.603376423 Force two-norm initial, final = 0.236116 7.63177e-12 Force max component initial, final = 0.207786 5.18453e-12 Final line search alpha, max atom move = 1 5.18453e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.661 | 11.661 | 11.661 | 0.0 | 92.25 Neigh | 0.24057 | 0.24057 | 0.24057 | 0.0 | 1.90 Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 1.36 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 0.5653 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1675325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675325 -197.58996 -197.58996 8.9478035 -24.786201 11.292081 40.33753 -197.58996 0 1675400 -197.59008 -197.59008 -1.4162526 -2.2448218 -2.2783627 0.27442683 -197.59008 0 1675500 -197.59009 -197.59009 -0.26101209 -0.38456393 -0.34398087 -0.054491468 -197.59009 0 1675600 -197.59009 -197.59009 0.31400549 0.37479417 0.44703039 0.1201919 -197.59009 0 1675700 -197.59009 -197.59009 0.0050228341 0.024272166 0.016597604 -0.025801267 -197.59009 0 1675800 -197.59009 -197.59009 0.0045229827 0.0030839875 0.0069226718 0.0035622887 -197.59009 0 1675900 -197.59009 -197.59009 0.00032665229 7.3347753e-05 0.0014784309 -0.00057182178 -197.59009 0 1676000 -197.59009 -197.59009 1.3771899e-07 -3.9902351e-07 6.2080024e-07 1.9138024e-07 -197.59009 0 1676100 -197.59009 -197.59009 1.3213964e-09 1.8131548e-08 1.4991608e-07 -1.6408343e-07 -197.59009 0 1676200 -197.59009 -197.59009 7.6552173e-11 3.1913152e-09 2.7617343e-09 -5.7233931e-09 -197.59009 0 1676209 -197.59009 -197.59009 1.5918816e-09 2.366235e-09 2.1554236e-09 2.5398608e-10 -197.59009 0 Loop time of 14.6542 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.589961756 -197.590085861 -197.590085861 Force two-norm initial, final = 0.158315 1.07711e-11 Force max component initial, final = 0.129715 7.6104e-12 Final line search alpha, max atom move = 1 7.6104e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.403 | 13.403 | 13.403 | 0.0 | 91.46 Neigh | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.01 Comm | 0.33997 | 0.33997 | 0.33997 | 0.0 | 2.32 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 0.7615 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1676209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676209 -197.58917 -197.58917 15.163821 6.2759234 6.5365145 32.679026 -197.58917 0 1676300 -197.58921 -197.58921 0.36350359 0.12451544 0.29789276 0.66810255 -197.58921 0 1676400 -197.58921 -197.58921 -0.160254 0.14509157 -0.12933002 -0.49652355 -197.58921 0 1676500 -197.58921 -197.58921 -0.23393837 -0.076617824 -0.22197768 -0.4032196 -197.58921 0 1676600 -197.58921 -197.58921 -0.016271615 -0.13567687 0.21771237 -0.13085034 -197.58921 0 1676700 -197.58921 -197.58921 -0.1543755 -0.26990085 -0.053530667 -0.13969497 -197.58921 0 1676800 -197.58921 -197.58921 0.030083212 0.047091093 -0.044292669 0.087451213 -197.58921 0 1676900 -197.58921 -197.58921 0.0026649465 -0.0052364111 0.022149764 -0.0089185132 -197.58921 0 1677000 -197.58921 -197.58921 -0.0078187745 -0.0082492437 -0.0057072768 -0.0094998029 -197.58921 0 1677100 -197.58921 -197.58921 -5.7671837e-06 2.637493e-05 5.4170412e-05 -9.7846893e-05 -197.58921 0 1677200 -197.58921 -197.58921 -8.0087755e-08 -1.6277437e-07 -6.2368252e-09 -7.1252065e-08 -197.58921 0 1677300 -197.58921 -197.58921 1.0538062e-08 1.1066008e-08 8.7466498e-09 1.1801528e-08 -197.58921 0 1677400 -197.58921 -197.58921 -1.561591e-09 3.3222538e-10 -3.7231873e-09 -1.2938112e-09 -197.58921 0 1677474 -197.58921 -197.58921 3.4448605e-10 -5.7601632e-11 -1.0507913e-09 2.1418511e-09 -197.58921 0 Loop time of 20.867 on 1 procs for 1265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.589171405 -197.589213236 -197.589213236 Force two-norm initial, final = 0.109363 7.76656e-12 Force max component initial, final = 0.105094 6.88824e-12 Final line search alpha, max atom move = 1 6.88824e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.136 | 19.136 | 19.136 | 0.0 | 91.70 Neigh | 0.21278 | 0.21278 | 0.21278 | 0.0 | 1.02 Comm | 0.4236 | 0.4236 | 0.4236 | 0.0 | 2.03 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0027144 | 0.0027144 | 0.0027144 | 0.0 | 0.01 Other | | 1.092 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1677474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677474 -197.60073 -197.60073 3.276418 16.903414 5.6311229 -12.705283 -197.60073 0 1677500 -197.60077 -197.60077 -5.3403228 -5.7207907 -5.994672 -4.3055059 -197.60077 0 1677600 -197.60077 -197.60077 -0.30676417 -0.33641594 -0.84286114 0.25898457 -197.60077 0 1677700 -197.60078 -197.60078 -1.2993178 -0.92517456 -1.3763732 -1.5964057 -197.60078 0 1677800 -197.60078 -197.60078 0.023208579 0.013527347 0.025907347 0.030191042 -197.60078 0 1677900 -197.60078 -197.60078 -0.0040418749 0.020659812 -0.037052878 0.0042674413 -197.60078 0 1678000 -197.60078 -197.60078 -8.0594428e-05 -0.0001197375 -3.5127529e-05 -8.6918259e-05 -197.60078 0 1678096 -197.60078 -197.60078 -1.2007074e-06 -2.0001213e-06 -1.465123e-06 -1.368779e-07 -197.60078 0 Loop time of 10.5455 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.600725438 -197.600777907 -197.600777907 Force two-norm initial, final = 0.0723801 2.21253e-08 Force max component initial, final = 0.0543659 6.43271e-09 Final line search alpha, max atom move = 1 6.43271e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3829 | 9.3829 | 9.3829 | 0.0 | 88.98 Neigh | 0.39737 | 0.39737 | 0.39737 | 0.0 | 3.77 Comm | 0.26409 | 0.26409 | 0.26409 | 0.0 | 2.50 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.01 Other | | 0.4997 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 199.448 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 : 1678096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678096 -197.62436 -197.62436 -2.4409509 34.155625 -0.4711655 -41.007312 -197.62436 0 1678100 -197.62451 -197.62451 6.5369194 14.184435 14.418953 -8.9926298 -197.62451 0 1678200 -197.62458 -197.62458 -0.44289168 -0.9145158 -0.5610986 0.14693935 -197.62458 0 1678300 -197.62458 -197.62458 0.39764167 0.20947054 0.59471695 0.38873751 -197.62458 0 1678400 -197.62458 -197.62458 -0.067210748 -0.08719697 -0.14512168 0.030686408 -197.62458 0 1678500 -197.62458 -197.62458 -0.02039603 -0.015913437 -0.022447483 -0.022827169 -197.62458 0 1678600 -197.62458 -197.62458 -0.0010576181 -0.00062810004 0.0015452937 -0.004090048 -197.62458 0 1678700 -197.62458 -197.62458 -0.00011075788 -5.1527143e-05 -2.6075489e-05 -0.000254671 -197.62458 0 1678701 -197.62458 -197.62458 0.00039694219 0.00022198835 0.00078121477 0.00018762347 -197.62458 0 Loop time of 10.3497 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 = -197.624364237 -197.624581439 -197.624581439 Force two-norm initial, final = 0.174992 2.82854e-06 Force max component initial, final = 0.131892 2.51265e-06 Final line search alpha, max atom move = 1 2.51265e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1153 | 9.1153 | 9.1153 | 0.0 | 88.07 Neigh | 0.46115 | 0.46115 | 0.46115 | 0.0 | 4.46 Comm | 0.26929 | 0.26929 | 0.26929 | 0.0 | 2.60 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.01 Other | | 0.5026 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22844 ave 22844 max 22844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22844 Ave neighs/atom = 196.931 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678701 -197.65828 -197.65828 -15.810671 36.020202 -0.30841475 -83.143801 -197.65828 0 1678800 -197.65882 -197.65882 1.9088019 3.4745717 2.467258 -0.21542397 -197.65882 0 1678900 -197.65884 -197.65884 -0.11003937 0.010786235 0.010108319 -0.35101268 -197.65884 0 1679000 -197.65884 -197.65884 -0.16302517 -0.18440934 -0.24972343 -0.054942748 -197.65884 0 1679100 -197.65884 -197.65884 -0.014463263 -0.0026437522 -0.14850312 0.10775709 -197.65884 0 1679200 -197.65884 -197.65884 0.0055867913 0.005363812 0.0063814693 0.0050150926 -197.65884 0 1679300 -197.65884 -197.65884 -7.4832306e-05 -2.570908e-05 7.7390215e-06 -0.00020652686 -197.65884 0 1679400 -197.65884 -197.65884 4.3539304e-08 -1.0179213e-07 8.8880169e-09 2.2352203e-07 -197.65884 0 1679449 -197.65884 -197.65884 2.0841714e-07 6.2574094e-08 1.557919e-07 4.0688543e-07 -197.65884 0 Loop time of 13.0398 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.658282438 -197.658838192 -197.658838192 Force two-norm initial, final = 0.296191 2.54426e-09 Force max component initial, final = 0.267407 1.30872e-09 Final line search alpha, max atom move = 1 1.30872e-09 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 85.25 Neigh | 0.77794 | 0.77794 | 0.77794 | 0.0 | 5.97 Comm | 0.22327 | 0.22327 | 0.22327 | 0.0 | 1.71 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.01 Other | | 0.9199 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 Neighbor list builds = 166 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679449 -197.70166 -197.70166 -19.608827 47.461281 0.39210552 -106.67987 -197.70166 0 1679500 -197.70256 -197.70256 -5.8695558 -14.790841 -3.169399 0.35157286 -197.70256 0 1679600 -197.7026 -197.7026 0.22720852 -0.87692774 0.46690289 1.0916504 -197.7026 0 1679700 -197.7026 -197.7026 -0.16408541 -0.5177466 -0.16040497 0.18589533 -197.7026 0 1679800 -197.7026 -197.7026 -0.0034533764 -0.0080946547 -0.00095511093 -0.0013103637 -197.7026 0 1679900 -197.7026 -197.7026 -3.2691226e-05 0.0025401084 -0.0018475973 -0.00079058486 -197.7026 0 1680000 -197.7026 -197.7026 -1.454477e-05 -3.742985e-05 2.001418e-05 -2.6218639e-05 -197.7026 0 1680100 -197.7026 -197.7026 -2.0862222e-08 -4.0013068e-07 1.6819783e-07 1.6934618e-07 -197.7026 0 1680117 -197.7026 -197.7026 2.7217118e-08 3.0625613e-08 2.9893024e-08 2.1132716e-08 -197.7026 0 Loop time of 11.4268 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.701662087 -197.702600844 -197.702600844 Force two-norm initial, final = 0.381696 2.10715e-10 Force max component initial, final = 0.343059 9.8454e-11 Final line search alpha, max atom move = 1 9.8454e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9817 | 9.9817 | 9.9817 | 0.0 | 87.35 Neigh | 0.48053 | 0.48053 | 0.48053 | 0.0 | 4.21 Comm | 0.215 | 0.215 | 0.215 | 0.0 | 1.88 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.19 Other | | 0.7276 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23164 ave 23164 max 23164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23164 Ave neighs/atom = 199.69 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 : 1680117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680117 -197.75345 -197.75345 -31.971427 54.914391 -8.715871 -142.1128 -197.75345 0 1680200 -197.75499 -197.75499 -8.9900108 -17.085407 -3.2035909 -6.6810345 -197.75499 0 1680300 -197.75502 -197.75502 0.51447144 1.0882697 1.1445194 -0.68937471 -197.75502 0 1680400 -197.75502 -197.75502 -0.2262281 -0.15757881 -0.10820356 -0.41290194 -197.75502 0 1680500 -197.75502 -197.75502 0.29778282 0.65381919 0.29754847 -0.05801921 -197.75502 0 1680600 -197.75502 -197.75502 0.018560119 0.0028199135 0.020946189 0.031914253 -197.75502 0 1680700 -197.75502 -197.75502 -0.0016876538 -0.0021368232 -0.0016939979 -0.0012321404 -197.75502 0 1680800 -197.75502 -197.75502 1.5366599e-05 0.00019510132 -2.4672802e-05 -0.00012432873 -197.75502 0 1680843 -197.75502 -197.75502 2.1185574e-07 -6.0430081e-07 1.1215984e-06 1.1826959e-07 -197.75502 0 Loop time of 12.3806 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.753454377 -197.755020372 -197.755020372 Force two-norm initial, final = 0.497874 2.47123e-07 Force max component initial, final = 0.456932 5.67469e-08 Final line search alpha, max atom move = 1 5.67469e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.062 | 11.062 | 11.062 | 0.0 | 89.35 Neigh | 0.5011 | 0.5011 | 0.5011 | 0.0 | 4.05 Comm | 0.16113 | 0.16113 | 0.16113 | 0.0 | 1.30 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.6544 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680843 -197.81308 -197.81308 -32.081584 63.413697 2.5048683 -162.16332 -197.81308 0 1680900 -197.81517 -197.81517 -0.22678274 -2.3597382 0.61246437 1.0669256 -197.81517 0 1681000 -197.81527 -197.81527 0.77309788 0.29225734 1.3123503 0.71468603 -197.81527 0 1681100 -197.81528 -197.81528 0.075385336 0.1250189 0.021030217 0.080106891 -197.81528 0 1681200 -197.81528 -197.81528 -0.0087200713 0.21238982 -0.16134208 -0.077207952 -197.81528 0 1681300 -197.81528 -197.81528 0.0075648787 -0.027492961 0.050795187 -0.00060758967 -197.81528 0 1681400 -197.81528 -197.81528 -4.9936469e-05 -0.00016785669 -0.00040897377 0.00042702105 -197.81528 0 1681500 -197.81528 -197.81528 -5.47792e-08 1.6656225e-07 -1.1864197e-07 -2.1225788e-07 -197.81528 0 1681600 -197.81528 -197.81528 -7.5903936e-09 -3.4653464e-07 3.7136708e-07 -4.7603619e-08 -197.81528 0 1681700 -197.81528 -197.81528 -1.1070102e-09 -4.3851504e-09 -1.7061335e-09 2.7702535e-09 -197.81528 0 1681800 -197.81528 -197.81528 -1.4351644e-09 -4.7043497e-10 -2.7019284e-09 -1.1331299e-09 -197.81528 0 1681809 -197.81528 -197.81528 5.6186546e-10 -2.796453e-10 -3.5046398e-10 2.3157057e-09 -197.81528 0 Loop time of 16.596 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.813081218 -197.81528127 -197.81528127 Force two-norm initial, final = 0.567744 7.69891e-12 Force max component initial, final = 0.521254 7.44486e-12 Final line search alpha, max atom move = 1 7.44486e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.533 | 14.533 | 14.533 | 0.0 | 87.57 Neigh | 0.74698 | 0.74698 | 0.74698 | 0.0 | 4.50 Comm | 0.45331 | 0.45331 | 0.45331 | 0.0 | 2.73 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.018316 | 0.018316 | 0.018316 | 0.0 | 0.11 Other | | 0.8439 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23212 ave 23212 max 23212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23212 Ave neighs/atom = 200.103 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681809 -197.87898 -197.87898 -34.569342 57.879667 -0.20308493 -161.38461 -197.87898 0 1681900 -197.88106 -197.88106 -11.890202 -21.525025 -9.7652855 -4.3802965 -197.88106 0 1682000 -197.88116 -197.88116 0.60086312 1.8458097 2.8350232 -2.8782436 -197.88116 0 1682100 -197.88118 -197.88118 -0.79148848 -1.0063704 -0.911066 -0.45702901 -197.88118 0 1682200 -197.88119 -197.88119 0.32663308 0.29281214 0.58216379 0.10492332 -197.88119 0 1682300 -197.88119 -197.88119 -0.15577831 -0.21482689 -0.22324204 -0.029266006 -197.88119 0 1682400 -197.88119 -197.88119 -0.16042032 -0.23630318 -0.24290162 -0.0020561498 -197.88119 0 1682500 -197.88119 -197.88119 -0.14313982 -0.2218495 -0.22420119 0.016631234 -197.88119 0 1682600 -197.88119 -197.88119 0.010468071 0.062143838 0.045145173 -0.075884798 -197.88119 0 1682700 -197.88119 -197.88119 0.0002375246 0.028186996 -0.035010062 0.0075356404 -197.88119 0 1682800 -197.88119 -197.88119 -0.00086947026 -0.0045187113 -0.0051568739 0.0070671744 -197.88119 0 1682900 -197.88119 -197.88119 9.4567412e-05 0.00078200132 0.002055292 -0.0025535911 -197.88119 0 1682991 -197.88119 -197.88119 -2.9678608e-05 -2.8578675e-05 -2.5842752e-05 -3.4614397e-05 -197.88119 0 Loop time of 20.975 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.878981446 -197.881186332 -197.881186332 Force two-norm initial, final = 0.560361 1.79783e-07 Force max component initial, final = 0.518584 1.11246e-07 Final line search alpha, max atom move = 1 1.11246e-07 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.934 | 17.934 | 17.934 | 0.0 | 85.50 Neigh | 1.6818 | 1.6818 | 1.6818 | 0.0 | 8.02 Comm | 0.36161 | 0.36161 | 0.36161 | 0.0 | 1.72 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.022699 | 0.022699 | 0.022699 | 0.0 | 0.11 Other | | 0.975 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23385 ave 23385 max 23385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23385 Ave neighs/atom = 201.595 Neighbor list builds = 343 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682991 -197.94714 -197.94714 -41.468549 52.092798 4.5202888 -181.01873 -197.94714 0 1683000 -197.94874 -197.94874 -15.645034 30.232664 -44.825319 -32.342448 -197.94874 0 1683100 -197.94964 -197.94964 5.2644326 6.4963683 -1.3713633 10.668293 -197.94964 0 1683200 -197.94969 -197.94969 0.21328759 0.10266691 0.19169409 0.34550176 -197.94969 0 1683300 -197.94969 -197.94969 0.18009447 0.16743078 0.24673437 0.12611827 -197.94969 0 1683400 -197.94969 -197.94969 -0.062062187 -0.014216653 -0.27978939 0.10781948 -197.94969 0 1683500 -197.94969 -197.94969 -0.0012140963 0.000949321 0.011432061 -0.016023671 -197.94969 0 1683600 -197.94969 -197.94969 -0.0026044401 -0.012885965 -0.0064746688 0.011547314 -197.94969 0 1683700 -197.94969 -197.94969 0.0014807966 -0.019863842 0.016595801 0.0077104314 -197.94969 0 1683800 -197.94969 -197.94969 0.0071334703 0.009662913 0.0065957713 0.0051417268 -197.94969 0 1683900 -197.94969 -197.94969 5.7132571e-05 -2.154538e-05 -3.2760426e-05 0.00022570352 -197.94969 0 1683994 -197.94969 -197.94969 1.6017637e-05 1.4582953e-05 -2.1276283e-06 3.5597587e-05 -197.94969 0 Loop time of 17.1588 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.94714073 -197.949690635 -197.949690635 Force two-norm initial, final = 0.614584 1.26305e-07 Force max component initial, final = 0.581525 1.14377e-07 Final line search alpha, max atom move = 1 1.14377e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 88.46 Neigh | 0.80022 | 0.80022 | 0.80022 | 0.0 | 4.66 Comm | 0.19432 | 0.19432 | 0.19432 | 0.0 | 1.13 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 0.9829 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683994 -198.01463 -198.01463 -37.806128 52.392176 9.5063716 -175.31693 -198.01463 0 1684000 -198.01612 -198.01612 -4.8750022 -0.21962518 -26.297815 11.892433 -198.01612 0 1684100 -198.01703 -198.01703 5.3171484 -0.36666074 7.2903961 9.02771 -198.01703 0 1684200 -198.01707 -198.01707 -0.3435714 -0.15008122 -0.19945344 -0.68117954 -198.01707 0 1684300 -198.01707 -198.01707 -0.21557317 0.38498692 -0.355269 -0.67643745 -198.01707 0 1684400 -198.01707 -198.01707 0.054135715 0.3068133 0.066522447 -0.21092861 -198.01707 0 1684500 -198.01707 -198.01707 0.01162621 0.093870993 0.046145585 -0.10513795 -198.01707 0 1684575 -198.01707 -198.01707 0.0029938588 0.0062827658 0.00015992407 0.0025388865 -198.01707 0 Loop time of 10.2799 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.014632069 -198.01707204 -198.01707204 Force two-norm initial, final = 0.597489 2.71908e-05 Force max component initial, final = 0.56303 2.01665e-05 Final line search alpha, max atom move = 1 2.01665e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7463 | 8.7463 | 8.7463 | 0.0 | 85.08 Neigh | 0.7056 | 0.7056 | 0.7056 | 0.0 | 6.86 Comm | 0.27569 | 0.27569 | 0.27569 | 0.0 | 2.68 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.01 Other | | 0.5508 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 165 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 : 1684575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684575 -198.07687 -198.07687 -26.204962 50.246306 19.35936 -148.22055 -198.07687 0 1684600 -198.07863 -198.07863 0.8628696 5.6397861 0.33729291 -3.3884702 -198.07863 0 1684700 -198.07888 -198.07888 1.9520351 -1.1863827 -0.63063335 7.6731214 -198.07888 0 1684800 -198.07889 -198.07889 -0.21395364 -0.13377328 -0.84335222 0.33526458 -198.07889 0 1684900 -198.07889 -198.07889 1.4990405 0.71964964 1.709978 2.0674939 -198.07889 0 1685000 -198.07889 -198.07889 -0.31813056 -0.099643852 -0.46033922 -0.39440862 -198.07889 0 1685091 -198.07889 -198.07889 0.0022333273 0.0076592228 0.010231357 -0.011190598 -198.07889 0 Loop time of 8.9666 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.076873774 -198.078892908 -198.078892908 Force two-norm initial, final = 0.515054 5.96162e-05 Force max component initial, final = 0.475883 3.59379e-05 Final line search alpha, max atom move = 1 3.59379e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8302 | 7.8302 | 7.8302 | 0.0 | 87.33 Neigh | 0.4764 | 0.4764 | 0.4764 | 0.0 | 5.31 Comm | 0.17056 | 0.17056 | 0.17056 | 0.0 | 1.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.01 Other | | 0.4882 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 101 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 : 1685091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685091 -198.12996 -198.12996 -16.289154 37.214157 26.232137 -112.31376 -198.12996 0 1685100 -198.1308 -198.1308 -29.150972 -16.266739 -35.237825 -35.948354 -198.1308 0 1685200 -198.13122 -198.13122 -0.76454001 -1.9240805 -2.0858053 1.7162658 -198.13122 0 1685300 -198.13127 -198.13127 -0.24588329 0.19542713 0.073114821 -1.0061918 -198.13127 0 1685400 -198.13128 -198.13128 0.0037446626 -0.042154484 0.063655859 -0.010267387 -198.13128 0 1685500 -198.13128 -198.13128 0.043670225 -0.074939785 0.0075143892 0.19843607 -198.13128 0 1685600 -198.13128 -198.13128 -0.0036092997 0.012034196 -0.014773064 -0.0080890309 -198.13128 0 1685700 -198.13128 -198.13128 -0.00045162609 -0.00021586663 -0.00075436558 -0.00038464606 -198.13128 0 1685780 -198.13128 -198.13128 1.6760728e-06 2.4122123e-05 -8.9875663e-07 -1.8195148e-05 -198.13128 0 Loop time of 12.6905 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129964183 -198.131276033 -198.131276033 Force two-norm initial, final = 0.396842 1.15225e-07 Force max component initial, final = 0.360525 7.74073e-08 Final line search alpha, max atom move = 1 7.74073e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 82.00 Neigh | 1.4497 | 1.4497 | 1.4497 | 0.0 | 11.42 Comm | 0.38672 | 0.38672 | 0.38672 | 0.0 | 3.05 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.01 Other | | 0.4459 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 284 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685780 -198.16955 -198.16955 -10.597764 17.584931 32.589451 -81.967673 -198.16955 0 1685800 -198.17011 -198.17011 -5.4697403 -4.4335267 -10.277024 -1.6986705 -198.17011 0 1685900 -198.17023 -198.17023 1.0618738 -0.59602383 -1.5867581 5.3684033 -198.17023 0 1686000 -198.17026 -198.17026 -1.9860791 -1.711321 -1.8726177 -2.3742985 -198.17026 0 1686100 -198.17027 -198.17027 -0.03213627 -0.12802624 -0.1208494 0.15246683 -198.17027 0 1686200 -198.17027 -198.17027 0.030450418 0.13843475 0.12786891 -0.1749524 -198.17027 0 1686300 -198.17027 -198.17027 -0.071349636 -0.066591812 -0.098968012 -0.048489086 -198.17027 0 1686400 -198.17027 -198.17027 -0.0096846788 -0.015352876 -0.010681794 -0.003019366 -198.17027 0 1686500 -198.17027 -198.17027 -0.00028558013 0.0021900742 0.0025948713 -0.0056416859 -198.17027 0 1686600 -198.17027 -198.17027 6.6383224e-07 5.0491163e-07 -2.7669501e-07 1.7632801e-06 -198.17027 0 1686700 -198.17027 -198.17027 4.8265909e-08 6.7766549e-08 2.0112298e-08 5.6918881e-08 -198.17027 0 1686732 -198.17027 -198.17027 6.965979e-07 9.3808164e-07 5.4833175e-07 6.033803e-07 -198.17027 0 Loop time of 17.617 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169549457 -198.170271093 -198.170271093 Force two-norm initial, final = 0.294541 3.99306e-09 Force max component initial, final = 0.263075 3.01014e-09 Final line search alpha, max atom move = 1 3.01014e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.268 | 14.268 | 14.268 | 0.0 | 80.99 Neigh | 1.8033 | 1.8033 | 1.8033 | 0.0 | 10.24 Comm | 0.38324 | 0.38324 | 0.38324 | 0.0 | 2.18 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.13 Other | | 1.139 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 398 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686732 -198.1934 -198.1934 -10.125117 -13.089545 40.159179 -57.444986 -198.1934 0 1686800 -198.1937 -198.1937 -1.5079422 -1.2021885 -1.1534232 -2.1682149 -198.1937 0 1686900 -198.19371 -198.19371 1.4874478 1.9206088 1.9602232 0.58151143 -198.19371 0 1687000 -198.19371 -198.19371 0.38325058 -0.34182816 0.16796506 1.3236149 -198.19371 0 1687100 -198.19371 -198.19371 0.014053535 -0.19941532 0.20481206 0.036763866 -198.19371 0 1687200 -198.19371 -198.19371 0.0032254282 0.10186964 -0.092247444 5.4085057e-05 -198.19371 0 1687300 -198.19371 -198.19371 0.027748509 0.066256332 0.01871766 -0.0017284651 -198.19371 0 1687400 -198.19371 -198.19371 0.039584742 0.028359251 0.056184353 0.034210623 -198.19371 0 1687500 -198.19371 -198.19371 -0.0001420174 -0.003275223 -0.0036466907 0.0064958615 -198.19371 0 1687600 -198.19371 -198.19371 -9.3957691e-05 0.00072385563 -0.0018547488 0.0008490201 -198.19371 0 1687700 -198.19371 -198.19371 -3.0643258e-06 3.3815513e-05 -2.985403e-05 -1.3154461e-05 -198.19371 0 1687800 -198.19371 -198.19371 3.8400816e-08 -5.1270863e-07 1.7655607e-07 4.51355e-07 -198.19371 0 1687900 -198.19371 -198.19371 -3.0375414e-08 -2.1573989e-08 -4.9535897e-08 -2.0016355e-08 -198.19371 0 1687953 -198.19371 -198.19371 2.684864e-09 -2.2363566e-10 5.4588133e-09 2.8194145e-09 -198.19371 0 Loop time of 20.3642 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193397747 -198.193710928 -198.193710928 Force two-norm initial, final = 0.231622 1.98188e-11 Force max component initial, final = 0.184349 1.75142e-11 Final line search alpha, max atom move = 1 1.75142e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.588 | 18.588 | 18.588 | 0.0 | 91.28 Neigh | 0.21138 | 0.21138 | 0.21138 | 0.0 | 1.04 Comm | 0.40611 | 0.40611 | 0.40611 | 0.0 | 1.99 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0025327 | 0.0025327 | 0.0025327 | 0.0 | 0.01 Other | | 1.156 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687953 -198.20083 -198.20083 -15.452206 -48.807651 25.928249 -23.477216 -198.20083 0 1688000 -198.20091 -198.20091 0.27648012 0.34146169 0.75277084 -0.26479218 -198.20091 0 1688100 -198.20091 -198.20091 0.31572864 0.051127042 0.54014118 0.3559177 -198.20091 0 1688200 -198.20091 -198.20091 0.30318227 0.1441156 0.29505659 0.47037462 -198.20091 0 1688300 -198.20091 -198.20091 0.28942669 0.039839095 0.37269754 0.45574345 -198.20091 0 1688400 -198.20091 -198.20091 0.10150693 0.07078965 0.093399826 0.14033131 -198.20091 0 1688500 -198.20091 -198.20091 -0.00059088518 -0.0014303794 -0.00097375124 0.00063147506 -198.20091 0 1688538 -198.20091 -198.20091 -5.5765803e-06 -1.0752034e-05 -1.7023361e-05 1.1045654e-05 -198.20091 0 Loop time of 9.69587 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.200832945 -198.200911993 -198.200911993 Force two-norm initial, final = 0.19325 1.97015e-07 Force max component initial, final = 0.156615 5.46117e-08 Final line search alpha, max atom move = 1 5.46117e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7439 | 8.7439 | 8.7439 | 0.0 | 90.18 Neigh | 0.1162 | 0.1162 | 0.1162 | 0.0 | 1.20 Comm | 0.18095 | 0.18095 | 0.18095 | 0.0 | 1.87 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.01 Other | | 0.6533 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1688538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688538 -198.19245 -198.19245 -2.7564827 -52.627425 25.991603 18.366374 -198.19245 0 1688600 -198.19251 -198.19251 -0.72334939 -0.80700877 1.5781611 -2.9412005 -198.19251 0 1688700 -198.19252 -198.19252 -0.62158274 -0.85251474 -0.14177571 -0.87045775 -198.19252 0 1688800 -198.19252 -198.19252 -0.22997862 -0.25160108 -0.22921896 -0.20911581 -198.19252 0 1688900 -198.19252 -198.19252 -0.0040668155 -0.00059060737 -0.01187775 0.00026791098 -198.19252 0 1689000 -198.19252 -198.19252 0.0048601095 -0.03923315 -0.051496109 0.10530959 -198.19252 0 1689100 -198.19252 -198.19252 -0.0014204261 -0.0089340935 0.0088476206 -0.0041748054 -198.19252 0 1689200 -198.19252 -198.19252 0.003883992 0.022810373 -0.017668139 0.0065097418 -198.19252 0 1689300 -198.19252 -198.19252 -0.00079563886 -0.0010438617 0.00050825525 -0.0018513102 -198.19252 0 1689400 -198.19252 -198.19252 -5.8325848e-08 4.3086709e-07 7.6165552e-07 -1.3675001e-06 -198.19252 0 1689426 -198.19252 -198.19252 -5.4388441e-07 1.1002177e-06 -7.3386135e-08 -2.6584848e-06 -198.19252 0 Loop time of 14.7365 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192448281 -198.192516973 -198.192516973 Force two-norm initial, final = 0.197871 1.02117e-08 Force max component initial, final = 0.168856 8.52911e-09 Final line search alpha, max atom move = 1 8.52911e-09 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.533 | 13.533 | 13.533 | 0.0 | 91.83 Neigh | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.85 Comm | 0.31867 | 0.31867 | 0.31867 | 0.0 | 2.16 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.042527 | 0.042527 | 0.042527 | 0.0 | 0.29 Other | | 0.7166 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23298 ave 23298 max 23298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23298 Ave neighs/atom = 200.845 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 : 1689426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689426 -198.17025 -198.17025 9.4391976 -66.752373 44.546007 50.523959 -198.17025 0 1689500 -198.17054 -198.17054 1.6500001 0.57062606 2.8389501 1.5404241 -198.17054 0 1689600 -198.17055 -198.17055 -0.93615572 -0.94422764 -1.1584345 -0.70580506 -198.17055 0 1689700 -198.17055 -198.17055 -0.055815744 -0.32099807 -0.32641562 0.47996646 -198.17055 0 1689800 -198.17055 -198.17055 0.28167256 0.028171136 0.084846936 0.73199961 -198.17055 0 1689900 -198.17055 -198.17055 0.035040194 -0.054888956 0.073543581 0.086465956 -198.17055 0 1690000 -198.17055 -198.17055 0.00032804742 -0.00070471608 0.0002927868 0.0013960716 -198.17055 0 1690025 -198.17055 -198.17055 0.0039008382 0.0019289872 0.011097788 -0.0013242608 -198.17055 0 Loop time of 10.0588 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170253644 -198.170552334 -198.170552334 Force two-norm initial, final = 0.306284 3.6516e-05 Force max component initial, final = 0.214173 3.56014e-05 Final line search alpha, max atom move = 1 3.56014e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0526 | 9.0526 | 9.0526 | 0.0 | 90.00 Neigh | 0.26763 | 0.26763 | 0.26763 | 0.0 | 2.66 Comm | 0.15512 | 0.15512 | 0.15512 | 0.0 | 1.54 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.01 Other | | 0.582 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23256 ave 23256 max 23256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23256 Ave neighs/atom = 200.483 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 : 1690025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690025 -198.13823 -198.13823 7.9702616 -87.516446 44.704049 66.723182 -198.13823 0 1690100 -198.13873 -198.13873 1.2545347 0.88845765 0.63155458 2.2435919 -198.13873 0 1690200 -198.13874 -198.13874 0.16244245 0.082514866 0.042090686 0.3627218 -198.13874 0 1690300 -198.13874 -198.13874 -0.12514614 -0.074728213 -0.55047402 0.24976383 -198.13874 0 1690400 -198.13875 -198.13875 0.028307177 -0.0046469965 0.15418563 -0.064617096 -198.13875 0 1690500 -198.13875 -198.13875 0.063631306 0.043580152 0.00025475431 0.14705901 -198.13875 0 1690600 -198.13875 -198.13875 0.028743651 -0.096479035 0.1151527 0.067557285 -198.13875 0 1690700 -198.13875 -198.13875 0.0098670223 0.030813054 -0.013690998 0.012479011 -198.13875 0 1690800 -198.13875 -198.13875 0.00079533041 0.00023712264 0.001654945 0.00049392363 -198.13875 0 1690900 -198.13875 -198.13875 3.2457735e-07 7.3977697e-07 3.5984805e-07 -1.2589298e-07 -198.13875 0 1690972 -198.13875 -198.13875 -7.0393978e-08 4.2656968e-07 -4.6285507e-07 -1.7489654e-07 -198.13875 0 Loop time of 15.8106 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138225332 -198.138745367 -198.138745367 Force two-norm initial, final = 0.384236 2.11993e-09 Force max component initial, final = 0.28081 1.48488e-09 Final line search alpha, max atom move = 1 1.48488e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.248 | 14.248 | 14.248 | 0.0 | 90.12 Neigh | 0.32491 | 0.32491 | 0.32491 | 0.0 | 2.06 Comm | 0.39694 | 0.39694 | 0.39694 | 0.0 | 2.51 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 0.01 Other | | 0.8385 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23252 ave 23252 max 23252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23252 Ave neighs/atom = 200.448 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 : 1690972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690972 -198.17036 -198.17036 -14.071851 1.887074 26.793103 -70.895729 -198.17036 0 1691000 -198.17076 -198.17076 2.6641295 -0.27898819 -1.0114095 9.2827861 -198.17076 0 1691100 -198.17083 -198.17083 0.38555633 -0.78529529 -1.2884929 3.2304572 -198.17083 0 1691200 -198.17084 -198.17084 -0.4744325 -0.85529357 -0.90696288 0.33895894 -198.17084 0 1691300 -198.17084 -198.17084 0.35907251 0.24553956 0.34697442 0.48470356 -198.17084 0 1691400 -198.17084 -198.17084 0.01309791 0.042848187 -0.18639994 0.18284548 -198.17084 0 1691500 -198.17084 -198.17084 -0.00022715696 0.00027441911 -0.00038934998 -0.00056654001 -198.17084 0 1691555 -198.17084 -198.17084 -2.6992384e-06 1.7026058e-05 -6.3352813e-05 3.822904e-05 -198.17084 0 Loop time of 10.6976 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170355919 -198.170838982 -198.170838982 Force two-norm initial, final = 0.24792 2.53958e-07 Force max component initial, final = 0.227492 2.03245e-07 Final line search alpha, max atom move = 1 2.03245e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9219 | 8.9219 | 8.9219 | 0.0 | 83.40 Neigh | 0.89026 | 0.89026 | 0.89026 | 0.0 | 8.32 Comm | 0.21401 | 0.21401 | 0.21401 | 0.0 | 2.00 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.037783 | 0.037783 | 0.037783 | 0.0 | 0.35 Other | | 0.6335 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23266 ave 23266 max 23266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23266 Ave neighs/atom = 200.569 Neighbor list builds = 212 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691555 -198.13701 -198.13701 8.7353779 -92.583382 48.99418 69.795336 -198.13701 0 1691600 -198.13754 -198.13754 0.90808804 -0.44712147 -0.50047092 3.6718565 -198.13754 0 1691700 -198.13757 -198.13757 2.5877311 5.0490739 4.3361478 -1.6220284 -198.13757 0 1691800 -198.13758 -198.13758 0.04742239 0.17097564 0.20527695 -0.23398542 -198.13758 0 1691900 -198.13758 -198.13758 -0.20731709 0.0025745408 -0.10625258 -0.51827323 -198.13758 0 1692000 -198.13758 -198.13758 -0.0041073384 -0.0024822999 -0.011359819 0.0015201035 -198.13758 0 1692100 -198.13758 -198.13758 2.6479876e-05 -0.00027374448 0.00077957651 -0.00042639241 -198.13758 0 1692200 -198.13758 -198.13758 -5.532307e-05 -4.314339e-05 -0.00013617506 1.3349239e-05 -198.13758 0 1692261 -198.13758 -198.13758 -8.9090096e-09 -4.8859315e-09 -1.08283e-07 8.64419e-08 -198.13758 0 Loop time of 12.6664 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.137014737 -198.137580516 -198.137580516 Force two-norm initial, final = 0.407031 1.97425e-08 Force max component initial, final = 0.297057 5.21696e-09 Final line search alpha, max atom move = 0.5 2.60848e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 84.37 Neigh | 1.0483 | 1.0483 | 1.0483 | 0.0 | 8.28 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 1.48 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.01 Other | | 0.7423 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23248 ave 23248 max 23248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23248 Ave neighs/atom = 200.414 Neighbor list builds = 210 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692261 -198.10117 -198.10117 19.103825 -71.80656 46.261402 82.856632 -198.10117 0 1692300 -198.10179 -198.10179 -5.0578818 -17.827553 4.3254015 -1.671494 -198.10179 0 1692400 -198.10183 -198.10183 -0.47283235 -0.45502968 0.092019012 -1.0554864 -198.10183 0 1692500 -198.10184 -198.10184 1.4905902 1.4384803 1.7615115 1.2717789 -198.10184 0 1692600 -198.10184 -198.10184 -0.051278456 -0.060336689 -0.063841447 -0.029657233 -198.10184 0 1692700 -198.10184 -198.10184 -0.033339727 -0.0691956 -0.0081408115 -0.02268277 -198.10184 0 1692794 -198.10184 -198.10184 0.0012543488 0.0060745757 0.0049458041 -0.0072573333 -198.10184 0 Loop time of 9.56912 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.101170327 -198.10183819 -198.10183819 Force two-norm initial, final = 0.385917 3.44945e-05 Force max component initial, final = 0.265864 2.32843e-05 Final line search alpha, max atom move = 1 2.32843e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1545 | 8.1545 | 8.1545 | 0.0 | 85.22 Neigh | 0.69922 | 0.69922 | 0.69922 | 0.0 | 7.31 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 1.53 Output | 0.016386 | 0.016386 | 0.016386 | 0.0 | 0.17 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.22 Other | | 0.5307 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23244 ave 23244 max 23244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23244 Ave neighs/atom = 200.379 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692794 -198.06689 -198.06689 30.609367 -49.947125 48.658953 93.116273 -198.06689 0 1692800 -198.06734 -198.06734 9.0737315 4.6123743 12.719851 9.8889693 -198.06734 0 1692900 -198.06758 -198.06758 -3.4897886 -3.4341303 -4.3843163 -2.6509192 -198.06758 0 1693000 -198.0676 -198.0676 -0.88015034 -1.8094393 -0.96695954 0.13594786 -198.0676 0 1693100 -198.06761 -198.06761 -0.24500083 -0.48429467 -0.37056007 0.11985224 -198.06761 0 1693200 -198.06761 -198.06761 0.32265687 0.043236901 0.51982356 0.40491016 -198.06761 0 1693300 -198.06761 -198.06761 -0.014471256 0.056011986 -0.026987545 -0.072438209 -198.06761 0 1693400 -198.06761 -198.06761 -0.0081853984 -0.012108034 -0.023887321 0.01143916 -198.06761 0 1693500 -198.06761 -198.06761 0.00047837807 0.00069799882 0.00054797839 0.000189157 -198.06761 0 1693600 -198.06761 -198.06761 1.0655175e-06 1.1392711e-06 1.3924602e-06 6.6482128e-07 -198.06761 0 1693700 -198.06761 -198.06761 7.8553103e-09 7.2927368e-08 -4.91573e-08 -2.0413725e-10 -198.06761 0 1693800 -198.06761 -198.06761 1.8328198e-09 9.5217401e-09 3.1460739e-09 -7.1693547e-09 -198.06761 0 1693900 -198.06761 -198.06761 3.2744076e-11 -1.0088461e-10 7.4550566e-12 1.9166178e-10 -198.06761 0 1693958 -198.06761 -198.06761 4.0343421e-11 4.9871972e-12 -2.8518915e-10 4.0123222e-10 -198.06761 0 Loop time of 20.283 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.066894482 -198.067607981 -198.067607981 Force two-norm initial, final = 0.37751 1.69417e-12 Force max component initial, final = 0.298821 1.28754e-12 Final line search alpha, max atom move = 1 1.28754e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.508 | 17.508 | 17.508 | 0.0 | 86.32 Neigh | 1.2256 | 1.2256 | 1.2256 | 0.0 | 6.04 Comm | 0.51327 | 0.51327 | 0.51327 | 0.0 | 2.53 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.10 Modify | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.01 Other | | 1.013 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23224 ave 23224 max 23224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23224 Ave neighs/atom = 200.207 Neighbor list builds = 244 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693958 -198.03728 -198.03728 25.599469 -45.116534 39.375157 82.539784 -198.03728 0 1694000 -198.03778 -198.03778 -1.1380665 -0.32515316 -3.2903571 0.20131093 -198.03778 0 1694100 -198.03783 -198.03783 -0.18038916 -0.098413587 0.57435522 -1.0171091 -198.03783 0 1694200 -198.03783 -198.03783 0.17399197 0.061782878 -0.010950391 0.47114341 -198.03783 0 1694300 -198.03783 -198.03783 -0.19981683 -0.26452906 -0.21820546 -0.11671596 -198.03783 0 1694400 -198.03783 -198.03783 -0.020015754 -0.011013684 -0.016110709 -0.032922868 -198.03783 0 1694500 -198.03783 -198.03783 -0.0016392858 -0.00081668643 -0.0014835603 -0.0026176107 -198.03783 0 1694600 -198.03783 -198.03783 -0.00093830401 0.0011426614 -0.00082791543 -0.0031296581 -198.03783 0 1694700 -198.03783 -198.03783 9.5858592e-05 0.0044986723 -0.0029373145 -0.0012737821 -198.03783 0 1694800 -198.03783 -198.03783 4.0538524e-05 3.6104251e-05 4.8970638e-05 3.6540682e-05 -198.03783 0 1694900 -198.03783 -198.03783 -2.9294142e-08 6.7692921e-09 -6.053775e-08 -3.4113969e-08 -198.03783 0 1695000 -198.03783 -198.03783 1.7770555e-09 6.6957784e-09 6.2782771e-09 -7.6428892e-09 -198.03783 0 1695100 -198.03783 -198.03783 1.4673535e-09 5.6602756e-10 1.4095712e-09 2.4264618e-09 -198.03783 0 1695103 -198.03783 -198.03783 -6.2272813e-10 -7.4351345e-10 -6.4044833e-10 -4.842226e-10 -198.03783 0 Loop time of 19.032 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.037277757 -198.037830265 -198.037830265 Force two-norm initial, final = 0.33094 8.57028e-12 Force max component initial, final = 0.264931 2.38733e-12 Final line search alpha, max atom move = 1 2.38733e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.223 | 17.223 | 17.223 | 0.0 | 90.50 Neigh | 0.45273 | 0.45273 | 0.45273 | 0.0 | 2.38 Comm | 0.44001 | 0.44001 | 0.44001 | 0.0 | 2.31 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0022738 | 0.0022738 | 0.0022738 | 0.0 | 0.01 Other | | 0.9131 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1695103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695103 -198.01457 -198.01457 7.3165408 -52.490661 20.789702 53.650581 -198.01457 0 1695200 -198.01484 -198.01484 -0.87289143 -1.3456818 -1.0920967 -0.1808958 -198.01484 0 1695300 -198.01484 -198.01484 0.061787916 0.12609096 0.13875116 -0.079478367 -198.01484 0 1695400 -198.01484 -198.01484 0.0019301257 -0.0097881223 -0.0071133969 0.022691896 -198.01484 0 1695500 -198.01484 -198.01484 -0.00050927693 0.0007817534 -0.0017643834 -0.00054520074 -198.01484 0 1695600 -198.01484 -198.01484 -1.1139968e-07 9.9633933e-07 9.8096148e-07 -2.3114998e-06 -198.01484 0 1695700 -198.01484 -198.01484 -2.2406462e-08 2.2785401e-08 -2.3027093e-08 -6.6977694e-08 -198.01484 0 1695784 -198.01484 -198.01484 3.2243541e-09 2.4772117e-09 7.7329508e-09 -5.3710015e-10 -198.01484 0 Loop time of 11.4732 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.01457122 -198.014839861 -198.014839861 Force two-norm initial, final = 0.252548 2.62477e-11 Force max component initial, final = 0.172233 2.48238e-11 Final line search alpha, max atom move = 1 2.48238e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 90.05 Neigh | 0.38068 | 0.38068 | 0.38068 | 0.0 | 3.32 Comm | 0.28696 | 0.28696 | 0.28696 | 0.0 | 2.50 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.01 Other | | 0.4723 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23208 ave 23208 max 23208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23208 Ave neighs/atom = 200.069 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 : 1695784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695784 -198.00079 -198.00079 17.958088 -18.74988 15.302028 57.322114 -198.00079 0 1695800 -198.00094 -198.00094 1.8132561 2.2070632 -0.10987489 3.3425799 -198.00094 0 1695900 -198.00097 -198.00097 -0.24631234 0.079789827 1.1085354 -1.9272623 -198.00097 0 1696000 -198.00098 -198.00098 0.14314972 0.71981384 0.4190205 -0.7093852 -198.00098 0 1696100 -198.00098 -198.00098 0.052229434 0.046142902 0.054260422 0.056284979 -198.00098 0 1696200 -198.00098 -198.00098 -4.182959e-05 0.15727966 -0.052095707 -0.10530944 -198.00098 0 1696300 -198.00098 -198.00098 -0.0014495824 -0.0042123391 0.0031273256 -0.0032637338 -198.00098 0 1696400 -198.00098 -198.00098 -6.7774647e-07 8.5173109e-06 -2.1781959e-07 -1.0332731e-05 -198.00098 0 1696500 -198.00098 -198.00098 -2.440254e-07 -3.7286721e-07 3.2428089e-08 -3.9163707e-07 -198.00098 0 1696512 -198.00098 -198.00098 1.6739597e-08 4.7207314e-07 -5.2361441e-07 1.0176006e-07 -198.00098 0 Loop time of 12.552 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.000794903 -198.000979896 -198.000979896 Force two-norm initial, final = 0.201389 2.51873e-09 Force max component initial, final = 0.184029 1.68116e-09 Final line search alpha, max atom move = 1 1.68116e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 89.70 Neigh | 0.50657 | 0.50657 | 0.50657 | 0.0 | 4.04 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 1.45 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017764 | 0.017764 | 0.017764 | 0.0 | 0.14 Other | | 0.5865 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1696512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696512 -197.99632 -197.99632 1.6172717 -13.771586 4.7956881 13.827713 -197.99632 0 1696600 -197.99634 -197.99634 0.14567389 0.39006715 -0.0031189415 0.050073459 -197.99634 0 1696700 -197.99634 -197.99634 0.18888517 0.10186797 0.19911852 0.26566902 -197.99634 0 1696800 -197.99634 -197.99634 -0.030835327 -0.040117459 0.0091073534 -0.061495876 -197.99634 0 1696900 -197.99634 -197.99634 5.6646315e-05 -3.485725e-06 5.036751e-05 0.00012305716 -197.99634 0 1697000 -197.99634 -197.99634 6.276785e-07 2.6849456e-06 -1.5656656e-06 7.6375541e-07 -197.99634 0 1697100 -197.99634 -197.99634 7.6024053e-10 4.3162857e-11 8.7426042e-10 1.3632983e-09 -197.99634 0 1697200 -197.99634 -197.99634 1.5733058e-09 -1.4595777e-09 2.7919292e-09 3.387566e-09 -197.99634 0 1697283 -197.99634 -197.99634 1.4849935e-10 3.0932178e-13 2.0752873e-10 2.3766001e-10 -197.99634 0 Loop time of 12.713 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.996317478 -197.996337948 -197.996337948 Force two-norm initial, final = 0.0652768 1.54808e-12 Force max component initial, final = 0.0443981 7.63059e-13 Final line search alpha, max atom move = 1 7.63059e-13 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 93.02 Neigh | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.85 Comm | 0.29225 | 0.29225 | 0.29225 | 0.0 | 2.30 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.042466 | 0.042466 | 0.042466 | 0.0 | 0.33 Other | | 0.4449 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23204 ave 23204 max 23204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23204 Ave neighs/atom = 200.034 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 : 1697283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697283 -198.00032 -198.00032 7.0734205 9.730503 -2.3918163 13.881575 -198.00032 0 1697300 -198.00034 -198.00034 0.28526267 -1.2277025 0.72114183 1.3623486 -198.00034 0 1697400 -198.00035 -198.00035 -0.41397829 -0.50320623 -0.04305089 -0.69567774 -198.00035 0 1697500 -198.00035 -198.00035 -0.30118133 -0.28910465 -0.31023149 -0.30420786 -198.00035 0 1697600 -198.00035 -198.00035 0.01812948 0.1133207 -0.0066572599 -0.052275002 -198.00035 0 1697700 -198.00035 -198.00035 0.023866909 -0.014154293 0.053838434 0.031916586 -198.00035 0 1697800 -198.00035 -198.00035 0.00010997748 0.00035816959 4.233469e-05 -7.0571844e-05 -198.00035 0 1697900 -198.00035 -198.00035 1.7246883e-05 1.3354588e-05 1.7069059e-05 2.1317001e-05 -198.00035 0 1697913 -198.00035 -198.00035 -6.9920914e-06 -3.1196773e-05 1.7634181e-05 -7.4136822e-06 -198.00035 0 Loop time of 10.4643 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.000322441 -198.000352948 -198.000352948 Force two-norm initial, final = 0.0554696 1.48116e-07 Force max component initial, final = 0.0445715 1.00169e-07 Final line search alpha, max atom move = 1 1.00169e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6139 | 9.6139 | 9.6139 | 0.0 | 91.87 Neigh | 0.17246 | 0.17246 | 0.17246 | 0.0 | 1.65 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 1.21 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.01 Other | | 0.5496 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1697913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697913 -198.01279 -198.01279 -5.5412767 12.823193 -15.745868 -13.701155 -198.01279 0 1698000 -198.01286 -198.01286 -0.3598515 0.017590179 -0.26033535 -0.83680933 -198.01286 0 1698100 -198.01286 -198.01286 0.045157357 -0.051770468 0.040107835 0.1471347 -198.01286 0 1698200 -198.01286 -198.01286 0.065523968 0.0082337142 0.15099996 0.037338227 -198.01286 0 1698300 -198.01286 -198.01286 -0.062351759 0.0017343637 -0.11535645 -0.073433195 -198.01286 0 1698400 -198.01286 -198.01286 -0.034148045 -0.047933984 -0.077178207 0.022668055 -198.01286 0 1698500 -198.01286 -198.01286 -0.023065372 -0.038233414 -0.022454791 -0.0085079102 -198.01286 0 1698600 -198.01286 -198.01286 -0.018711527 -0.051882967 0.014927813 -0.019179427 -198.01286 0 1698700 -198.01286 -198.01286 -0.00049582058 -4.2051899e-05 0.00070701594 -0.0021524258 -198.01286 0 1698800 -198.01286 -198.01286 -1.1735143e-05 -6.031847e-05 -1.8532945e-05 4.3645987e-05 -198.01286 0 1698900 -198.01286 -198.01286 -2.2739394e-07 -2.5797985e-07 2.359178e-07 -6.6011978e-07 -198.01286 0 1699000 -198.01286 -198.01286 -5.3851668e-09 -4.4411981e-08 7.5707213e-08 -4.7450733e-08 -198.01286 0 1699100 -198.01286 -198.01286 7.7032584e-09 9.4198252e-10 1.6317833e-08 5.8499597e-09 -198.01286 0 1699187 -198.01286 -198.01286 -6.0492535e-09 -5.116926e-09 9.7318404e-10 -1.4004019e-08 -198.01286 0 Loop time of 21.0764 on 1 procs for 1274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.012794588 -198.012858032 -198.012858032 Force two-norm initial, final = 0.0810833 4.86309e-11 Force max component initial, final = 0.0505596 4.49662e-11 Final line search alpha, max atom move = 1 4.49662e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.556 | 19.556 | 19.556 | 0.0 | 92.78 Neigh | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.58 Comm | 0.23997 | 0.23997 | 0.23997 | 0.0 | 1.14 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.022953 | 0.022953 | 0.022953 | 0.0 | 0.11 Other | | 1.136 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 199.862 Neighbor list builds = 29 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 : 1699187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699187 -198.03427 -198.03427 -12.865335 38.820637 -24.594466 -52.822177 -198.03427 0 1699200 -198.03445 -198.03445 3.8878011 6.7734571 4.4655801 0.42436603 -198.03445 0 1699300 -198.03451 -198.03451 0.81339998 1.3686036 0.41028451 0.66131186 -198.03451 0 1699400 -198.03451 -198.03451 0.0023912706 -0.0020398919 0.013524242 -0.0043105386 -198.03451 0 1699500 -198.03451 -198.03451 -0.0024170326 -0.023582787 0.0044409723 0.011890717 -198.03451 0 1699600 -198.03451 -198.03451 -0.0013721973 -0.001350321 -0.001981954 -0.00078431701 -198.03451 0 1699658 -198.03451 -198.03451 -8.5242669e-05 -0.00067892861 -4.8324243e-05 0.00047152485 -198.03451 0 Loop time of 8.0364 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034270918 -198.034512667 -198.034512667 Force two-norm initial, final = 0.227142 2.84747e-06 Force max component initial, final = 0.169604 2.17942e-06 Final line search alpha, max atom move = 1 2.17942e-06 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9633 | 6.9633 | 6.9633 | 0.0 | 86.65 Neigh | 0.33973 | 0.33973 | 0.33973 | 0.0 | 4.23 Comm | 0.14605 | 0.14605 | 0.14605 | 0.0 | 1.82 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.26 Other | | 0.5659 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23200 ave 23200 max 23200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23200 Ave neighs/atom = 200 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 : 1699658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699658 -198.06282 -198.06282 -12.930149 52.593243 -28.287963 -63.095729 -198.06282 0 1699700 -198.06321 -198.06321 2.2811946 0.28886969 4.1821585 2.3725557 -198.06321 0 1699800 -198.06325 -198.06325 -1.1571638 -0.51234482 -1.5935673 -1.3655793 -198.06325 0 1699900 -198.06326 -198.06326 0.0775226 -0.27900646 0.051693275 0.45988098 -198.06326 0 1700000 -198.06327 -198.06327 -0.14705416 -1.2821165 0.0034116474 0.83754242 -198.06327 0 1700100 -198.06327 -198.06327 0.33911615 0.34892193 0.18898759 0.47943893 -198.06327 0 1700200 -198.06327 -198.06327 0.072512918 0.0023777287 0.043752735 0.17140829 -198.06327 0 1700300 -198.06327 -198.06327 0.060114295 0.11353704 0.024070095 0.042735751 -198.06327 0 1700400 -198.06327 -198.06327 0.046671069 0.12546346 -0.062535511 0.077085263 -198.06327 0 1700500 -198.06327 -198.06327 0.0036401867 0.0085295853 0.0035130224 -0.0011220475 -198.06327 0 1700600 -198.06327 -198.06327 -0.00043276693 -0.00093730059 0.00056972034 -0.00093072053 -198.06327 0 1700700 -198.06327 -198.06327 -5.8216051e-05 -0.00015535626 -2.9554821e-05 1.0262932e-05 -198.06327 0 1700738 -198.06327 -198.06327 3.232379e-07 1.2332169e-06 -1.8049038e-08 -2.4545416e-07 -198.06327 0 Loop time of 18.3989 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.06281906 -198.063269882 -198.063269882 Force two-norm initial, final = 0.282207 2.41825e-07 Force max component initial, final = 0.202574 6.36367e-08 Final line search alpha, max atom move = 0.5 3.18184e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.308 | 16.308 | 16.308 | 0.0 | 88.63 Neigh | 0.64403 | 0.64403 | 0.64403 | 0.0 | 3.50 Comm | 0.36031 | 0.36031 | 0.36031 | 0.0 | 1.96 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.23 Other | | 1.043 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23240 ave 23240 max 23240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23240 Ave neighs/atom = 200.345 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700738 -198.09611 -198.09611 -17.8302 58.671037 -37.137296 -75.024342 -198.09611 0 1700800 -198.0967 -198.0967 -2.5821507 -1.9968999 -2.6931555 -3.0563968 -198.0967 0 1700900 -198.09674 -198.09674 1.0658636 1.3288795 0.49918392 1.3695273 -198.09674 0 1701000 -198.09674 -198.09674 0.023555631 0.11003801 0.098283426 -0.13765454 -198.09674 0 1701100 -198.09674 -198.09674 -0.013350025 -0.038656086 0.0029070572 -0.0043010465 -198.09674 0 1701174 -198.09674 -198.09674 0.0080010692 0.0022991184 0.010887662 0.010816427 -198.09674 0 Loop time of 7.86164 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 = -198.096111083 -198.096740635 -198.096740635 Force two-norm initial, final = 0.331983 5.3181e-05 Force max component initial, final = 0.24085 3.49513e-05 Final line search alpha, max atom move = 1 3.49513e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5963 | 6.5963 | 6.5963 | 0.0 | 83.90 Neigh | 0.69199 | 0.69199 | 0.69199 | 0.0 | 8.80 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 1.70 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.01 Other | | 0.4389 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701174 -198.13196 -198.13196 -18.863174 66.978328 -43.447473 -80.120377 -198.13196 0 1701200 -198.13252 -198.13252 -0.48709437 -6.837581 -0.29287876 5.6691766 -198.13252 0 1701300 -198.13259 -198.13259 2.3186941 1.8578435 2.6511181 2.4471206 -198.13259 0 1701400 -198.13259 -198.13259 -0.62511869 -1.3633693 -1.1888963 0.67690957 -198.13259 0 1701500 -198.1326 -198.1326 -0.50339486 -0.27826563 -0.11813109 -1.1137879 -198.1326 0 1701600 -198.1326 -198.1326 -0.035630856 0.005294514 -0.044518503 -0.06766858 -198.1326 0 1701700 -198.1326 -198.1326 0.048542555 0.19340731 0.005660958 -0.053440605 -198.1326 0 1701800 -198.1326 -198.1326 -0.0057718724 0.036535583 0.0028568967 -0.056708097 -198.1326 0 1701900 -198.1326 -198.1326 0.0039804364 0.0039183539 0.0047604841 0.0032624713 -198.1326 0 1702000 -198.1326 -198.1326 7.8348841e-06 -6.3137172e-06 1.3403038e-05 1.6415332e-05 -198.1326 0 1702084 -198.1326 -198.1326 2.4319172e-06 2.8590298e-07 4.0392236e-06 2.9706252e-06 -198.1326 0 Loop time of 15.9916 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131959212 -198.13259738 -198.13259738 Force two-norm initial, final = 0.366957 1.63778e-08 Force max component initial, final = 0.257165 1.29656e-08 Final line search alpha, max atom move = 1 1.29656e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.843 | 13.843 | 13.843 | 0.0 | 86.56 Neigh | 1.1222 | 1.1222 | 1.1222 | 0.0 | 7.02 Comm | 0.39832 | 0.39832 | 0.39832 | 0.0 | 2.49 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.01 Other | | 0.6263 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23272 ave 23272 max 23272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23272 Ave neighs/atom = 200.621 Neighbor list builds = 233 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702084 -198.16607 -198.16607 -14.785799 77.873547 -46.697801 -75.533142 -198.16607 0 1702100 -198.16657 -198.16657 -10.999953 6.2536417 -28.999915 -10.253586 -198.16657 0 1702200 -198.16666 -198.16666 -2.179808 -1.9476125 -1.7468793 -2.8449322 -198.16666 0 1702300 -198.16667 -198.16667 0.07697014 0.20434 -0.043660531 0.070230953 -198.16667 0 1702400 -198.16667 -198.16667 0.012914576 0.031850446 -0.033828659 0.04072194 -198.16667 0 1702500 -198.16667 -198.16667 -0.00083609626 0.02320995 -0.03264151 0.0069232707 -198.16667 0 1702600 -198.16667 -198.16667 -0.02667246 -0.030724664 -0.048087435 -0.0012052808 -198.16667 0 1702700 -198.16667 -198.16667 0.02074087 0.0022304127 0.036141146 0.023851051 -198.16667 0 1702800 -198.16667 -198.16667 -0.0036009462 0.0093198129 0.0083983088 -0.02852096 -198.16667 0 1702828 -198.16667 -198.16667 -5.3822065e-05 0.0015664878 0.0019997346 -0.0037276886 -198.16667 0 Loop time of 12.6604 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166068086 -198.166669243 -198.166669243 Force two-norm initial, final = 0.38247 1.45404e-05 Force max component initial, final = 0.249922 1.19649e-05 Final line search alpha, max atom move = 1 1.19649e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 89.33 Neigh | 0.52089 | 0.52089 | 0.52089 | 0.0 | 4.11 Comm | 0.21888 | 0.21888 | 0.21888 | 0.0 | 1.73 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.017806 | 0.017806 | 0.017806 | 0.0 | 0.14 Other | | 0.5926 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 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 : 1702828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702828 -198.19459 -198.19459 -12.057022 76.908147 -49.717943 -63.361272 -198.19459 0 1702900 -198.19503 -198.19503 -0.3957112 -0.43406323 -1.0403414 0.287271 -198.19503 0 1703000 -198.19504 -198.19504 -0.069792765 -0.20093453 -0.30865977 0.30021601 -198.19504 0 1703100 -198.19504 -198.19504 0.30889682 0.38389153 0.17357905 0.36921986 -198.19504 0 1703200 -198.19504 -198.19504 0.001228907 0.0052387848 -0.0046797484 0.0031276847 -198.19504 0 1703300 -198.19504 -198.19504 6.245619e-05 1.3771906e-05 6.4442066e-05 0.0001091546 -198.19504 0 1703400 -198.19504 -198.19504 8.8220783e-07 -1.1052599e-05 1.8205499e-05 -4.5062767e-06 -198.19504 0 1703500 -198.19504 -198.19504 7.4281175e-08 7.2814285e-08 8.1533417e-08 6.8495822e-08 -198.19504 0 1703600 -198.19504 -198.19504 -1.1929709e-09 -1.3300065e-09 -1.3557037e-09 -8.9320264e-10 -198.19504 0 1703669 -198.19504 -198.19504 -3.7544335e-10 -1.1693155e-10 -7.4167718e-10 -2.6772133e-10 -198.19504 0 Loop time of 14.1303 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194586029 -198.195040792 -198.195040792 Force two-norm initial, final = 0.359978 3.96354e-12 Force max component initial, final = 0.2468 2.38044e-12 Final line search alpha, max atom move = 1 2.38044e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.942 | 12.942 | 12.942 | 0.0 | 91.59 Neigh | 0.33318 | 0.33318 | 0.33318 | 0.0 | 2.36 Comm | 0.29462 | 0.29462 | 0.29462 | 0.0 | 2.09 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.01 Other | | 0.5585 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23301 ave 23301 max 23301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23301 Ave neighs/atom = 200.871 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 : 1703669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703669 -198.2135 -198.2135 -7.6962454 70.202304 -50.785096 -42.505945 -198.2135 0 1703700 -198.21372 -198.21372 1.2211039 5.6528332 1.6400702 -3.6295916 -198.21372 0 1703800 -198.21374 -198.21374 0.16278926 0.11749391 0.47661979 -0.10574592 -198.21374 0 1703900 -198.21374 -198.21374 -0.14349278 0.074638941 -0.50991445 0.004797162 -198.21374 0 1704000 -198.21374 -198.21374 0.013577863 0.026296389 0.0013306324 0.013106566 -198.21374 0 1704100 -198.21374 -198.21374 -0.0018013069 -0.047594899 0.019605939 0.022585039 -198.21374 0 1704190 -198.21374 -198.21374 6.303341e-05 0.00013793619 -0.00023808865 0.00028925269 -198.21374 0 Loop time of 8.90803 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213500551 -198.213742826 -198.213742826 Force two-norm initial, final = 0.311109 2.03457e-06 Force max component initial, final = 0.225263 9.28219e-07 Final line search alpha, max atom move = 1 9.28219e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.758 | 7.758 | 7.758 | 0.0 | 87.09 Neigh | 0.43486 | 0.43486 | 0.43486 | 0.0 | 4.88 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 1.21 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.01 Other | | 0.606 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23296 ave 23296 max 23296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23296 Ave neighs/atom = 200.828 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704190 -198.21909 -198.21909 -1.8315319 57.802417 -49.702329 -13.594684 -198.21909 0 1704200 -198.21916 -198.21916 -0.4936893 3.2765091 -4.1437213 -0.61385566 -198.21916 0 1704300 -198.21916 -198.21916 -0.11059321 0.37667617 -0.27670196 -0.43175383 -198.21916 0 1704400 -198.21917 -198.21917 -0.05709919 -0.11914228 -0.30970283 0.25754754 -198.21917 0 1704500 -198.21917 -198.21917 -0.054531209 0.14178155 -0.073123747 -0.23225143 -198.21917 0 1704600 -198.21917 -198.21917 0.00080287691 -0.0029318595 -0.0010677927 0.0064082829 -198.21917 0 1704700 -198.21917 -198.21917 -0.0085396681 -0.0075405538 -0.0053632468 -0.012715204 -198.21917 0 1704800 -198.21917 -198.21917 -2.9960821e-05 -3.9942856e-05 -2.5344418e-05 -2.4595188e-05 -198.21917 0 1704900 -198.21917 -198.21917 1.9394363e-08 -1.5808674e-07 3.3483462e-07 -1.1856479e-07 -198.21917 0 1704960 -198.21917 -198.21917 1.0112921e-06 8.800131e-07 1.0702282e-06 1.0836348e-06 -198.21917 0 Loop time of 12.6332 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 = -198.219094719 -198.219166908 -198.219166908 Force two-norm initial, final = 0.248736 5.65065e-09 Force max component initial, final = 0.185465 3.47707e-09 Final line search alpha, max atom move = 1 3.47707e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.817 | 11.817 | 11.817 | 0.0 | 93.54 Neigh | 0.0048611 | 0.0048611 | 0.0048611 | 0.0 | 0.04 Comm | 0.21413 | 0.21413 | 0.21413 | 0.0 | 1.69 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.5957 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1704960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704960 -198.20877 -198.20877 -0.98551403 41.876277 -46.007342 1.1745227 -198.20877 0 1705000 -198.20882 -198.20882 -0.43245622 0.54811765 -0.39222998 -1.4532563 -198.20882 0 1705100 -198.20882 -198.20882 -0.045670408 -0.049455449 -0.18248158 0.094925809 -198.20882 0 1705200 -198.20882 -198.20882 0.16677734 0.28713875 0.16047215 0.052721106 -198.20882 0 1705300 -198.20882 -198.20882 -0.01279017 -0.010741883 -0.01448973 -0.013138897 -198.20882 0 1705400 -198.20882 -198.20882 -5.740717e-05 0.0014504861 -0.001309821 -0.00031288659 -198.20882 0 1705500 -198.20882 -198.20882 -0.00025993099 -2.1757372e-05 -0.00023954511 -0.00051849049 -198.20882 0 1705600 -198.20882 -198.20882 -2.0310721e-07 3.059725e-06 -2.7848962e-06 -8.8415036e-07 -198.20882 0 1705700 -198.20882 -198.20882 -4.4687748e-09 1.5701136e-08 -2.4422696e-08 -4.684764e-09 -198.20882 0 1705760 -198.20882 -198.20882 5.2168262e-09 -4.2707348e-09 4.862208e-08 -2.8700867e-08 -198.20882 0 Loop time of 13.0953 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 = -198.208765351 -198.208821819 -198.208821819 Force two-norm initial, final = 0.200181 1.83025e-10 Force max component initial, final = 0.147618 1.56038e-10 Final line search alpha, max atom move = 1 1.56038e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 91.91 Neigh | 0.0269 | 0.0269 | 0.0269 | 0.0 | 0.21 Comm | 0.28792 | 0.28792 | 0.28792 | 0.0 | 2.20 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.01 Other | | 0.7425 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1705760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705760 -198.18197 -198.18197 23.991586 26.325477 -34.644744 80.294026 -198.18197 0 1705800 -198.18239 -198.18239 2.3255292 6.173365 13.457966 -12.654744 -198.18239 0 1705900 -198.18245 -198.18245 1.8988585 2.5909386 0.93653586 2.1691011 -198.18245 0 1706000 -198.18245 -198.18245 0.42450695 0.37885927 0.67980195 0.21485965 -198.18245 0 1706100 -198.18245 -198.18245 -0.24999177 -0.20696767 -0.19170883 -0.35129879 -198.18245 0 1706200 -198.18245 -198.18245 0.17999111 0.10431042 0.13036669 0.30529621 -198.18245 0 1706300 -198.18245 -198.18245 0.018512032 0.048297306 0.023171021 -0.01593223 -198.18245 0 1706400 -198.18245 -198.18245 0.017409338 0.049916418 0.049972656 -0.047661061 -198.18245 0 1706500 -198.18245 -198.18245 2.6591048e-06 -0.0010589724 -0.00020230357 0.0012692533 -198.18245 0 1706600 -198.18245 -198.18245 -1.8873049e-05 -6.7891846e-06 -6.9420628e-05 1.9590667e-05 -198.18245 0 1706700 -198.18245 -198.18245 8.8427536e-07 3.5843393e-05 -7.6347074e-07 -3.2427096e-05 -198.18245 0 1706800 -198.18245 -198.18245 5.4324938e-07 2.6615456e-07 1.1603239e-06 2.0326968e-07 -198.18245 0 1706900 -198.18245 -198.18245 -4.9675348e-09 -7.2350463e-09 3.3332569e-09 -1.1000815e-08 -198.18245 0 1707000 -198.18245 -198.18245 6.896935e-10 1.0646606e-09 7.3678474e-11 9.3074141e-10 -198.18245 0 1707031 -198.18245 -198.18245 -5.9814125e-10 -1.1852916e-09 -1.5219079e-10 -4.5694135e-10 -198.18245 0 Loop time of 21.2245 on 1 procs for 1271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181969856 -198.182454809 -198.182454809 Force two-norm initial, final = 0.296193 5.43769e-12 Force max component initial, final = 0.257628 3.80334e-12 Final line search alpha, max atom move = 1 3.80334e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.245 | 19.245 | 19.245 | 0.0 | 90.67 Neigh | 0.48854 | 0.48854 | 0.48854 | 0.0 | 2.30 Comm | 0.34263 | 0.34263 | 0.34263 | 0.0 | 1.61 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.022935 | 0.022935 | 0.022935 | 0.0 | 0.11 Other | | 1.125 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23284 ave 23284 max 23284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23284 Ave neighs/atom = 200.724 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 : 1707031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707031 -198.13941 -198.13941 15.866481 -6.5771425 -40.486775 94.66336 -198.13941 0 1707100 -198.14024 -198.14024 -7.2844885 -11.223769 -16.486075 5.856379 -198.14024 0 1707200 -198.14028 -198.14028 -0.18726345 -0.8015404 -0.62927989 0.86902993 -198.14028 0 1707300 -198.14028 -198.14028 0.15014566 0.071041479 0.11915832 0.26023719 -198.14028 0 1707400 -198.14028 -198.14028 0.065478752 -0.10303164 0.083329424 0.21613847 -198.14028 0 1707500 -198.14028 -198.14028 -0.068137363 0.013257346 -0.0085032841 -0.20916615 -198.14028 0 1707600 -198.14028 -198.14028 -0.081234995 0.014657035 -0.011692522 -0.2466695 -198.14028 0 1707700 -198.14028 -198.14028 -0.082758735 -0.015719894 0.0048952127 -0.23745152 -198.14028 0 1707800 -198.14029 -198.14029 0.24439671 0.6173773 0.27777134 -0.1619585 -198.14029 0 1707900 -198.14029 -198.14029 -0.013928314 0.1177363 -0.047888145 -0.11163309 -198.14029 0 1708000 -198.14029 -198.14029 0.33881154 0.48543207 0.26239729 0.26860527 -198.14029 0 1708100 -198.14029 -198.14029 0.14056258 0.17421023 0.1979211 0.049556423 -198.14029 0 1708200 -198.14029 -198.14029 0.005470734 0.050551082 0.035587056 -0.069725936 -198.14029 0 1708300 -198.14029 -198.14029 0.008739617 0.0011129657 -0.0040893535 0.029195239 -198.14029 0 1708400 -198.14029 -198.14029 -0.00084035713 -0.00053269809 -0.00038698749 -0.0016013858 -198.14029 0 1708500 -198.14029 -198.14029 6.6606816e-05 4.1010257e-05 8.8417225e-05 7.0392967e-05 -198.14029 0 1708600 -198.14029 -198.14029 5.7039053e-06 -5.1096208e-06 8.1957974e-06 1.4025539e-05 -198.14029 0 1708700 -198.14029 -198.14029 5.9317014e-07 2.4486064e-06 -4.168418e-06 3.4993221e-06 -198.14029 0 1708765 -198.14029 -198.14029 4.0514095e-08 2.0005098e-07 -2.5086715e-07 1.7235846e-07 -198.14029 0 Loop time of 28.7863 on 1 procs for 1734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139410825 -198.140289049 -198.140289049 Force two-norm initial, final = 0.337407 1.85564e-09 Force max component initial, final = 0.303777 8.05259e-10 Final line search alpha, max atom move = 1 8.05259e-10 Iterations, force evaluations = 1734 3466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 91.13 Neigh | 0.56661 | 0.56661 | 0.56661 | 0.0 | 1.97 Comm | 0.4548 | 0.4548 | 0.4548 | 0.0 | 1.58 Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00 Modify | 0.044312 | 0.044312 | 0.044312 | 0.0 | 0.15 Other | | 1.486 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 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 : 1708765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708765 -198.08365 -198.08365 15.665312 -28.690295 -30.800263 106.48649 -198.08365 0 1708800 -198.08494 -198.08494 2.8205463 -1.3537731 -7.4947974 17.310209 -198.08494 0 1708900 -198.08502 -198.08502 1.4974273 -0.80994821 -0.083708068 5.3859381 -198.08502 0 1709000 -198.08505 -198.08505 -0.5134667 -0.49960575 -0.39288253 -0.64791183 -198.08505 0 1709100 -198.08505 -198.08505 0.50069843 1.2382753 0.60746672 -0.34364667 -198.08505 0 1709200 -198.08505 -198.08505 -0.099680562 -0.02760175 -0.1153806 -0.15605933 -198.08505 0 1709300 -198.08505 -198.08505 -0.05826558 -0.054524715 -0.061158287 -0.059113738 -198.08505 0 1709400 -198.08505 -198.08505 -0.071302569 -0.1211228 -0.048359764 -0.044425145 -198.08505 0 1709500 -198.08505 -198.08505 -0.0012702141 -0.010407724 -0.0066551018 0.013252184 -198.08505 0 1709600 -198.08505 -198.08505 -6.9148984e-05 2.4008e-05 -0.00039813508 0.00016668013 -198.08505 0 1709700 -198.08505 -198.08505 -1.6161001e-06 -1.6669301e-06 -1.1112689e-06 -2.0701013e-06 -198.08505 0 1709800 -198.08505 -198.08505 -2.7177257e-09 3.6425637e-09 1.5247753e-09 -1.3320516e-08 -198.08505 0 1709885 -198.08505 -198.08505 4.4044851e-10 2.7503776e-10 6.1008997e-10 4.362178e-10 -198.08505 0 Loop time of 19.6133 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083651643 -198.085051844 -198.085051844 Force two-norm initial, final = 0.377416 4.07677e-12 Force max component initial, final = 0.341777 1.95853e-12 Final line search alpha, max atom move = 1 1.95853e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.992 | 16.992 | 16.992 | 0.0 | 86.63 Neigh | 1.2285 | 1.2285 | 1.2285 | 0.0 | 6.26 Comm | 0.43106 | 0.43106 | 0.43106 | 0.0 | 2.20 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.00227 | 0.00227 | 0.00227 | 0.0 | 0.01 Other | | 0.9595 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 266 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709885 -198.01803 -198.01803 29.300016 -41.792812 -23.554843 153.2477 -198.01803 0 1709900 -198.01981 -198.01981 -8.1675369 -40.641281 -8.5759473 24.714618 -198.01981 0 1710000 -198.02012 -198.02012 -2.1175399 3.6650849 -3.3057415 -6.711963 -198.02012 0 1710100 -198.02015 -198.02015 0.047312209 0.12886617 0.079127611 -0.066057153 -198.02015 0 1710200 -198.02015 -198.02015 -0.24507904 -0.37076235 -0.033474951 -0.33099982 -198.02015 0 1710300 -198.02015 -198.02015 -0.10105559 0.019579129 -0.20807812 -0.11466778 -198.02015 0 1710400 -198.02015 -198.02015 -0.0097922047 -0.015075065 -0.0099209248 -0.0043806238 -198.02015 0 1710500 -198.02015 -198.02015 -0.01580856 -0.01775822 -0.0030797583 -0.026587701 -198.02015 0 1710600 -198.02015 -198.02015 -7.6252736e-05 -0.00073139488 0.00047784609 2.479058e-05 -198.02015 0 1710700 -198.02015 -198.02015 -1.4171748e-07 1.8246794e-06 -2.0224779e-06 -2.2735391e-07 -198.02015 0 1710728 -198.02015 -198.02015 -1.0138256e-08 -9.4615587e-08 3.5468891e-08 2.8731928e-08 -198.02015 0 Loop time of 14.378 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.018031282 -198.020153156 -198.020153156 Force two-norm initial, final = 0.525859 3.55336e-10 Force max component initial, final = 0.491931 3.03845e-10 Final line search alpha, max atom move = 1 3.03845e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 88.53 Neigh | 0.55022 | 0.55022 | 0.55022 | 0.0 | 3.83 Comm | 0.2941 | 0.2941 | 0.2941 | 0.0 | 2.05 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 0.8025 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 127 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 : 1710728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710728 -197.94703 -197.94703 32.206083 -55.471043 -17.462861 169.55215 -197.94703 0 1710800 -197.94941 -197.94941 1.8083996 3.9971206 4.2755521 -2.8474738 -197.94941 0 1710900 -197.94949 -197.94949 -0.27065252 -1.9816486 -1.9516055 3.1212966 -197.94949 0 1711000 -197.94952 -197.94952 -0.62491603 -0.91792712 -1.0657411 0.10892012 -197.94952 0 1711100 -197.94953 -197.94953 -0.0058480841 -0.15696457 -0.058682451 0.19810277 -197.94953 0 1711200 -197.94953 -197.94953 0.027809236 0.26157637 -0.061176671 -0.116972 -197.94953 0 1711300 -197.94953 -197.94953 -0.0026566619 0.041272553 -0.010504391 -0.038738148 -197.94953 0 1711400 -197.94953 -197.94953 0.017963289 0.024444184 0.028734669 0.00071101299 -197.94953 0 1711500 -197.94953 -197.94953 -0.00082415935 -0.00049392811 -0.0011419175 -0.00083663245 -197.94953 0 1711600 -197.94953 -197.94953 -1.7491929e-07 -4.0730946e-07 -3.8558617e-08 -7.88898e-08 -197.94953 0 1711696 -197.94953 -197.94953 1.4358222e-08 4.8716736e-09 5.509745e-09 3.2693247e-08 -197.94953 0 Loop time of 18.1472 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.947025758 -197.949528057 -197.949528057 Force two-norm initial, final = 0.586694 1.10458e-10 Force max component initial, final = 0.544395 1.04949e-10 Final line search alpha, max atom move = 1 1.04949e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.809 | 14.809 | 14.809 | 0.0 | 81.60 Neigh | 2.1246 | 2.1246 | 2.1246 | 0.0 | 11.71 Comm | 0.44835 | 0.44835 | 0.44835 | 0.0 | 2.47 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.01 Other | | 0.7632 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 464 Dangerous builds = 405 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711696 -197.87438 -197.87438 36.454086 -58.034274 -10.198696 177.59523 -197.87438 0 1711700 -197.87593 -197.87593 -100.85431 -18.492647 -161.036 -123.03429 -197.87593 0 1711800 -197.87698 -197.87698 -3.5785507 -2.0546369 -16.986082 8.305067 -197.87698 0 1711900 -197.87702 -197.87702 0.28233303 1.0788896 0.42721972 -0.65911025 -197.87702 0 1712000 -197.87703 -197.87703 0.011127767 -0.043615179 0.018195947 0.058802534 -197.87703 0 1712100 -197.87703 -197.87703 0.22424968 0.19576192 0.46753957 0.0094475538 -197.87703 0 1712200 -197.87703 -197.87703 0.0032712351 0.0017558129 0.0043130307 0.0037448618 -197.87703 0 1712300 -197.87703 -197.87703 0.0084711273 -0.0016391948 0.0099667893 0.017085787 -197.87703 0 1712400 -197.87703 -197.87703 0.0094211896 0.049564771 -0.07099642 0.049695217 -197.87703 0 1712500 -197.87703 -197.87703 -9.7340989e-05 -0.00037759444 0.00014606907 -6.0497601e-05 -197.87703 0 1712600 -197.87703 -197.87703 -0.00015063478 0.00033891683 0.00018844084 -0.00097926199 -197.87703 0 1712700 -197.87703 -197.87703 -1.4940085e-06 -2.3420801e-07 1.0932717e-06 -5.3410891e-06 -197.87703 0 1712800 -197.87703 -197.87703 -5.6945091e-09 1.2908867e-07 -1.3127307e-07 -1.4899129e-08 -197.87703 0 1712900 -197.87703 -197.87703 -9.4437721e-09 -6.8246978e-09 4.9356501e-09 -2.6442269e-08 -197.87703 0 1712953 -197.87703 -197.87703 8.0689672e-11 -3.5513003e-11 -7.9479784e-11 3.570618e-10 -197.87703 0 Loop time of 21.5081 on 1 procs for 1257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.874380355 -197.877028912 -197.877028912 Force two-norm initial, final = 0.612376 2.03521e-12 Force max component initial, final = 0.570357 1.1465e-12 Final line search alpha, max atom move = 1 1.1465e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 87.83 Neigh | 0.94238 | 0.94238 | 0.94238 | 0.0 | 4.38 Comm | 0.39187 | 0.39187 | 0.39187 | 0.0 | 1.82 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.10 Modify | 0.059681 | 0.059681 | 0.059681 | 0.0 | 0.28 Other | | 1.203 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 187 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712953 -197.80419 -197.80419 44.710613 -55.58295 -4.7616209 194.47641 -197.80419 0 1713000 -197.8066 -197.8066 6.8461764 6.4670813 0.73001471 13.341433 -197.8066 0 1713100 -197.80691 -197.80691 0.44733959 -0.31351773 -5.7716363 7.4271728 -197.80691 0 1713200 -197.80692 -197.80692 -0.13279699 -0.13207247 -0.16756163 -0.098756886 -197.80692 0 1713300 -197.80692 -197.80692 -0.25696462 -0.15804773 -0.41164592 -0.20120022 -197.80692 0 1713400 -197.80692 -197.80692 0.075494205 0.074260204 0.12435336 0.027869051 -197.80692 0 1713500 -197.80692 -197.80692 -0.00019436911 0.0013727336 0.00059257686 -0.0025484178 -197.80692 0 1713559 -197.80692 -197.80692 0.00058712213 0.00050068175 0.00015776423 0.0011029204 -197.80692 0 Loop time of 10.8353 on 1 procs for 606 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 = -197.804191511 -197.806922048 -197.806922048 Force two-norm initial, final = 0.660399 3.98651e-06 Force max component initial, final = 0.624743 3.54246e-06 Final line search alpha, max atom move = 1 3.54246e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2908 | 9.2908 | 9.2908 | 0.0 | 85.75 Neigh | 0.66378 | 0.66378 | 0.66378 | 0.0 | 6.13 Comm | 0.28869 | 0.28869 | 0.28869 | 0.0 | 2.66 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.20 Other | | 0.5703 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713559 -197.73959 -197.73959 39.51532 -64.244458 -0.88243578 183.67285 -197.73959 0 1713600 -197.74182 -197.74182 2.3120277 2.991341 0.85314439 3.0915976 -197.74182 0 1713700 -197.74197 -197.74197 -2.8430934 -0.51330194 -1.3758456 -6.6401327 -197.74197 0 1713800 -197.74198 -197.74198 -1.3577509 -2.2445496 -0.90590398 -0.92279915 -197.74198 0 1713900 -197.74198 -197.74198 -0.10885456 -0.042279876 -0.25380426 -0.030479526 -197.74198 0 1714000 -197.74198 -197.74198 -0.077495842 -0.082923913 -0.0078421332 -0.14172148 -197.74198 0 1714100 -197.74198 -197.74198 0.078962685 0.085783773 -0.00053139373 0.15163567 -197.74198 0 1714200 -197.74198 -197.74198 0.054044075 0.074804139 0.049289449 0.038038637 -197.74198 0 1714300 -197.74198 -197.74198 0.0025644691 -0.02521555 -0.070282965 0.10319192 -197.74198 0 1714400 -197.74198 -197.74198 -0.0021737918 0.0035488526 -0.020819978 0.01074975 -197.74198 0 1714500 -197.74198 -197.74198 -0.00043479567 -0.00066353007 -0.0014096873 0.0007688304 -197.74198 0 1714600 -197.74198 -197.74198 -0.0017889663 -0.0052568321 -0.0018080269 0.0016979601 -197.74198 0 1714646 -197.74198 -197.74198 5.6956184e-05 6.0701724e-05 6.5655999e-05 4.451083e-05 -197.74198 0 Loop time of 18.4663 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.739593746 -197.741979721 -197.741979721 Force two-norm initial, final = 0.634534 4.01036e-07 Force max component initial, final = 0.590221 2.11024e-07 Final line search alpha, max atom move = 1 2.11024e-07 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.682 | 16.682 | 16.682 | 0.0 | 90.34 Neigh | 0.64567 | 0.64567 | 0.64567 | 0.0 | 3.50 Comm | 0.25033 | 0.25033 | 0.25033 | 0.0 | 1.36 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.12 Other | | 0.8655 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714646 -197.6829 -197.6829 20.874545 -68.896603 -10.514162 142.0344 -197.6829 0 1714700 -197.68444 -197.68444 -6.6298981 -7.3243223 -0.16650772 -12.398864 -197.68444 0 1714800 -197.6845 -197.6845 0.20455212 0.46240339 0.41243685 -0.2611839 -197.6845 0 1714900 -197.6845 -197.6845 0.033686154 -0.070148385 -0.052367913 0.22357476 -197.6845 0 1715000 -197.6845 -197.6845 -0.0036608529 -0.004182934 -0.0042950312 -0.0025045936 -197.6845 0 1715100 -197.6845 -197.6845 0.0023753016 0.00069235061 0.003731524 0.0027020303 -197.6845 0 1715200 -197.6845 -197.6845 2.6271897e-06 1.6005079e-05 9.7849249e-06 -1.7908434e-05 -197.6845 0 1715300 -197.6845 -197.6845 -4.5458783e-05 -3.4343329e-05 -4.6389842e-05 -5.5643177e-05 -197.6845 0 1715400 -197.6845 -197.6845 -1.1620412e-07 -2.444091e-07 -9.8013828e-07 8.7593503e-07 -197.6845 0 1715500 -197.6845 -197.6845 -6.9982031e-09 -2.5733771e-08 1.1930992e-08 -7.1918307e-09 -197.6845 0 1715545 -197.6845 -197.6845 -7.2583578e-10 -1.9439181e-10 -1.1186861e-09 -8.644294e-10 -197.6845 0 Loop time of 15.376 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.682901507 -197.684501639 -197.684501639 Force two-norm initial, final = 0.516862 9.29837e-12 Force max component initial, final = 0.456548 3.59627e-12 Final line search alpha, max atom move = 1 3.59627e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.614 | 13.614 | 13.614 | 0.0 | 88.54 Neigh | 0.61728 | 0.61728 | 0.61728 | 0.0 | 4.01 Comm | 0.31416 | 0.31416 | 0.31416 | 0.0 | 2.04 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 0.8281 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 132 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 : 1715545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715545 -197.63509 -197.63509 16.637164 -67.918434 7.8535914 109.97634 -197.63509 0 1715600 -197.63615 -197.63615 -2.3137426 -2.8048877 -5.5936845 1.4573444 -197.63615 0 1715700 -197.63619 -197.63619 -0.65707161 -0.90873494 -1.0515669 -0.010912984 -197.63619 0 1715800 -197.63619 -197.63619 0.0041910304 0.06365159 0.14107179 -0.19215029 -197.63619 0 1715900 -197.63619 -197.63619 0.0036607893 -0.05679562 -0.0026921361 0.070470124 -197.63619 0 1716000 -197.63619 -197.63619 0.0014449068 0.0015535599 0.0010176954 0.0017634652 -197.63619 0 1716003 -197.63619 -197.63619 -0.00092934239 -0.0091904243 -0.00078933125 0.0071917284 -197.63619 0 Loop time of 8.17859 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.635090289 -197.636189195 -197.636189195 Force two-norm initial, final = 0.423444 3.76914e-05 Force max component initial, final = 0.353562 2.95573e-05 Final line search alpha, max atom move = 1 2.95573e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9639 | 6.9639 | 6.9639 | 0.0 | 85.15 Neigh | 0.6226 | 0.6226 | 0.6226 | 0.0 | 7.61 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 2.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.01 Other | | 0.4172 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 Neighbor list builds = 139 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 : 1716003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716003 -197.59793 -197.59793 17.605226 -40.871034 -1.3979892 95.0847 -197.59793 0 1716100 -197.59862 -197.59862 0.10161931 0.67262066 -0.23503963 -0.13272308 -197.59862 0 1716200 -197.59863 -197.59863 -0.010106988 -0.047701915 -0.0035835203 0.020964471 -197.59863 0 1716300 -197.59863 -197.59863 -0.010282326 -0.017612853 -0.009885486 -0.0033486399 -197.59863 0 1716400 -197.59863 -197.59863 1.188964e-05 -0.0032693491 -0.0024014546 0.0057064727 -197.59863 0 1716500 -197.59863 -197.59863 -0.0016886711 -0.0022865602 -0.0017458597 -0.0010335935 -197.59863 0 1716600 -197.59863 -197.59863 -3.448651e-06 -4.9428123e-06 -3.4034109e-07 -5.0627998e-06 -197.59863 0 1716625 -197.59863 -197.59863 -6.8880642e-07 5.5501213e-07 -9.6904876e-07 -1.6523826e-06 -197.59863 0 Loop time of 10.4508 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.597929359 -197.598629522 -197.598629522 Force two-norm initial, final = 0.338388 2.96609e-08 Force max component initial, final = 0.305741 5.63017e-09 Final line search alpha, max atom move = 1 5.63017e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1824 | 9.1824 | 9.1824 | 0.0 | 87.86 Neigh | 0.31637 | 0.31637 | 0.31637 | 0.0 | 3.03 Comm | 0.17763 | 0.17763 | 0.17763 | 0.0 | 1.70 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.21 Other | | 0.7525 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23188 ave 23188 max 23188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23188 Ave neighs/atom = 199.897 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 : 1716625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716625 -197.57239 -197.57239 6.0577576 -31.990142 -8.6361813 58.799596 -197.57239 0 1716700 -197.57269 -197.57269 3.6567914 3.6392031 3.214918 4.116253 -197.57269 0 1716800 -197.57269 -197.57269 -0.025916449 0.087519614 0.020512409 -0.18578137 -197.57269 0 1716900 -197.57269 -197.57269 -0.16952383 -0.081104083 -0.23520763 -0.19225978 -197.57269 0 1717000 -197.57269 -197.57269 -0.035668659 -0.052034126 0.011510718 -0.06648257 -197.57269 0 1717100 -197.57269 -197.57269 -0.0016472245 0.0030193565 0.0037075869 -0.011668617 -197.57269 0 1717200 -197.57269 -197.57269 -6.8451136e-05 1.3680726e-05 -1.7194385e-05 -0.00020183975 -197.57269 0 1717300 -197.57269 -197.57269 -7.3067288e-05 6.6013181e-05 3.1600974e-05 -0.00031681602 -197.57269 0 1717400 -197.57269 -197.57269 -1.0121851e-09 -2.4101912e-09 2.5747167e-10 -8.8383578e-10 -197.57269 0 1717500 -197.57269 -197.57269 8.7260937e-08 9.2412182e-08 1.0602108e-07 6.3349554e-08 -197.57269 0 1717580 -197.57269 -197.57269 2.8426537e-10 -3.2659522e-10 4.7394352e-10 7.054478e-10 -197.57269 0 Loop time of 15.9002 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.57238733 -197.572694195 -197.572694195 Force two-norm initial, final = 0.22098 5.73506e-12 Force max component initial, final = 0.189094 2.26848e-12 Final line search alpha, max atom move = 1 2.26848e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.519 | 14.519 | 14.519 | 0.0 | 91.31 Neigh | 0.28826 | 0.28826 | 0.28826 | 0.0 | 1.81 Comm | 0.36122 | 0.36122 | 0.36122 | 0.0 | 2.27 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0018964 | 0.0018964 | 0.0018964 | 0.0 | 0.01 Other | | 0.7296 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23180 ave 23180 max 23180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23180 Ave neighs/atom = 199.828 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 : 1717580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717580 -197.55881 -197.55881 3.3634543 -27.202084 3.2154499 34.076997 -197.55881 0 1717600 -197.5589 -197.5589 2.8923546 4.5431232 -1.8933512 6.0272918 -197.5589 0 1717700 -197.55892 -197.55892 0.371261 0.45654738 0.37453386 0.28270175 -197.55892 0 1717800 -197.55892 -197.55892 0.14852204 -0.047008678 0.9034401 -0.41086531 -197.55892 0 1717900 -197.55892 -197.55892 0.33954252 0.42039678 0.22771558 0.3705152 -197.55892 0 1718000 -197.55892 -197.55892 -0.010224908 0.052310542 -0.045414624 -0.037570641 -197.55892 0 1718100 -197.55892 -197.55892 -0.043965007 -0.073160145 -0.080993094 0.022258217 -197.55892 0 1718200 -197.55892 -197.55892 -0.0037804542 0.016225779 -0.018400018 -0.0091671236 -197.55892 0 1718300 -197.55892 -197.55892 0.0062234368 -0.0078211539 0.01393967 0.012551794 -197.55892 0 1718323 -197.55892 -197.55892 -0.0048894902 -0.017307966 -0.014412955 0.01705245 -197.55892 0 Loop time of 12.3212 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.558813504 -197.558924646 -197.558924646 Force two-norm initial, final = 0.142339 9.26085e-05 Force max component initial, final = 0.109595 5.56721e-05 Final line search alpha, max atom move = 1 5.56721e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 90.41 Neigh | 0.14571 | 0.14571 | 0.14571 | 0.0 | 1.18 Comm | 0.27167 | 0.27167 | 0.27167 | 0.0 | 2.20 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Other | | 0.7621 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1718323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718323 -197.55812 -197.55812 12.149135 0.80032892 10.904711 24.742364 -197.55812 0 1718400 -197.55815 -197.55815 0.16790805 0.49639572 0.47712202 -0.46979357 -197.55815 0 1718500 -197.55815 -197.55815 0.15899516 0.12616702 0.18205064 0.16876782 -197.55815 0 1718600 -197.55815 -197.55815 0.025866015 -0.029352679 -0.013409642 0.12036037 -197.55815 0 1718700 -197.55815 -197.55815 -7.8731713e-06 -3.5299122e-05 8.4387396e-06 3.2408682e-06 -197.55815 0 1718800 -197.55815 -197.55815 -4.6406411e-08 -6.672118e-07 -2.1165193e-06 2.6445119e-06 -197.55815 0 1718900 -197.55815 -197.55815 -3.1712205e-09 3.3719121e-09 -3.5344011e-08 2.2458438e-08 -197.55815 0 1718987 -197.55815 -197.55815 1.1984173e-09 -2.3498177e-10 -6.9872382e-10 4.5289576e-09 -197.55815 0 Loop time of 10.9429 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 = -197.558122041 -197.55814756 -197.55814756 Force two-norm initial, final = 0.0874284 1.47828e-11 Force max component initial, final = 0.0795783 1.45667e-11 Final line search alpha, max atom move = 1 1.45667e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 91.64 Neigh | 0.075398 | 0.075398 | 0.075398 | 0.0 | 0.69 Comm | 0.20952 | 0.20952 | 0.20952 | 0.0 | 1.91 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.6289 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23168 Ave neighs/atom = 199.724 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 : 1718987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718987 -197.57009 -197.57009 3.0767382 16.983336 6.1169142 -13.870036 -197.57009 0 1719000 -197.57012 -197.57012 2.5353298 2.1284835 3.3648682 2.1126378 -197.57012 0 1719100 -197.57013 -197.57013 -0.030443344 0.03316836 -0.36155257 0.23705418 -197.57013 0 1719200 -197.57013 -197.57013 -0.25956829 -0.37462163 -0.34456037 -0.059522881 -197.57013 0 1719300 -197.57013 -197.57013 -0.026243408 0.14372133 0.09270142 -0.31515297 -197.57013 0 1719400 -197.57013 -197.57013 0.033579313 0.03111497 0.052867405 0.016755562 -197.57013 0 1719500 -197.57013 -197.57013 -0.053321619 -0.011934058 -0.07734103 -0.070689769 -197.57013 0 1719600 -197.57013 -197.57013 -0.0058543734 -0.027007583 -0.0020881307 0.011532593 -197.57013 0 1719700 -197.57013 -197.57013 0.0025644652 0.049910634 -0.061148745 0.018931506 -197.57013 0 1719800 -197.57013 -197.57013 -0.00051043949 -0.00077699492 -0.00069602876 -5.8294798e-05 -197.57013 0 1719900 -197.57013 -197.57013 4.2970084e-06 -4.3692703e-07 -3.1250334e-06 1.6452986e-05 -197.57013 0 1720000 -197.57013 -197.57013 -2.4305532e-08 4.4643176e-08 1.1021127e-08 -1.285809e-07 -197.57013 0 1720042 -197.57013 -197.57013 -3.4900965e-09 -1.0490231e-08 1.3038882e-08 -1.3018941e-08 -197.57013 0 Loop time of 17.4318 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.570086283 -197.570126734 -197.570126734 Force two-norm initial, final = 0.0751308 7.26712e-11 Force max component initial, final = 0.0546274 4.19404e-11 Final line search alpha, max atom move = 1 4.19404e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.859 | 15.859 | 15.859 | 0.0 | 90.98 Neigh | 0.19369 | 0.19369 | 0.19369 | 0.0 | 1.11 Comm | 0.40108 | 0.40108 | 0.40108 | 0.0 | 2.30 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.01 Other | | 0.9755 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 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 : 1720042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720042 -197.59426 -197.59426 3.334068 39.069753 6.8801685 -35.947717 -197.59426 0 1720100 -197.59445 -197.59445 4.7768837 5.0405427 5.3780491 3.9120592 -197.59445 0 1720200 -197.59447 -197.59447 0.084338601 0.072227466 -0.37859338 0.55938172 -197.59447 0 1720300 -197.59447 -197.59447 -0.023172455 0.43540634 -0.2006054 -0.3043183 -197.59447 0 1720400 -197.59447 -197.59447 0.0098318861 0.0092311145 0.043756024 -0.02349148 -197.59447 0 1720500 -197.59447 -197.59447 0.067185592 0.068030125 0.075245038 0.058281614 -197.59447 0 1720600 -197.59447 -197.59447 0.00223236 0.025976022 -0.024637986 0.0053590437 -197.59447 0 1720700 -197.59447 -197.59447 -0.0034211075 -0.004168789 -0.0017672956 -0.0043272379 -197.59447 0 1720800 -197.59447 -197.59447 1.9794249e-05 -1.8646303e-05 1.9775545e-05 5.8253505e-05 -197.59447 0 1720900 -197.59447 -197.59447 1.2620409e-08 3.0880624e-08 1.4007164e-09 5.5798867e-09 -197.59447 0 1720993 -197.59447 -197.59447 -1.1884209e-09 9.5025873e-11 -1.4054871e-09 -2.2548015e-09 -197.59447 0 Loop time of 16.0979 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.594256566 -197.59447217 -197.59447217 Force two-norm initial, final = 0.175572 1.41696e-11 Force max component initial, final = 0.12567 7.25336e-12 Final line search alpha, max atom move = 1 7.25336e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.359 | 14.359 | 14.359 | 0.0 | 89.20 Neigh | 0.51142 | 0.51142 | 0.51142 | 0.0 | 3.18 Comm | 0.35965 | 0.35965 | 0.35965 | 0.0 | 2.23 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.14 Other | | 0.845 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 199.759 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 : 1720993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720993 -197.62896 -197.62896 -16.214295 35.703474 1.2303069 -85.576666 -197.62896 0 1721000 -197.62935 -197.62935 3.1807633 0.42464177 3.3843763 5.7332717 -197.62935 0 1721100 -197.62954 -197.62954 -2.2237097 -1.3048965 -1.7676088 -3.5986239 -197.62954 0 1721200 -197.62954 -197.62954 -0.3024712 -0.32598517 -0.41056698 -0.17086144 -197.62954 0 1721300 -197.62954 -197.62954 -0.11005011 -0.2565775 -0.22168626 0.14811342 -197.62954 0 1721400 -197.62954 -197.62954 -0.0016931708 -0.0011420337 0.0094251742 -0.013362653 -197.62954 0 1721500 -197.62954 -197.62954 -9.1100357e-06 -3.4752936e-05 -2.9600231e-05 3.702306e-05 -197.62954 0 1721600 -197.62954 -197.62954 -5.1301863e-08 -4.1079241e-07 1.3849072e-06 -1.1280203e-06 -197.62954 0 1721700 -197.62954 -197.62954 -3.1038079e-09 -5.7948152e-09 -7.1145759e-09 3.5979673e-09 -197.62954 0 1721800 -197.62954 -197.62954 -2.180896e-09 -1.7681017e-09 -7.2734559e-09 2.4988696e-09 -197.62954 0 1721848 -197.62954 -197.62954 2.979273e-09 -7.9155299e-10 3.5871486e-09 6.1422235e-09 -197.62954 0 Loop time of 14.5169 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.628957956 -197.629541279 -197.629541279 Force two-norm initial, final = 0.303188 2.33078e-11 Force max component initial, final = 0.275263 1.97583e-11 Final line search alpha, max atom move = 1 1.97583e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 88.03 Neigh | 0.52215 | 0.52215 | 0.52215 | 0.0 | 3.60 Comm | 0.29807 | 0.29807 | 0.29807 | 0.0 | 2.05 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.15 Other | | 0.8953 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23152 ave 23152 max 23152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23152 Ave neighs/atom = 199.586 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721848 -197.67348 -197.67348 -23.221242 44.034076 -2.949805 -110.748 -197.67348 0 1721900 -197.67446 -197.67446 -7.1604522 -10.628927 -10.766983 -0.085446082 -197.67446 0 1722000 -197.67453 -197.67453 0.24247572 0.052740615 -0.049993606 0.72468015 -197.67453 0 1722100 -197.67453 -197.67453 0.77558845 0.89434394 0.58085884 0.85156256 -197.67453 0 1722200 -197.67453 -197.67453 -0.016347391 -0.06978238 -0.036690201 0.057430408 -197.67453 0 1722300 -197.67453 -197.67453 -0.0027439274 0.00054540141 -0.0043398747 -0.0044373089 -197.67453 0 1722331 -197.67453 -197.67453 0.00096079431 0.0049889936 0.0030732553 -0.005179866 -197.67453 0 Loop time of 8.425 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.673480493 -197.674533786 -197.674533786 Force two-norm initial, final = 0.389942 2.76404e-05 Force max component initial, final = 0.356181 1.66605e-05 Final line search alpha, max atom move = 1 1.66605e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1733 | 7.1733 | 7.1733 | 0.0 | 85.14 Neigh | 0.6141 | 0.6141 | 0.6141 | 0.0 | 7.29 Comm | 0.19004 | 0.19004 | 0.19004 | 0.0 | 2.26 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.4464 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23156 ave 23156 max 23156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23156 Ave neighs/atom = 199.621 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 : 1722331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722331 -197.72735 -197.72735 -24.061133 61.133196 4.3265125 -137.64311 -197.72735 0 1722400 -197.72879 -197.72879 -10.075084 -13.513147 -8.6495796 -8.0625249 -197.72879 0 1722500 -197.72886 -197.72886 3.696946 2.7908582 0.58532493 7.7146549 -197.72886 0 1722600 -197.72887 -197.72887 0.79466526 1.0092397 0.84099825 0.53375786 -197.72887 0 1722700 -197.72887 -197.72887 -0.0023521045 0.011246063 0.012358471 -0.030660847 -197.72887 0 1722800 -197.72887 -197.72887 0.028353761 0.0042138428 0.059913797 0.020933644 -197.72887 0 1722900 -197.72887 -197.72887 0.0034937854 0.0046656861 0.011742888 -0.0059272184 -197.72887 0 1723000 -197.72887 -197.72887 0.0036440585 -0.0090435446 0.011544006 0.0084317144 -197.72887 0 1723100 -197.72887 -197.72887 0.0012555187 0.0015165085 0.00117934 0.0010707075 -197.72887 0 1723200 -197.72887 -197.72887 7.5902029e-09 -4.8413665e-08 3.5795417e-08 3.5388857e-08 -197.72887 0 1723223 -197.72887 -197.72887 5.3140592e-08 6.4231721e-08 2.7728439e-08 6.7461617e-08 -197.72887 0 Loop time of 15.6706 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.727347896 -197.728874415 -197.728874415 Force two-norm initial, final = 0.491726 3.2069e-10 Force max component initial, final = 0.442581 2.16951e-10 Final line search alpha, max atom move = 1 2.16951e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 85.02 Neigh | 1.2099 | 1.2099 | 1.2099 | 0.0 | 7.72 Comm | 0.27067 | 0.27067 | 0.27067 | 0.0 | 1.73 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.14 Other | | 0.8444 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 222 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723223 -197.78886 -197.78886 -30.044566 61.667771 3.4679492 -155.26942 -197.78886 0 1723300 -197.79076 -197.79076 -4.4337649 -11.619669 -3.5494256 1.8677999 -197.79076 0 1723400 -197.79086 -197.79086 -0.18693287 1.2259703 0.83664422 -2.6234131 -197.79086 0 1723500 -197.7909 -197.7909 -0.74364182 -1.2292002 -0.95874072 -0.042984577 -197.7909 0 1723600 -197.7909 -197.7909 0.39739974 0.8018486 1.127068 -0.73671743 -197.7909 0 1723700 -197.7909 -197.7909 0.25487435 0.39701982 0.20241642 0.16518682 -197.7909 0 1723800 -197.79091 -197.79091 -0.028404122 -0.0081595976 -0.0090296399 -0.068023128 -197.79091 0 1723900 -197.79091 -197.79091 0.0023235574 0.0044393593 -0.0027966417 0.0053279545 -197.79091 0 1724000 -197.79091 -197.79091 -0.0096495627 -0.014292432 -0.0036604939 -0.010995763 -197.79091 0 1724100 -197.79091 -197.79091 -3.5337752e-07 -9.8395852e-06 1.0594644e-05 -1.8151918e-06 -197.79091 0 1724200 -197.79091 -197.79091 -7.2413754e-08 -9.9778632e-08 -5.9668775e-08 -5.7793854e-08 -197.79091 0 1724300 -197.79091 -197.79091 -4.1033055e-09 -6.229481e-09 -2.215334e-10 -5.8589019e-09 -197.79091 0 1724390 -197.79091 -197.79091 6.690363e-10 -2.4149643e-10 1.0258449e-09 1.2227604e-09 -197.79091 0 Loop time of 20.8264 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.788856651 -197.790905063 -197.790905063 Force two-norm initial, final = 0.545761 6.33911e-12 Force max component initial, final = 0.49914 3.93131e-12 Final line search alpha, max atom move = 1 3.93131e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.751 | 17.751 | 17.751 | 0.0 | 85.23 Neigh | 1.44 | 1.44 | 1.44 | 0.0 | 6.91 Comm | 0.55674 | 0.55674 | 0.55674 | 0.0 | 2.67 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.043076 | 0.043076 | 0.043076 | 0.0 | 0.21 Other | | 1.035 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 332 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724390 -197.85656 -197.85656 -32.445591 62.814315 7.5643099 -167.7154 -197.85656 0 1724400 -197.85814 -197.85814 24.781493 46.279193 -44.57826 72.643546 -197.85814 0 1724500 -197.85889 -197.85889 -0.04932238 -1.6177712 -7.1747992 8.6446032 -197.85889 0 1724600 -197.85891 -197.85891 -0.26625932 -0.51952527 -0.39893416 0.11968148 -197.85891 0 1724700 -197.85891 -197.85891 -0.17821432 -0.37733311 0.18933405 -0.34664388 -197.85891 0 1724800 -197.85891 -197.85891 -0.091452539 -0.14804932 -0.056013759 -0.07029454 -197.85891 0 1724900 -197.85891 -197.85891 -0.04302408 -0.039531504 -0.038165111 -0.051375626 -197.85891 0 1725000 -197.85891 -197.85891 -0.0034417479 -0.016675915 -0.0020623561 0.0084130276 -197.85891 0 1725100 -197.85891 -197.85891 -0.011310098 -0.00013383095 -0.010676653 -0.02311981 -197.85891 0 1725200 -197.85891 -197.85891 -5.9225191e-05 -1.9956671e-05 -8.3308723e-05 -7.4410179e-05 -197.85891 0 1725296 -197.85891 -197.85891 -6.0909063e-06 4.9984272e-06 -3.9555218e-06 -1.9315624e-05 -197.85891 0 Loop time of 15.6043 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856556248 -197.858910803 -197.858910803 Force two-norm initial, final = 0.585517 6.56814e-08 Force max component initial, final = 0.538982 6.20845e-08 Final line search alpha, max atom move = 1 6.20845e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.722 | 13.722 | 13.722 | 0.0 | 87.94 Neigh | 0.73099 | 0.73099 | 0.73099 | 0.0 | 4.68 Comm | 0.38541 | 0.38541 | 0.38541 | 0.0 | 2.47 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.14 Other | | 0.7436 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23401 ave 23401 max 23401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23401 Ave neighs/atom = 201.733 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725296 -197.92737 -197.92737 -42.546499 51.590247 8.7395612 -187.96931 -197.92737 0 1725300 -197.92888 -197.92888 61.435682 111.2228 117.43675 -44.352504 -197.92888 0 1725400 -197.93006 -197.93006 3.1048719 4.337611 11.37041 -6.3934055 -197.93006 0 1725500 -197.9301 -197.9301 -3.8746952 -3.5545137 -2.4575867 -5.6119852 -197.9301 0 1725600 -197.93011 -197.93011 -0.1817042 0.30681906 0.24222399 -1.0941557 -197.93011 0 1725700 -197.93011 -197.93011 -0.015111429 -0.028081456 0.0094512903 -0.02670412 -197.93011 0 1725800 -197.93011 -197.93011 -0.021610374 -0.021359822 -0.027650752 -0.015820549 -197.93011 0 1725900 -197.93011 -197.93011 -0.016743321 -0.011686019 -0.017160146 -0.021383799 -197.93011 0 1726000 -197.93011 -197.93011 -0.0053458438 -0.24000934 0.022042004 0.20192981 -197.93011 0 1726100 -197.93011 -197.93011 0.018017071 0.013213596 0.021601162 0.019236457 -197.93011 0 1726200 -197.93011 -197.93011 0.00016839007 3.653381e-06 0.00037898942 0.00012252742 -197.93011 0 1726300 -197.93011 -197.93011 1.7251601e-07 -4.7503239e-07 1.394453e-06 -4.0187264e-07 -197.93011 0 1726400 -197.93011 -197.93011 2.0477587e-07 -9.6460735e-08 1.3488567e-06 -6.380683e-07 -197.93011 0 1726500 -197.93011 -197.93011 -1.0768247e-09 1.4129863e-08 -1.3098141e-08 -4.2621958e-09 -197.93011 0 1726583 -197.93011 -197.93011 -4.6750199e-10 2.2995984e-10 -5.8443701e-10 -1.0480288e-09 -197.93011 0 Loop time of 22.5298 on 1 procs for 1287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927369089 -197.930110341 -197.930110341 Force two-norm initial, final = 0.636602 4.53544e-12 Force max component initial, final = 0.603899 3.36772e-12 Final line search alpha, max atom move = 1 3.36772e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.679 | 19.679 | 19.679 | 0.0 | 87.35 Neigh | 1.2309 | 1.2309 | 1.2309 | 0.0 | 5.46 Comm | 0.42085 | 0.42085 | 0.42085 | 0.0 | 1.87 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0026672 | 0.0026672 | 0.0026672 | 0.0 | 0.01 Other | | 1.196 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23327 ave 23327 max 23327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23327 Ave neighs/atom = 201.095 Neighbor list builds = 283 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726583 -197.99847 -197.99847 -36.346048 53.078861 16.53347 -178.65048 -197.99847 0 1726600 -198.00072 -198.00072 -12.190301 1.1404843 -63.433311 25.721925 -198.00072 0 1726700 -198.00116 -198.00116 1.1034402 4.6931616 2.5209729 -3.9038138 -198.00116 0 1726800 -198.00118 -198.00118 -0.039585443 0.69946301 -0.15309136 -0.66512798 -198.00118 0 1726900 -198.00118 -198.00118 -0.01266279 -0.038698326 0.59783166 -0.59712171 -198.00118 0 1727000 -198.00118 -198.00118 -0.0015281544 0.0018386499 0.0029149603 -0.0093380734 -198.00118 0 1727100 -198.00118 -198.00118 -0.004791779 -0.009648269 -0.0017332511 -0.002993817 -198.00118 0 1727185 -198.00118 -198.00118 0.0084824864 0.010949977 0.0052494732 0.0092480087 -198.00118 0 Loop time of 10.7197 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.998471427 -198.001182795 -198.001182795 Force two-norm initial, final = 0.610677 4.91901e-05 Force max component initial, final = 0.573783 3.51499e-05 Final line search alpha, max atom move = 1 3.51499e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0001 | 9.0001 | 9.0001 | 0.0 | 83.96 Neigh | 0.82297 | 0.82297 | 0.82297 | 0.0 | 7.68 Comm | 0.27273 | 0.27273 | 0.27273 | 0.0 | 2.54 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.01 Other | | 0.6225 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 172 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727185 -198.06552 -198.06552 -31.350588 47.936981 24.18478 -166.17352 -198.06552 0 1727200 -198.06727 -198.06727 0.47422753 7.3318689 -1.1070221 -4.8021641 -198.06727 0 1727300 -198.06779 -198.06779 -3.0539678 -0.90925177 -2.038058 -6.2145935 -198.06779 0 1727400 -198.06782 -198.06782 2.383153 2.7654531 3.054819 1.3291868 -198.06782 0 1727500 -198.06783 -198.06783 0.76255115 0.059448336 1.0926669 1.1355382 -198.06783 0 1727600 -198.06783 -198.06783 0.0092159753 0.0086826223 0.0021116895 0.016853614 -198.06783 0 1727700 -198.06783 -198.06783 0.0017166225 -0.0019430303 0.014368024 -0.0072751262 -198.06783 0 1727800 -198.06783 -198.06783 0.00010301918 0.00024121322 0.000321913 -0.00025406869 -198.06783 0 1727884 -198.06783 -198.06783 0.00016902558 -0.00051982945 0.00012543584 0.00090147035 -198.06783 0 Loop time of 12.6717 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.065515965 -198.067827995 -198.067827995 Force two-norm initial, final = 0.569793 3.36941e-06 Force max component initial, final = 0.533551 2.8952e-06 Final line search alpha, max atom move = 1 2.8952e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 82.76 Neigh | 1.171 | 1.171 | 1.171 | 0.0 | 9.24 Comm | 0.31178 | 0.31178 | 0.31178 | 0.0 | 2.46 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.01 Other | | 0.7006 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 250 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727884 -198.12415 -198.12415 -24.718938 36.886729 19.687065 -130.73061 -198.12415 0 1727900 -198.12542 -198.12542 -8.0060802 -9.0651825 -3.9712465 -10.981811 -198.12542 0 1728000 -198.12573 -198.12573 -1.3225506 -3.1643101 -1.8499378 1.0465961 -198.12573 0 1728100 -198.12577 -198.12577 -0.54415533 0.091749565 0.10715173 -1.8313673 -198.12577 0 1728200 -198.12578 -198.12578 -0.72329616 -0.44049444 -0.025115485 -1.7042786 -198.12578 0 1728300 -198.12578 -198.12578 -0.00013841442 -0.011829615 -0.0015033594 0.012917731 -198.12578 0 1728400 -198.12578 -198.12578 0.0080940915 0.010382629 0.01666745 -0.0027678048 -198.12578 0 1728500 -198.12578 -198.12578 0.00037249225 0.00091414016 0.00082771061 -0.000624374 -198.12578 0 1728600 -198.12578 -198.12578 -5.5006185e-05 -7.473718e-05 -3.9813648e-05 -5.0467725e-05 -198.12578 0 1728679 -198.12578 -198.12578 1.4108439e-07 1.1490406e-07 -6.9529733e-09 3.1530209e-07 -198.12578 0 Loop time of 14.4034 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124154839 -198.125781686 -198.125781686 Force two-norm initial, final = 0.449188 8.46262e-09 Force max component initial, final = 0.419657 2.136e-09 Final line search alpha, max atom move = 1 2.136e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 82.75 Neigh | 1.3799 | 1.3799 | 1.3799 | 0.0 | 9.58 Comm | 0.40012 | 0.40012 | 0.40012 | 0.0 | 2.78 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.021996 | 0.021996 | 0.021996 | 0.0 | 0.15 Other | | 0.6824 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 282 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728679 -198.17033 -198.17033 -31.64773 4.3593401 15.03213 -114.33466 -198.17033 0 1728700 -198.17125 -198.17125 5.5401674 12.180164 1.5081156 2.9322232 -198.17125 0 1728800 -198.17144 -198.17144 -3.9788984 -2.3582129 -5.5335857 -4.0448967 -198.17144 0 1728900 -198.17147 -198.17147 1.0015345 0.35859873 -0.085783227 2.7317879 -198.17147 0 1729000 -198.17147 -198.17147 0.1762051 0.239759 0.023532476 0.26532384 -198.17147 0 1729100 -198.17147 -198.17147 0.012046894 0.013726837 0.0051822547 0.017231589 -198.17147 0 1729200 -198.17147 -198.17147 0.001643894 0.0068548369 0.0014644543 -0.0033876093 -198.17147 0 1729300 -198.17147 -198.17147 -4.7097406e-05 0.00040864818 -6.5163751e-05 -0.00048477665 -198.17147 0 1729372 -198.17147 -198.17147 -7.5609533e-07 -1.7059262e-06 8.2402439e-06 -8.8026036e-06 -198.17147 0 Loop time of 12.427 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17033069 -198.171474379 -198.171474379 Force two-norm initial, final = 0.377094 4.77119e-08 Force max component initial, final = 0.366963 2.8256e-08 Final line search alpha, max atom move = 1 2.8256e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.437 | 10.437 | 10.437 | 0.0 | 83.99 Neigh | 1.0984 | 1.0984 | 1.0984 | 0.0 | 8.84 Comm | 0.3062 | 0.3062 | 0.3062 | 0.0 | 2.46 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.038036 | 0.038036 | 0.038036 | 0.0 | 0.31 Other | | 0.5473 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23220 ave 23220 max 23220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23220 Ave neighs/atom = 200.172 Neighbor list builds = 242 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729372 -198.20141 -198.20141 -22.30608 -22.706169 30.175753 -74.387825 -198.20141 0 1729400 -198.20184 -198.20184 7.495695 17.370054 1.8683476 3.2486836 -198.20184 0 1729500 -198.20192 -198.20192 0.013620804 0.39676718 0.23178887 -0.58769363 -198.20192 0 1729600 -198.20192 -198.20192 -0.86482103 -0.40865871 -0.72544834 -1.4603561 -198.20192 0 1729700 -198.20192 -198.20192 0.064513788 -0.047898051 0.021014904 0.22042451 -198.20192 0 1729800 -198.20192 -198.20192 0.00024110111 0.0032042142 0.0034688345 -0.0059497454 -198.20192 0 1729900 -198.20192 -198.20192 8.6833616e-07 1.1504702e-05 1.2825784e-05 -2.1725478e-05 -198.20192 0 1730000 -198.20192 -198.20192 -2.2213931e-06 9.355543e-06 -2.4118866e-06 -1.3607836e-05 -198.20192 0 1730100 -198.20192 -198.20192 2.7842987e-06 -6.2160233e-06 1.1545307e-05 3.0236119e-06 -198.20192 0 1730139 -198.20192 -198.20192 -9.8442462e-10 8.1209777e-08 3.5198994e-08 -1.1936204e-07 -198.20192 0 Loop time of 13.0632 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201405356 -198.201921151 -198.201921151 Force two-norm initial, final = 0.271882 6.63508e-10 Force max component initial, final = 0.238703 3.83049e-10 Final line search alpha, max atom move = 1 3.83049e-10 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.628 | 11.628 | 11.628 | 0.0 | 89.01 Neigh | 0.45949 | 0.45949 | 0.45949 | 0.0 | 3.52 Comm | 0.33795 | 0.33795 | 0.33795 | 0.0 | 2.59 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.17 Other | | 0.6155 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730139 -198.21588 -198.21588 -9.494319 -39.079309 41.623632 -31.02728 -198.21588 0 1730200 -198.216 -198.216 -0.13709887 -0.018623645 -0.20102123 -0.19165173 -198.216 0 1730300 -198.21601 -198.21601 -0.24624457 -0.0085351127 -0.42745494 -0.30274367 -198.21601 0 1730400 -198.21601 -198.21601 -0.12403709 -0.1395615 -0.084540019 -0.14800977 -198.21601 0 1730500 -198.21601 -198.21601 0.040321286 0.087180016 0.027289436 0.0064944051 -198.21601 0 1730600 -198.21601 -198.21601 -0.0015172157 0.00097622652 0.0014494659 -0.0069773394 -198.21601 0 1730700 -198.21601 -198.21601 0.00012075139 3.0054266e-08 0.00046971084 -0.00010748672 -198.21601 0 1730800 -198.21601 -198.21601 0.00022825757 0.00081629734 0.00031836196 -0.00044988659 -198.21601 0 1730900 -198.21601 -198.21601 -8.4338787e-08 -7.0888572e-07 3.4386679e-07 1.1200257e-07 -198.21601 0 1731000 -198.21601 -198.21601 1.6320954e-08 -3.2644454e-08 6.6312203e-08 1.5295114e-08 -198.21601 0 1731100 -198.21601 -198.21601 2.1808168e-09 2.0645539e-11 4.3037455e-09 2.2180592e-09 -198.21601 0 1731163 -198.21601 -198.21601 7.5878276e-10 2.4204095e-09 1.2410792e-09 -1.3851404e-09 -198.21601 0 Loop time of 16.8861 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215882419 -198.216007501 -198.216007501 Force two-norm initial, final = 0.209644 9.89674e-12 Force max component initial, final = 0.133547 7.76656e-12 Final line search alpha, max atom move = 1 7.76656e-12 Iterations, force evaluations = 1024 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.601 | 15.601 | 15.601 | 0.0 | 92.39 Neigh | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.82 Comm | 0.32917 | 0.32917 | 0.32917 | 0.0 | 1.95 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.042884 | 0.042884 | 0.042884 | 0.0 | 0.25 Other | | 0.774 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1731163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731163 -198.21364 -198.21364 0.6935985 -53.105895 49.032978 6.1537119 -198.21364 0 1731200 -198.21369 -198.21369 -0.22197513 -0.15163415 -0.6875088 0.17321756 -198.21369 0 1731300 -198.2137 -198.2137 -0.2934068 -0.35783732 -0.19041531 -0.33196776 -198.2137 0 1731400 -198.2137 -198.2137 0.0033994176 0.056396312 -0.042208837 -0.0039892221 -198.2137 0 1731500 -198.2137 -198.2137 -0.024394028 -0.040247101 -0.010917896 -0.022017086 -198.2137 0 1731600 -198.2137 -198.2137 0.0035360557 0.015944796 -0.0060686569 0.00073202806 -198.2137 0 1731700 -198.2137 -198.2137 0.00021341468 0.00012341616 0.00037471824 0.00014210964 -198.2137 0 1731800 -198.2137 -198.2137 5.1197403e-05 0.00019171034 -4.587304e-05 7.7549082e-06 -198.2137 0 1731900 -198.2137 -198.2137 1.1199697e-07 -8.0841736e-06 8.2128258e-06 2.0733871e-07 -198.2137 0 1732000 -198.2137 -198.2137 -3.9440287e-09 -2.3890097e-09 -7.1589857e-09 -2.2840907e-09 -198.2137 0 1732061 -198.2137 -198.2137 2.9999438e-09 7.8881402e-10 3.6349349e-09 4.5760824e-09 -198.2137 0 Loop time of 14.6942 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 = -198.213643639 -198.213696096 -198.213696096 Force two-norm initial, final = 0.232876 2.21583e-11 Force max component initial, final = 0.170377 1.4681e-11 Final line search alpha, max atom move = 1 1.4681e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.763 | 13.763 | 13.763 | 0.0 | 93.67 Neigh | 0.041466 | 0.041466 | 0.041466 | 0.0 | 0.28 Comm | 0.20318 | 0.20318 | 0.20318 | 0.0 | 1.38 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 0.6841 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23309 ave 23309 max 23309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23309 Ave neighs/atom = 200.94 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 : 1732061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732061 -198.19696 -198.19696 7.1010548 -67.773566 51.333637 37.743094 -198.19696 0 1732100 -198.19715 -198.19715 3.3125595 2.7155125 3.6926335 3.5295324 -198.19715 0 1732200 -198.19716 -198.19716 0.078776115 -0.030311745 -0.14661289 0.41325298 -198.19716 0 1732300 -198.19716 -198.19716 -0.0050044823 -0.0010978643 0.0036484785 -0.017564061 -198.19716 0 1732400 -198.19716 -198.19716 -0.0026529395 0.053574983 0.0017998482 -0.06333365 -198.19716 0 1732500 -198.19716 -198.19716 0.00013707045 -5.3209604e-05 0.00081740787 -0.00035298693 -198.19716 0 1732600 -198.19716 -198.19716 2.7182127e-05 5.4143799e-05 4.6769804e-05 -1.9367223e-05 -198.19716 0 1732700 -198.19716 -198.19716 4.6796425e-06 4.7626967e-06 5.6043786e-06 3.6718523e-06 -198.19716 0 1732800 -198.19716 -198.19716 -2.6775309e-07 -1.999758e-07 -2.0492356e-07 -3.983599e-07 -198.19716 0 1732900 -198.19716 -198.19716 6.2476133e-10 1.9661931e-09 -9.1711599e-10 8.2520687e-10 -198.19716 0 1733000 -198.19716 -198.19716 1.8251011e-10 1.1901072e-10 1.6651833e-10 2.6200128e-10 -198.19716 0 1733011 -198.19716 -198.19716 -3.1105438e-10 -3.4853661e-10 -3.6132715e-10 -2.2329939e-10 -198.19716 0 Loop time of 15.7369 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196964564 -198.19716289 -198.19716289 Force two-norm initial, final = 0.299617 2.5451e-12 Force max component initial, final = 0.217436 1.15901e-12 Final line search alpha, max atom move = 1 1.15901e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.394 | 14.394 | 14.394 | 0.0 | 91.47 Neigh | 0.2119 | 0.2119 | 0.2119 | 0.0 | 1.35 Comm | 0.24914 | 0.24914 | 0.24914 | 0.0 | 1.58 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.01 Other | | 0.8792 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23285 ave 23285 max 23285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23285 Ave neighs/atom = 200.733 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 : 1733011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733011 -198.1697 -198.1697 5.8635485 -88.949129 51.216587 55.323187 -198.1697 0 1733100 -198.17008 -198.17008 -2.0452859 -2.5700348 -0.14974243 -3.4160804 -198.17008 0 1733200 -198.1701 -198.1701 1.9335494 1.2565043 2.3714405 2.1727033 -198.1701 0 1733300 -198.1701 -198.1701 -0.1428129 -0.034756288 0.026946938 -0.42062936 -198.1701 0 1733400 -198.1701 -198.1701 -0.0044301163 -0.0048704862 -0.0092760742 0.00085621144 -198.1701 0 1733500 -198.1701 -198.1701 -0.00031432008 -0.00079122035 -0.00045236532 0.00030062543 -198.1701 0 1733600 -198.1701 -198.1701 -0.00037314582 -0.00013190888 -0.00037353388 -0.0006139947 -198.1701 0 1733700 -198.1701 -198.1701 -7.3232935e-05 2.7048702e-05 -0.0001222143 -0.00012453321 -198.1701 0 1733729 -198.1701 -198.1701 2.0296283e-08 1.301638e-05 7.1875233e-06 -2.0143015e-05 -198.1701 0 Loop time of 12.3944 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169703578 -198.170098927 -198.170098927 Force two-norm initial, final = 0.37635 1.11128e-07 Force max component initial, final = 0.285386 6.46187e-08 Final line search alpha, max atom move = 1 6.46187e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 88.29 Neigh | 0.63003 | 0.63003 | 0.63003 | 0.0 | 5.08 Comm | 0.22238 | 0.22238 | 0.22238 | 0.0 | 1.79 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.01 Other | | 0.597 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23266 ave 23266 max 23266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23266 Ave neighs/atom = 200.569 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 : 1733729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733729 -198.19935 -198.19935 -12.930991 1.8460408 24.677646 -65.31666 -198.19935 0 1733800 -198.19975 -198.19975 -3.1308552 -4.9790542 -3.0045145 -1.4089968 -198.19975 0 1733900 -198.19976 -198.19976 0.011213774 0.10194132 -0.04619711 -0.02210289 -198.19976 0 1734000 -198.19976 -198.19976 -0.021910711 -0.042071254 -0.018896201 -0.004764676 -198.19976 0 1734100 -198.19976 -198.19976 0.0026394636 0.00013237248 0.00074857763 0.0070374408 -198.19976 0 1734113 -198.19976 -198.19976 -0.0036505456 -0.0032749923 -0.0026077882 -0.0050688565 -198.19976 0 Loop time of 6.6554 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19934709 -198.19976359 -198.19976359 Force two-norm initial, final = 0.228441 2.72829e-05 Force max component initial, final = 0.209571 1.62655e-05 Final line search alpha, max atom move = 1 1.62655e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0009 | 6.0009 | 6.0009 | 0.0 | 90.17 Neigh | 0.24028 | 0.24028 | 0.24028 | 0.0 | 3.61 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 1.82 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.01 Other | | 0.2923 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1734113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734113 -198.1698 -198.1698 7.0584155 -94.122768 54.691262 60.606752 -198.1698 0 1734200 -198.17025 -198.17025 -0.96520841 -3.0865591 -0.15560949 0.34654337 -198.17025 0 1734300 -198.17026 -198.17026 0.10917822 0.14570487 0.085222071 0.096607729 -198.17026 0 1734400 -198.17026 -198.17026 0.056520406 0.027462054 0.077077754 0.065021411 -198.17026 0 1734500 -198.17026 -198.17026 0.00017529484 0.019213584 0.010551739 -0.029239438 -198.17026 0 1734600 -198.17026 -198.17026 9.1081418e-05 -0.00011158852 -0.00042265146 0.00080748424 -198.17026 0 1734699 -198.17026 -198.17026 2.3546313e-06 1.5248409e-06 2.709723e-07 5.2680806e-06 -198.17026 0 Loop time of 9.85223 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169796827 -198.170259511 -198.170259511 Force two-norm initial, final = 0.402208 1.90647e-08 Force max component initial, final = 0.301972 1.68991e-08 Final line search alpha, max atom move = 1 1.68991e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0105 | 9.0105 | 9.0105 | 0.0 | 91.46 Neigh | 0.22514 | 0.22514 | 0.22514 | 0.0 | 2.29 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 1.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.01 Other | | 0.4449 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23074 ave 23074 max 23074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23074 Ave neighs/atom = 198.914 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 : 1734699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734699 -198.13695 -198.13695 20.769804 -76.218224 57.889948 80.637688 -198.13695 0 1734700 -198.13705 -198.13705 -20.200436 -25.608484 -5.7014158 -29.291409 -198.13705 0 1734800 -198.13755 -198.13755 -0.96201587 -1.3040924 -2.1189024 0.53694721 -198.13755 0 1734900 -198.13757 -198.13757 -1.3709011 -1.6013986 -0.55084134 -1.9604632 -198.13757 0 1735000 -198.13757 -198.13757 -0.015414275 -0.027492732 -0.021722623 0.00297253 -198.13757 0 1735100 -198.13757 -198.13757 0.0114213 0.030124437 0.049322101 -0.045182637 -198.13757 0 1735200 -198.13757 -198.13757 4.929318e-05 0.00052282716 0.00019294863 -0.00056789625 -198.13757 0 1735268 -198.13757 -198.13757 1.3027742e-06 2.2375158e-05 1.1166676e-05 -2.9633511e-05 -198.13757 0 Loop time of 10.1322 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136951197 -198.137570253 -198.137570253 Force two-norm initial, final = 0.404823 1.26326e-07 Force max component initial, final = 0.25872 9.50678e-08 Final line search alpha, max atom move = 1 9.50678e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6127 | 8.6127 | 8.6127 | 0.0 | 85.00 Neigh | 0.72276 | 0.72276 | 0.72276 | 0.0 | 7.13 Comm | 0.25772 | 0.25772 | 0.25772 | 0.0 | 2.54 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.5376 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735268 -198.10491 -198.10491 32.692245 -43.905929 54.327819 87.654846 -198.10491 0 1735300 -198.10548 -198.10548 -1.7493377 -0.87411077 -2.249878 -2.1240243 -198.10548 0 1735400 -198.10554 -198.10554 -0.21811263 0.45883929 -0.13827833 -0.97489884 -198.10554 0 1735500 -198.10554 -198.10554 -0.3474422 -0.36966962 -0.28066739 -0.39198958 -198.10554 0 1735600 -198.10554 -198.10554 -0.0638997 0.012716932 -0.0077971536 -0.19661888 -198.10554 0 1735700 -198.10554 -198.10554 -0.0013594484 -0.00066811101 -0.0021438122 -0.0012664219 -198.10554 0 1735800 -198.10554 -198.10554 -3.990613e-05 -2.9536643e-05 -3.9700258e-05 -5.0481488e-05 -198.10554 0 1735900 -198.10554 -198.10554 6.1109974e-07 -6.6229284e-07 -4.9753952e-07 2.9931316e-06 -198.10554 0 1736000 -198.10554 -198.10554 1.7922403e-10 -5.8174744e-09 7.724839e-09 -1.3696925e-09 -198.10554 0 1736100 -198.10554 -198.10554 -1.9282225e-09 1.2199529e-08 3.8069785e-09 -2.1791175e-08 -198.10554 0 1736200 -198.10554 -198.10554 4.3012766e-09 3.3903826e-09 4.3388791e-09 5.1745681e-09 -198.10554 0 1736223 -198.10554 -198.10554 8.0883731e-10 -1.0120484e-09 -8.8728432e-10 4.3258447e-09 -198.10554 0 Loop time of 16.151 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.104906147 -198.105542838 -198.105542838 Force two-norm initial, final = 0.363479 1.49367e-11 Force max component initial, final = 0.28127 1.38806e-11 Final line search alpha, max atom move = 1 1.38806e-11 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.555 | 14.555 | 14.555 | 0.0 | 90.12 Neigh | 0.51188 | 0.51188 | 0.51188 | 0.0 | 3.17 Comm | 0.27748 | 0.27748 | 0.27748 | 0.0 | 1.72 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.01 Other | | 0.8047 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 93 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 : 1736223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736223 -198.07707 -198.07707 12.701569 -60.633431 33.69652 65.041619 -198.07707 0 1736300 -198.07746 -198.07746 -0.53530249 -0.64433281 -0.43079162 -0.53078304 -198.07746 0 1736400 -198.07748 -198.07748 -0.037608244 -0.026195487 -0.037513976 -0.049115269 -198.07748 0 1736500 -198.07748 -198.07748 -0.026613448 -0.018531759 -0.0883165 0.027007917 -198.07748 0 1736600 -198.07748 -198.07748 0.01671968 0.031584309 -0.021712416 0.040287146 -198.07748 0 1736700 -198.07748 -198.07748 0.040172006 0.030489575 0.040553485 0.049472956 -198.07748 0 1736800 -198.07748 -198.07748 0.0079816179 0.0034637241 0.01539954 0.0050815891 -198.07748 0 1736814 -198.07748 -198.07748 0.0053548587 0.0077461515 0.0037061851 0.0046122394 -198.07748 0 Loop time of 10.1047 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077070371 -198.077478752 -198.077478752 Force two-norm initial, final = 0.308254 4.70026e-05 Force max component initial, final = 0.208751 2.48692e-05 Final line search alpha, max atom move = 1 2.48692e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0168 | 9.0168 | 9.0168 | 0.0 | 89.23 Neigh | 0.33703 | 0.33703 | 0.33703 | 0.0 | 3.34 Comm | 0.2214 | 0.2214 | 0.2214 | 0.0 | 2.19 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.528 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 1736814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736814 -198.05547 -198.05547 9.7938041 -45.859505 24.129496 51.111422 -198.05547 0 1736900 -198.05571 -198.05571 -0.45510408 1.3391579 -1.9343612 -0.77010895 -198.05571 0 1737000 -198.05572 -198.05572 -0.21872923 -0.036907837 0.33162717 -0.95090701 -198.05572 0 1737100 -198.05572 -198.05572 -0.17071536 -0.12414875 -0.22358995 -0.16440737 -198.05572 0 1737200 -198.05572 -198.05572 -0.020722579 -0.02907623 0.0041697963 -0.037261302 -198.05572 0 1737300 -198.05572 -198.05572 0.0010889653 0.00095386825 0.0012154699 0.0010975579 -198.05572 0 1737400 -198.05572 -198.05572 -2.2952566e-06 -3.2792723e-06 -2.4233064e-06 -1.1831911e-06 -198.05572 0 1737500 -198.05572 -198.05572 1.3973787e-06 2.0560412e-06 1.3319958e-06 8.0409902e-07 -198.05572 0 1737600 -198.05572 -198.05572 2.4980512e-08 3.6320994e-08 3.3694687e-08 4.9258548e-09 -198.05572 0 1737688 -198.05572 -198.05572 4.151284e-10 4.6692416e-10 7.4515253e-10 3.3308526e-11 -198.05572 0 Loop time of 14.6102 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 = -198.055471892 -198.05571658 -198.05571658 Force two-norm initial, final = 0.23608 4.76776e-12 Force max component initial, final = 0.164061 2.39177e-12 Final line search alpha, max atom move = 1 2.39177e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.2 | 13.2 | 13.2 | 0.0 | 90.35 Neigh | 0.38727 | 0.38727 | 0.38727 | 0.0 | 2.65 Comm | 0.26706 | 0.26706 | 0.26706 | 0.0 | 1.83 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.01 Other | | 0.7537 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1737688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737688 -198.04241 -198.04241 5.6020002 -31.042685 14.495963 33.352723 -198.04241 0 1737700 -198.04249 -198.04249 -0.27911253 -0.039516677 -0.8653329 0.067511994 -198.04249 0 1737800 -198.04251 -198.04251 -0.1536302 0.07088713 -0.37384227 -0.15793548 -198.04251 0 1737900 -198.04251 -198.04251 -0.099232743 0.074305074 -0.041642678 -0.33036062 -198.04251 0 1738000 -198.04251 -198.04251 0.0024618837 0.012932888 0.095945626 -0.10149286 -198.04251 0 1738100 -198.04251 -198.04251 -0.010297898 -0.015913981 0.010950177 -0.025929891 -198.04251 0 1738200 -198.04251 -198.04251 -0.0095739774 -0.013078713 -0.026261274 0.010618055 -198.04251 0 1738300 -198.04251 -198.04251 -0.0039349022 -0.011223949 0.0014645269 -0.0020452844 -198.04251 0 1738400 -198.04251 -198.04251 0.017249953 0.066931408 0.055654616 -0.070836165 -198.04251 0 1738500 -198.04251 -198.04251 -0.00044397373 -0.0044831408 0.0018185167 0.001332703 -198.04251 0 1738600 -198.04251 -198.04251 -9.0667652e-05 -0.00019778861 -0.00039853765 0.0003243233 -198.04251 0 1738700 -198.04251 -198.04251 -1.5705933e-05 -1.4004031e-05 -1.4422242e-05 -1.8691528e-05 -198.04251 0 1738799 -198.04251 -198.04251 1.3820951e-08 3.7459319e-07 -3.7473045e-07 4.1600111e-08 -198.04251 0 Loop time of 18.2819 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.042408819 -198.042512559 -198.042512559 Force two-norm initial, final = 0.155055 1.71832e-09 Force max component initial, final = 0.107065 1.20289e-09 Final line search alpha, max atom move = 1 1.20289e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.621 | 16.621 | 16.621 | 0.0 | 90.91 Neigh | 0.30497 | 0.30497 | 0.30497 | 0.0 | 1.67 Comm | 0.37138 | 0.37138 | 0.37138 | 0.0 | 2.03 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.01 Other | | 0.9823 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 Neighbor list builds = 55 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 : 1738799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738799 -198.03818 -198.03818 10.569187 -9.0588252 6.5720073 34.19438 -198.03818 0 1738800 -198.03818 -198.03818 -5.5498376 -9.2923783 -4.3091763 -3.0479583 -198.03818 0 1738900 -198.03823 -198.03823 0.08177227 0.067982436 0.18576112 -0.0084267512 -198.03823 0 1739000 -198.03823 -198.03823 0.17134554 0.041321887 0.2679225 0.20479223 -198.03823 0 1739100 -198.03823 -198.03823 0.085245539 0.13968307 0.049212582 0.066840969 -198.03823 0 1739200 -198.03823 -198.03823 -0.0025370865 0.029641766 0.029460829 -0.066713854 -198.03823 0 1739300 -198.03823 -198.03823 6.7939619e-05 -0.00059539952 -0.00081570093 0.0016149193 -198.03823 0 1739400 -198.03823 -198.03823 -7.6879016e-05 -0.00057278402 -0.00029282032 0.00063496729 -198.03823 0 1739500 -198.03823 -198.03823 1.94466e-05 -3.8480157e-05 1.3707908e-05 8.3112049e-05 -198.03823 0 1739505 -198.03823 -198.03823 -3.2948009e-08 -4.2134895e-08 -1.3657404e-09 -5.5343391e-08 -198.03823 0 Loop time of 12.0249 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.038176888 -198.038228936 -198.038228936 Force two-norm initial, final = 0.115993 1.7994e-08 Force max component initial, final = 0.109771 4.79885e-09 Final line search alpha, max atom move = 0.5 2.39943e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 90.16 Neigh | 0.14116 | 0.14116 | 0.14116 | 0.0 | 1.17 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 0.95 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.01 Other | | 0.9257 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739505 -198.04196 -198.04196 7.3165217 10.523377 -3.0418815 14.468069 -198.04196 0 1739600 -198.04199 -198.04199 -0.65043237 -1.2079008 -1.5892573 0.84586096 -198.04199 0 1739700 -198.04199 -198.04199 -1.263329 -0.73969169 -0.74713897 -2.3031565 -198.04199 0 1739800 -198.04199 -198.04199 -0.011050248 0.090177411 0.14137037 -0.26469853 -198.04199 0 1739900 -198.04199 -198.04199 0.024662128 0.013717078 0.034971146 0.02529816 -198.04199 0 1740000 -198.04199 -198.04199 0.00018477482 0.0011035117 -0.0020097033 0.0014605161 -198.04199 0 1740100 -198.04199 -198.04199 2.9767893e-05 1.5318742e-05 1.5066197e-05 5.891874e-05 -198.04199 0 1740200 -198.04199 -198.04199 1.4284661e-06 2.1088288e-06 2.6860297e-06 -5.0946007e-07 -198.04199 0 1740300 -198.04199 -198.04199 1.7168283e-08 1.122198e-08 1.5956829e-08 2.4326041e-08 -198.04199 0 1740383 -198.04199 -198.04199 -8.0789374e-10 -1.5992744e-09 2.3052395e-10 -1.0549308e-09 -198.04199 0 Loop time of 15.3348 on 1 procs for 878 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 = -198.041959789 -198.041991289 -198.041991289 Force two-norm initial, final = 0.0587257 7.31251e-12 Force max component initial, final = 0.0464487 5.13441e-12 Final line search alpha, max atom move = 1 5.13441e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.843 | 13.843 | 13.843 | 0.0 | 90.27 Neigh | 0.23144 | 0.23144 | 0.23144 | 0.0 | 1.51 Comm | 0.38542 | 0.38542 | 0.38542 | 0.0 | 2.51 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.01 Other | | 0.8729 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1740383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740383 -198.05422 -198.05422 -11.512702 10.08138 -17.681305 -26.938182 -198.05422 0 1740400 -198.05429 -198.05429 -2.1914415 -1.818643 1.746879 -6.5025606 -198.05429 0 1740500 -198.0543 -198.0543 0.59442924 0.56956954 0.35591107 0.85780712 -198.0543 0 1740600 -198.0543 -198.0543 0.038720624 -0.043011475 -0.020978244 0.18015159 -198.0543 0 1740700 -198.0543 -198.0543 0.06611537 0.13496355 0.11280298 -0.049420418 -198.0543 0 1740800 -198.0543 -198.0543 -0.0025500453 -0.00029940852 -0.0016702683 -0.0056804592 -198.0543 0 1740900 -198.0543 -198.0543 0.00046647087 9.8497571e-05 0.00081584085 0.00048507419 -198.0543 0 1741000 -198.0543 -198.0543 -3.6103464e-07 6.1830206e-07 4.5407301e-07 -2.155479e-06 -198.0543 0 1741100 -198.0543 -198.0543 -7.8738144e-08 -9.826708e-08 -2.5717044e-08 -1.1223031e-07 -198.0543 0 1741200 -198.0543 -198.0543 -1.8164211e-09 -2.3540319e-09 1.0628132e-09 -4.1580446e-09 -198.0543 0 1741201 -198.0543 -198.0543 1.5016209e-09 6.1975712e-10 1.6843064e-09 2.2007991e-09 -198.0543 0 Loop time of 14.5048 on 1 procs for 818 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 = -198.054219357 -198.054301847 -198.054301847 Force two-norm initial, final = 0.110388 1.30785e-11 Force max component initial, final = 0.0864869 7.06576e-12 Final line search alpha, max atom move = 1 7.06576e-12 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.106 | 13.106 | 13.106 | 0.0 | 90.36 Neigh | 0.37743 | 0.37743 | 0.37743 | 0.0 | 2.60 Comm | 0.22589 | 0.22589 | 0.22589 | 0.0 | 1.56 Output | 0.016638 | 0.016638 | 0.016638 | 0.0 | 0.11 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.15 Other | | 0.7566 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1741201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741201 -198.07509 -198.07509 -6.5760205 43.799978 -26.972249 -36.55579 -198.07509 0 1741300 -198.07528 -198.07528 -0.55936527 -0.70653116 -0.43523189 -0.53633277 -198.07528 0 1741400 -198.07528 -198.07528 -0.045721803 0.065741588 0.01975113 -0.22265813 -198.07528 0 1741500 -198.07528 -198.07528 0.020619736 0.13265497 0.1908598 -0.26165556 -198.07528 0 1741600 -198.07528 -198.07528 0.0095238695 0.016527788 0.01854325 -0.0064994302 -198.07528 0 1741700 -198.07528 -198.07528 2.5246364e-05 1.7950069e-05 1.4192586e-05 4.3596436e-05 -198.07528 0 1741800 -198.07528 -198.07528 1.2688452e-07 -9.8677798e-07 1.105946e-06 2.6148553e-07 -198.07528 0 1741900 -198.07528 -198.07528 2.1599461e-09 3.6926646e-09 2.1773976e-09 6.0977601e-10 -198.07528 0 1742000 -198.07528 -198.07528 -2.159279e-10 5.917593e-10 1.1833969e-09 -2.4229399e-09 -198.07528 0 1742020 -198.07528 -198.07528 -3.7735359e-10 -1.774025e-10 -5.6583255e-10 -3.8882573e-10 -198.07528 0 Loop time of 14.1914 on 1 procs for 819 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 = -198.07509306 -198.075284498 -198.075284498 Force two-norm initial, final = 0.204741 3.16037e-12 Force max component initial, final = 0.140612 1.81664e-12 Final line search alpha, max atom move = 1 1.81664e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 92.13 Neigh | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.81 Comm | 0.29669 | 0.29669 | 0.29669 | 0.0 | 2.09 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.01 Other | | 0.7029 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 1742020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742020 -198.10241 -198.10241 -12.432471 54.198757 -31.73526 -59.76091 -198.10241 0 1742100 -198.1028 -198.1028 -3.0981086 -1.7931928 -4.5239924 -2.9771405 -198.1028 0 1742200 -198.10282 -198.10282 -0.20329158 2.3801598 -1.1197342 -1.8703004 -198.10282 0 1742300 -198.10282 -198.10282 -0.044753675 0.11625202 -0.12513274 -0.1253803 -198.10282 0 1742400 -198.10283 -198.10283 -0.01766792 -0.054584553 -0.016851458 0.018432251 -198.10283 0 1742500 -198.10283 -198.10283 0.0026119111 0.00036553031 0.0031527427 0.0043174602 -198.10283 0 1742600 -198.10283 -198.10283 -0.0017422866 8.3317176e-05 0.00013053258 -0.0054407096 -198.10283 0 1742700 -198.10283 -198.10283 -0.0044839362 -0.014913345 -0.017224256 0.018685792 -198.10283 0 1742800 -198.10283 -198.10283 2.0191276e-07 -6.5083424e-06 -4.8750087e-06 1.1989089e-05 -198.10283 0 1742893 -198.10283 -198.10283 -7.7024458e-09 2.0539204e-08 -5.8507901e-08 1.486136e-08 -198.10283 0 Loop time of 15.4542 on 1 procs for 873 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 = -198.102406252 -198.102825257 -198.102825257 Force two-norm initial, final = 0.281271 2.33442e-10 Force max component initial, final = 0.191843 1.8783e-10 Final line search alpha, max atom move = 1 1.8783e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 90.51 Neigh | 0.48205 | 0.48205 | 0.48205 | 0.0 | 3.12 Comm | 0.33312 | 0.33312 | 0.33312 | 0.0 | 2.16 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.01 Other | | 0.6496 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 1742893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742893 -198.13396 -198.13396 -26.200003 54.367635 -41.562289 -91.405355 -198.13396 0 1742900 -198.13432 -198.13432 -3.1001132 -2.7779121 -1.9595901 -4.5628375 -198.13432 0 1743000 -198.13455 -198.13455 -5.4517265 -5.2292619 -5.7402256 -5.3856922 -198.13455 0 1743100 -198.13457 -198.13457 -0.19647441 -0.13037639 0.10122279 -0.56026962 -198.13457 0 1743200 -198.13457 -198.13457 0.1293604 0.078838987 0.079761417 0.2294808 -198.13457 0 1743300 -198.13457 -198.13457 -0.0018738067 -0.0078159827 -0.0046108985 0.006805461 -198.13457 0 1743400 -198.13457 -198.13457 0.011157228 0.015438507 0.012117249 0.0059159298 -198.13457 0 1743500 -198.13457 -198.13457 0.0081678269 0.0091271332 0.013978488 0.0013978599 -198.13457 0 1743600 -198.13457 -198.13457 -0.00099609056 0.0053010418 0.0056541451 -0.013943459 -198.13457 0 1743700 -198.13457 -198.13457 -7.1392981e-06 3.9218172e-05 -1.4829774e-05 -4.5806292e-05 -198.13457 0 1743765 -198.13457 -198.13457 -3.4888587e-08 -2.8443729e-08 7.0711766e-08 -1.469338e-07 -198.13457 0 Loop time of 15.6749 on 1 procs for 872 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.133957698 -198.134574981 -198.134574981 Force two-norm initial, final = 0.369735 3.59586e-09 Force max component initial, final = 0.293403 8.09519e-10 Final line search alpha, max atom move = 0.5 4.04759e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 87.58 Neigh | 0.7575 | 0.7575 | 0.7575 | 0.0 | 4.83 Comm | 0.34263 | 0.34263 | 0.34263 | 0.0 | 2.19 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 0.8446 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 131 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 : 1743765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743765 -198.16722 -198.16722 -17.771395 68.569719 -48.595109 -73.288795 -198.16722 0 1743800 -198.16773 -198.16773 -8.5889381 -9.4330732 -2.6363171 -13.697424 -198.16773 0 1743900 -198.16777 -198.16777 0.37026517 0.32565082 0.26986282 0.51528187 -198.16777 0 1744000 -198.16777 -198.16777 0.042975951 0.015285027 0.19512316 -0.081480331 -198.16777 0 1744100 -198.16777 -198.16777 -0.20324429 -0.12922525 -0.31890217 -0.16160544 -198.16777 0 1744200 -198.16777 -198.16777 0.012605665 -0.00016225052 0.01550797 0.022471276 -198.16777 0 1744256 -198.16777 -198.16777 0.00088215494 -6.213054e-06 -0.0016674804 0.0043201583 -198.16777 0 Loop time of 8.77628 on 1 procs for 491 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 = -198.16721657 -198.167768208 -198.167768208 Force two-norm initial, final = 0.361224 2.28771e-05 Force max component initial, final = 0.235211 1.38663e-05 Final line search alpha, max atom move = 1 1.38663e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7305 | 7.7305 | 7.7305 | 0.0 | 88.08 Neigh | 0.32279 | 0.32279 | 0.32279 | 0.0 | 3.68 Comm | 0.16449 | 0.16449 | 0.16449 | 0.0 | 1.87 Output | 0.020559 | 0.020559 | 0.020559 | 0.0 | 0.23 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.01 Other | | 0.5369 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1744256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744256 -198.19769 -198.19769 -13.237847 79.549059 -52.444007 -66.818594 -198.19769 0 1744300 -198.19817 -198.19817 -2.8094629 0.3309697 -5.215076 -3.5442825 -198.19817 0 1744400 -198.19819 -198.19819 -0.43774272 -0.090769176 1.6868149 -2.9092739 -198.19819 0 1744500 -198.19819 -198.19819 -0.17127431 -0.054921773 -0.15375468 -0.30514648 -198.19819 0 1744600 -198.19819 -198.19819 0.064735712 0.079329857 0.092038332 0.022838946 -198.19819 0 1744700 -198.19819 -198.19819 -0.00028354385 -0.00034248789 -0.00024369111 -0.00026445255 -198.19819 0 1744800 -198.19819 -198.19819 -5.5540798e-07 5.8685414e-07 -3.5195875e-07 -1.9011193e-06 -198.19819 0 1744900 -198.19819 -198.19819 3.9455209e-09 1.2409417e-08 4.9787718e-09 -5.5516265e-09 -198.19819 0 1744922 -198.19819 -198.19819 5.4481844e-09 6.5821287e-09 3.2059507e-09 6.5564739e-09 -198.19819 0 Loop time of 11.9116 on 1 procs for 666 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 = -198.197694255 -198.198188517 -198.198188517 Force two-norm initial, final = 0.376178 3.39205e-11 Force max component initial, final = 0.255273 2.11128e-11 Final line search alpha, max atom move = 1 2.11128e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 88.31 Neigh | 0.47803 | 0.47803 | 0.47803 | 0.0 | 4.01 Comm | 0.2994 | 0.2994 | 0.2994 | 0.0 | 2.51 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.01 Other | | 0.6129 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23092 ave 23092 max 23092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23092 Ave neighs/atom = 199.069 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 : 1744922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744922 -198.22163 -198.22163 -10.128795 78.254035 -55.898635 -52.741785 -198.22163 0 1745000 -198.22197 -198.22197 3.4210699 3.7423815 4.9956115 1.5252167 -198.22197 0 1745100 -198.22198 -198.22198 0.04223802 0.38885867 0.57693863 -0.83908323 -198.22198 0 1745200 -198.22198 -198.22198 -0.31399638 -0.4605172 -0.27667029 -0.20480165 -198.22198 0 1745300 -198.22198 -198.22198 0.039918855 0.033389292 0.059663804 0.02670347 -198.22198 0 1745400 -198.22198 -198.22198 1.9035754e-05 -1.5079365e-05 2.2702324e-05 4.9484303e-05 -198.22198 0 1745500 -198.22198 -198.22198 1.1577457e-06 2.0216742e-06 1.1849227e-06 2.6664008e-07 -198.22198 0 1745508 -198.22198 -198.22198 1.6516987e-07 6.4735075e-07 3.2433476e-07 -4.7617589e-07 -198.22198 0 Loop time of 10.6364 on 1 procs for 586 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 = -198.22163203 -198.221976393 -198.221976393 Force two-norm initial, final = 0.3538 2.84128e-09 Force max component initial, final = 0.251096 2.0763e-09 Final line search alpha, max atom move = 1 2.0763e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3473 | 9.3473 | 9.3473 | 0.0 | 87.88 Neigh | 0.51257 | 0.51257 | 0.51257 | 0.0 | 4.82 Comm | 0.28526 | 0.28526 | 0.28526 | 0.0 | 2.68 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.20 Other | | 0.4695 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23274 ave 23274 max 23274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23274 Ave neighs/atom = 200.638 Neighbor list builds = 89 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745508 -198.23505 -198.23505 -5.3999192 71.080265 -57.202954 -30.077068 -198.23505 0 1745600 -198.23521 -198.23521 0.17489259 -0.10639583 0.37674986 0.25432374 -198.23521 0 1745700 -198.23521 -198.23521 0.066958322 0.20561009 -0.13519472 0.1304596 -198.23521 0 1745800 -198.23521 -198.23521 -0.017591573 0.15359674 0.0051447577 -0.21151622 -198.23521 0 1745900 -198.23521 -198.23521 0.008890375 -0.065897524 0.1973335 -0.10476486 -198.23521 0 1746000 -198.23521 -198.23521 0.087610874 0.066943524 0.098393726 0.097495373 -198.23521 0 1746100 -198.23521 -198.23521 -0.0019310425 0.031702734 -0.015330129 -0.022165732 -198.23521 0 1746200 -198.23521 -198.23521 -0.0026666546 -0.0091015438 -0.00056828314 0.0016698632 -198.23521 0 1746300 -198.23521 -198.23521 -0.00020321681 -0.0001941507 -6.5408669e-05 -0.00035009105 -198.23521 0 1746400 -198.23521 -198.23521 5.5511081e-06 4.2741131e-06 3.414563e-06 8.9646481e-06 -198.23521 0 1746500 -198.23521 -198.23521 4.9506051e-08 8.787836e-08 6.2044794e-08 -1.4050025e-09 -198.23521 0 1746519 -198.23521 -198.23521 2.8767443e-09 -1.143042e-08 7.6233829e-08 -5.6173175e-08 -198.23521 0 Loop time of 17.5434 on 1 procs for 1011 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 = -198.235052637 -198.235212531 -198.235212531 Force two-norm initial, final = 0.308991 3.23364e-10 Force max component initial, final = 0.228063 2.44656e-10 Final line search alpha, max atom move = 1 2.44656e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.208 | 16.208 | 16.208 | 0.0 | 92.39 Neigh | 0.19151 | 0.19151 | 0.19151 | 0.0 | 1.09 Comm | 0.22075 | 0.22075 | 0.22075 | 0.0 | 1.26 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.22 Other | | 0.8838 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 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 : 1746519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746519 -198.23441 -198.23441 0.77249356 58.139593 -56.160483 0.33836985 -198.23441 0 1746600 -198.23447 -198.23447 -0.083844272 -0.00769931 -0.33912763 0.095294119 -198.23447 0 1746700 -198.23447 -198.23447 -0.022187337 0.058873994 -0.26514096 0.13970496 -198.23447 0 1746800 -198.23447 -198.23447 0.051034395 0.011795901 -0.066414474 0.20772176 -198.23447 0 1746900 -198.23447 -198.23447 -0.0028239178 -0.012141602 -0.032644074 0.036313922 -198.23447 0 1747000 -198.23447 -198.23447 2.4702496e-05 0.00032645582 0.00018721032 -0.00043955865 -198.23447 0 1747100 -198.23447 -198.23447 2.067261e-05 -5.7291533e-05 9.0801221e-05 2.8508143e-05 -198.23447 0 1747200 -198.23447 -198.23447 -2.6996309e-06 -3.2419322e-06 -1.2847763e-06 -3.5721844e-06 -198.23447 0 1747201 -198.23447 -198.23447 2.8656323e-08 7.3861638e-08 -3.3049308e-08 4.5156639e-08 -198.23447 0 Loop time of 11.8065 on 1 procs for 682 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 = -198.234413593 -198.234471009 -198.234471009 Force two-norm initial, final = 0.259436 2.00196e-09 Force max component initial, final = 0.186536 5.18327e-10 Final line search alpha, max atom move = 1 5.18327e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 92.77 Neigh | 0.0065482 | 0.0065482 | 0.0065482 | 0.0 | 0.06 Comm | 0.18633 | 0.18633 | 0.18633 | 0.0 | 1.58 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.6587 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1747201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747201 -198.21729 -198.21729 7.972173 40.279086 -52.810984 36.448417 -198.21729 0 1747300 -198.21745 -198.21745 -0.085549571 1.3779615 0.57468024 -2.2092904 -198.21745 0 1747400 -198.21745 -198.21745 -0.072617406 -0.094449673 -0.047395303 -0.07600724 -198.21745 0 1747500 -198.21745 -198.21745 -0.0030117035 -0.014922625 -0.0021085755 0.0079960904 -198.21745 0 1747600 -198.21745 -198.21745 1.9100083e-08 -1.6428286e-06 -1.1158794e-05 1.2858923e-05 -198.21745 0 1747700 -198.21745 -198.21745 2.4257819e-11 7.9864658e-10 8.7091266e-11 -8.1296439e-10 -198.21745 0 1747767 -198.21745 -198.21745 -7.9699921e-09 -1.0508433e-08 -6.5341027e-09 -6.8674402e-09 -198.21745 0 Loop time of 9.93622 on 1 procs for 566 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 = -198.217288384 -198.217453069 -198.217453069 Force two-norm initial, final = 0.244405 5.04156e-11 Force max component initial, final = 0.16944 3.37114e-11 Final line search alpha, max atom move = 1 3.37114e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7418 | 8.7418 | 8.7418 | 0.0 | 87.98 Neigh | 0.28114 | 0.28114 | 0.28114 | 0.0 | 2.83 Comm | 0.21621 | 0.21621 | 0.21621 | 0.0 | 2.18 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.01739 | 0.01739 | 0.01739 | 0.0 | 0.18 Other | | 0.6795 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23300 ave 23300 max 23300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23300 Ave neighs/atom = 200.862 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 : 1747767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747767 -198.18349 -198.18349 12.101016 25.817328 -44.460599 54.946319 -198.18349 0 1747800 -198.18398 -198.18398 0.85900819 -1.06686 -1.9175799 5.5614644 -198.18398 0 1747900 -198.18402 -198.18402 0.17417871 0.7318662 -0.011918505 -0.19741157 -198.18402 0 1748000 -198.18403 -198.18403 0.013423524 -0.15864762 -0.018086311 0.2170045 -198.18403 0 1748100 -198.18403 -198.18403 0.21270619 0.22181447 0.079446628 0.33685748 -198.18403 0 1748200 -198.18403 -198.18403 -0.020545693 -0.0091836079 -0.023586408 -0.028867065 -198.18403 0 1748294 -198.18403 -198.18403 0.0017593491 0.0012664059 0.0024244512 0.0015871903 -198.18403 0 Loop time of 9.01438 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18348926 -198.184025791 -198.184025791 Force two-norm initial, final = 0.246644 2.2819e-05 Force max component initial, final = 0.1763 7.78138e-06 Final line search alpha, max atom move = 1 7.78138e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1458 | 8.1458 | 8.1458 | 0.0 | 90.37 Neigh | 0.23223 | 0.23223 | 0.23223 | 0.0 | 2.58 Comm | 0.2101 | 0.2101 | 0.2101 | 0.0 | 2.33 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.4249 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23264 ave 23264 max 23264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23264 Ave neighs/atom = 200.552 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 : 1748294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748294 -198.13434 -198.13434 21.81286 -3.5142882 -41.550896 110.50377 -198.13434 0 1748300 -198.13508 -198.13508 6.6888247 12.512114 6.530173 1.0241875 -198.13508 0 1748400 -198.13548 -198.13548 -2.7868708 -0.95419539 -2.9504507 -4.4559665 -198.13548 0 1748500 -198.13549 -198.13549 -0.14155265 -0.078321298 0.124827 -0.47116365 -198.13549 0 1748600 -198.13549 -198.13549 0.048362014 -0.011632831 -0.0099578548 0.16667673 -198.13549 0 1748700 -198.1355 -198.1355 -0.025627836 -0.080389859 -0.065585454 0.069091805 -198.1355 0 1748800 -198.1355 -198.1355 0.094715118 0.051268162 0.070997724 0.16187947 -198.1355 0 1748900 -198.1355 -198.1355 -0.0068079712 -0.0067689769 -0.0083122945 -0.0053426423 -198.1355 0 1749000 -198.1355 -198.1355 0.0022338588 0.0028447131 0.0012358871 0.0026209761 -198.1355 0 1749099 -198.1355 -198.1355 -3.1734152e-06 -4.0357507e-06 -3.5552631e-06 -1.9292317e-06 -198.1355 0 Loop time of 13.9509 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.134341057 -198.135495384 -198.135495384 Force two-norm initial, final = 0.386494 1.94167e-08 Force max component initial, final = 0.354607 1.29534e-08 Final line search alpha, max atom move = 1 1.29534e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.154 | 12.154 | 12.154 | 0.0 | 87.12 Neigh | 0.79721 | 0.79721 | 0.79721 | 0.0 | 5.71 Comm | 0.31092 | 0.31092 | 0.31092 | 0.0 | 2.23 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.6873 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 164 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 : 1749099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749099 -198.07253 -198.07253 21.601317 -28.282348 -40.632841 133.71914 -198.07253 0 1749100 -198.07264 -198.07264 -15.76292 -14.728169 -15.843329 -16.717262 -198.07264 0 1749200 -198.07428 -198.07428 -4.2733988 -12.420305 -4.7173029 4.3174113 -198.07428 0 1749300 -198.0743 -198.0743 -0.074440501 -0.68293979 0.27474223 0.18487606 -198.0743 0 1749400 -198.0743 -198.0743 0.41761397 0.27200371 0.39833675 0.58250145 -198.0743 0 1749500 -198.0743 -198.0743 0.16712526 0.43660034 0.027135547 0.037639894 -198.0743 0 1749600 -198.0743 -198.0743 -0.01169259 -0.042684753 0.014802411 -0.0071954269 -198.0743 0 1749700 -198.0743 -198.0743 0.029795004 0.0042881374 0.043215559 0.041881316 -198.0743 0 1749800 -198.0743 -198.0743 -0.0073335421 -0.018434817 -0.0018780752 -0.0016877337 -198.0743 0 1749900 -198.0743 -198.0743 -0.00013666625 -5.8335498e-05 -6.179448e-05 -0.00028986879 -198.0743 0 1749936 -198.0743 -198.0743 -1.4603733e-05 5.6632352e-05 0.00017110203 -0.00027154558 -198.0743 0 Loop time of 14.1961 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.072528674 -198.074304814 -198.074304814 Force two-norm initial, final = 0.467602 1.05112e-06 Force max component initial, final = 0.429172 8.71321e-07 Final line search alpha, max atom move = 1 8.71321e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.453 | 12.453 | 12.453 | 0.0 | 87.72 Neigh | 0.58256 | 0.58256 | 0.58256 | 0.0 | 4.10 Comm | 0.32527 | 0.32527 | 0.32527 | 0.0 | 2.29 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.01 Other | | 0.833 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 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 : 1749936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749936 -198.00226 -198.00226 25.60764 -38.339218 -33.994599 149.15674 -198.00226 0 1750000 -198.00444 -198.00444 -7.2617263 -3.9965532 -9.6880497 -8.1005761 -198.00444 0 1750100 -198.00453 -198.00453 0.16514972 0.13492874 0.2422907 0.11822972 -198.00453 0 1750200 -198.00454 -198.00454 0.68060528 0.71666488 0.65605989 0.66909107 -198.00454 0 1750300 -198.00454 -198.00454 -0.0038310343 -0.014325183 0.0042955051 -0.0014634245 -198.00454 0 1750400 -198.00454 -198.00454 -0.021910646 -0.013339832 -0.046981917 -0.0054101892 -198.00454 0 1750436 -198.00454 -198.00454 -0.001607076 -0.0011720937 -0.0033376024 -0.00031153183 -198.00454 0 Loop time of 8.8497 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.002256585 -198.004536964 -198.004536964 Force two-norm initial, final = 0.518236 1.24635e-05 Force max component initial, final = 0.478814 1.07166e-05 Final line search alpha, max atom move = 1 1.07166e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5531 | 7.5531 | 7.5531 | 0.0 | 85.35 Neigh | 0.71162 | 0.71162 | 0.71162 | 0.0 | 8.04 Comm | 0.26205 | 0.26205 | 0.26205 | 0.0 | 2.96 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.017331 | 0.017331 | 0.017331 | 0.0 | 0.20 Other | | 0.3054 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 146 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750436 -197.92734 -197.92734 46.112704 -40.527346 -8.7264169 187.59188 -197.92734 0 1750500 -197.93011 -197.93011 -10.016751 -29.534214 4.1300105 -4.6460496 -197.93011 0 1750600 -197.93027 -197.93027 1.5612691 1.4306243 2.7331126 0.52007036 -197.93027 0 1750700 -197.93028 -197.93028 -0.12623661 -0.25191848 0.15915547 -0.28594681 -197.93028 0 1750800 -197.93028 -197.93028 -0.12042317 -0.16511056 -0.081889795 -0.11426916 -197.93028 0 1750900 -197.93028 -197.93028 0.0021024446 -0.0019520428 -2.4559863e-05 0.0082839364 -197.93028 0 1751000 -197.93028 -197.93028 -0.00021804899 -0.0051760504 0.007368812 -0.0028469086 -197.93028 0 1751100 -197.93028 -197.93028 6.523313e-06 -3.1514852e-05 3.1491535e-05 1.9593256e-05 -197.93028 0 1751200 -197.93028 -197.93028 -5.805724e-11 -2.1673677e-07 7.3094437e-08 1.4346816e-07 -197.93028 0 1751277 -197.93028 -197.93028 -1.3060315e-08 2.4466308e-09 -9.3613813e-09 -3.2266195e-08 -197.93028 0 Loop time of 14.9355 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927344764 -197.930282398 -197.930282398 Force two-norm initial, final = 0.6289 1.08441e-10 Force max component initial, final = 0.602302 1.03582e-10 Final line search alpha, max atom move = 1 1.03582e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 85.81 Neigh | 1.0136 | 1.0136 | 1.0136 | 0.0 | 6.79 Comm | 0.35318 | 0.35318 | 0.35318 | 0.0 | 2.36 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.04245 | 0.04245 | 0.04245 | 0.0 | 0.28 Other | | 0.7104 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 212 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751277 -197.85236 -197.85236 40.697734 -57.001929 -13.245063 192.34019 -197.85236 0 1751300 -197.85494 -197.85494 -2.4034412 4.1610117 0.3937074 -11.765043 -197.85494 0 1751400 -197.85538 -197.85538 -1.6140867 -2.8859515 -3.3812756 1.424967 -197.85538 0 1751500 -197.85543 -197.85543 -1.860175 -3.3892924 -3.1972966 1.0060639 -197.85543 0 1751600 -197.85545 -197.85545 -1.2858067 -2.5212855 -2.7741434 1.4380088 -197.85545 0 1751700 -197.85546 -197.85546 -0.14638133 -0.28150142 -0.2790221 0.12137954 -197.85546 0 1751800 -197.85546 -197.85546 0.071281888 0.060101567 0.1358587 0.017885393 -197.85546 0 1751900 -197.85546 -197.85546 0.010439612 0.014086558 0.0020409859 0.015191291 -197.85546 0 1752000 -197.85546 -197.85546 -6.470323e-05 0.0015554932 -0.0014491565 -0.00030044638 -197.85546 0 1752100 -197.85546 -197.85546 0.00012186539 6.289694e-05 0.00018636369 0.00011633555 -197.85546 0 1752200 -197.85546 -197.85546 3.4634517e-06 -2.1914292e-06 1.344052e-05 -8.5873559e-07 -197.85546 0 1752300 -197.85546 -197.85546 -4.0747981e-06 -2.5250779e-06 8.6885183e-07 -1.0568168e-05 -197.85546 0 1752400 -197.85546 -197.85546 4.4652046e-08 1.25095e-07 7.222437e-08 -6.3363229e-08 -197.85546 0 1752500 -197.85546 -197.85546 1.1159283e-09 1.0596261e-09 1.9383001e-09 3.498587e-10 -197.85546 0 1752553 -197.85546 -197.85546 -6.3223246e-10 -6.7405642e-10 4.4165781e-13 -1.2230826e-09 -197.85546 0 Loop time of 23.699 on 1 procs for 1276 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.852361309 -197.85546405 -197.85546405 Force two-norm initial, final = 0.657255 5.66793e-12 Force max component initial, final = 0.617749 3.92755e-12 Final line search alpha, max atom move = 1 3.92755e-12 Iterations, force evaluations = 1276 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 80.34 Neigh | 2.6968 | 2.6968 | 2.6968 | 0.0 | 11.38 Comm | 0.64616 | 0.64616 | 0.64616 | 0.0 | 2.73 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.063837 | 0.063837 | 0.063837 | 0.0 | 0.27 Other | | 1.252 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 565 Dangerous builds = 487 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752553 -197.78097 -197.78097 33.396525 -66.71182 -11.593041 178.49444 -197.78097 0 1752600 -197.78342 -197.78342 6.5292052 0.27147731 -5.1854074 24.501546 -197.78342 0 1752700 -197.78359 -197.78359 -7.4490634 -5.5895978 -11.648817 -5.1087752 -197.78359 0 1752800 -197.78365 -197.78365 3.9528372 4.3808912 3.6495823 3.8280382 -197.78365 0 1752900 -197.78366 -197.78366 -0.53349985 -0.29928485 -0.36262684 -0.93858788 -197.78366 0 1753000 -197.78367 -197.78367 0.054264792 0.029211089 0.080918059 0.052665228 -197.78367 0 1753100 -197.78367 -197.78367 -0.11011061 -0.44405612 0.056524133 0.057200147 -197.78367 0 1753200 -197.78367 -197.78367 0.066373287 -0.031315362 0.1393718 0.091063424 -197.78367 0 1753300 -197.78367 -197.78367 -0.019859152 0.012269165 0.0039794349 -0.075826054 -197.78367 0 1753400 -197.78367 -197.78367 -0.058631561 -0.041309817 -0.035623118 -0.098961747 -197.78367 0 1753470 -197.78367 -197.78367 0.0039117431 0.0096632923 -0.0013675305 0.0034394675 -197.78367 0 Loop time of 16.979 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.780965451 -197.783668557 -197.783668557 Force two-norm initial, final = 0.624501 8.19567e-05 Force max component initial, final = 0.573485 3.10645e-05 Final line search alpha, max atom move = 0.5 1.55323e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 81.64 Neigh | 1.9434 | 1.9434 | 1.9434 | 0.0 | 11.45 Comm | 0.3274 | 0.3274 | 0.3274 | 0.0 | 1.93 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.042559 | 0.042559 | 0.042559 | 0.0 | 0.25 Other | | 0.8039 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 386 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753470 -197.71539 -197.71539 30.881161 -66.184283 -6.3955988 165.22337 -197.71539 0 1753500 -197.71734 -197.71734 -18.130858 -10.958259 -25.35158 -18.082735 -197.71734 0 1753600 -197.71761 -197.71761 0.57971668 4.8473429 7.918293 -11.026486 -197.71761 0 1753700 -197.71765 -197.71765 0.1691996 0.34277645 0.15355596 0.011266397 -197.71765 0 1753800 -197.71765 -197.71765 0.0095247406 0.27943298 0.1315873 -0.38244606 -197.71765 0 1753900 -197.71765 -197.71765 -0.00013203106 -0.00044810917 0.0043991357 -0.0043471197 -197.71765 0 1754000 -197.71765 -197.71765 0.00031569226 0.00012067518 0.00046414897 0.00036225262 -197.71765 0 1754100 -197.71765 -197.71765 -2.0016269e-08 8.9927716e-07 1.7285437e-06 -2.6878696e-06 -197.71765 0 1754147 -197.71765 -197.71765 -1.6783839e-09 2.2674159e-10 -1.1967977e-08 6.7060836e-09 -197.71765 0 Loop time of 12.1372 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.715386187 -197.717652239 -197.717652239 Force two-norm initial, final = 0.582529 2.15121e-10 Force max component initial, final = 0.531007 4.69164e-11 Final line search alpha, max atom move = 1 4.69164e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 85.23 Neigh | 0.8608 | 0.8608 | 0.8608 | 0.0 | 7.09 Comm | 0.23792 | 0.23792 | 0.23792 | 0.0 | 1.96 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.18 Other | | 0.6723 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 200 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754147 -197.65737 -197.65737 18.592921 -74.404041 -9.1338705 139.31667 -197.65737 0 1754200 -197.65889 -197.65889 -7.3417997 -5.2631543 -11.947483 -4.8147617 -197.65889 0 1754300 -197.65896 -197.65896 -0.79401181 -1.4040397 -0.83126626 -0.14672951 -197.65896 0 1754400 -197.65897 -197.65897 -0.0066482732 0.074073677 0.014988595 -0.10900709 -197.65897 0 1754500 -197.65897 -197.65897 -0.044174014 0.19923521 -0.18658422 -0.14517304 -197.65897 0 1754600 -197.65897 -197.65897 -0.0075575775 -0.055646886 -0.0094502885 0.042424442 -197.65897 0 1754669 -197.65897 -197.65897 0.00049072159 0.0012724577 -0.0016729428 0.0018726498 -197.65897 0 Loop time of 9.40675 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.657369026 -197.658970371 -197.658970371 Force two-norm initial, final = 0.517117 1.26696e-05 Force max component initial, final = 0.447867 6.019e-06 Final line search alpha, max atom move = 1 6.019e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.008 | 8.008 | 8.008 | 0.0 | 85.13 Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 8.22 Comm | 0.24839 | 0.24839 | 0.24839 | 0.0 | 2.64 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.017329 | 0.017329 | 0.017329 | 0.0 | 0.18 Other | | 0.3593 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754669 -197.60866 -197.60866 11.203964 -73.655997 -3.0117774 110.27967 -197.60866 0 1754700 -197.60964 -197.60964 -1.0409094 -2.3608232 2.4499679 -3.211873 -197.60964 0 1754800 -197.60971 -197.60971 0.68421464 -0.40183073 0.86885082 1.5856238 -197.60971 0 1754900 -197.60971 -197.60971 0.084233962 0.11623555 0.062690516 0.073775823 -197.60971 0 1755000 -197.60971 -197.60971 0.096282171 -0.20294971 0.39062443 0.10117179 -197.60971 0 1755100 -197.60971 -197.60971 -0.060419638 -0.068899953 -0.086631711 -0.025727251 -197.60971 0 1755200 -197.60971 -197.60971 -0.0019236753 -0.0033748743 -0.00029217249 -0.0021039792 -197.60971 0 1755220 -197.60971 -197.60971 -0.0001367452 -0.00035761267 0.00012006011 -0.00017268305 -197.60971 0 Loop time of 9.47624 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.608659484 -197.609714553 -197.609714553 Force two-norm initial, final = 0.433439 1.6748e-06 Force max component initial, final = 0.354577 1.15022e-06 Final line search alpha, max atom move = 1 1.15022e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3154 | 8.3154 | 8.3154 | 0.0 | 87.75 Neigh | 0.3439 | 0.3439 | 0.3439 | 0.0 | 3.63 Comm | 0.2609 | 0.2609 | 0.2609 | 0.0 | 2.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.23 Other | | 0.5343 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 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 : 1755220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755220 -197.57107 -197.57107 26.876582 -26.797081 3.3514432 104.07538 -197.57107 0 1755300 -197.57183 -197.57183 0.90023001 2.8722849 -0.027563742 -0.14403111 -197.57183 0 1755400 -197.57185 -197.57185 -0.10329267 -0.85556082 0.0095112558 0.53617155 -197.57185 0 1755500 -197.57185 -197.57185 -0.0061319392 -0.022402957 -0.09572044 0.099727579 -197.57185 0 1755600 -197.57185 -197.57185 -0.011612844 -0.015192145 -0.0018532966 -0.01779309 -197.57185 0 1755700 -197.57185 -197.57185 -4.2042027e-05 -8.2410971e-05 -0.00021256638 0.00016885127 -197.57185 0 1755800 -197.57185 -197.57185 -1.2386451e-07 -4.2101447e-07 3.6903694e-07 -3.1961601e-07 -197.57185 0 1755900 -197.57185 -197.57185 -1.1610393e-08 -1.1656504e-08 -1.5141129e-08 -8.0335473e-09 -197.57185 0 1756000 -197.57185 -197.57185 8.4913145e-10 2.7085824e-09 3.1078165e-10 -4.719697e-10 -197.57185 0 1756100 -197.57185 -197.57185 -2.3138332e-09 -4.0617491e-09 -1.9376831e-09 -9.4206743e-10 -197.57185 0 1756147 -197.57185 -197.57185 2.7788796e-11 3.8942533e-11 -3.7632519e-11 8.2056374e-11 -197.57185 0 Loop time of 15.7866 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.571071043 -197.571848523 -197.571848523 Force two-norm initial, final = 0.351529 8.64615e-13 Force max component initial, final = 0.334664 2.63852e-13 Final line search alpha, max atom move = 1 2.63852e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.993 | 13.993 | 13.993 | 0.0 | 88.64 Neigh | 0.72228 | 0.72228 | 0.72228 | 0.0 | 4.58 Comm | 0.31134 | 0.31134 | 0.31134 | 0.0 | 1.97 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.022225 | 0.022225 | 0.022225 | 0.0 | 0.14 Other | | 0.7378 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 146 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 : 1756147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756147 -197.54547 -197.54547 12.206484 -28.071523 -1.4629154 66.153889 -197.54547 0 1756200 -197.54578 -197.54578 -1.5596992 -1.1501864 -1.9826797 -1.5462316 -197.54578 0 1756300 -197.54581 -197.54581 2.229975 2.1228012 0.63765178 3.929472 -197.54581 0 1756400 -197.54581 -197.54581 0.053018175 0.059145237 0.12539267 -0.025483385 -197.54581 0 1756500 -197.54581 -197.54581 0.006423552 0.16738714 -0.12814738 -0.019969106 -197.54581 0 1756600 -197.54581 -197.54581 0.0029143944 0.0020915395 0.0027125463 0.0039390976 -197.54581 0 1756700 -197.54581 -197.54581 0.00016893229 7.2488413e-05 2.938858e-05 0.00040491987 -197.54581 0 1756736 -197.54581 -197.54581 0.00011586652 -0.00047628272 0.0005331586 0.00029072368 -197.54581 0 Loop time of 10.2073 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.545474482 -197.545812832 -197.545812832 Force two-norm initial, final = 0.235064 2.72529e-06 Force max component initial, final = 0.212767 1.71488e-06 Final line search alpha, max atom move = 1 1.71488e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7412 | 8.7412 | 8.7412 | 0.0 | 85.64 Neigh | 0.6194 | 0.6194 | 0.6194 | 0.0 | 6.07 Comm | 0.24886 | 0.24886 | 0.24886 | 0.0 | 2.44 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.01 Other | | 0.5964 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 Neighbor list builds = 122 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 : 1756736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756736 -197.53168 -197.53168 -2.3792146 -33.039493 -8.0246518 33.926501 -197.53168 0 1756800 -197.53177 -197.53177 1.3447424 1.4892684 1.9295258 0.61543283 -197.53177 0 1756900 -197.53177 -197.53177 0.48321199 0.19986303 0.97391618 0.27585675 -197.53177 0 1757000 -197.53177 -197.53177 0.23918839 0.33179254 -0.021003867 0.40677649 -197.53177 0 1757100 -197.53177 -197.53177 -0.17856358 -0.12089902 -0.11808522 -0.29670649 -197.53177 0 1757200 -197.53177 -197.53177 -1.3398981e-05 -0.00059183278 -0.00020407617 0.00075571201 -197.53177 0 1757300 -197.53177 -197.53177 1.0121541e-05 7.6078414e-05 -1.8161334e-05 -2.7552458e-05 -197.53177 0 1757400 -197.53177 -197.53177 -6.9874507e-06 -2.4571063e-05 -3.7086502e-06 7.3173612e-06 -197.53177 0 1757500 -197.53177 -197.53177 -8.3569703e-07 -1.1104029e-06 -5.3746133e-07 -8.5922681e-07 -197.53177 0 1757600 -197.53177 -197.53177 -1.2599805e-09 -1.5509615e-09 -7.6228472e-10 -1.4666953e-09 -197.53177 0 1757700 -197.53177 -197.53177 -1.0597972e-09 -1.1047595e-09 7.4803854e-10 -2.8226707e-09 -197.53177 0 Loop time of 16.0496 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.531678182 -197.531770116 -197.531770116 Force two-norm initial, final = 0.155931 1.04005e-11 Force max component initial, final = 0.109127 9.07864e-12 Final line search alpha, max atom move = 1 9.07864e-12 Iterations, force evaluations = 964 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.746 | 14.746 | 14.746 | 0.0 | 91.88 Neigh | 0.27011 | 0.27011 | 0.27011 | 0.0 | 1.68 Comm | 0.30805 | 0.30805 | 0.30805 | 0.0 | 1.92 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.01 Other | | 0.7236 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 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 : 1757700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757700 -197.53089 -197.53089 0.275111 -2.8092365 -7.1128865 10.747456 -197.53089 0 1757800 -197.5309 -197.5309 -0.17167598 -0.36265239 -0.27061313 0.11823759 -197.5309 0 1757900 -197.5309 -197.5309 0.16987714 0.19107753 0.17703564 0.14151823 -197.5309 0 1758000 -197.5309 -197.5309 0.00083914488 0.0054322613 0.0067322672 -0.0096470938 -197.5309 0 1758072 -197.5309 -197.5309 -0.0018449158 -0.0018579066 -0.0019881053 -0.0016887355 -197.5309 0 Loop time of 6.17133 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.530892504 -197.530900711 -197.530900711 Force two-norm initial, final = 0.0427982 1.06368e-05 Force max component initial, final = 0.0345704 6.39515e-06 Final line search alpha, max atom move = 1 6.39515e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6736 | 5.6736 | 5.6736 | 0.0 | 91.93 Neigh | 0.048862 | 0.048862 | 0.048862 | 0.0 | 0.79 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 1.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.34 Other | | 0.3108 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1758072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758072 -197.54301 -197.54301 18.139602 28.913271 17.547971 7.9575631 -197.54301 0 1758100 -197.54305 -197.54305 -3.2812331 -5.3019398 -3.946613 -0.59514637 -197.54305 0 1758200 -197.54305 -197.54305 0.6493146 0.48863025 0.64308561 0.81622793 -197.54305 0 1758300 -197.54305 -197.54305 -0.243512 -0.29554177 -0.51364615 0.078651911 -197.54305 0 1758400 -197.54305 -197.54305 -0.099198871 -0.18503063 -0.13588043 0.023314448 -197.54305 0 1758500 -197.54305 -197.54305 0.0036448241 -0.0021628309 -0.0014221122 0.014519415 -197.54305 0 1758600 -197.54305 -197.54305 0.00045102886 0.00070267106 -0.00013986051 0.00079027602 -197.54305 0 1758700 -197.54305 -197.54305 0.00049224015 0.00048797659 0.0005127442 0.00047599966 -197.54305 0 1758779 -197.54305 -197.54305 5.1330036e-07 4.6952213e-07 4.952672e-07 5.7511176e-07 -197.54305 0 Loop time of 11.6297 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.543014444 -197.543050719 -197.543050719 Force two-norm initial, final = 0.112765 3.7547e-09 Force max component initial, final = 0.0930032 1.85009e-09 Final line search alpha, max atom move = 1 1.85009e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 91.93 Neigh | 0.086385 | 0.086385 | 0.086385 | 0.0 | 0.74 Comm | 0.21558 | 0.21558 | 0.21558 | 0.0 | 1.85 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.01 Other | | 0.6353 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23280 ave 23280 max 23280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23280 Ave neighs/atom = 200.69 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 : 1758779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758779 -197.56743 -197.56743 0.27985923 28.916051 18.102589 -46.179062 -197.56743 0 1758800 -197.56764 -197.56764 -2.7545299 -4.0524407 0.50414936 -4.7152984 -197.56764 0 1758900 -197.56766 -197.56766 -0.82067787 -0.37716093 -1.0136214 -1.0712512 -197.56766 0 1759000 -197.56766 -197.56766 -0.13651899 0.010034488 -0.19300593 -0.22658553 -197.56766 0 1759100 -197.56766 -197.56766 -0.021015461 0.0098833355 -0.10326292 0.030333205 -197.56766 0 1759200 -197.56766 -197.56766 0.34866429 0.33923823 0.60489351 0.10186113 -197.56766 0 1759300 -197.56766 -197.56766 -0.092896712 -0.015483068 -0.069041262 -0.19416581 -197.56766 0 1759400 -197.56766 -197.56766 -0.015541121 -0.024530105 -0.042436955 0.020343696 -197.56766 0 1759500 -197.56766 -197.56766 -7.4613457e-05 -9.1937255e-05 -5.8645699e-05 -7.3257416e-05 -197.56766 0 1759600 -197.56766 -197.56766 -0.00012907195 -0.00020950295 -4.6254986e-05 -0.0001314579 -197.56766 0 1759700 -197.56766 -197.56766 -7.7421909e-07 -7.8294125e-07 1.1654537e-05 -1.3194253e-05 -197.56766 0 1759716 -197.56766 -197.56766 1.3051255e-05 2.2392765e-06 2.231437e-05 1.4600119e-05 -197.56766 0 Loop time of 15.5023 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.567429894 -197.567662245 -197.567662245 Force two-norm initial, final = 0.188175 8.67943e-08 Force max component initial, final = 0.148556 7.17813e-08 Final line search alpha, max atom move = 1 7.17813e-08 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 92.16 Neigh | 0.24156 | 0.24156 | 0.24156 | 0.0 | 1.56 Comm | 0.26461 | 0.26461 | 0.26461 | 0.0 | 1.71 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0018995 | 0.0018995 | 0.0018995 | 0.0 | 0.01 Other | | 0.707 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23160 ave 23160 max 23160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23160 Ave neighs/atom = 199.655 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 : 1759716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759716 -197.60289 -197.60289 -19.615634 32.490908 -2.623194 -88.714615 -197.60289 0 1759800 -197.6035 -197.6035 -2.2365869 -7.527325 -4.490903 5.3084672 -197.6035 0 1759900 -197.60351 -197.60351 0.20491914 0.32247054 0.24081026 0.051476619 -197.60351 0 1760000 -197.60351 -197.60351 0.022095709 0.097118196 -0.071009546 0.040178477 -197.60351 0 1760100 -197.60351 -197.60351 -0.00026636448 -0.0016429497 0.0017989899 -0.00095513366 -197.60351 0 1760176 -197.60351 -197.60351 0.00023067823 0.00032874996 0.00017191663 0.0001913681 -197.60351 0 Loop time of 8.08063 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 = -197.602887087 -197.603509826 -197.603509826 Force two-norm initial, final = 0.309191 2.73325e-06 Force max component initial, final = 0.285386 1.05728e-06 Final line search alpha, max atom move = 1 1.05728e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8755 | 6.8755 | 6.8755 | 0.0 | 85.09 Neigh | 0.51523 | 0.51523 | 0.51523 | 0.0 | 6.38 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 1.83 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.01 Other | | 0.541 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760176 -197.64875 -197.64875 -27.015496 47.10316 -0.43877528 -127.71087 -197.64875 0 1760200 -197.64972 -197.64972 13.077492 13.794135 15.713361 9.7249801 -197.64972 0 1760300 -197.64991 -197.64991 -0.26055042 1.3310774 -1.7478482 -0.36488044 -197.64991 0 1760400 -197.64993 -197.64993 -1.1611312 -1.2985999 -0.58039049 -1.604403 -197.64993 0 1760500 -197.64993 -197.64993 0.12675098 -0.0042956314 -0.0063670574 0.39091564 -197.64993 0 1760600 -197.64993 -197.64993 0.0018380553 0.0099084099 -0.012153428 0.0077591836 -197.64993 0 1760700 -197.64993 -197.64993 -0.011579172 -0.0023792066 -0.025143984 -0.0072143251 -197.64993 0 1760800 -197.64993 -197.64993 -0.0066269377 -0.018895599 0.015968556 -0.01695377 -197.64993 0 1760900 -197.64993 -197.64993 -0.0012484713 -0.00019978214 0.0015019756 -0.0050476075 -197.64993 0 1761000 -197.64993 -197.64993 -7.7693448e-08 -1.6946545e-07 -6.3237561e-07 5.6876072e-07 -197.64993 0 1761100 -197.64993 -197.64993 1.7406046e-08 6.3542659e-09 2.6030729e-08 1.9833144e-08 -197.64993 0 1761200 -197.64993 -197.64993 -1.3385743e-09 -8.8313515e-10 -2.7473888e-09 -3.8519911e-10 -197.64993 0 1761229 -197.64993 -197.64993 4.2723665e-10 -1.7837236e-11 7.7313397e-10 5.2641321e-10 -197.64993 0 Loop time of 17.973 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.648751337 -197.649934072 -197.649934072 Force two-norm initial, final = 0.444001 3.69924e-12 Force max component initial, final = 0.410769 2.4863e-12 Final line search alpha, max atom move = 1 2.4863e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.707 | 15.707 | 15.707 | 0.0 | 87.39 Neigh | 0.82288 | 0.82288 | 0.82288 | 0.0 | 4.58 Comm | 0.33197 | 0.33197 | 0.33197 | 0.0 | 1.85 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.01 Other | | 1.109 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761229 -197.70432 -197.70432 -27.967366 58.791567 6.2079706 -148.90164 -197.70432 0 1761300 -197.70587 -197.70587 0.38817045 3.5686808 -0.38897004 -2.0151994 -197.70587 0 1761400 -197.70596 -197.70596 4.0657494 5.4647076 3.1653785 3.5671619 -197.70596 0 1761500 -197.70597 -197.70597 0.18878896 0.76602012 0.7396943 -0.93934752 -197.70597 0 1761600 -197.70597 -197.70597 0.30295542 0.67074098 -0.064275207 0.3024005 -197.70597 0 1761700 -197.70597 -197.70597 0.0071280131 0.021576196 0.009020528 -0.0092126847 -197.70597 0 1761770 -197.70597 -197.70597 -0.0064047355 -0.0099534914 -0.0013827908 -0.0078779243 -197.70597 0 Loop time of 9.74681 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 = -197.704319126 -197.705969508 -197.705969508 Force two-norm initial, final = 0.522636 4.11938e-05 Force max component initial, final = 0.478816 3.19924e-05 Final line search alpha, max atom move = 1 3.19924e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2429 | 8.2429 | 8.2429 | 0.0 | 84.57 Neigh | 0.85372 | 0.85372 | 0.85372 | 0.0 | 8.76 Comm | 0.25441 | 0.25441 | 0.25441 | 0.0 | 2.61 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.22 Other | | 0.3742 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761770 -197.76758 -197.76758 -27.850969 61.252079 7.7140342 -152.51902 -197.76758 0 1761800 -197.76934 -197.76934 -2.0644898 -0.013710077 -1.5392561 -4.6405031 -197.76934 0 1761900 -197.76954 -197.76954 -7.3924556 -8.0854668 -7.7040986 -6.3878015 -197.76954 0 1762000 -197.76956 -197.76956 -0.30753069 0.10195551 -0.21824804 -0.80629953 -197.76956 0 1762100 -197.76956 -197.76956 0.020926648 0.076811113 0.16330597 -0.17733714 -197.76956 0 1762200 -197.76956 -197.76956 0.004612345 0.0077980572 -0.00067020965 0.0067091876 -197.76956 0 1762300 -197.76956 -197.76956 -6.2156951e-08 -8.9743123e-07 -9.9916131e-07 1.7101217e-06 -197.76956 0 1762400 -197.76956 -197.76956 -1.2479094e-07 -6.6874932e-08 -1.1696314e-07 -1.9053475e-07 -197.76956 0 1762417 -197.76956 -197.76956 -3.514409e-09 -5.399814e-09 5.1381819e-09 -1.0281595e-08 -197.76956 0 Loop time of 11.6045 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.767577004 -197.769555936 -197.769555936 Force two-norm initial, final = 0.538165 4.97525e-11 Force max component initial, final = 0.49033 3.30595e-11 Final line search alpha, max atom move = 1 3.30595e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9394 | 9.9394 | 9.9394 | 0.0 | 85.65 Neigh | 0.88945 | 0.88945 | 0.88945 | 0.0 | 7.66 Comm | 0.18414 | 0.18414 | 0.18414 | 0.0 | 1.59 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.04211 | 0.04211 | 0.04211 | 0.0 | 0.36 Other | | 0.5492 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 202 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762417 -197.83655 -197.83655 -45.069437 51.727996 6.233346 -193.16965 -197.83655 0 1762500 -197.83926 -197.83926 11.036714 10.663322 8.3882947 14.058525 -197.83926 0 1762600 -197.83931 -197.83931 1.0676698 -0.042896118 -0.84477438 4.0906799 -197.83931 0 1762700 -197.83932 -197.83932 -0.18214263 0.30178267 -1.5173734 0.66916281 -197.83932 0 1762800 -197.83932 -197.83932 -0.023401624 0.15206116 0.30050396 -0.52277 -197.83932 0 1762900 -197.83932 -197.83932 0.0054089839 -0.0092962105 -0.027867708 0.05339087 -197.83932 0 1763000 -197.83932 -197.83932 -0.061900017 -0.014736475 -0.10256438 -0.068399197 -197.83932 0 1763040 -197.83932 -197.83932 -0.00060403612 -0.0031889807 0.00092369938 0.00045317298 -197.83932 0 Loop time of 11.1967 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.836552806 -197.83931767 -197.83931767 Force two-norm initial, final = 0.652488 1.9285e-05 Force max component initial, final = 0.620877 1.02442e-05 Final line search alpha, max atom move = 1 1.02442e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.581 | 9.581 | 9.581 | 0.0 | 85.57 Neigh | 0.79183 | 0.79183 | 0.79183 | 0.0 | 7.07 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 1.70 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.19 Other | | 0.6115 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 196 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763040 -197.90964 -197.90964 -46.291124 50.053381 10.379252 -199.306 -197.90964 0 1763100 -197.91252 -197.91252 11.986544 4.3336361 20.363895 11.2621 -197.91252 0 1763200 -197.91266 -197.91266 0.679215 -2.469116 -0.13092691 4.6376879 -197.91266 0 1763300 -197.91269 -197.91269 -0.44791125 0.45260342 0.58589728 -2.3822344 -197.91269 0 1763400 -197.91269 -197.91269 0.052268934 0.18530207 0.11626329 -0.14475855 -197.91269 0 1763500 -197.91269 -197.91269 -0.011199859 0.15675968 -0.1709675 -0.019391761 -197.91269 0 1763600 -197.91269 -197.91269 -0.067706587 -0.077314828 -0.097731186 -0.028073747 -197.91269 0 1763700 -197.91269 -197.91269 0.01696387 -0.05433565 0.039997428 0.065229832 -197.91269 0 1763800 -197.91269 -197.91269 0.0071805806 0.0067118135 -0.0023650072 0.017194936 -197.91269 0 1763900 -197.91269 -197.91269 -0.001234843 0.0098704448 -0.0082427831 -0.0053321908 -197.91269 0 1764000 -197.91269 -197.91269 1.7522866e-05 0.00011103674 0.00038081151 -0.00043927965 -197.91269 0 1764057 -197.91269 -197.91269 0.00012299873 2.9072056e-05 7.9981112e-05 0.00025994303 -197.91269 0 Loop time of 18.4459 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.909643372 -197.912693239 -197.912693239 Force two-norm initial, final = 0.671093 8.80878e-07 Force max component initial, final = 0.640387 8.35384e-07 Final line search alpha, max atom move = 1 8.35384e-07 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.443 | 15.443 | 15.443 | 0.0 | 83.72 Neigh | 1.6453 | 1.6453 | 1.6453 | 0.0 | 8.92 Comm | 0.39503 | 0.39503 | 0.39503 | 0.0 | 2.14 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.01 Other | | 0.9601 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 351 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764057 -197.98441 -197.98441 -37.950554 48.965894 11.602218 -174.41978 -197.98441 0 1764100 -197.98693 -197.98693 14.843717 23.100066 6.4963869 14.934698 -197.98693 0 1764200 -197.9871 -197.9871 -3.5316468 -9.3999217 -3.7310662 2.5360474 -197.9871 0 1764300 -197.98712 -197.98712 0.58339952 0.68514657 -0.057587549 1.1226395 -197.98712 0 1764400 -197.98713 -197.98713 0.01255627 0.035113916 -0.3294262 0.33198109 -197.98713 0 1764500 -197.98713 -197.98713 0.026714517 -0.070099132 0.017679903 0.13256278 -197.98713 0 1764600 -197.98713 -197.98713 0.050158031 0.080441804 0.19752245 -0.12749016 -197.98713 0 1764700 -197.98713 -197.98713 0.019183602 -0.04684068 0.049425551 0.054965935 -197.98713 0 1764800 -197.98713 -197.98713 0.0014870748 0.002207503 0.004120775 -0.0018670536 -197.98713 0 1764900 -197.98713 -197.98713 7.7226684e-06 -5.1135543e-05 -4.9628188e-05 0.00012393174 -197.98713 0 1765000 -197.98713 -197.98713 -2.5955518e-08 -2.3056715e-08 -2.4341728e-08 -3.0468111e-08 -197.98713 0 1765100 -197.98713 -197.98713 4.1766024e-09 2.1104988e-09 1.1041852e-08 -6.2254313e-10 -197.98713 0 1765200 -197.98713 -197.98713 9.3434395e-11 8.0670965e-10 -7.0560782e-10 1.7920136e-10 -197.98713 0 1765235 -197.98713 -197.98713 5.8374445e-11 2.0544734e-10 2.9689018e-11 -6.0013023e-11 -197.98713 0 Loop time of 20.4815 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.984414767 -197.9871269 -197.9871269 Force two-norm initial, final = 0.593979 1.25154e-12 Force max component initial, final = 0.560217 6.59532e-13 Final line search alpha, max atom move = 1 6.59532e-13 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.643 | 17.643 | 17.643 | 0.0 | 86.14 Neigh | 1.1526 | 1.1526 | 1.1526 | 0.0 | 5.63 Comm | 0.48164 | 0.48164 | 0.48164 | 0.0 | 2.35 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0023823 | 0.0023823 | 0.0023823 | 0.0 | 0.01 Other | | 1.202 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 251 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765235 -198.05565 -198.05565 -39.485107 47.08858 16.567318 -182.11122 -198.05565 0 1765300 -198.05819 -198.05819 -13.961406 -11.464832 -14.701211 -15.718175 -198.05819 0 1765400 -198.0583 -198.0583 -1.0598396 -2.3749682 -1.842395 1.0378443 -198.0583 0 1765500 -198.05832 -198.05832 0.64975753 1.1892184 1.2135542 -0.45350003 -198.05832 0 1765600 -198.05832 -198.05832 -0.040037178 -0.067277624 -0.035015094 -0.017818817 -198.05832 0 1765700 -198.05832 -198.05832 0.0033562684 0.099220759 0.072972611 -0.16212456 -198.05832 0 1765800 -198.05832 -198.05832 0.0034589541 0.0015920345 -0.001571283 0.010356111 -198.05832 0 1765900 -198.05832 -198.05832 0.00013221115 0.00042397363 0.0019253886 -0.0019527288 -198.05832 0 1766000 -198.05832 -198.05832 0.00037649642 -0.0018651561 0.003480306 -0.0004856606 -198.05832 0 1766100 -198.05832 -198.05832 -3.1938123e-08 -4.7487227e-06 5.6070589e-06 -9.5415052e-07 -198.05832 0 1766200 -198.05832 -198.05832 -8.8003256e-08 -8.2434457e-08 -9.1231355e-08 -9.0343955e-08 -198.05832 0 1766300 -198.05832 -198.05832 -3.676192e-09 -3.1991755e-09 -4.0927523e-09 -3.7366482e-09 -198.05832 0 1766400 -198.05832 -198.05832 4.9239411e-10 -3.7575224e-10 -2.7759871e-11 1.8806944e-09 -198.05832 0 1766500 -198.05832 -198.05832 7.6572463e-12 -5.5989814e-11 5.996613e-10 -5.2069975e-10 -198.05832 0 1766550 -198.05832 -198.05832 7.7546393e-10 1.7510366e-09 -4.057983e-10 9.811535e-10 -198.05832 0 Loop time of 23.271 on 1 procs for 1315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.055652138 -198.058324217 -198.058324217 Force two-norm initial, final = 0.615919 6.63497e-12 Force max component initial, final = 0.584761 5.61962e-12 Final line search alpha, max atom move = 1 5.61962e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.101 | 20.101 | 20.101 | 0.0 | 86.38 Neigh | 1.5815 | 1.5815 | 1.5815 | 0.0 | 6.80 Comm | 0.36003 | 0.36003 | 0.36003 | 0.0 | 1.55 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.09 Modify | 0.023046 | 0.023046 | 0.023046 | 0.0 | 0.10 Other | | 1.184 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 343 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766550 -198.11987 -198.11987 -30.326992 28.974253 27.423131 -147.37836 -198.11987 0 1766600 -198.12168 -198.12168 -4.5036023 -2.0007808 -16.835207 5.3251809 -198.12168 0 1766700 -198.12184 -198.12184 1.0283466 0.38292353 0.94863575 1.7534805 -198.12184 0 1766800 -198.12185 -198.12185 -0.14106409 -0.68333646 1.4045735 -1.1444293 -198.12185 0 1766900 -198.12186 -198.12186 0.15759788 -0.027829564 0.26367074 0.23695247 -198.12186 0 1767000 -198.12186 -198.12186 0.041882541 0.075790542 0.021244072 0.028613008 -198.12186 0 1767100 -198.12186 -198.12186 0.0015865563 0.0023252169 0.00026782378 0.0021666281 -198.12186 0 1767200 -198.12186 -198.12186 0.00099375139 0.0070161706 -0.001579172 -0.0024557444 -198.12186 0 1767300 -198.12186 -198.12186 0.00090325483 0.0014726891 0.0003421434 0.00089493201 -198.12186 0 1767400 -198.12186 -198.12186 0.0002327838 0.00042359214 -5.5531159e-05 0.00033029043 -198.12186 0 1767500 -198.12186 -198.12186 -7.5180983e-06 2.5476981e-05 -2.0668976e-05 -2.73623e-05 -198.12186 0 1767600 -198.12186 -198.12186 -1.5338194e-06 1.6933375e-06 -2.2258319e-05 1.5963523e-05 -198.12186 0 1767700 -198.12186 -198.12186 1.1836384e-08 1.2337911e-08 3.8797586e-09 1.9291481e-08 -198.12186 0 1767800 -198.12186 -198.12186 -7.5387584e-10 -3.760093e-09 6.1045439e-10 8.880111e-10 -198.12186 0 1767900 -198.12186 -198.12186 -1.5117282e-09 -9.9581845e-10 -2.4296535e-09 -1.1097125e-09 -198.12186 0 1767935 -198.12186 -198.12186 5.4610171e-09 8.1556469e-09 4.3760308e-09 3.8513737e-09 -198.12186 0 Loop time of 23.8159 on 1 procs for 1385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.119870316 -198.121855893 -198.121855893 Force two-norm initial, final = 0.499295 3.23766e-11 Force max component initial, final = 0.473103 2.61707e-11 Final line search alpha, max atom move = 1 2.61707e-11 Iterations, force evaluations = 1385 2769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.048 | 21.048 | 21.048 | 0.0 | 88.38 Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 4.89 Comm | 0.35214 | 0.35214 | 0.35214 | 0.0 | 1.48 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.023186 | 0.023186 | 0.023186 | 0.0 | 0.10 Other | | 1.229 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 232 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767935 -198.172 -198.172 -28.20223 3.5527771 32.14238 -120.30185 -198.172 0 1768000 -198.17322 -198.17322 4.0574125 -1.4432951 2.9202135 10.695319 -198.17322 0 1768100 -198.17329 -198.17329 -4.0604236 -1.4708044 -3.1633023 -7.547164 -198.17329 0 1768200 -198.17333 -198.17333 -0.10405141 -0.40267051 -0.59904808 0.68956435 -198.17333 0 1768300 -198.17333 -198.17333 0.044695541 0.028775157 0.054645213 0.050666252 -198.17333 0 1768400 -198.17334 -198.17334 -0.015075 0.07034086 -0.071862535 -0.043703324 -198.17334 0 1768500 -198.17334 -198.17334 -0.007998291 -0.020966205 0.0066147652 -0.0096434332 -198.17334 0 1768600 -198.17334 -198.17334 0.088451646 0.16622571 0.015583825 0.083545407 -198.17334 0 1768700 -198.17334 -198.17334 0.010610515 0.070140792 -0.062894456 0.024585208 -198.17334 0 1768800 -198.17334 -198.17334 0.00020556931 -0.00027009475 -3.3946498e-05 0.00092074919 -198.17334 0 1768900 -198.17334 -198.17334 1.7668447e-06 -7.7166531e-06 7.9577207e-06 5.0594666e-06 -198.17334 0 1768902 -198.17334 -198.17334 -8.7876545e-05 -3.1220776e-05 -6.5261754e-05 -0.0001671471 -198.17334 0 Loop time of 17.705 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172004754 -198.173335318 -198.173335318 Force two-norm initial, final = 0.407304 5.94662e-07 Force max component initial, final = 0.386104 5.36544e-07 Final line search alpha, max atom move = 1 5.36544e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 81.73 Neigh | 1.8375 | 1.8375 | 1.8375 | 0.0 | 10.38 Comm | 0.42614 | 0.42614 | 0.42614 | 0.0 | 2.41 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 0.9697 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 368 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768902 -198.20916 -198.20916 -24.952823 -23.510908 35.894513 -87.242075 -198.20916 0 1769000 -198.20985 -198.20985 -2.9102063 0.75917727 -6.4619163 -3.0278798 -198.20985 0 1769100 -198.20988 -198.20988 -1.9673854 -1.9841548 -1.0793415 -2.8386598 -198.20988 0 1769200 -198.20988 -198.20988 -0.21768925 -0.16345601 -0.29865142 -0.19096034 -198.20988 0 1769300 -198.20988 -198.20988 -0.035833339 0.016427689 -0.024035894 -0.099891812 -198.20988 0 1769400 -198.20988 -198.20988 -0.043807829 -0.067572733 -0.053651339 -0.010199415 -198.20988 0 1769500 -198.20988 -198.20988 -0.042926853 -0.038414619 -0.028279013 -0.062086926 -198.20988 0 1769600 -198.20988 -198.20988 -0.0046167225 0.0056296356 -0.00033776302 -0.01914204 -198.20988 0 1769700 -198.20988 -198.20988 -0.0091288551 -0.016157136 -0.01641301 0.0051835805 -198.20988 0 1769800 -198.20988 -198.20988 0.00011798314 -1.5903045e-05 0.00024064865 0.00012920383 -198.20988 0 1769900 -198.20988 -198.20988 -5.5289034e-08 3.2289838e-07 -3.2972753e-07 -1.5903795e-07 -198.20988 0 1770000 -198.20988 -198.20988 -1.1001742e-08 8.0106755e-08 4.6471692e-08 -1.5958367e-07 -198.20988 0 1770100 -198.20988 -198.20988 3.1741404e-08 6.2283352e-08 -9.0128958e-09 4.1953757e-08 -198.20988 0 1770200 -198.20988 -198.20988 -2.1898719e-09 5.1759209e-10 -4.5197677e-09 -2.5674402e-09 -198.20988 0 1770245 -198.20988 -198.20988 5.5593967e-11 2.6701987e-10 -2.5257395e-10 1.5233598e-10 -198.20988 0 Loop time of 22.5943 on 1 procs for 1343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209156187 -198.209881702 -198.209881702 Force two-norm initial, final = 0.316983 1.9459e-12 Force max component initial, final = 0.279949 8.56746e-13 Final line search alpha, max atom move = 1 8.56746e-13 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.241 | 20.241 | 20.241 | 0.0 | 89.59 Neigh | 0.58935 | 0.58935 | 0.58935 | 0.0 | 2.61 Comm | 0.49533 | 0.49533 | 0.49533 | 0.0 | 2.19 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.17 Other | | 1.229 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23298 ave 23298 max 23298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23298 Ave neighs/atom = 200.845 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770245 -198.22969 -198.22969 -8.9877124 -34.544699 50.766901 -43.185339 -198.22969 0 1770300 -198.2299 -198.2299 -0.90268181 -1.3324488 -0.28725996 -1.0883367 -198.2299 0 1770400 -198.22991 -198.22991 0.00069729608 -0.050470628 -0.43897389 0.49153641 -198.22991 0 1770500 -198.22991 -198.22991 0.18779834 0.3024788 0.18016444 0.080751771 -198.22991 0 1770600 -198.22991 -198.22991 -0.0028424608 -0.05429276 -0.00080228606 0.046567663 -198.22991 0 1770700 -198.22991 -198.22991 -0.0038291412 -0.0050548332 -0.0026714613 -0.0037611291 -198.22991 0 1770800 -198.22991 -198.22991 -0.0023376133 0.0002480571 -0.0043786176 -0.0028822795 -198.22991 0 1770890 -198.22991 -198.22991 -0.00062713879 -0.0010834924 -0.00071874742 -7.9176571e-05 -198.22991 0 Loop time of 10.7367 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.229692733 -198.229907939 -198.229907939 Force two-norm initial, final = 0.242701 4.2322e-06 Force max component initial, final = 0.162876 3.4765e-06 Final line search alpha, max atom move = 1 3.4765e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6884 | 9.6884 | 9.6884 | 0.0 | 90.24 Neigh | 0.26991 | 0.26991 | 0.26991 | 0.0 | 2.51 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 1.43 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.01 Other | | 0.6239 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1770890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770890 -198.23312 -198.23312 -1.6502775 -53.834311 55.344838 -6.4613594 -198.23312 0 1770900 -198.23317 -198.23317 -0.62267415 -0.80288145 -0.6075698 -0.45757119 -198.23317 0 1771000 -198.23318 -198.23318 0.50632524 0.31284766 0.73382841 0.47229966 -198.23318 0 1771100 -198.23318 -198.23318 -0.033893749 -0.27237629 -0.018608565 0.18930361 -198.23318 0 1771200 -198.23318 -198.23318 -0.029547253 -0.13304089 0.19497439 -0.15057526 -198.23318 0 1771300 -198.23318 -198.23318 0.2318496 0.09290388 0.28508601 0.3175589 -198.23318 0 1771392 -198.23318 -198.23318 3.3005779e-05 -0.00016668255 0.0023256804 -0.0020599805 -198.23318 0 Loop time of 8.18262 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.233122605 -198.233179708 -198.233179708 Force two-norm initial, final = 0.248689 1.22264e-05 Force max component initial, final = 0.177554 7.45912e-06 Final line search alpha, max atom move = 1 7.45912e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.484 | 7.484 | 7.484 | 0.0 | 91.46 Neigh | 0.041476 | 0.041476 | 0.041476 | 0.0 | 0.51 Comm | 0.16776 | 0.16776 | 0.16776 | 0.0 | 2.05 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.01 Other | | 0.4882 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23293 ave 23293 max 23293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23293 Ave neighs/atom = 200.802 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771392 -198.22159 -198.22159 4.9410023 -68.771458 57.634121 25.960344 -198.22159 0 1771400 -198.22169 -198.22169 0.83269482 -0.21023944 1.0612879 1.647036 -198.22169 0 1771500 -198.22172 -198.22172 -0.10979 0.03198621 -0.053065204 -0.308291 -198.22172 0 1771600 -198.22172 -198.22172 0.036986573 -0.078247256 -0.020785607 0.20999258 -198.22172 0 1771700 -198.22172 -198.22172 -0.013948148 0.10294027 -0.036405374 -0.10837934 -198.22172 0 1771800 -198.22172 -198.22172 -0.048424947 -0.012010417 -0.096603286 -0.036661138 -198.22172 0 1771900 -198.22172 -198.22172 3.6395839e-05 -0.00038875176 -8.5661401e-05 0.00058360068 -198.22172 0 1772000 -198.22172 -198.22172 6.129879e-06 5.6751706e-06 8.3514032e-06 4.3630631e-06 -198.22172 0 1772053 -198.22172 -198.22172 1.8316326e-07 3.5225828e-07 1.0691038e-07 9.0321125e-08 -198.22172 0 Loop time of 11.0796 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 = -198.221585497 -198.221718048 -198.221718048 Force two-norm initial, final = 0.30025 1.33363e-09 Force max component initial, final = 0.220626 1.13047e-09 Final line search alpha, max atom move = 1 1.13047e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.075 | 10.075 | 10.075 | 0.0 | 90.93 Neigh | 0.12291 | 0.12291 | 0.12291 | 0.0 | 1.11 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 1.39 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.01 Other | | 0.7263 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23205 ave 23205 max 23205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23205 Ave neighs/atom = 200.043 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 : 1772053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772053 -198.19883 -198.19883 3.9042423 -90.328279 57.314192 44.726814 -198.19883 0 1772100 -198.19911 -198.19911 0.019915002 -3.3663131 -0.39589252 3.8219506 -198.19911 0 1772200 -198.19912 -198.19912 0.44090534 0.88877928 2.6181431 -2.1842063 -198.19912 0 1772300 -198.19912 -198.19912 -0.086927113 -0.13120304 -0.090625892 -0.038952403 -198.19912 0 1772400 -198.19912 -198.19912 0.05621828 0.060016101 0.037033508 0.07160523 -198.19912 0 1772500 -198.19912 -198.19912 0.00012416142 0.00072529357 0.00074142039 -0.0010942297 -198.19912 0 1772600 -198.19912 -198.19912 3.9756632e-07 3.2759726e-07 4.5618069e-07 4.0892099e-07 -198.19912 0 1772700 -198.19912 -198.19912 1.6546797e-08 1.1088359e-07 5.57597e-08 -1.170029e-07 -198.19912 0 1772727 -198.19912 -198.19912 -3.4950637e-08 -6.1911264e-08 -1.5382199e-08 -2.7558447e-08 -198.19912 0 Loop time of 11.5307 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198825329 -198.199124423 -198.199124423 Force two-norm initial, final = 0.373535 2.23962e-10 Force max component initial, final = 0.289791 1.98707e-10 Final line search alpha, max atom move = 1 1.98707e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 87.91 Neigh | 0.50675 | 0.50675 | 0.50675 | 0.0 | 4.39 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 1.22 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.01 Other | | 0.7445 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1772727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772727 -198.22532 -198.22532 -11.500919 1.744596 22.03277 -58.280125 -198.22532 0 1772800 -198.22564 -198.22564 -1.2168584 -5.5303434 0.62954148 1.2502267 -198.22564 0 1772900 -198.22566 -198.22566 -0.15708418 -0.10412832 -0.021668615 -0.34545562 -198.22566 0 1773000 -198.22566 -198.22566 0.013803293 0.1745441 0.21163506 -0.34476928 -198.22566 0 1773100 -198.22566 -198.22566 0.00010763901 0.00030574236 0.00059532981 -0.00057815516 -198.22566 0 1773200 -198.22566 -198.22566 0.00085384744 0.00094073085 0.00067165685 0.00094915462 -198.22566 0 1773300 -198.22566 -198.22566 7.6950168e-09 3.4581885e-08 1.5242918e-08 -2.6739753e-08 -198.22566 0 1773400 -198.22566 -198.22566 -1.0280412e-09 2.4007439e-09 -1.3083947e-09 -4.1764727e-09 -198.22566 0 1773500 -198.22566 -198.22566 8.4365707e-11 2.354837e-11 4.5247099e-11 1.8430165e-10 -198.22566 0 1773523 -198.22566 -198.22566 -7.4593462e-11 -9.1861511e-10 -3.2867576e-10 1.0235105e-09 -198.22566 0 Loop time of 13.4234 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225319696 -198.225656134 -198.225656134 Force two-norm initial, final = 0.203881 4.63702e-12 Force max component initial, final = 0.186979 3.28405e-12 Final line search alpha, max atom move = 1 3.28405e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.138 | 12.138 | 12.138 | 0.0 | 90.42 Neigh | 0.40371 | 0.40371 | 0.40371 | 0.0 | 3.01 Comm | 0.27605 | 0.27605 | 0.27605 | 0.0 | 2.06 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.01 Other | | 0.6043 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 Neighbor list builds = 70 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 : 1773523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773523 -198.19921 -198.19921 5.5469526 -95.543701 59.867274 52.317284 -198.19921 0 1773600 -198.19958 -198.19958 1.13645 2.5957172 3.8228463 -3.0092135 -198.19958 0 1773700 -198.19959 -198.19959 0.20155875 -0.030144814 -0.18112511 0.81594616 -198.19959 0 1773800 -198.19959 -198.19959 0.017981079 0.079454556 0.037991216 -0.063502535 -198.19959 0 1773900 -198.19959 -198.19959 0.172164 0.21270815 0.27541424 0.028369603 -198.19959 0 1774000 -198.19959 -198.19959 0.030895596 -0.0044309106 0.058841188 0.038276512 -198.19959 0 1774100 -198.19959 -198.19959 0.00027867554 0.0018584439 -0.00050692101 -0.00051549631 -198.19959 0 1774200 -198.19959 -198.19959 0.0045537443 -0.0083365074 0.0052295837 0.016768157 -198.19959 0 1774300 -198.19959 -198.19959 0.00047263802 0.00012372492 0.00050660377 0.00078758536 -198.19959 0 1774400 -198.19959 -198.19959 -3.0617009e-08 -4.3441406e-08 -1.7661512e-07 1.282055e-07 -198.19959 0 1774500 -198.19959 -198.19959 -4.0265937e-10 -4.2801304e-09 1.4202732e-09 1.6518791e-09 -198.19959 0 1774600 -198.19959 -198.19959 1.2051619e-09 1.550442e-09 -2.4258968e-10 2.3076335e-09 -198.19959 0 1774604 -198.19959 -198.19959 -9.7216462e-11 -1.9920859e-10 -1.4486493e-10 5.2424131e-11 -198.19959 0 Loop time of 17.9434 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.199208718 -198.199589752 -198.199589752 Force two-norm initial, final = 0.400659 1.96526e-12 Force max component initial, final = 0.306508 6.39354e-13 Final line search alpha, max atom move = 1 6.39354e-13 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.234 | 16.234 | 16.234 | 0.0 | 90.48 Neigh | 0.3833 | 0.3833 | 0.3833 | 0.0 | 2.14 Comm | 0.37872 | 0.37872 | 0.37872 | 0.0 | 2.11 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.01 Other | | 0.9445 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1774604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774604 -198.16933 -198.16933 19.376066 -77.669229 62.362902 73.434525 -198.16933 0 1774700 -198.16986 -198.16986 0.10408966 0.2766825 -0.060092864 0.095679348 -198.16986 0 1774800 -198.16986 -198.16986 -0.11326328 0.21673425 -0.23850132 -0.31802277 -198.16986 0 1774900 -198.16986 -198.16986 -0.014954583 -0.060849651 -0.026896155 0.042882055 -198.16986 0 1775000 -198.16986 -198.16986 0.012884962 0.0087804117 0.0064276648 0.023446809 -198.16986 0 1775100 -198.16986 -198.16986 4.0570583e-05 4.2388536e-05 3.7596254e-05 4.172696e-05 -198.16986 0 1775200 -198.16986 -198.16986 1.085042e-06 1.3545165e-06 6.8283588e-07 1.2177735e-06 -198.16986 0 1775300 -198.16986 -198.16986 4.1628648e-07 3.8265003e-07 6.2997592e-07 2.3623349e-07 -198.16986 0 1775400 -198.16986 -198.16986 -2.4944987e-08 -2.8274252e-08 -1.003302e-08 -3.6527689e-08 -198.16986 0 1775500 -198.16986 -198.16986 -4.119672e-09 -6.6454266e-09 -4.7608021e-09 -9.5278716e-10 -198.16986 0 1775586 -198.16986 -198.16986 -2.0452218e-09 -8.450101e-10 -2.7774302e-09 -2.5132251e-09 -198.16986 0 Loop time of 16.3334 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169327931 -198.169861497 -198.169861497 Force two-norm initial, final = 0.399764 1.24393e-11 Force max component initial, final = 0.249175 8.90924e-12 Final line search alpha, max atom move = 1 8.90924e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.821 | 14.821 | 14.821 | 0.0 | 90.74 Neigh | 0.31615 | 0.31615 | 0.31615 | 0.0 | 1.94 Comm | 0.20711 | 0.20711 | 0.20711 | 0.0 | 1.27 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.13 Modify | 0.022286 | 0.022286 | 0.022286 | 0.0 | 0.14 Other | | 0.9459 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 1775586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775586 -198.13945 -198.13945 22.642234 -62.647203 55.80403 74.769876 -198.13945 0 1775600 -198.13986 -198.13986 -2.5636891 -3.6457954 -2.1439822 -1.9012898 -198.13986 0 1775700 -198.13996 -198.13996 -2.2822838 -0.77544458 -3.3968232 -2.6745837 -198.13996 0 1775800 -198.13997 -198.13997 0.43410293 -0.63563621 1.0162841 0.92166092 -198.13997 0 1775900 -198.13997 -198.13997 0.89491587 0.69730133 1.1631394 0.82430683 -198.13997 0 1776000 -198.13997 -198.13997 0.031113528 -0.017702513 0.075024672 0.036018423 -198.13997 0 1776100 -198.13997 -198.13997 0.0036901633 -0.011751349 0.0053768399 0.017444999 -198.13997 0 1776200 -198.13997 -198.13997 0.0035332051 0.0051752201 -0.00054648508 0.0059708803 -198.13997 0 1776300 -198.13997 -198.13997 0.0030880448 0.015374539 0.0081257319 -0.014236136 -198.13997 0 1776400 -198.13997 -198.13997 0.00030392968 0.00029884044 0.00023057674 0.00038237185 -198.13997 0 1776500 -198.13997 -198.13997 7.3637453e-08 4.2532327e-08 9.5938918e-08 8.2441114e-08 -198.13997 0 1776600 -198.13997 -198.13997 5.559119e-09 -4.4743553e-09 9.3116489e-09 1.1840063e-08 -198.13997 0 1776700 -198.13997 -198.13997 1.2529314e-09 5.3709699e-10 2.9666383e-09 2.550589e-10 -198.13997 0 1776709 -198.13997 -198.13997 -3.3289475e-10 -3.4529078e-10 -7.3103905e-11 -5.8028955e-10 -198.13997 0 Loop time of 18.8396 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139451522 -198.139970173 -198.139970173 Force two-norm initial, final = 0.363659 2.26942e-12 Force max component initial, final = 0.239902 1.86177e-12 Final line search alpha, max atom move = 1 1.86177e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.08 | 17.08 | 17.08 | 0.0 | 90.66 Neigh | 0.50683 | 0.50683 | 0.50683 | 0.0 | 2.69 Comm | 0.31485 | 0.31485 | 0.31485 | 0.0 | 1.67 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.042961 | 0.042961 | 0.042961 | 0.0 | 0.23 Other | | 0.8948 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 1776709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776709 -198.113 -198.113 21.143139 -43.709844 39.15616 67.983101 -198.113 0 1776800 -198.11339 -198.11339 -0.011740122 -0.75955543 -0.37108097 1.095416 -198.11339 0 1776900 -198.1134 -198.1134 -1.3450631 -1.9056416 -1.1991285 -0.93041923 -198.1134 0 1777000 -198.11341 -198.11341 -0.034405149 -0.029320416 -0.034236338 -0.039658692 -198.11341 0 1777100 -198.11341 -198.11341 -0.00024285946 -0.00024925887 -0.00035587472 -0.00012344478 -198.11341 0 1777200 -198.11341 -198.11341 2.4280903e-05 0.00016981921 2.8617353e-05 -0.00012559386 -198.11341 0 1777300 -198.11341 -198.11341 -4.0845409e-09 1.1905776e-07 -2.7702216e-07 1.4571078e-07 -198.11341 0 1777400 -198.11341 -198.11341 1.8948852e-09 4.5234165e-09 1.6997255e-08 -1.5836015e-08 -198.11341 0 1777500 -198.11341 -198.11341 4.9378982e-10 1.1719907e-10 1.8283605e-10 1.1813343e-09 -198.11341 0 1777600 -198.11341 -198.11341 -9.0179002e-11 -2.8367421e-10 -1.4019524e-10 1.5333245e-10 -198.11341 0 1777641 -198.11341 -198.11341 1.1791012e-10 1.8534106e-10 1.23647e-10 4.4742311e-11 -198.11341 0 Loop time of 15.9662 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113003926 -198.113405056 -198.113405056 Force two-norm initial, final = 0.291272 1.09688e-12 Force max component initial, final = 0.218157 5.94947e-13 Final line search alpha, max atom move = 1 5.94947e-13 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.092 | 14.092 | 14.092 | 0.0 | 88.26 Neigh | 0.68967 | 0.68967 | 0.68967 | 0.0 | 4.32 Comm | 0.25538 | 0.25538 | 0.25538 | 0.0 | 1.60 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.14 Other | | 0.907 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777641 -198.09245 -198.09245 15.401626 -35.559055 27.270535 54.493397 -198.09245 0 1777700 -198.0927 -198.0927 0.39728876 0.13548958 0.32379391 0.7325828 -198.0927 0 1777800 -198.09271 -198.09271 0.033568196 0.036848473 -0.064792376 0.12864849 -198.09271 0 1777900 -198.09271 -198.09271 -0.091322067 0.065596182 -0.43768061 0.098118228 -198.09271 0 1778000 -198.09271 -198.09271 -0.00028222767 -0.00036520564 -0.00039134524 -9.0132114e-05 -198.09271 0 1778100 -198.09271 -198.09271 0.00041616403 0.0012653508 -0.0034625651 0.0034457064 -198.09271 0 1778200 -198.09271 -198.09271 0.00068958375 0.00094452123 5.0399999e-05 0.00107383 -198.09271 0 1778236 -198.09271 -198.09271 6.4009392e-06 3.2074097e-05 1.4102055e-05 -2.6973335e-05 -198.09271 0 Loop time of 9.89767 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 = -198.092454601 -198.092708132 -198.092708132 Force two-norm initial, final = 0.228849 1.59709e-07 Force max component initial, final = 0.174892 1.02964e-07 Final line search alpha, max atom move = 1 1.02964e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0133 | 9.0133 | 9.0133 | 0.0 | 91.06 Neigh | 0.10262 | 0.10262 | 0.10262 | 0.0 | 1.04 Comm | 0.21905 | 0.21905 | 0.21905 | 0.0 | 2.21 Output | 0.016475 | 0.016475 | 0.016475 | 0.0 | 0.17 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.5451 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 1778236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778236 -198.0802 -198.0802 5.2501249 -31.390856 15.794195 31.347035 -198.0802 0 1778300 -198.08029 -198.08029 2.91454 4.3748117 0.7851397 3.5836685 -198.08029 0 1778400 -198.08029 -198.08029 0.10310655 0.13333089 -0.15766226 0.33365102 -198.08029 0 1778500 -198.08029 -198.08029 -0.13283427 1.1066668e-05 0.11547991 -0.51399379 -198.08029 0 1778600 -198.08029 -198.08029 -0.00040948097 -0.00042660945 0.00017037549 -0.00097220894 -198.08029 0 1778700 -198.08029 -198.08029 -0.0011129084 -0.001875848 -0.00054423835 -0.00091863886 -198.08029 0 1778800 -198.08029 -198.08029 -9.8022862e-06 -2.3102069e-05 -1.9910298e-05 1.3605509e-05 -198.08029 0 1778900 -198.08029 -198.08029 -1.3516825e-06 3.8097843e-06 -8.1362894e-06 2.7145777e-07 -198.08029 0 1779000 -198.08029 -198.08029 -2.9096963e-07 3.6214443e-07 2.963184e-08 -1.2646852e-06 -198.08029 0 1779100 -198.08029 -198.08029 -1.6959357e-08 -5.6706574e-08 -3.359796e-08 3.9426463e-08 -198.08029 0 1779169 -198.08029 -198.08029 3.7303556e-10 1.5869144e-09 9.7576112e-10 -1.4435688e-09 -198.08029 0 Loop time of 15.5243 on 1 procs for 933 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08019519 -198.080288692 -198.080288692 Force two-norm initial, final = 0.152549 1.04203e-11 Force max component initial, final = 0.100756 5.09436e-12 Final line search alpha, max atom move = 1 5.09436e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.149 | 14.149 | 14.149 | 0.0 | 91.14 Neigh | 0.17258 | 0.17258 | 0.17258 | 0.0 | 1.11 Comm | 0.22412 | 0.22412 | 0.22412 | 0.0 | 1.44 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 0.9764 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 1779169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779169 -198.07606 -198.07606 10.641191 -8.6837941 6.8552803 33.752087 -198.07606 0 1779200 -198.0761 -198.0761 0.59615751 -0.64222874 1.4858345 0.94486677 -198.0761 0 1779300 -198.07611 -198.07611 0.040348204 -0.015975672 0.078447262 0.058573023 -198.07611 0 1779400 -198.07611 -198.07611 0.12399149 0.12215524 0.1745687 0.075250534 -198.07611 0 1779500 -198.07611 -198.07611 -0.025803284 -0.040535812 0.058938357 -0.095812399 -198.07611 0 1779600 -198.07611 -198.07611 0.00034833848 0.00044338373 0.00063175817 -3.0126451e-05 -198.07611 0 1779700 -198.07611 -198.07611 -9.8505392e-07 -4.6479267e-05 -1.6761866e-05 6.0285971e-05 -198.07611 0 1779800 -198.07611 -198.07611 1.8693566e-07 -3.8807119e-08 5.6894982e-07 3.0664293e-08 -198.07611 0 1779900 -198.07611 -198.07611 2.2046599e-09 9.7969684e-09 -2.2691264e-09 -9.1386235e-10 -198.07611 0 1779979 -198.07611 -198.07611 7.2443623e-10 3.6447755e-10 7.0970961e-10 1.0991215e-09 -198.07611 0 Loop time of 13.4358 on 1 procs for 810 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.076064016 -198.076114517 -198.076114517 Force two-norm initial, final = 0.114454 5.82042e-12 Force max component initial, final = 0.108339 3.52792e-12 Final line search alpha, max atom move = 1 3.52792e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.372 | 12.372 | 12.372 | 0.0 | 92.08 Neigh | 0.15192 | 0.15192 | 0.15192 | 0.0 | 1.13 Comm | 0.29084 | 0.29084 | 0.29084 | 0.0 | 2.16 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.13 Other | | 0.6033 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 1779979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779979 -198.07992 -198.07992 -7.801044 -2.4619267 -7.8517405 -13.089465 -198.07992 0 1780000 -198.07993 -198.07993 -2.0682993 -2.2416725 -3.0877695 -0.87545599 -198.07993 0 1780100 -198.07993 -198.07993 -0.98511928 -1.1571994 -0.3800974 -1.4180611 -198.07993 0 1780200 -198.07994 -198.07994 -0.02634847 -0.031275181 -0.043902904 -0.0038673261 -198.07994 0 1780300 -198.07994 -198.07994 0.080265038 0.044794768 0.0086224653 0.18737788 -198.07994 0 1780400 -198.07994 -198.07994 -8.5997647e-06 -0.00010007752 0.00020594491 -0.00013166669 -198.07994 0 1780500 -198.07994 -198.07994 -3.3832663e-05 -8.0051321e-05 1.7468378e-05 -3.8915045e-05 -198.07994 0 1780600 -198.07994 -198.07994 -4.9258365e-10 7.8367777e-09 -1.1206989e-08 1.8924606e-09 -198.07994 0 1780685 -198.07994 -198.07994 1.5850955e-10 -4.058078e-10 3.76328e-10 5.0500844e-10 -198.07994 0 Loop time of 11.6309 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.079915158 -198.079935602 -198.079935602 Force two-norm initial, final = 0.0503046 6.40259e-12 Force max component initial, final = 0.042018 1.62108e-12 Final line search alpha, max atom move = 1 1.62108e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 91.14 Neigh | 0.13374 | 0.13374 | 0.13374 | 0.0 | 1.15 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 1.78 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.19 Other | | 0.6677 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1780685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780685 -198.0918 -198.0918 -2.2484081 15.739337 -18.040602 -4.4439594 -198.0918 0 1780700 -198.09185 -198.09185 0.043159041 -0.25929615 -0.45831572 0.84708899 -198.09185 0 1780800 -198.09186 -198.09186 -0.58740441 -0.11394135 0.11448927 -1.7627611 -198.09186 0 1780900 -198.09186 -198.09186 -0.22321735 -0.72971949 -0.69425557 0.75432301 -198.09186 0 1781000 -198.09186 -198.09186 -0.023600482 -0.028240736 0.016002944 -0.058563655 -198.09186 0 1781100 -198.09186 -198.09186 0.013326731 0.013455593 0.0020837213 0.024440879 -198.09186 0 1781200 -198.09186 -198.09186 -0.010907686 -0.011911615 -0.033829347 0.013017903 -198.09186 0 1781300 -198.09186 -198.09186 0.042815768 0.036471063 0.040683009 0.051293234 -198.09186 0 1781400 -198.09186 -198.09186 0.0029634096 0.0032002865 0.0014152917 0.0042746505 -198.09186 0 1781500 -198.09186 -198.09186 -1.0395153e-05 -0.00039724662 0.00031708558 4.8975575e-05 -198.09186 0 1781543 -198.09186 -198.09186 2.6595973e-05 0.00058307323 -0.0012838176 0.00078053229 -198.09186 0 Loop time of 14.2602 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 = -198.091797412 -198.091861195 -198.091861195 Force two-norm initial, final = 0.0804084 5.1891e-06 Force max component initial, final = 0.0579087 4.12107e-06 Final line search alpha, max atom move = 1 4.12107e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.908 | 12.908 | 12.908 | 0.0 | 90.52 Neigh | 0.25869 | 0.25869 | 0.25869 | 0.0 | 1.81 Comm | 0.25768 | 0.25768 | 0.25768 | 0.0 | 1.81 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.01 Other | | 0.8338 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 Neighbor list builds = 56 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 : 1781543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781543 -198.11205 -198.11205 -6.333287 50.047097 -26.555638 -42.49132 -198.11205 0 1781600 -198.11223 -198.11223 -0.60616215 -1.450503 -0.87499632 0.50701291 -198.11223 0 1781700 -198.11224 -198.11224 0.030980313 -0.051217704 -0.016848915 0.16100756 -198.11224 0 1781800 -198.11224 -198.11224 -0.046939296 -0.036090495 -0.06665864 -0.038068752 -198.11224 0 1781900 -198.11224 -198.11224 0.0047277776 0.03871001 -0.023401591 -0.0011250866 -198.11224 0 1782000 -198.11224 -198.11224 -4.7906777e-05 0.00072808228 -0.0004138082 -0.00045799441 -198.11224 0 1782100 -198.11224 -198.11224 8.7602356e-05 0.00025360714 -0.00018978447 0.0001989844 -198.11224 0 1782168 -198.11224 -198.11224 -1.4373502e-05 -1.0227964e-06 -4.8631882e-06 -3.7234521e-05 -198.11224 0 Loop time of 10.3283 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112051414 -198.112241151 -198.112241151 Force two-norm initial, final = 0.229144 1.79758e-07 Force max component initial, final = 0.160641 1.19525e-07 Final line search alpha, max atom move = 1 1.19525e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4057 | 9.4057 | 9.4057 | 0.0 | 91.07 Neigh | 0.1211 | 0.1211 | 0.1211 | 0.0 | 1.17 Comm | 0.23999 | 0.23999 | 0.23999 | 0.0 | 2.32 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021576 | 0.021576 | 0.021576 | 0.0 | 0.21 Other | | 0.5397 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 1782168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782168 -198.13822 -198.13822 -2.8604654 61.908106 -35.09293 -35.396571 -198.13822 0 1782200 -198.13848 -198.13848 -0.8219975 -5.95202 1.843169 1.6428585 -198.13848 0 1782300 -198.13849 -198.13849 0.10644016 -0.065260119 0.13391664 0.25066396 -198.13849 0 1782400 -198.13849 -198.13849 -0.056513093 0.064226662 -0.12411935 -0.10964659 -198.13849 0 1782500 -198.13849 -198.13849 -0.12178429 -0.17171288 -0.15570371 -0.037936276 -198.13849 0 1782600 -198.13849 -198.13849 -0.062658261 0.0014807644 -0.051714503 -0.13774104 -198.13849 0 1782700 -198.13849 -198.13849 -0.073189643 0.012250017 0.0025668336 -0.23438578 -198.13849 0 1782800 -198.13849 -198.13849 -0.068496155 -0.0023219477 0.0046003627 -0.20776688 -198.13849 0 1782900 -198.13849 -198.13849 0.033454392 0.0040876486 0.077196875 0.019078652 -198.13849 0 1783000 -198.13849 -198.13849 -0.041066967 -0.0450637 -0.053178689 -0.024958513 -198.13849 0 1783100 -198.13849 -198.13849 1.5369686e-05 -0.00010388083 -0.00025111655 0.00040110644 -198.13849 0 1783200 -198.13849 -198.13849 3.0025034e-09 1.8828606e-09 2.9354059e-09 4.1892437e-09 -198.13849 0 1783300 -198.13849 -198.13849 6.3724489e-10 -1.4273996e-09 1.5152749e-09 1.8238593e-09 -198.13849 0 1783350 -198.13849 -198.13849 1.6634005e-10 3.005893e-09 7.0218957e-10 -3.2090624e-09 -198.13849 0 Loop time of 19.3972 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138216355 -198.13849177 -198.13849177 Force two-norm initial, final = 0.25774 1.43549e-11 Force max component initial, final = 0.198704 1.03008e-11 Final line search alpha, max atom move = 1 1.03008e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 91.16 Neigh | 0.098166 | 0.098166 | 0.098166 | 0.0 | 0.51 Comm | 0.36207 | 0.36207 | 0.36207 | 0.0 | 1.87 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.12 Other | | 1.231 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1783350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783350 -198.16813 -198.16813 -28.692774 48.749412 -47.099662 -87.728071 -198.16813 0 1783400 -198.16867 -198.16867 -0.0621181 1.5140422 -0.72845569 -0.9719408 -198.16867 0 1783500 -198.1687 -198.1687 2.1196717 1.4458808 1.8835533 3.0295811 -198.1687 0 1783600 -198.1687 -198.1687 -0.059143281 -0.23314051 -0.14945267 0.20516333 -198.1687 0 1783700 -198.1687 -198.1687 -0.0099128178 -0.032290288 0.018426368 -0.015874534 -198.1687 0 1783800 -198.1687 -198.1687 0.00046460995 0.00057989567 0.00026972234 0.00054421184 -198.1687 0 1783900 -198.1687 -198.1687 4.9630587e-07 -2.8203525e-07 1.1091841e-06 6.6176872e-07 -198.1687 0 1784000 -198.1687 -198.1687 4.1147889e-08 3.8503e-08 2.5387225e-08 5.9553443e-08 -198.1687 0 1784100 -198.1687 -198.1687 -1.9963766e-08 -8.4577659e-09 -3.1128741e-08 -2.030479e-08 -198.1687 0 1784136 -198.1687 -198.1687 -2.9503625e-10 -1.0376921e-09 2.0410153e-10 -5.151819e-11 -198.1687 0 Loop time of 13.2397 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168133952 -198.168703352 -198.168703352 Force two-norm initial, final = 0.358811 2.14186e-11 Force max component initial, final = 0.28157 4.67257e-12 Final line search alpha, max atom move = 1 4.67257e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.893 | 11.893 | 11.893 | 0.0 | 89.83 Neigh | 0.48647 | 0.48647 | 0.48647 | 0.0 | 3.67 Comm | 0.24391 | 0.24391 | 0.24391 | 0.0 | 1.84 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.6147 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1784136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784136 -198.1988 -198.1988 -13.639584 77.113547 -51.961637 -66.070662 -198.1988 0 1784200 -198.19926 -198.19926 1.0793401 4.6986358 -1.183897 -0.27671846 -198.19926 0 1784300 -198.19927 -198.19927 0.91872064 2.5065483 -0.2607944 0.51040796 -198.19927 0 1784400 -198.19927 -198.19927 0.0027234756 -0.054161781 -0.21349625 0.27582846 -198.19927 0 1784500 -198.19927 -198.19927 -0.003065433 0.0032636724 0.0038628606 -0.016322832 -198.19927 0 1784600 -198.19927 -198.19927 -0.0004118991 -0.00056980058 -0.00048159934 -0.00018429738 -198.19927 0 1784700 -198.19927 -198.19927 -1.1930562e-06 -2.0912475e-06 -2.2408939e-07 -1.2638317e-06 -198.19927 0 1784709 -198.19927 -198.19927 6.0396692e-08 2.9866207e-07 2.5210822e-07 -3.6958022e-07 -198.19927 0 Loop time of 9.71386 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19880136 -198.199273979 -198.199273979 Force two-norm initial, final = 0.368721 1.74091e-09 Force max component initial, final = 0.247458 1.18611e-09 Final line search alpha, max atom move = 1 1.18611e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6301 | 8.6301 | 8.6301 | 0.0 | 88.84 Neigh | 0.32102 | 0.32102 | 0.32102 | 0.0 | 3.30 Comm | 0.17162 | 0.17162 | 0.17162 | 0.0 | 1.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.22 Other | | 0.5693 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1784709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784709 -198.22585 -198.22585 -11.790965 81.104626 -57.766035 -58.711488 -198.22585 0 1784800 -198.22625 -198.22625 1.5948433 4.414076 -1.320993 1.6914469 -198.22625 0 1784900 -198.22626 -198.22626 0.20794762 0.39790582 0.0082282017 0.21770884 -198.22626 0 1785000 -198.22626 -198.22626 0.0037581211 -0.024349977 -0.050742704 0.086367044 -198.22626 0 1785100 -198.22626 -198.22626 -0.024546336 -0.021541087 -0.033389679 -0.018708241 -198.22626 0 1785200 -198.22626 -198.22626 -5.807224e-05 -0.00054895212 9.9475474e-05 0.00027525992 -198.22626 0 1785300 -198.22626 -198.22626 -2.4062824e-06 -3.1467296e-06 -3.1476221e-06 -9.2449567e-07 -198.22626 0 1785400 -198.22626 -198.22626 1.0351881e-08 -2.604092e-08 -8.8223232e-09 6.5918885e-08 -198.22626 0 1785500 -198.22626 -198.22626 -2.6905282e-09 -3.8708774e-09 -3.2771159e-09 -9.2359134e-10 -198.22626 0 1785532 -198.22626 -198.22626 -3.7561711e-09 -2.43751e-09 -5.222803e-09 -3.6082003e-09 -198.22626 0 Loop time of 13.6511 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 = -198.225851473 -198.226257512 -198.226257512 Force two-norm initial, final = 0.373044 2.44092e-11 Force max component initial, final = 0.260242 1.67617e-11 Final line search alpha, max atom move = 1 1.67617e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 91.42 Neigh | 0.25603 | 0.25603 | 0.25603 | 0.0 | 1.88 Comm | 0.19899 | 0.19899 | 0.19899 | 0.0 | 1.46 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.16 Other | | 0.6935 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 60 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 : 1785532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785532 -198.24551 -198.24551 -8.3362738 79.481976 -61.574522 -42.916275 -198.24551 0 1785600 -198.24576 -198.24576 1.7888352 1.9786533 3.120387 0.26746548 -198.24576 0 1785700 -198.24577 -198.24577 0.0068022628 -0.0029558742 -0.0081565592 0.031519222 -198.24577 0 1785800 -198.24577 -198.24577 0.0022854654 0.0035929614 0.17129256 -0.16802912 -198.24577 0 1785900 -198.24577 -198.24577 -0.054158172 0.01132083 -0.095552248 -0.078243097 -198.24577 0 1786000 -198.24577 -198.24577 -0.011028073 -0.00028404398 -0.0035733351 -0.029226841 -198.24577 0 1786100 -198.24577 -198.24577 5.3930576e-05 6.2442814e-05 4.9485671e-05 4.9863242e-05 -198.24577 0 1786200 -198.24577 -198.24577 -3.7374152e-06 -3.1586075e-05 8.8506706e-06 1.1523159e-05 -198.24577 0 1786300 -198.24577 -198.24577 -8.8209217e-08 -2.3238194e-07 -2.4001225e-07 2.0776654e-07 -198.24577 0 1786381 -198.24577 -198.24577 -2.4956558e-08 -7.6416441e-09 -4.1744125e-08 -2.5483905e-08 -198.24577 0 Loop time of 14.4868 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245509478 -198.245769853 -198.245769853 Force two-norm initial, final = 0.351999 1.61869e-10 Force max component initial, final = 0.255016 1.33967e-10 Final line search alpha, max atom move = 1 1.33967e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 89.62 Neigh | 0.64018 | 0.64018 | 0.64018 | 0.0 | 4.42 Comm | 0.24183 | 0.24183 | 0.24183 | 0.0 | 1.67 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.12 Other | | 0.6037 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 Neighbor list builds = 135 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786381 -198.25385 -198.25385 -3.2827602 71.85222 -63.039844 -18.660656 -198.25385 0 1786400 -198.25396 -198.25396 1.4303436 0.10143053 -0.8211841 5.0107845 -198.25396 0 1786500 -198.25396 -198.25396 0.0066084556 -0.44594253 0.220858 0.2449099 -198.25396 0 1786600 -198.25396 -198.25396 0.066844418 0.45506148 -0.17288228 -0.081645949 -198.25396 0 1786700 -198.25396 -198.25396 0.009917655 -0.18484717 -0.18504003 0.39964016 -198.25396 0 1786800 -198.25396 -198.25396 -0.00089342448 -0.0064562038 0.0036434538 0.00013247661 -198.25396 0 1786872 -198.25396 -198.25396 0.0035958193 0.0029818825 0.0039114795 0.0038940959 -198.25396 0 Loop time of 7.99314 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.253851152 -198.253961742 -198.253961742 Force two-norm initial, final = 0.312781 3.04029e-05 Force max component initial, final = 0.230524 1.25527e-05 Final line search alpha, max atom move = 1 1.25527e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3078 | 7.3078 | 7.3078 | 0.0 | 91.43 Neigh | 0.050482 | 0.050482 | 0.050482 | 0.0 | 0.63 Comm | 0.16313 | 0.16313 | 0.16313 | 0.0 | 2.04 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.4706 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23276 Ave neighs/atom = 200.655 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 : 1786872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786872 -198.24752 -198.24752 3.1532342 58.401247 -61.96626 13.024716 -198.24752 0 1786900 -198.2476 -198.2476 -0.79025486 0.08136958 -1.0984579 -1.3536763 -198.2476 0 1787000 -198.2476 -198.2476 -0.21427145 -0.38155422 -0.34289181 0.081631674 -198.2476 0 1787100 -198.2476 -198.2476 -0.16825709 -0.34181473 -0.1357949 -0.027161632 -198.2476 0 1787200 -198.2476 -198.2476 -0.39439225 -0.55592755 -0.32345405 -0.30379513 -198.2476 0 1787300 -198.2476 -198.2476 0.023244263 0.020292337 0.029868244 0.019572207 -198.2476 0 1787400 -198.2476 -198.2476 -9.4709642e-05 0.00085642958 -0.0011482533 7.6947951e-06 -198.2476 0 1787403 -198.2476 -198.2476 0.00049476912 -0.00027842918 -0.00014865917 0.0019113957 -198.2476 0 Loop time of 8.68835 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.247521672 -198.247599519 -198.247599519 Force two-norm initial, final = 0.276574 1.20973e-05 Force max component initial, final = 0.198803 6.13212e-06 Final line search alpha, max atom move = 1 6.13212e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8777 | 7.8777 | 7.8777 | 0.0 | 90.67 Neigh | 0.065775 | 0.065775 | 0.065775 | 0.0 | 0.76 Comm | 0.21795 | 0.21795 | 0.21795 | 0.0 | 2.51 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.01 Other | | 0.5257 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1787403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787403 -198.22441 -198.22441 10.498984 40.065467 -58.431622 49.863106 -198.22441 0 1787500 -198.22468 -198.22468 1.2901834 2.8170234 1.9730314 -0.91950458 -198.22468 0 1787600 -198.22469 -198.22469 1.1982447 0.99556641 0.97275791 1.6264096 -198.22469 0 1787700 -198.22469 -198.22469 0.16474094 0.27599387 0.3349367 -0.11670774 -198.22469 0 1787800 -198.22469 -198.22469 -0.024614963 -0.061440687 -0.14337762 0.13097341 -198.22469 0 1787900 -198.22469 -198.22469 0.0097250299 0.0099349691 0.010407214 0.0088329063 -198.22469 0 1787937 -198.22469 -198.22469 -0.0019302151 -0.00035001761 5.3005525e-05 -0.0054936333 -198.22469 0 Loop time of 9.56602 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224410872 -198.224690333 -198.224690333 Force two-norm initial, final = 0.28009 3.57035e-05 Force max component initial, final = 0.187467 1.76238e-05 Final line search alpha, max atom move = 1 1.76238e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0154 | 8.0154 | 8.0154 | 0.0 | 83.79 Neigh | 0.77302 | 0.77302 | 0.77302 | 0.0 | 8.08 Comm | 0.25292 | 0.25292 | 0.25292 | 0.0 | 2.64 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.01 Other | | 0.5233 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787937 -198.18438 -198.18438 11.891949 20.356324 -52.775393 68.094916 -198.18438 0 1788000 -198.185 -198.185 4.2009153 1.9426555 3.2096397 7.4504506 -198.185 0 1788100 -198.18504 -198.18504 2.7140051 0.20208673 2.3720056 5.5679231 -198.18504 0 1788200 -198.18505 -198.18505 0.20755892 0.079040646 0.18678207 0.35685405 -198.18505 0 1788300 -198.18505 -198.18505 0.019395238 -0.002129484 0.10168411 -0.041368916 -198.18505 0 1788400 -198.18505 -198.18505 -0.0074000127 -0.0080404885 -0.011082675 -0.0030768743 -198.18505 0 1788500 -198.18505 -198.18505 0.00040756065 -0.0010747702 0.001166877 0.0011305751 -198.18505 0 1788600 -198.18505 -198.18505 0.0026082021 0.0013067542 0.0051144625 0.0014033898 -198.18505 0 1788700 -198.18505 -198.18505 -4.2325791e-05 -3.3855131e-05 -4.4511696e-05 -4.8610547e-05 -198.18505 0 1788800 -198.18505 -198.18505 3.1736511e-09 3.314377e-09 6.1119328e-10 5.5953831e-09 -198.18505 0 1788900 -198.18505 -198.18505 1.066619e-09 6.0328567e-10 2.1360189e-09 4.6055256e-10 -198.18505 0 1788952 -198.18505 -198.18505 1.9147702e-09 1.0466653e-09 1.6909022e-09 3.0067431e-09 -198.18505 0 Loop time of 17.4172 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184383276 -198.185049671 -198.185049671 Force two-norm initial, final = 0.290144 1.26471e-11 Force max component initial, final = 0.218483 9.64595e-12 Final line search alpha, max atom move = 1 9.64595e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 87.51 Neigh | 0.81083 | 0.81083 | 0.81083 | 0.0 | 4.66 Comm | 0.30482 | 0.30482 | 0.30482 | 0.0 | 1.75 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.01 Other | | 1.058 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23288 ave 23288 max 23288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23288 Ave neighs/atom = 200.759 Neighbor list builds = 160 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788952 -198.12951 -198.12951 27.41078 -0.27640043 -42.051908 124.56065 -198.12951 0 1789000 -198.13089 -198.13089 -4.5936258 -7.4864491 -0.96428988 -5.3301385 -198.13089 0 1789100 -198.13095 -198.13095 -2.3809672 -2.3851353 -1.4118878 -3.3458785 -198.13095 0 1789200 -198.13095 -198.13095 0.21189455 0.54221791 0.3220806 -0.22861485 -198.13095 0 1789300 -198.13095 -198.13095 -0.0042602782 0.034234928 0.046408983 -0.093424745 -198.13095 0 1789400 -198.13095 -198.13095 0.013304495 0.015388718 0.016396536 0.0081282315 -198.13095 0 1789500 -198.13095 -198.13095 0.00015094648 0.00010086445 0.00019244919 0.00015952579 -198.13095 0 1789600 -198.13095 -198.13095 1.853908e-05 -4.4391803e-05 0.00011962187 -1.9612827e-05 -198.13095 0 1789662 -198.13095 -198.13095 -2.9174289e-08 -4.6919071e-08 -3.0146892e-09 -3.7589107e-08 -198.13095 0 Loop time of 12.1735 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129505985 -198.130949013 -198.130949013 Force two-norm initial, final = 0.430348 5.19714e-09 Force max component initial, final = 0.399706 9.98764e-10 Final line search alpha, max atom move = 1 9.98764e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 89.44 Neigh | 0.41533 | 0.41533 | 0.41533 | 0.0 | 3.41 Comm | 0.22944 | 0.22944 | 0.22944 | 0.0 | 1.88 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.01 Other | | 0.6393 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 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 : 1789662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789662 -198.06253 -198.06253 33.168435 -25.326966 -36.415897 161.24817 -198.06253 0 1789700 -198.06455 -198.06455 0.044792282 -15.217312 -12.22329 27.574979 -198.06455 0 1789800 -198.06483 -198.06483 0.98729076 3.5978739 5.1488025 -5.7848041 -198.06483 0 1789900 -198.06489 -198.06489 -0.49298268 -2.1018445 -1.6761011 2.2989976 -198.06489 0 1790000 -198.0649 -198.0649 0.900746 1.1763234 1.3296211 0.19629344 -198.0649 0 1790100 -198.06491 -198.06491 -0.068494565 -0.22402094 -0.60968556 0.62822281 -198.06491 0 1790200 -198.06491 -198.06491 0.018251788 0.28618998 0.31033681 -0.54177142 -198.06491 0 1790300 -198.06491 -198.06491 -0.4190109 -0.28905611 -0.3760513 -0.59192528 -198.06491 0 1790400 -198.06491 -198.06491 0.063459022 0.37200444 -0.10055015 -0.081077227 -198.06491 0 1790500 -198.06491 -198.06491 0.012058846 0.011148582 0.0093093485 0.015718606 -198.06491 0 1790529 -198.06491 -198.06491 -0.0015345493 -0.0019913951 0.00076932579 -0.0033815786 -198.06491 0 Loop time of 16.5188 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.062534165 -198.064912295 -198.064912295 Force two-norm initial, final = 0.546837 1.85804e-05 Force max component initial, final = 0.517523 1.08506e-05 Final line search alpha, max atom move = 1 1.08506e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 80.76 Neigh | 1.9883 | 1.9883 | 1.9883 | 0.0 | 12.04 Comm | 0.5381 | 0.5381 | 0.5381 | 0.0 | 3.26 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.01 Other | | 0.6498 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 458 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790529 -197.9882 -197.9882 30.902623 -36.662709 -31.159043 160.52962 -197.9882 0 1790600 -197.99083 -197.99083 5.731157 7.1419712 9.9988285 0.052671304 -197.99083 0 1790700 -197.99089 -197.99089 -0.32869794 -0.062936074 0.51534275 -1.4385005 -197.99089 0 1790800 -197.9909 -197.9909 -0.98329566 -0.41194659 -1.5836367 -0.95430365 -197.9909 0 1790900 -197.9909 -197.9909 0.004367839 0.0015530112 0.0060492799 0.0055012258 -197.9909 0 1791000 -197.9909 -197.9909 0.0040215321 0.0019105908 -0.00059897864 0.010752984 -197.9909 0 1791100 -197.9909 -197.9909 0.00015518816 -0.00021955517 -9.8794583e-05 0.00078391424 -197.9909 0 1791200 -197.9909 -197.9909 7.9806605e-07 -6.0367308e-06 1.5093647e-05 -6.662718e-06 -197.9909 0 1791300 -197.9909 -197.9909 5.3145276e-09 1.4753911e-07 -1.2869249e-07 -2.9030345e-09 -197.9909 0 1791400 -197.9909 -197.9909 -1.8389105e-09 2.0394059e-08 -2.9138793e-08 3.2280019e-09 -197.9909 0 1791457 -197.9909 -197.9909 2.8636872e-10 -1.2819566e-09 8.2003239e-10 1.3210304e-09 -197.9909 0 Loop time of 16.1291 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.988201168 -197.990899194 -197.990899194 Force two-norm initial, final = 0.55074 6.56556e-12 Force max component initial, final = 0.515346 4.23996e-12 Final line search alpha, max atom move = 1 4.23996e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 86.15 Neigh | 0.91606 | 0.91606 | 0.91606 | 0.0 | 5.68 Comm | 0.33601 | 0.33601 | 0.33601 | 0.0 | 2.08 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.01 Other | | 0.9795 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 205 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791457 -197.9105 -197.9105 32.613504 -41.194876 -33.493419 172.52881 -197.9105 0 1791500 -197.9132 -197.9132 18.777919 9.4951299 26.939874 19.898754 -197.9132 0 1791600 -197.91335 -197.91335 2.1329638 2.2946615 3.2697689 0.83446103 -197.91335 0 1791700 -197.91337 -197.91337 -0.48211148 -0.56372056 -0.16575091 -0.71686297 -197.91337 0 1791800 -197.91337 -197.91337 0.059413559 -0.029714706 0.061474562 0.14648082 -197.91337 0 1791900 -197.91337 -197.91337 0.0669024 0.086080767 0.073421835 0.041204598 -197.91337 0 1792000 -197.91337 -197.91337 -0.0051158603 -0.0072546291 -0.0060335394 -0.0020594123 -197.91337 0 1792100 -197.91337 -197.91337 0.00052669605 0.00030488753 -0.0018341801 0.0031093808 -197.91337 0 1792200 -197.91337 -197.91337 0.0016789708 0.0011603281 0.00074210774 0.0031344767 -197.91337 0 1792300 -197.91337 -197.91337 8.2538623e-08 -1.4831298e-07 2.8351297e-07 1.1241588e-07 -197.91337 0 1792374 -197.91337 -197.91337 2.7837802e-09 5.1980798e-09 2.9902453e-11 3.1233583e-09 -197.91337 0 Loop time of 15.7037 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91049648 -197.913368603 -197.913368603 Force two-norm initial, final = 0.592907 2.15527e-11 Force max component initial, final = 0.554013 1.66995e-11 Final line search alpha, max atom move = 1 1.66995e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.776 | 13.776 | 13.776 | 0.0 | 87.72 Neigh | 0.78291 | 0.78291 | 0.78291 | 0.0 | 4.99 Comm | 0.28413 | 0.28413 | 0.28413 | 0.0 | 1.81 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 0.8585 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792374 -197.8334 -197.8334 41.621438 -54.095878 -17.376869 196.33706 -197.8334 0 1792400 -197.83624 -197.83624 -1.2029135 -0.38562807 -1.5205461 -1.7025662 -197.83624 0 1792500 -197.8365 -197.8365 -0.4478705 -3.5355497 -5.8236376 8.0155758 -197.8365 0 1792600 -197.83654 -197.83654 -2.2115854 -1.2698167 -2.5870675 -2.7778719 -197.83654 0 1792700 -197.83655 -197.83655 0.29969152 0.81827707 0.66125664 -0.58045914 -197.83655 0 1792800 -197.83655 -197.83655 -0.28448376 -0.49435922 -0.091573132 -0.26751893 -197.83655 0 1792900 -197.83655 -197.83655 -0.084507769 -0.2069164 -0.28989008 0.24328317 -197.83655 0 1793000 -197.83655 -197.83655 0.040187417 0.0037358281 0.052691088 0.064135335 -197.83655 0 1793100 -197.83655 -197.83655 0.002204475 0.01959708 -0.017758202 0.0047745464 -197.83655 0 1793200 -197.83655 -197.83655 4.3916569e-07 -3.5079152e-06 7.0259065e-06 -2.2004942e-06 -197.83655 0 1793300 -197.83655 -197.83655 -8.3386588e-09 -8.8805613e-09 -8.2879012e-09 -7.8475138e-09 -197.83655 0 1793400 -197.83655 -197.83655 -3.529023e-09 -4.1802335e-09 -7.1950521e-09 7.8821676e-10 -197.83655 0 1793410 -197.83655 -197.83655 -2.0663604e-09 -6.0691778e-10 -3.7542286e-09 -1.8379349e-09 -197.83655 0 Loop time of 18.2237 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 = -197.833402828 -197.836549049 -197.836549049 Force two-norm initial, final = 0.668685 1.44239e-11 Force max component initial, final = 0.630644 1.20621e-11 Final line search alpha, max atom move = 1 1.20621e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.705 | 15.705 | 15.705 | 0.0 | 86.18 Neigh | 1.2464 | 1.2464 | 1.2464 | 0.0 | 6.84 Comm | 0.45929 | 0.45929 | 0.45929 | 0.0 | 2.52 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 0.81 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 259 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793410 -197.76045 -197.76045 52.228791 -53.898122 4.8584661 205.72603 -197.76045 0 1793500 -197.76344 -197.76344 -1.8977846 -3.8403171 -3.0283622 1.1753255 -197.76344 0 1793600 -197.76351 -197.76351 0.41522033 0.39952035 0.224455 0.62168563 -197.76351 0 1793700 -197.76351 -197.76351 0.058918746 0.20705455 -0.37158385 0.34128553 -197.76351 0 1793800 -197.76351 -197.76351 0.082310138 0.10786199 -0.019774805 0.15884323 -197.76351 0 1793900 -197.76351 -197.76351 -0.12692705 -0.10221959 -0.12164644 -0.15691511 -197.76351 0 1794000 -197.76351 -197.76351 0.012539275 -0.0058839813 0.005374738 0.038127068 -197.76351 0 1794099 -197.76351 -197.76351 -0.00018722788 -0.00017928723 -0.00026155518 -0.00012084124 -197.76351 0 Loop time of 11.858 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.760446191 -197.763508593 -197.763508593 Force two-norm initial, final = 0.694708 1.5936e-06 Force max component initial, final = 0.661008 8.40622e-07 Final line search alpha, max atom move = 1 8.40622e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 87.23 Neigh | 0.6388 | 0.6388 | 0.6388 | 0.0 | 5.39 Comm | 0.2663 | 0.2663 | 0.2663 | 0.0 | 2.25 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.01 Other | | 0.6074 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 130 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 : 1794099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794099 -197.69417 -197.69417 28.436069 -64.741022 -11.175096 161.22432 -197.69417 0 1794100 -197.69433 -197.69433 -19.889314 -26.388576 -11.402145 -21.877221 -197.69433 0 1794200 -197.69632 -197.69632 1.6156213 -0.17492332 1.5677172 3.4540701 -197.69632 0 1794300 -197.69633 -197.69633 -0.24816384 -0.46460505 -0.2516069 -0.028279578 -197.69633 0 1794400 -197.69633 -197.69633 -0.10998134 -0.14258472 -0.15348879 -0.033870502 -197.69633 0 1794500 -197.69633 -197.69633 0.11865145 -0.18439693 0.15412145 0.38622983 -197.69633 0 1794600 -197.69633 -197.69633 -0.017348228 -0.023637201 -0.010705215 -0.017702268 -197.69633 0 1794700 -197.69633 -197.69633 8.5032562e-07 -0.00017985542 7.3462725e-05 0.00010894368 -197.69633 0 1794800 -197.69633 -197.69633 8.7685957e-07 4.1651177e-05 1.5830459e-05 -5.4851058e-05 -197.69633 0 1794884 -197.69633 -197.69633 1.8586011e-09 2.6593525e-09 2.3521887e-09 5.6426229e-10 -197.69633 0 Loop time of 13.4094 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.694166123 -197.696333964 -197.696333964 Force two-norm initial, final = 0.570275 7.52275e-11 Force max component initial, final = 0.51822 1.5635e-11 Final line search alpha, max atom move = 1 1.5635e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.968 | 11.968 | 11.968 | 0.0 | 89.25 Neigh | 0.48027 | 0.48027 | 0.48027 | 0.0 | 3.58 Comm | 0.28212 | 0.28212 | 0.28212 | 0.0 | 2.10 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.16 Other | | 0.6566 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 1794884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794884 -197.63515 -197.63515 22.128524 -69.331876 -7.1038014 142.82125 -197.63515 0 1794900 -197.63653 -197.63653 24.041897 41.392302 9.9085407 20.824849 -197.63653 0 1795000 -197.63676 -197.63676 -2.471532 -0.98196557 -2.7849966 -3.647634 -197.63676 0 1795100 -197.6368 -197.6368 1.8606289 1.3516979 0.20354645 4.0266425 -197.6368 0 1795200 -197.63681 -197.63681 -0.014111452 -0.042022083 -0.002602249 0.0022899747 -197.63681 0 1795300 -197.63681 -197.63681 -0.1382888 -0.1388929 -0.2249902 -0.050983304 -197.63681 0 1795400 -197.63681 -197.63681 -0.020920937 -0.033645959 -0.027580293 -0.0015365597 -197.63681 0 1795500 -197.63681 -197.63681 -0.014048621 -0.025674829 -0.021014395 0.0045433622 -197.63681 0 1795600 -197.63681 -197.63681 0.039010293 0.035350654 0.0065329112 0.075147314 -197.63681 0 1795700 -197.63681 -197.63681 0.00067998668 0.00090802115 0.00022891655 0.00090302234 -197.63681 0 1795800 -197.63681 -197.63681 3.011469e-06 2.3713279e-05 -6.7718086e-06 -7.9070634e-06 -197.63681 0 1795900 -197.63681 -197.63681 1.1421809e-08 -2.0332863e-08 3.228825e-08 2.231004e-08 -197.63681 0 1796000 -197.63681 -197.63681 1.7236507e-09 -1.4913958e-09 2.9631584e-09 3.6991894e-09 -197.63681 0 1796100 -197.63681 -197.63681 -5.4186459e-10 5.3707483e-10 3.3822367e-10 -2.5008923e-09 -197.63681 0 1796199 -197.63681 -197.63681 4.6145873e-10 5.8869996e-10 1.7079284e-10 6.248834e-10 -197.63681 0 Loop time of 23.1471 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.635148085 -197.636808253 -197.636808253 Force two-norm initial, final = 0.519767 3.2213e-12 Force max component initial, final = 0.459168 2.00867e-12 Final line search alpha, max atom move = 1 2.00867e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 86.37 Neigh | 1.5644 | 1.5644 | 1.5644 | 0.0 | 6.76 Comm | 0.53038 | 0.53038 | 0.53038 | 0.0 | 2.29 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.09 Modify | 0.0027118 | 0.0027118 | 0.0027118 | 0.0 | 0.01 Other | | 1.036 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 338 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796199 -197.58577 -197.58577 5.6823891 -79.457026 -13.58731 110.0915 -197.58577 0 1796200 -197.58588 -197.58588 -4.23501 -9.1255566 6.6673106 -10.246784 -197.58588 0 1796300 -197.58682 -197.58682 -0.13557593 -0.23648327 0.28737506 -0.45761959 -197.58682 0 1796400 -197.58683 -197.58683 0.014102406 0.026344447 0.015057774 0.00090499616 -197.58683 0 1796500 -197.58683 -197.58683 0.016981175 0.0097383561 0.024653917 0.016551254 -197.58683 0 1796600 -197.58683 -197.58683 -3.5885179e-05 0.00020179099 0.00028020635 -0.00058965288 -197.58683 0 1796700 -197.58683 -197.58683 -4.6019586e-07 1.840211e-05 -1.8129639e-05 -1.6530587e-06 -197.58683 0 1796800 -197.58683 -197.58683 -9.7068632e-08 -1.7527037e-07 -1.9121468e-08 -9.6814054e-08 -197.58683 0 1796900 -197.58683 -197.58683 1.80486e-09 -7.2685699e-11 5.139084e-09 3.4818165e-10 -197.58683 0 1796916 -197.58683 -197.58683 -2.9130993e-10 -3.0065475e-10 -7.3525837e-10 1.6198334e-10 -197.58683 0 Loop time of 12.0357 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.585766817 -197.586828895 -197.586828895 Force two-norm initial, final = 0.44546 3.46941e-12 Force max component initial, final = 0.354007 2.36434e-12 Final line search alpha, max atom move = 1 2.36434e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 90.49 Neigh | 0.24556 | 0.24556 | 0.24556 | 0.0 | 2.04 Comm | 0.23908 | 0.23908 | 0.23908 | 0.0 | 1.99 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.01 Other | | 0.6575 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1796916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796916 -197.54784 -197.54784 18.106209 -40.391236 -2.5184868 97.228349 -197.54784 0 1797000 -197.54851 -197.54851 -4.0211599 -9.8757584 -6.6117914 4.4240699 -197.54851 0 1797100 -197.54855 -197.54855 -0.16488674 -0.65842498 -0.36725224 0.53101701 -197.54855 0 1797200 -197.54855 -197.54855 -0.30882242 -0.45064936 -0.70367724 0.22785936 -197.54855 0 1797300 -197.54855 -197.54855 0.00028513021 -0.002599133 0.0052846784 -0.0018301547 -197.54855 0 1797400 -197.54855 -197.54855 0.0087305831 -0.011625362 0.014978764 0.022838347 -197.54855 0 1797500 -197.54855 -197.54855 1.7398543e-05 -3.9102977e-06 -4.4277166e-05 0.00010038309 -197.54855 0 1797600 -197.54855 -197.54855 -3.373156e-06 -7.0969464e-06 -3.6128139e-05 3.3105617e-05 -197.54855 0 1797700 -197.54855 -197.54855 -1.3331237e-08 -4.4376912e-08 -4.385789e-08 4.824109e-08 -197.54855 0 1797800 -197.54855 -197.54855 6.2585318e-12 5.8142112e-10 -2.8131666e-10 -2.8132886e-10 -197.54855 0 1797898 -197.54855 -197.54855 -6.7959979e-11 -8.7472395e-12 -7.134044e-11 -1.2379226e-10 -197.54855 0 Loop time of 16.673 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.547835175 -197.548551183 -197.548551183 Force two-norm initial, final = 0.344314 1.17676e-12 Force max component initial, final = 0.312674 3.9807e-13 Final line search alpha, max atom move = 1 3.9807e-13 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.705 | 14.705 | 14.705 | 0.0 | 88.20 Neigh | 0.60748 | 0.60748 | 0.60748 | 0.0 | 3.64 Comm | 0.43565 | 0.43565 | 0.43565 | 0.0 | 2.61 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.01 Other | | 0.9223 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1797898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797898 -197.5222 -197.5222 21.234796 -14.135852 3.6554959 74.184746 -197.5222 0 1797900 -197.52223 -197.52223 3.0176373 6.7811776 6.6217954 -4.350061 -197.52223 0 1798000 -197.52259 -197.52259 0.15467927 -0.34673202 -0.39330512 1.2040749 -197.52259 0 1798100 -197.5226 -197.5226 0.28879733 0.25486212 0.29159673 0.31993313 -197.5226 0 1798200 -197.5226 -197.5226 0.044727702 0.045328764 0.047099475 0.041754869 -197.5226 0 1798300 -197.5226 -197.5226 0.00048488196 0.00087690744 0.00057539459 2.3438339e-06 -197.5226 0 1798400 -197.5226 -197.5226 1.6915171e-05 5.2764965e-05 -3.2245333e-05 3.022588e-05 -197.5226 0 1798500 -197.5226 -197.5226 7.8759727e-05 3.6844304e-05 7.7219256e-05 0.00012221562 -197.5226 0 1798600 -197.5226 -197.5226 1.0731026e-06 1.9488377e-06 6.3757387e-07 6.3289631e-07 -197.5226 0 1798604 -197.5226 -197.5226 -1.2679574e-09 -2.3790847e-09 -3.5379365e-09 2.1131489e-09 -197.5226 0 Loop time of 11.9233 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.522202156 -197.522597219 -197.522597219 Force two-norm initial, final = 0.247251 9.83372e-10 Force max component initial, final = 0.238604 2.38151e-10 Final line search alpha, max atom move = 0.5 1.19076e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.586 | 10.586 | 10.586 | 0.0 | 88.79 Neigh | 0.42391 | 0.42391 | 0.42391 | 0.0 | 3.56 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 1.19 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.17 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.01 Other | | 0.7487 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 85 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 : 1798604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798604 -197.50844 -197.50844 3.735226 -29.209602 -0.22157911 40.636859 -197.50844 0 1798700 -197.50855 -197.50855 -0.18882706 -0.51691284 -0.061512876 0.011944522 -197.50855 0 1798800 -197.50855 -197.50855 0.030564222 0.250173 -0.092867439 -0.065612899 -197.50855 0 1798900 -197.50855 -197.50855 -0.00062307084 0.0011299992 -0.0015021588 -0.0014970529 -197.50855 0 1799000 -197.50855 -197.50855 -0.035222016 -0.036804983 -0.0164897 -0.052371367 -197.50855 0 1799100 -197.50855 -197.50855 9.1592198e-05 -0.0039108132 0.0053556909 -0.0011701011 -197.50855 0 1799200 -197.50855 -197.50855 0.00011981811 8.0376019e-05 -0.00010995712 0.00038903544 -197.50855 0 1799300 -197.50855 -197.50855 -0.0001543743 6.0806483e-05 -0.00024603899 -0.00027789038 -197.50855 0 1799400 -197.50855 -197.50855 -4.3593732e-07 -8.7880787e-07 -3.3831645e-07 -9.0687638e-08 -197.50855 0 1799500 -197.50855 -197.50855 -3.6830153e-08 -4.1983892e-08 5.748187e-08 -1.2598844e-07 -197.50855 0 1799560 -197.50855 -197.50855 1.6979986e-07 1.8051381e-07 6.8964338e-08 2.5992143e-07 -197.50855 0 Loop time of 15.73 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.508444544 -197.508551187 -197.508551187 Force two-norm initial, final = 0.162458 1.06351e-09 Force max component initial, final = 0.130723 8.36074e-10 Final line search alpha, max atom move = 1 8.36074e-10 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.577 | 14.577 | 14.577 | 0.0 | 92.67 Neigh | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.91 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 1.04 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.042734 | 0.042734 | 0.042734 | 0.0 | 0.27 Other | | 0.8044 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1799560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799560 -197.50769 -197.50769 3.3795294 5.4199554 -6.49431 11.212943 -197.50769 0 1799600 -197.5077 -197.5077 0.16912971 0.34360624 0.29632988 -0.132547 -197.5077 0 1799700 -197.5077 -197.5077 0.0060581759 0.27772475 -0.021324543 -0.23822567 -197.5077 0 1799800 -197.5077 -197.5077 -0.051711142 -0.053406466 -0.052447896 -0.049279064 -197.5077 0 1799900 -197.5077 -197.5077 0.00017693453 -0.019506896 0.00026872951 0.01976897 -197.5077 0 1799996 -197.5077 -197.5077 0.0011193579 -0.0003005749 0.0017234607 0.001935188 -197.5077 0 Loop time of 7.19516 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.507687354 -197.507697845 -197.507697845 Force two-norm initial, final = 0.0457326 1.20798e-05 Force max component initial, final = 0.0360717 6.2254e-06 Final line search alpha, max atom move = 1 6.2254e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5814 | 6.5814 | 6.5814 | 0.0 | 91.47 Neigh | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.29 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 1.61 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.4757 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 1799996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799996 -197.51998 -197.51998 0.058070667 19.631807 -6.0215059 -13.436089 -197.51998 0 1800000 -197.52002 -197.52002 7.6956459 21.399861 -5.3812403 7.0683173 -197.52002 0 1800100 -197.52005 -197.52005 0.84386318 0.62699196 -0.44220632 2.3468039 -197.52005 0 1800200 -197.52005 -197.52005 0.04643204 -0.019050862 -0.045607899 0.20395488 -197.52005 0 1800300 -197.52005 -197.52005 0.097637768 0.09074819 0.04834837 0.15381675 -197.52005 0 1800400 -197.52005 -197.52005 -0.037803759 -0.25238913 -0.03422815 0.173206 -197.52005 0 1800500 -197.52005 -197.52005 -0.00074742766 -0.002490179 -0.0022176475 0.0024655435 -197.52005 0 1800600 -197.52005 -197.52005 -0.0018079748 -0.0024526637 -0.0014885174 -0.0014827433 -197.52005 0 1800700 -197.52005 -197.52005 -0.00010903779 -0.0018126233 0.0017185682 -0.0002330582 -197.52005 0 1800731 -197.52005 -197.52005 -0.00076590806 -0.00078871917 -0.00074823443 -0.00076077059 -197.52005 0 Loop time of 12.1894 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.519983509 -197.520049228 -197.520049228 Force two-norm initial, final = 0.0811216 4.28231e-06 Force max component initial, final = 0.0631563 2.53715e-06 Final line search alpha, max atom move = 1 2.53715e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 91.31 Neigh | 0.15525 | 0.15525 | 0.15525 | 0.0 | 1.27 Comm | 0.23827 | 0.23827 | 0.23827 | 0.0 | 1.95 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.01 Other | | 0.6641 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 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 : 1800731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800731 -197.54459 -197.54459 -5.6838051 28.185371 9.0202671 -54.257053 -197.54459 0 1800800 -197.54484 -197.54484 -4.6540024 -6.5209227 -2.7267635 -4.7143208 -197.54484 0 1800900 -197.54485 -197.54485 -0.098442728 -0.12307129 -0.10650671 -0.065750181 -197.54485 0 1801000 -197.54485 -197.54485 0.0021711904 -0.084851313 0.077338628 0.014026256 -197.54485 0 1801100 -197.54485 -197.54485 0.00035429681 -0.058624048 -0.11540207 0.17508901 -197.54485 0 1801200 -197.54485 -197.54485 -0.0022881845 -0.0042258715 -0.00049772707 -0.0021409548 -197.54485 0 1801300 -197.54485 -197.54485 -0.00012646304 -0.00013387307 -6.4065253e-06 -0.00023910953 -197.54485 0 1801334 -197.54485 -197.54485 -1.3846859e-05 5.2133262e-05 -8.6974478e-05 -6.6993604e-06 -197.54485 0 Loop time of 10.2126 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.544592605 -197.544845567 -197.544845567 Force two-norm initial, final = 0.202313 3.27476e-07 Force max component initial, final = 0.174545 2.79783e-07 Final line search alpha, max atom move = 1 2.79783e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9367 | 8.9367 | 8.9367 | 0.0 | 87.51 Neigh | 0.32327 | 0.32327 | 0.32327 | 0.0 | 3.17 Comm | 0.28303 | 0.28303 | 0.28303 | 0.0 | 2.77 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.21 Other | | 0.6478 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23320 ave 23320 max 23320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23320 Ave neighs/atom = 201.034 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801334 -197.58064 -197.58064 -10.788339 35.643983 9.8076579 -77.816659 -197.58064 0 1801400 -197.58123 -197.58123 5.2473042 7.0959035 5.459582 3.186427 -197.58123 0 1801500 -197.58126 -197.58126 -0.023508187 1.9928538 1.1358016 -3.1991799 -197.58126 0 1801600 -197.58127 -197.58127 0.30110727 0.11033168 0.025779019 0.76721111 -197.58127 0 1801700 -197.58127 -197.58127 -0.20274903 -0.28479028 -0.10278138 -0.22067542 -197.58127 0 1801800 -197.58127 -197.58127 -0.11646211 -0.14803645 -0.11527238 -0.086077506 -197.58127 0 1801900 -197.58127 -197.58127 0.034994109 -0.0038760371 0.039823527 0.069034839 -197.58127 0 1802000 -197.58127 -197.58127 -0.0025880053 0.0079799325 0.014764405 -0.030508354 -197.58127 0 1802100 -197.58127 -197.58127 1.655919e-05 4.5303562e-05 5.214544e-06 -8.4053541e-07 -197.58127 0 1802158 -197.58127 -197.58127 1.2042995e-05 9.1861389e-06 1.4619338e-05 1.2323507e-05 -197.58127 0 Loop time of 14.7104 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.580641874 -197.581273713 -197.581273713 Force two-norm initial, final = 0.282706 6.88421e-08 Force max component initial, final = 0.250322 4.70224e-08 Final line search alpha, max atom move = 1 4.70224e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 83.74 Neigh | 1.1288 | 1.1288 | 1.1288 | 0.0 | 7.67 Comm | 0.35431 | 0.35431 | 0.35431 | 0.0 | 2.41 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 0.9066 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23332 ave 23332 max 23332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23332 Ave neighs/atom = 201.138 Neighbor list builds = 247 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802158 -197.62782 -197.62782 -12.699255 54.902342 21.75356 -114.75367 -197.62782 0 1802200 -197.62881 -197.62881 -0.29448118 3.0782804 -3.9013513 -0.060372638 -197.62881 0 1802300 -197.62892 -197.62892 -0.029162938 -0.25542927 -0.25441804 0.42235849 -197.62892 0 1802400 -197.62893 -197.62893 0.02022346 0.01483773 -0.0074073419 0.053239993 -197.62893 0 1802500 -197.62893 -197.62893 0.16088844 0.32646062 0.28056647 -0.12436177 -197.62893 0 1802600 -197.62893 -197.62893 -0.0022351937 0.0043561033 0.0037035946 -0.014765279 -197.62893 0 1802700 -197.62893 -197.62893 -0.0011477447 -0.0036817408 0.011493175 -0.011254668 -197.62893 0 1802800 -197.62893 -197.62893 6.2689268e-06 -0.0003010385 0.00039068235 -7.083707e-05 -197.62893 0 1802900 -197.62893 -197.62893 5.0337796e-07 -1.0399314e-06 -1.2521528e-06 3.8022182e-06 -197.62893 0 1802926 -197.62893 -197.62893 -1.797415e-05 -1.7302633e-05 -1.8290074e-05 -1.8329742e-05 -197.62893 0 Loop time of 13.1187 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.62781946 -197.628927473 -197.628927473 Force two-norm initial, final = 0.421243 1.00304e-07 Force max component initial, final = 0.36909 5.89634e-08 Final line search alpha, max atom move = 1 5.89634e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 88.34 Neigh | 0.63386 | 0.63386 | 0.63386 | 0.0 | 4.83 Comm | 0.2447 | 0.2447 | 0.2447 | 0.0 | 1.87 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.038272 | 0.038272 | 0.038272 | 0.0 | 0.29 Other | | 0.6119 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 Neighbor list builds = 116 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 : 1802926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802926 -197.68469 -197.68469 -22.673044 55.808391 15.617425 -139.44495 -197.68469 0 1803000 -197.68619 -197.68619 -8.4609465 -8.26614 -9.1337958 -7.9829038 -197.68619 0 1803100 -197.68625 -197.68625 -0.5041176 -0.43357154 -0.0018493699 -1.0769319 -197.68625 0 1803200 -197.68625 -197.68625 -0.037633441 -0.01176666 0.08855379 -0.18968745 -197.68625 0 1803300 -197.68625 -197.68625 -0.036357901 -0.15455317 0.16319356 -0.1177141 -197.68625 0 1803400 -197.68625 -197.68625 0.00036014535 0.0024580126 -0.013225581 0.011848005 -197.68625 0 1803500 -197.68625 -197.68625 -2.8625272e-05 2.9830043e-05 0.0001707809 -0.00028648676 -197.68625 0 1803600 -197.68625 -197.68625 -2.5028039e-07 -2.4770002e-07 -6.9801517e-07 1.9487401e-07 -197.68625 0 1803700 -197.68625 -197.68625 -1.2841961e-09 9.7332438e-10 -1.6082301e-09 -3.2176826e-09 -197.68625 0 1803800 -197.68625 -197.68625 8.4541721e-11 2.9002597e-10 2.6966583e-10 -3.0606664e-10 -197.68625 0 1803900 -197.68625 -197.68625 2.309163e-10 1.1412139e-10 -3.3292098e-10 9.1154849e-10 -197.68625 0 1803924 -197.68625 -197.68625 -1.1027397e-09 -1.5874065e-09 -6.8522058e-10 -1.0355919e-09 -197.68625 0 Loop time of 17.3432 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.684686322 -197.686250158 -197.686250158 Force two-norm initial, final = 0.493496 6.7449e-12 Force max component initial, final = 0.448417 5.10273e-12 Final line search alpha, max atom move = 1 5.10273e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.076 | 15.076 | 15.076 | 0.0 | 86.93 Neigh | 0.95401 | 0.95401 | 0.95401 | 0.0 | 5.50 Comm | 0.44963 | 0.44963 | 0.44963 | 0.0 | 2.59 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.022713 | 0.022713 | 0.022713 | 0.0 | 0.13 Other | | 0.8407 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 198 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803924 -197.74917 -197.74917 -28.499362 60.707368 10.080994 -156.28645 -197.74917 0 1804000 -197.75114 -197.75114 -2.1693938 -2.175629 -0.21234872 -4.1202036 -197.75114 0 1804100 -197.75123 -197.75123 0.015789284 1.0228609 2.8977999 -3.8732929 -197.75123 0 1804200 -197.75123 -197.75123 -0.11598403 -0.060105215 -0.1572503 -0.13059657 -197.75123 0 1804300 -197.75123 -197.75123 0.58969929 1.1220099 0.26593225 0.38115574 -197.75123 0 1804400 -197.75123 -197.75123 -0.0020848505 -0.0056959588 0.0036768213 -0.004235414 -197.75123 0 1804423 -197.75123 -197.75123 0.0015760517 0.00094800953 0.0026023938 0.0011777519 -197.75123 0 Loop time of 9.19412 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.749166865 -197.751231286 -197.751231286 Force two-norm initial, final = 0.549434 9.72295e-06 Force max component initial, final = 0.502478 8.36554e-06 Final line search alpha, max atom move = 1 8.36554e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4906 | 7.4906 | 7.4906 | 0.0 | 81.47 Neigh | 1.0271 | 1.0271 | 1.0271 | 0.0 | 11.17 Comm | 0.25816 | 0.25816 | 0.25816 | 0.0 | 2.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.01 Other | | 0.4171 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 202 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804423 -197.81953 -197.81953 -48.598077 51.065887 1.2178821 -198.078 -197.81953 0 1804500 -197.82233 -197.82233 -0.042575783 1.1444206 4.5103262 -5.7824741 -197.82233 0 1804600 -197.82242 -197.82242 1.4158697 0.90549119 0.41561187 2.9265061 -197.82242 0 1804700 -197.82244 -197.82244 -3.1158295 -2.5909784 -2.5248751 -4.2316349 -197.82244 0 1804800 -197.82244 -197.82244 0.13121184 -0.23567329 0.30437371 0.3249351 -197.82244 0 1804900 -197.82244 -197.82244 0.18802501 0.072995351 0.13032544 0.36075425 -197.82244 0 1805000 -197.82244 -197.82244 0.12797436 0.24757364 0.0081715573 0.12817788 -197.82244 0 1805100 -197.82244 -197.82244 0.071746794 0.051510983 0.12955324 0.034176165 -197.82244 0 1805200 -197.82244 -197.82244 -0.024090806 -0.01423048 -0.092884659 0.03484272 -197.82244 0 1805300 -197.82244 -197.82244 0.031248812 0.051256272 0.0062500275 0.036240135 -197.82244 0 1805400 -197.82244 -197.82244 -0.0043769386 0.0056996686 -0.014060975 -0.0047695095 -197.82244 0 1805500 -197.82244 -197.82244 -4.8778126e-05 -0.00013182211 -0.00011761603 0.00010310376 -197.82244 0 1805518 -197.82244 -197.82244 -0.00029254688 -0.00099725931 0.00026337732 -0.00014375863 -197.82244 0 Loop time of 19.6001 on 1 procs for 1095 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 = -197.819528616 -197.822442285 -197.822442285 Force two-norm initial, final = 0.667294 3.48018e-06 Force max component initial, final = 0.636695 3.20368e-06 Final line search alpha, max atom move = 1 3.20368e-06 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.457 | 16.457 | 16.457 | 0.0 | 83.96 Neigh | 1.6507 | 1.6507 | 1.6507 | 0.0 | 8.42 Comm | 0.45362 | 0.45362 | 0.45362 | 0.0 | 2.31 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.12 Other | | 1.015 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 312 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805518 -197.8948 -197.8948 -41.201673 57.986003 10.018487 -191.60951 -197.8948 0 1805600 -197.89783 -197.89783 -4.1364013 0.99133806 -4.4523681 -8.9481738 -197.89783 0 1805700 -197.89796 -197.89796 0.98254024 -1.4717337 -1.5963208 6.0156752 -197.89796 0 1805800 -197.89797 -197.89797 -0.068401358 -0.11707708 -0.13238154 0.044254545 -197.89797 0 1805900 -197.89798 -197.89798 0.052026636 -0.083235243 -0.10590205 0.3452172 -197.89798 0 1806000 -197.89798 -197.89798 0.21772313 0.23755352 0.16523117 0.25038471 -197.89798 0 1806100 -197.89798 -197.89798 -0.00043217161 0.017962932 0.037464932 -0.056724379 -197.89798 0 1806200 -197.89798 -197.89798 -0.018647141 -0.02563939 -0.035964993 0.0056629604 -197.89798 0 1806300 -197.89798 -197.89798 0.010056095 -0.019666845 0.01771177 0.032123359 -197.89798 0 1806400 -197.89798 -197.89798 -0.0015942816 0.0095256055 -0.0050906955 -0.0092177547 -197.89798 0 1806500 -197.89798 -197.89798 -0.00031404816 -0.0062658555 -0.0020497646 0.0073734756 -197.89798 0 1806600 -197.89798 -197.89798 -0.00030108574 0.0027173068 0.0044140886 -0.0080346525 -197.89798 0 1806700 -197.89798 -197.89798 -6.445016e-05 -7.8981589e-05 -4.9131494e-05 -6.5237398e-05 -197.89798 0 1806800 -197.89798 -197.89798 -3.7690428e-07 -2.7442248e-06 -2.3311273e-06 3.9446393e-06 -197.89798 0 1806900 -197.89798 -197.89798 3.2597693e-09 -7.3365873e-08 8.3434837e-08 -2.8965683e-10 -197.89798 0 1806983 -197.89798 -197.89798 2.2419582e-09 4.6627224e-09 -1.706778e-09 3.7699303e-09 -197.89798 0 Loop time of 25.1322 on 1 procs for 1465 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.894801345 -197.897975994 -197.897975994 Force two-norm initial, final = 0.654812 2.05768e-11 Force max component initial, final = 0.615683 1.49728e-11 Final line search alpha, max atom move = 1 1.49728e-11 Iterations, force evaluations = 1465 2930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.256 | 22.256 | 22.256 | 0.0 | 88.56 Neigh | 1.009 | 1.009 | 1.009 | 0.0 | 4.01 Comm | 0.54377 | 0.54377 | 0.54377 | 0.0 | 2.16 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0029662 | 0.0029662 | 0.0029662 | 0.0 | 0.01 Other | | 1.32 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 236 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806983 -197.97265 -197.97265 -33.403275 52.065028 25.841931 -178.11678 -197.97265 0 1807000 -197.97512 -197.97512 4.4792261 7.236242 8.2010689 -1.9996327 -197.97512 0 1807100 -197.97558 -197.97558 -2.7170944 0.93499928 -6.630361 -2.4559215 -197.97558 0 1807200 -197.9756 -197.9756 -0.36658923 -0.45548365 -0.31263334 -0.3316507 -197.9756 0 1807300 -197.9756 -197.9756 0.18557837 0.13399024 0.099051392 0.32369347 -197.9756 0 1807400 -197.9756 -197.9756 0.014149388 0.02083927 0.026084653 -0.0044757593 -197.9756 0 1807500 -197.9756 -197.9756 0.047797527 0.027091912 0.022663614 0.093637057 -197.9756 0 1807600 -197.9756 -197.9756 -0.012662676 -0.0056541529 -0.018770842 -0.013563031 -197.9756 0 1807700 -197.9756 -197.9756 0.00014560133 0.00083595552 0.00086582157 -0.0012649731 -197.9756 0 1807740 -197.9756 -197.9756 8.4760722e-06 6.777607e-05 -9.4057738e-05 5.1709885e-05 -197.9756 0 Loop time of 13.0657 on 1 procs for 757 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 = -197.972652199 -197.975601328 -197.975601328 Force two-norm initial, final = 0.613084 8.63181e-07 Force max component initial, final = 0.572109 3.02027e-07 Final line search alpha, max atom move = 1 3.02027e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.757 | 11.757 | 11.757 | 0.0 | 89.99 Neigh | 0.49795 | 0.49795 | 0.49795 | 0.0 | 3.81 Comm | 0.18266 | 0.18266 | 0.18266 | 0.0 | 1.40 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.626 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807740 -198.04813 -198.04813 -41.561151 44.889994 21.321318 -190.89476 -198.04813 0 1807800 -198.05094 -198.05094 1.4339548 0.45993171 6.5243865 -2.6824539 -198.05094 0 1807900 -198.05105 -198.05105 3.3347484 2.3909126 4.0885139 3.5248187 -198.05105 0 1808000 -198.05107 -198.05107 0.45498866 -0.37378286 -0.5038427 2.2425915 -198.05107 0 1808100 -198.05107 -198.05107 -0.03694878 0.067077503 0.19005853 -0.36798238 -198.05107 0 1808200 -198.05107 -198.05107 -0.0084635357 -0.044802648 -0.034117505 0.053529547 -198.05107 0 1808300 -198.05107 -198.05107 -0.00017664719 -0.00051691128 0.002336102 -0.0023491323 -198.05107 0 1808400 -198.05107 -198.05107 -9.6457343e-08 9.6238921e-07 -1.0930035e-06 -1.5875773e-07 -198.05107 0 1808473 -198.05107 -198.05107 6.1939695e-08 -9.8115553e-08 -8.1367309e-07 1.0976077e-06 -198.05107 0 Loop time of 13.2923 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 = -198.048127718 -198.051074522 -198.051074522 Force two-norm initial, final = 0.64352 4.45173e-09 Force max component initial, final = 0.612976 3.52538e-09 Final line search alpha, max atom move = 1 3.52538e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 84.05 Neigh | 1.1852 | 1.1852 | 1.1852 | 0.0 | 8.92 Comm | 0.30557 | 0.30557 | 0.30557 | 0.0 | 2.30 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.042186 | 0.042186 | 0.042186 | 0.0 | 0.32 Other | | 0.5864 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23432 Ave neighs/atom = 202 Neighbor list builds = 257 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808473 -198.11665 -198.11665 -35.167592 22.464834 29.521809 -157.48942 -198.11665 0 1808500 -198.11841 -198.11841 7.3320935 12.829775 11.484284 -2.3177782 -198.11841 0 1808600 -198.11882 -198.11882 8.4095455 3.7398585 2.8552057 18.633572 -198.11882 0 1808700 -198.11889 -198.11889 3.420184 5.0860538 5.4696232 -0.29512492 -198.11889 0 1808800 -198.1189 -198.1189 0.26431392 -0.0055992849 -0.047586433 0.84612748 -198.1189 0 1808900 -198.11891 -198.11891 0.085888704 0.051795797 0.17278503 0.03308528 -198.11891 0 1809000 -198.11891 -198.11891 0.015683218 -0.16284416 0.075495176 0.13439863 -198.11891 0 1809100 -198.11891 -198.11891 0.072231099 0.10044843 0.034501835 0.081743031 -198.11891 0 1809200 -198.11891 -198.11891 0.035773064 0.033522174 0.029966188 0.04383083 -198.11891 0 1809300 -198.11891 -198.11891 0.098458903 0.22399268 0.022013469 0.049370564 -198.11891 0 1809400 -198.11891 -198.11891 -0.0031840392 -0.0017896063 -0.0011963957 -0.0065661157 -198.11891 0 1809500 -198.11891 -198.11891 0.00050840654 -0.001956722 0.00073517048 0.0027467711 -198.11891 0 1809600 -198.11891 -198.11891 -3.6964736e-06 -7.8938433e-05 -5.8074697e-05 0.00012592371 -198.11891 0 1809700 -198.11891 -198.11891 -1.1352741e-06 -6.5731243e-06 -1.5378066e-05 1.8545368e-05 -198.11891 0 1809800 -198.11891 -198.11891 -1.3916234e-09 2.8868302e-08 -2.6740325e-08 -6.3028465e-09 -198.11891 0 1809856 -198.11891 -198.11891 -5.6048851e-10 -4.5562902e-09 1.7569091e-09 1.1179155e-09 -198.11891 0 Loop time of 24.7641 on 1 procs for 1383 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 = -198.11664615 -198.118905755 -198.118905755 Force two-norm initial, final = 0.529295 1.61459e-11 Force max component initial, final = 0.505563 1.46206e-11 Final line search alpha, max atom move = 1 1.46206e-11 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.058 | 21.058 | 21.058 | 0.0 | 85.03 Neigh | 1.9622 | 1.9622 | 1.9622 | 0.0 | 7.92 Comm | 0.40003 | 0.40003 | 0.40003 | 0.0 | 1.62 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0027766 | 0.0027766 | 0.0027766 | 0.0 | 0.01 Other | | 1.341 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 401 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809856 -198.1736 -198.1736 -30.201325 3.0576667 37.04455 -130.70619 -198.1736 0 1809900 -198.17492 -198.17492 -16.970884 -23.241501 -24.075654 -3.5954965 -198.17492 0 1810000 -198.17514 -198.17514 6.4634135 5.4639317 0.20713409 13.719175 -198.17514 0 1810100 -198.17518 -198.17518 0.15143936 1.0992246 0.88746061 -1.5323671 -198.17518 0 1810200 -198.1752 -198.1752 -0.5927824 -1.0451957 -1.3503292 0.6171777 -198.1752 0 1810300 -198.1752 -198.1752 -0.048439082 -0.18939699 0.35153119 -0.30745145 -198.1752 0 1810400 -198.1752 -198.1752 0.10535928 0.17279217 -0.22441683 0.3677025 -198.1752 0 1810500 -198.17521 -198.17521 0.020248881 0.091340781 0.12236454 -0.15295868 -198.17521 0 1810600 -198.17521 -198.17521 -0.0070596809 -0.021626833 -0.013336889 0.013784679 -198.17521 0 1810700 -198.17521 -198.17521 -0.0012517281 -0.0018481972 -0.0029864409 0.0010794539 -198.17521 0 1810789 -198.17521 -198.17521 -0.0001224757 0.00042494298 -7.9418514e-05 -0.00071295155 -198.17521 0 Loop time of 17.3932 on 1 procs for 933 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173602565 -198.175205383 -198.175205383 Force two-norm initial, final = 0.444301 2.68072e-06 Force max component initial, final = 0.419485 2.28851e-06 Final line search alpha, max atom move = 1 2.28851e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 81.13 Neigh | 1.7933 | 1.7933 | 1.7933 | 0.0 | 10.31 Comm | 0.38648 | 0.38648 | 0.38648 | 0.0 | 2.22 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.13 Other | | 1.079 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23242 ave 23242 max 23242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23242 Ave neighs/atom = 200.362 Neighbor list builds = 405 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810789 -198.21629 -198.21629 -21.3004 -18.502381 46.853123 -92.251942 -198.21629 0 1810800 -198.21695 -198.21695 6.4122686 2.6067917 6.4792891 10.150725 -198.21695 0 1810900 -198.21713 -198.21713 3.215069 6.2816113 1.1216291 2.2419668 -198.21713 0 1811000 -198.21714 -198.21714 -0.0060217104 0.032422588 0.26325077 -0.31373849 -198.21714 0 1811100 -198.21714 -198.21714 0.00084277396 -0.011348921 0.0072793262 0.006597917 -198.21714 0 1811200 -198.21714 -198.21714 5.4447964e-05 0.00017599928 0.00012930756 -0.00014196295 -198.21714 0 1811300 -198.21714 -198.21714 1.7190904e-06 1.6446812e-06 1.8227805e-06 1.6898094e-06 -198.21714 0 1811400 -198.21714 -198.21714 -3.3720042e-09 -5.0869412e-09 -1.0943347e-09 -3.9347367e-09 -198.21714 0 1811420 -198.21714 -198.21714 6.4223497e-09 2.445805e-09 4.0216432e-09 1.2799601e-08 -198.21714 0 Loop time of 10.9401 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216289916 -198.217139401 -198.217139401 Force two-norm initial, final = 0.343031 4.55582e-11 Force max component initial, final = 0.296007 4.10756e-11 Final line search alpha, max atom move = 1 4.10756e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6233 | 9.6233 | 9.6233 | 0.0 | 87.96 Neigh | 0.55514 | 0.55514 | 0.55514 | 0.0 | 5.07 Comm | 0.21012 | 0.21012 | 0.21012 | 0.0 | 1.92 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.01 Other | | 0.55 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23299 ave 23299 max 23299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23299 Ave neighs/atom = 200.853 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811420 -198.24197 -198.24197 -11.098206 -35.059944 56.220625 -54.4553 -198.24197 0 1811500 -198.24228 -198.24228 -0.19800298 0.25100088 -1.1418829 0.29687311 -198.24228 0 1811600 -198.24229 -198.24229 0.23535474 0.68574804 0.21697601 -0.19665981 -198.24229 0 1811700 -198.2423 -198.2423 -0.21260306 -0.12275748 0.031823183 -0.54687487 -198.2423 0 1811800 -198.2423 -198.2423 -0.088846408 0.28169043 -0.62162583 0.073396175 -198.2423 0 1811900 -198.2423 -198.2423 0.16597965 0.13629524 0.13834767 0.22329604 -198.2423 0 1812000 -198.2423 -198.2423 -0.024343684 -0.017716557 0.071182477 -0.12649697 -198.2423 0 1812100 -198.2423 -198.2423 -0.033209347 -0.00043935082 -0.060092871 -0.03909582 -198.2423 0 1812200 -198.2423 -198.2423 0.0017560485 -0.0035587758 0.0031611565 0.0056657647 -198.2423 0 1812300 -198.2423 -198.2423 8.4552198e-06 1.1195198e-05 6.4216819e-06 7.7487792e-06 -198.2423 0 1812400 -198.2423 -198.2423 2.6958955e-09 4.9065816e-08 -2.7006839e-08 -1.397129e-08 -198.2423 0 1812500 -198.2423 -198.2423 2.1272654e-09 2.6340907e-09 3.2510458e-09 4.9665968e-10 -198.2423 0 1812562 -198.2423 -198.2423 4.0032951e-10 9.8781072e-10 -4.5577206e-10 6.6894986e-10 -198.2423 0 Loop time of 19.0374 on 1 procs for 1142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.241967682 -198.242296408 -198.242296408 Force two-norm initial, final = 0.277701 6.73e-12 Force max component initial, final = 0.180369 3.16938e-12 Final line search alpha, max atom move = 1 3.16938e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.403 | 17.403 | 17.403 | 0.0 | 91.41 Neigh | 0.30586 | 0.30586 | 0.30586 | 0.0 | 1.61 Comm | 0.43183 | 0.43183 | 0.43183 | 0.0 | 2.27 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0023162 | 0.0023162 | 0.0023162 | 0.0 | 0.01 Other | | 0.8944 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23314 ave 23314 max 23314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23314 Ave neighs/atom = 200.983 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 : 1812562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812562 -198.25045 -198.25045 -3.717249 -54.550981 60.973231 -17.573997 -198.25045 0 1812600 -198.25053 -198.25053 0.18589016 0.049718107 0.29007697 0.2178754 -198.25053 0 1812700 -198.25054 -198.25054 -0.10294931 -0.10708082 -0.14254239 -0.059224716 -198.25054 0 1812800 -198.25054 -198.25054 -0.12929886 -0.18980033 0.0069417311 -0.20503798 -198.25054 0 1812900 -198.25054 -198.25054 -0.060592015 -0.088542261 -0.028899024 -0.064334758 -198.25054 0 1813000 -198.25054 -198.25054 -0.0019546818 0.0035478353 0.010859877 -0.020271758 -198.25054 0 1813100 -198.25054 -198.25054 -8.6743338e-05 0.00039112692 0.00018192593 -0.00083328286 -198.25054 0 1813200 -198.25054 -198.25054 -3.041091e-05 -1.2435342e-05 -0.0001256595 4.6862114e-05 -198.25054 0 1813300 -198.25054 -198.25054 -1.0333245e-06 9.9258843e-06 -9.363143e-06 -3.6627149e-06 -198.25054 0 1813321 -198.25054 -198.25054 -4.1713702e-08 -2.7729969e-08 -5.040289e-08 -4.7008247e-08 -198.25054 0 Loop time of 12.3809 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.25044976 -198.250538054 -198.250538054 Force two-norm initial, final = 0.268798 5.3091e-09 Force max component initial, final = 0.195603 1.42627e-09 Final line search alpha, max atom move = 1 1.42627e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 92.11 Neigh | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.90 Comm | 0.21358 | 0.21358 | 0.21358 | 0.0 | 1.73 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.14 Other | | 0.6334 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23245 ave 23245 max 23245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23245 Ave neighs/atom = 200.388 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 : 1813321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813321 -198.24354 -198.24354 3.0180872 -69.725891 63.285069 15.495083 -198.24354 0 1813400 -198.24364 -198.24364 -0.14915018 -0.25334854 -0.0325104 -0.1615916 -198.24364 0 1813500 -198.24364 -198.24364 -0.018481515 0.017917116 -0.0053603144 -0.068001348 -198.24364 0 1813600 -198.24364 -198.24364 0.027063608 0.029618059 -0.0041924206 0.055765185 -198.24364 0 1813700 -198.24364 -198.24364 -0.0056401312 -0.040829239 0.056240576 -0.032331731 -198.24364 0 1813800 -198.24364 -198.24364 0.0004970713 0.0003556971 -0.00032365035 0.0014591671 -198.24364 0 1813900 -198.24364 -198.24364 -1.5887733e-07 -3.1335659e-07 2.9193213e-07 -4.5520755e-07 -198.24364 0 1814000 -198.24364 -198.24364 2.1194511e-07 -1.2698677e-07 5.9638711e-08 7.0318337e-07 -198.24364 0 1814100 -198.24364 -198.24364 4.1374685e-09 3.0284552e-09 7.6957428e-09 1.6882075e-09 -198.24364 0 1814120 -198.24364 -198.24364 6.5993656e-10 -4.8591247e-10 4.4066565e-10 2.0250565e-09 -198.24364 0 Loop time of 13.1697 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 = -198.24353948 -198.243635919 -198.243635919 Force two-norm initial, final = 0.306373 9.91034e-12 Force max component initial, final = 0.223677 6.49608e-12 Final line search alpha, max atom move = 1 6.49608e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 91.72 Neigh | 0.090422 | 0.090422 | 0.090422 | 0.0 | 0.69 Comm | 0.29695 | 0.29695 | 0.29695 | 0.0 | 2.25 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.17 Other | | 0.681 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1814120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814120 -198.22487 -198.22487 2.1443247 -91.620105 62.820614 35.232465 -198.22487 0 1814200 -198.2251 -198.2251 -0.076595024 -0.1883257 0.0034772996 -0.04493667 -198.2251 0 1814300 -198.2251 -198.2251 -0.064503035 -0.11103973 -0.24873909 0.16626972 -198.2251 0 1814400 -198.2251 -198.2251 -0.0021321918 0.00062441902 0.00064902448 -0.007670019 -198.2251 0 1814500 -198.2251 -198.2251 -0.00046320444 -0.0014907551 -0.0013427478 0.0014438896 -198.2251 0 1814600 -198.2251 -198.2251 -1.4990593e-07 4.590317e-06 -3.6303995e-06 -1.4096353e-06 -198.2251 0 1814700 -198.2251 -198.2251 -1.1257173e-08 2.8651e-09 -1.4880658e-08 -2.1755962e-08 -198.2251 0 1814782 -198.2251 -198.2251 -7.4562259e-10 -1.0991348e-09 3.3598283e-10 -1.4737159e-09 -198.2251 0 Loop time of 10.9745 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224870154 -198.225099862 -198.225099862 Force two-norm initial, final = 0.374876 9.30337e-12 Force max component initial, final = 0.293918 4.72722e-12 Final line search alpha, max atom move = 1 4.72722e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9595 | 9.9595 | 9.9595 | 0.0 | 90.75 Neigh | 0.1395 | 0.1395 | 0.1395 | 0.0 | 1.27 Comm | 0.28273 | 0.28273 | 0.28273 | 0.0 | 2.58 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.01 Other | | 0.5912 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1814782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814782 -198.24757 -198.24757 -9.7903284 1.5833274 18.89259 -49.846902 -198.24757 0 1814800 -198.24777 -198.24777 -1.2558216 -1.6927409 -0.42197444 -1.6527494 -198.24777 0 1814900 -198.24781 -198.24781 0.28758418 -0.27106094 -0.18094102 1.3147545 -198.24781 0 1815000 -198.24782 -198.24782 0.0043644291 -0.033322897 -0.039523807 0.085939992 -198.24782 0 1815100 -198.24782 -198.24782 0.085449564 0.11458457 0.11500572 0.026758402 -198.24782 0 1815200 -198.24782 -198.24782 -0.0060241001 -0.0020281239 -0.0036465129 -0.012397663 -198.24782 0 1815300 -198.24782 -198.24782 3.4277983e-05 -0.00036739385 0.00037416529 9.6062506e-05 -198.24782 0 1815400 -198.24782 -198.24782 4.2764209e-08 -7.2786262e-08 -1.8640547e-08 2.1971944e-07 -198.24782 0 1815465 -198.24782 -198.24782 -3.7186004e-08 -1.4621152e-07 6.1918812e-08 -2.7265301e-08 -198.24782 0 Loop time of 11.7257 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.247566342 -198.247815712 -198.247815712 Force two-norm initial, final = 0.174465 7.74876e-10 Force max component initial, final = 0.159911 4.69025e-10 Final line search alpha, max atom move = 1 4.69025e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 88.69 Neigh | 0.51972 | 0.51972 | 0.51972 | 0.0 | 4.43 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 1.88 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.19 Other | | 0.5637 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1815465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815465 -198.22462 -198.22462 10.115756 -93.340729 72.537023 51.150973 -198.22462 0 1815500 -198.22495 -198.22495 -3.8164254 -3.2761941 -3.5685736 -4.6045085 -198.22495 0 1815600 -198.22497 -198.22497 1.241884 2.521639 3.0774275 -1.8734144 -198.22497 0 1815700 -198.22498 -198.22498 -1.1113017 -1.3488117 -1.2525461 -0.73254731 -198.22498 0 1815800 -198.22498 -198.22498 0.071913516 0.055849779 0.060251939 0.099638831 -198.22498 0 1815900 -198.22498 -198.22498 -0.0020889288 -0.0091786621 0.0059492588 -0.003037383 -198.22498 0 1816000 -198.22498 -198.22498 -0.00058915871 -0.00044663564 -0.0002584847 -0.0010623558 -198.22498 0 1816100 -198.22498 -198.22498 -9.7839679e-06 -1.0310518e-05 4.5382852e-06 -2.3579671e-05 -198.22498 0 1816200 -198.22498 -198.22498 -2.7167556e-05 -3.9018194e-05 -2.11693e-05 -2.1315175e-05 -198.22498 0 1816222 -198.22498 -198.22498 3.346724e-08 1.6593583e-07 1.6231615e-07 -2.2785026e-07 -198.22498 0 Loop time of 13.3106 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224622552 -198.224984665 -198.224984665 Force two-norm initial, final = 0.414705 5.52695e-09 Force max component initial, final = 0.299423 1.17708e-09 Final line search alpha, max atom move = 1 1.17708e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 87.33 Neigh | 0.73568 | 0.73568 | 0.73568 | 0.0 | 5.53 Comm | 0.34657 | 0.34657 | 0.34657 | 0.0 | 2.60 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.02 Other | | 0.6022 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 Neighbor list builds = 157 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 : 1816222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816222 -198.1974 -198.1974 18.17221 -78.830974 66.221223 67.126382 -198.1974 0 1816300 -198.19785 -198.19785 -2.2177298 -1.1657723 -4.2380251 -1.2493921 -198.19785 0 1816400 -198.19786 -198.19786 0.73988884 -0.45083909 -2.0740048 4.7445104 -198.19786 0 1816500 -198.19787 -198.19787 0.0013674649 -0.066926587 0.15919857 -0.088169585 -198.19787 0 1816600 -198.19787 -198.19787 0.017839042 -0.0010768428 0.16432433 -0.10973036 -198.19787 0 1816700 -198.19787 -198.19787 -0.00015351282 -0.00012401645 -0.00018944553 -0.00014707647 -198.19787 0 1816800 -198.19787 -198.19787 3.1010195e-06 -2.3846544e-05 -2.1908036e-05 5.5057638e-05 -198.19787 0 1816900 -198.19787 -198.19787 2.8830731e-06 4.0614118e-06 -7.615563e-07 5.3493639e-06 -198.19787 0 1817000 -198.19787 -198.19787 -4.0936394e-09 -1.6894134e-09 -1.3844246e-08 3.2527407e-09 -198.19787 0 1817074 -198.19787 -198.19787 -7.0064879e-09 -2.8168996e-09 -1.1095076e-08 -7.1074877e-09 -198.19787 0 Loop time of 14.6009 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19740278 -198.197865729 -198.197865729 Force two-norm initial, final = 0.396586 4.88936e-11 Force max component initial, final = 0.252894 3.55879e-11 Final line search alpha, max atom move = 1 3.55879e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 89.56 Neigh | 0.64976 | 0.64976 | 0.64976 | 0.0 | 4.45 Comm | 0.2748 | 0.2748 | 0.2748 | 0.0 | 1.88 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.01 Other | | 0.5978 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23074 ave 23074 max 23074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23074 Ave neighs/atom = 198.914 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 : 1817074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817074 -198.16936 -198.16936 15.8244 -66.917859 50.808541 63.582519 -198.16936 0 1817100 -198.16973 -198.16973 -0.096549129 -0.35038248 -0.28108823 0.34182332 -198.16973 0 1817200 -198.16977 -198.16977 -0.30092127 -0.36114364 -0.1271836 -0.41443657 -198.16977 0 1817300 -198.16977 -198.16977 0.0013468807 0.003706947 -0.04150354 0.041837235 -198.16977 0 1817400 -198.16977 -198.16977 -0.000547457 0.00079220632 0.0017021867 -0.0041367641 -198.16977 0 1817452 -198.16977 -198.16977 -6.4317156e-06 -4.0193813e-06 -9.6836678e-06 -5.5920976e-06 -198.16977 0 Loop time of 6.40859 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.169358411 -198.169774907 -198.169774907 Force two-norm initial, final = 0.340766 1.10206e-06 Force max component initial, final = 0.2147 3.08249e-07 Final line search alpha, max atom move = 0.5 1.54124e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6889 | 5.6889 | 5.6889 | 0.0 | 88.77 Neigh | 0.19057 | 0.19057 | 0.19057 | 0.0 | 2.97 Comm | 0.16397 | 0.16397 | 0.16397 | 0.0 | 2.56 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.3642 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 1817452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817452 -198.14406 -198.14406 20.694303 -44.07793 41.836665 64.324173 -198.14406 0 1817500 -198.1444 -198.1444 1.2934972 1.7685194 2.2898774 -0.17790509 -198.1444 0 1817600 -198.14442 -198.14442 -0.94151889 -1.1870035 -1.8188683 0.18131507 -198.14442 0 1817700 -198.14442 -198.14442 -0.068922631 -1.9634519e-05 -0.030630608 -0.17611765 -198.14442 0 1817800 -198.14442 -198.14442 0.07534715 0.045275662 0.074084606 0.10668118 -198.14442 0 1817900 -198.14442 -198.14442 0.0028378341 0.00029951704 0.0027142456 0.0054997395 -198.14442 0 1818000 -198.14442 -198.14442 2.482965e-05 2.7277879e-05 1.2733341e-05 3.4477731e-05 -198.14442 0 1818100 -198.14442 -198.14442 1.0763265e-06 1.872739e-06 6.1749308e-07 7.387473e-07 -198.14442 0 1818200 -198.14442 -198.14442 -3.557648e-09 -1.570833e-09 -3.2429911e-08 2.33278e-08 -198.14442 0 1818300 -198.14442 -198.14442 3.2046403e-09 7.6849107e-09 -2.1398075e-09 4.0688177e-09 -198.14442 0 Loop time of 14.1941 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.144059425 -198.144423644 -198.144423644 Force two-norm initial, final = 0.286719 2.88663e-11 Force max component initial, final = 0.206398 2.46666e-11 Final line search alpha, max atom move = 1 2.46666e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.001 | 13.001 | 13.001 | 0.0 | 91.60 Neigh | 0.28455 | 0.28455 | 0.28455 | 0.0 | 2.00 Comm | 0.21686 | 0.21686 | 0.21686 | 0.0 | 1.53 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 0.01 Other | | 0.6892 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818300 -198.12446 -198.12446 11.986578 -44.248886 29.160262 51.048357 -198.12446 0 1818400 -198.12469 -198.12469 2.1356295 2.2155288 -0.14239474 4.3337544 -198.12469 0 1818500 -198.12469 -198.12469 0.03969689 0.077108967 0.12763223 -0.085650525 -198.12469 0 1818600 -198.12469 -198.12469 -0.034581204 0.050597468 -0.078508283 -0.075832796 -198.12469 0 1818700 -198.12469 -198.12469 0.028833064 0.0027924665 0.034532056 0.04917467 -198.12469 0 1818800 -198.12469 -198.12469 0.002217558 -0.011752377 0.025610625 -0.0072055734 -198.12469 0 1818900 -198.12469 -198.12469 0.0058976064 0.01629691 0.011763323 -0.010367413 -198.12469 0 1819000 -198.12469 -198.12469 0.0002542334 -0.0056519717 0.012537719 -0.006123047 -198.12469 0 1819069 -198.12469 -198.12469 -1.7331862e-05 3.0473383e-05 -4.0351639e-05 -4.211733e-05 -198.12469 0 Loop time of 12.7614 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 = -198.124463704 -198.124691977 -198.124691977 Force two-norm initial, final = 0.238127 5.35368e-07 Force max component initial, final = 0.163821 1.35151e-07 Final line search alpha, max atom move = 1 1.35151e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 91.15 Neigh | 0.18353 | 0.18353 | 0.18353 | 0.0 | 1.44 Comm | 0.37413 | 0.37413 | 0.37413 | 0.0 | 2.93 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.17 Other | | 0.5498 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819069 -198.11292 -198.11292 13.966741 -13.553745 18.829782 36.624185 -198.11292 0 1819100 -198.11302 -198.11302 3.7707792 3.698815 2.2669591 5.3465636 -198.11302 0 1819200 -198.11303 -198.11303 -0.66212455 -1.3795914 -1.206794 0.60001169 -198.11303 0 1819300 -198.11303 -198.11303 -0.89499803 -1.3056524 -1.2432268 -0.13611485 -198.11303 0 1819400 -198.11303 -198.11303 -0.47126825 -0.66380377 -0.64416283 -0.10583816 -198.11303 0 1819500 -198.11304 -198.11304 0.021887233 0.04049612 -0.031747025 0.056912604 -198.11304 0 1819600 -198.11304 -198.11304 0.0064367757 -0.0078789677 0.036699528 -0.0095102337 -198.11304 0 1819700 -198.11304 -198.11304 0.047276654 -0.033188047 0.05792489 0.11709312 -198.11304 0 1819800 -198.11304 -198.11304 -0.0059649374 -0.017940116 -0.017680867 0.017726171 -198.11304 0 1819900 -198.11304 -198.11304 -0.0056945729 -0.012153319 -0.0123696 0.0074391994 -198.11304 0 1820000 -198.11304 -198.11304 -0.011937581 0.0065266994 -0.018297639 -0.024041802 -198.11304 0 1820100 -198.11304 -198.11304 -0.00082821629 0.0013545958 -0.0056247023 0.0017854577 -198.11304 0 1820200 -198.11304 -198.11304 0.0001437806 0.00038166224 3.9988375e-05 9.6911909e-06 -198.11304 0 1820261 -198.11304 -198.11304 8.960113e-08 -2.2780016e-05 2.727753e-05 -4.2287102e-06 -198.11304 0 Loop time of 19.7592 on 1 procs for 1192 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112924431 -198.113035622 -198.113035622 Force two-norm initial, final = 0.140777 1.91442e-07 Force max component initial, final = 0.117541 8.75472e-08 Final line search alpha, max atom move = 1 8.75472e-08 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.008 | 18.008 | 18.008 | 0.0 | 91.14 Neigh | 0.32421 | 0.32421 | 0.32421 | 0.0 | 1.64 Comm | 0.43367 | 0.43367 | 0.43367 | 0.0 | 2.19 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.018689 | 0.018689 | 0.018689 | 0.0 | 0.09 Other | | 0.9744 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 1820261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820261 -198.10896 -198.10896 -4.4193255 -22.891301 3.9063057 5.7270185 -198.10896 0 1820300 -198.10897 -198.10897 -0.2352047 -0.31258847 -0.099569553 -0.29345607 -198.10897 0 1820400 -198.10897 -198.10897 -0.085122341 -0.12200815 -0.0042559991 -0.12910288 -198.10897 0 1820500 -198.10897 -198.10897 -0.0020028674 -0.001513096 -0.0051849396 0.00068943352 -198.10897 0 1820600 -198.10897 -198.10897 -0.00056409349 0.0018807592 -0.0021224918 -0.0014505479 -198.10897 0 1820700 -198.10897 -198.10897 -5.3526175e-09 -1.1195989e-07 5.4950419e-07 -4.5360215e-07 -198.10897 0 1820703 -198.10897 -198.10897 3.9196242e-07 4.0476973e-07 3.8535466e-07 3.8576289e-07 -198.10897 0 Loop time of 7.28758 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108961431 -198.108970435 -198.108970435 Force two-norm initial, final = 0.0770512 2.29883e-09 Force max component initial, final = 0.0734733 1.29925e-09 Final line search alpha, max atom move = 1 1.29925e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7745 | 6.7745 | 6.7745 | 0.0 | 92.96 Neigh | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.25 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 1.70 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.01 Other | | 0.3701 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 1820703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820703 -198.11294 -198.11294 1.1476415 2.7288566 -7.346492 8.06056 -198.11294 0 1820800 -198.11295 -198.11295 -0.2220279 -0.090207212 -0.22681866 -0.34905782 -198.11295 0 1820900 -198.11295 -198.11295 -0.031776106 -0.015948788 0.14649141 -0.22587094 -198.11295 0 1821000 -198.11295 -198.11295 0.18263688 0.12941339 0.33504777 0.083449475 -198.11295 0 1821100 -198.11295 -198.11295 -0.13231342 -0.10731074 -0.13680727 -0.15282224 -198.11295 0 1821200 -198.11295 -198.11295 0.00082778901 0.0024602734 -0.0012393548 0.0012624484 -198.11295 0 1821300 -198.11295 -198.11295 2.2105206e-05 -0.00014103698 0.0001481767 5.9175896e-05 -198.11295 0 1821384 -198.11295 -198.11295 1.6742142e-05 -9.3797816e-05 5.3774228e-05 9.0250013e-05 -198.11295 0 Loop time of 11.1673 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.11294138 -198.112949971 -198.112949971 Force two-norm initial, final = 0.0366353 4.56755e-07 Force max component initial, final = 0.025871 3.0105e-07 Final line search alpha, max atom move = 1 3.0105e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 92.58 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 0.18 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.32 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.01 Other | | 0.6594 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1821384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821384 -198.12443 -198.12443 -5.056838 14.854432 -19.780953 -10.243993 -198.12443 0 1821400 -198.12448 -198.12448 -2.2389606 -4.2798762 -3.5097426 1.0727369 -198.12448 0 1821500 -198.12449 -198.12449 0.64181111 0.0071687799 0.29551176 1.6227528 -198.12449 0 1821600 -198.12449 -198.12449 0.79059249 0.48771702 0.44928275 1.4347777 -198.12449 0 1821700 -198.12449 -198.12449 0.71450672 0.42844196 0.54675284 1.1683254 -198.12449 0 1821800 -198.1245 -198.1245 -0.15885356 -0.14874695 -0.17496227 -0.15285146 -198.1245 0 1821900 -198.1245 -198.1245 -0.10002097 -0.07873168 -0.075003491 -0.14632773 -198.1245 0 1822000 -198.1245 -198.1245 1.0191914 1.3831518 1.2793185 0.39510394 -198.1245 0 1822100 -198.1245 -198.1245 -0.024841236 -0.034121568 -0.049252229 0.0088500877 -198.1245 0 1822200 -198.1245 -198.1245 -0.032694869 -0.026921943 -0.024469677 -0.046692989 -198.1245 0 1822300 -198.1245 -198.1245 -0.015279391 0.00041914741 -0.00020839576 -0.046048924 -198.1245 0 1822400 -198.1245 -198.1245 -0.010683068 -0.021208671 -0.0093264691 -0.0015140639 -198.1245 0 1822500 -198.1245 -198.1245 -0.015230791 -0.011733342 -0.0082491994 -0.025709833 -198.1245 0 1822600 -198.1245 -198.1245 -0.0102258 -0.010226403 -0.0067811941 -0.013669803 -198.1245 0 1822700 -198.1245 -198.1245 -0.0054990308 -0.0052667805 -0.00088422442 -0.010346087 -198.1245 0 1822800 -198.1245 -198.1245 0.0038857272 -0.0044376133 -0.0081445337 0.024239329 -198.1245 0 1822900 -198.1245 -198.1245 -0.018974278 -0.01546257 -0.017351432 -0.024108832 -198.1245 0 1823000 -198.1245 -198.1245 0.0024655381 0.0041824156 0.0047222917 -0.001508093 -198.1245 0 1823077 -198.1245 -198.1245 0.0033223932 0.0045393322 0.0038884358 0.0015394118 -198.1245 0 Loop time of 27.8963 on 1 procs for 1693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124431326 -198.124495785 -198.124495785 Force two-norm initial, final = 0.0878367 2.5055e-05 Force max component initial, final = 0.0634889 1.45681e-05 Final line search alpha, max atom move = 1 1.45681e-05 Iterations, force evaluations = 1693 3386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.248 | 25.248 | 25.248 | 0.0 | 90.51 Neigh | 0.2805 | 0.2805 | 0.2805 | 0.0 | 1.01 Comm | 0.66197 | 0.66197 | 0.66197 | 0.0 | 2.37 Output | 0.041405 | 0.041405 | 0.041405 | 0.0 | 0.15 Modify | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.09 Other | | 1.64 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 Neighbor list builds = 58 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 : 1823077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823077 -198.14406 -198.14406 -6.0658625 51.451657 -28.797928 -40.851317 -198.14406 0 1823100 -198.14422 -198.14422 0.20804193 -0.16651541 0.58539998 0.20524121 -198.14422 0 1823200 -198.14424 -198.14424 0.19343553 0.75809368 0.20338971 -0.38117679 -198.14424 0 1823300 -198.14424 -198.14424 0.0063590729 -0.018218275 0.037518322 -0.00022282785 -198.14424 0 1823400 -198.14424 -198.14424 0.014049646 0.012305794 0.02395472 0.0058884222 -198.14424 0 1823500 -198.14424 -198.14424 -2.2995794e-05 -0.0015372248 0.0022165141 -0.00074827673 -198.14424 0 1823600 -198.14424 -198.14424 -3.1577919e-07 -4.9683883e-07 -4.2619182e-07 -2.4306937e-08 -198.14424 0 1823700 -198.14424 -198.14424 -1.596034e-07 -9.6856509e-08 -9.2137655e-08 -2.8981603e-07 -198.14424 0 1823800 -198.14424 -198.14424 5.7041734e-10 -5.8427332e-09 -9.2839248e-10 8.4823776e-09 -198.14424 0 1823900 -198.14424 -198.14424 -2.8923412e-09 -5.3885494e-09 -5.339636e-11 -3.2350777e-09 -198.14424 0 1823908 -198.14424 -198.14424 -8.8903483e-09 -8.1034007e-09 -4.9055627e-09 -1.3662082e-08 -198.14424 0 Loop time of 13.644 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.144057853 -198.144237109 -198.144237109 Force two-norm initial, final = 0.23188 5.77084e-11 Force max component initial, final = 0.165134 4.38518e-11 Final line search alpha, max atom move = 1 4.38518e-11 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.498 | 12.498 | 12.498 | 0.0 | 91.60 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 1.49 Comm | 0.31181 | 0.31181 | 0.31181 | 0.0 | 2.29 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 0.01 Other | | 0.6291 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1823908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823908 -198.16911 -198.16911 -5.3993444 56.411134 -39.443832 -33.165335 -198.16911 0 1824000 -198.16936 -198.16936 -2.8977952 -1.8862539 -3.7306488 -3.0764828 -198.16936 0 1824100 -198.16936 -198.16936 -0.64748438 -1.2524517 -0.7247532 0.034751791 -198.16936 0 1824200 -198.16937 -198.16937 -0.47292899 -0.064195524 -0.42916097 -0.92543049 -198.16937 0 1824300 -198.16937 -198.16937 0.068852753 0.090915931 0.041705056 0.07393727 -198.16937 0 1824400 -198.16937 -198.16937 -0.010551947 0.094571041 -0.048102506 -0.078124375 -198.16937 0 1824500 -198.16937 -198.16937 -0.001223922 -0.0042572717 0.0043303241 -0.0037448185 -198.16937 0 1824600 -198.16937 -198.16937 -0.0050029945 0.0070014924 -0.018242717 -0.0037677594 -198.16937 0 1824621 -198.16937 -198.16937 -3.0707413e-06 -0.00066005352 0.0001793015 0.0004715398 -198.16937 0 Loop time of 11.9749 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 = -198.169106448 -198.169370881 -198.169370881 Force two-norm initial, final = 0.247764 6.64163e-06 Force max component initial, final = 0.181044 2.11773e-06 Final line search alpha, max atom move = 1 2.11773e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.732 | 10.732 | 10.732 | 0.0 | 89.62 Neigh | 0.39825 | 0.39825 | 0.39825 | 0.0 | 3.33 Comm | 0.1737 | 0.1737 | 0.1737 | 0.0 | 1.45 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.6692 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23497 ave 23497 max 23497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23497 Ave neighs/atom = 202.56 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 : 1824621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824621 -198.19769 -198.19769 -19.169273 60.612871 -49.118054 -69.002635 -198.19769 0 1824700 -198.1981 -198.1981 -2.243382 -6.6760808 0.43935564 -0.49342074 -198.1981 0 1824800 -198.19813 -198.19813 0.75214836 1.4957145 0.83366992 -0.07293934 -198.19813 0 1824900 -198.19813 -198.19813 0.024688119 -0.086963281 0.051483235 0.1095444 -198.19813 0 1825000 -198.19813 -198.19813 0.018962974 0.0099060541 0.0048200459 0.042162822 -198.19813 0 1825100 -198.19813 -198.19813 0.019145045 0.01391155 0.019336666 0.024186918 -198.19813 0 1825200 -198.19813 -198.19813 0.0047229932 0.008087953 -2.2981528e-05 0.0061040082 -198.19813 0 1825300 -198.19813 -198.19813 5.8181691e-07 -1.7984572e-05 9.7854666e-07 1.8751476e-05 -198.19813 0 1825351 -198.19813 -198.19813 -5.4608799e-05 -5.0875775e-05 -5.2280519e-05 -6.0670104e-05 -198.19813 0 Loop time of 12.5197 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197694717 -198.198130824 -198.198130824 Force two-norm initial, final = 0.336778 3.0516e-07 Force max component initial, final = 0.221438 1.94713e-07 Final line search alpha, max atom move = 1 1.94713e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 87.00 Neigh | 0.50341 | 0.50341 | 0.50341 | 0.0 | 4.02 Comm | 0.38599 | 0.38599 | 0.38599 | 0.0 | 3.08 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.01 Other | | 0.7366 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1825351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825351 -198.22592 -198.22592 -12.636718 78.665067 -56.246916 -60.328303 -198.22592 0 1825400 -198.22631 -198.22631 -6.5497834 -7.584887 -1.0221951 -11.042268 -198.22631 0 1825500 -198.22633 -198.22633 -0.78345832 -0.6081726 -0.97785859 -0.76434378 -198.22633 0 1825600 -198.22633 -198.22633 -0.21617336 -0.18770358 0.017275976 -0.47809246 -198.22633 0 1825700 -198.22633 -198.22633 -0.18927086 -0.0389203 -0.20840304 -0.32048924 -198.22633 0 1825800 -198.22633 -198.22633 -0.0028326597 -0.017065264 0.016905675 -0.0083383906 -198.22633 0 1825900 -198.22633 -198.22633 0.00026395892 0.00018094862 0.00048028858 0.00013063956 -198.22633 0 1825915 -198.22633 -198.22633 2.2245527e-05 3.0332762e-05 7.1608774e-05 -3.5204956e-05 -198.22633 0 Loop time of 9.59321 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225915978 -198.226328036 -198.226328036 Force two-norm initial, final = 0.36797 4.55205e-07 Force max component initial, final = 0.252415 2.29812e-07 Final line search alpha, max atom move = 1 2.29812e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.533 | 8.533 | 8.533 | 0.0 | 88.95 Neigh | 0.31964 | 0.31964 | 0.31964 | 0.0 | 3.33 Comm | 0.20305 | 0.20305 | 0.20305 | 0.0 | 2.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.017469 | 0.017469 | 0.017469 | 0.0 | 0.18 Other | | 0.5199 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1825915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825915 -198.24988 -198.24988 -10.49445 82.482594 -62.48138 -51.484564 -198.24988 0 1826000 -198.25021 -198.25021 -0.3443858 -0.23723972 0.76398733 -1.559905 -198.25021 0 1826100 -198.25022 -198.25022 -0.49522872 -1.3165257 0.087103929 -0.25626441 -198.25022 0 1826200 -198.25022 -198.25022 0.0099444984 -0.0057148619 -0.021871741 0.057420098 -198.25022 0 1826300 -198.25022 -198.25022 0.00065484977 0.0032872754 -0.00079978216 -0.0005229439 -198.25022 0 1826400 -198.25022 -198.25022 0.0026123361 0.0027156144 0.0018952184 0.0032261755 -198.25022 0 1826500 -198.25022 -198.25022 -1.3138417e-06 -8.1784754e-06 1.581853e-07 4.0787649e-06 -198.25022 0 1826600 -198.25022 -198.25022 3.2449485e-07 -5.341372e-07 4.4581021e-06 -2.9504804e-06 -198.25022 0 1826607 -198.25022 -198.25022 -2.6719506e-08 -2.2272444e-06 3.4412888e-07 1.802957e-06 -198.25022 0 Loop time of 11.7956 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249883459 -198.250220365 -198.250220365 Force two-norm initial, final = 0.372477 9.31683e-09 Force max component initial, final = 0.264644 7.14293e-09 Final line search alpha, max atom move = 1 7.14293e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 88.95 Neigh | 0.48516 | 0.48516 | 0.48516 | 0.0 | 4.11 Comm | 0.2166 | 0.2166 | 0.2166 | 0.0 | 1.84 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.18 Other | | 0.5797 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826607 -198.26571 -198.26571 -6.739718 80.541716 -66.55648 -34.20439 -198.26571 0 1826700 -198.26591 -198.26591 0.25022429 0.24777698 0.34751219 0.15538369 -198.26591 0 1826800 -198.26592 -198.26592 0.043206438 0.026344279 0.05207683 0.051198204 -198.26592 0 1826900 -198.26592 -198.26592 -0.01985284 0.054459667 0.0066123497 -0.12063054 -198.26592 0 1827000 -198.26592 -198.26592 0.0055454638 0.0041976987 0.0067985347 0.0056401579 -198.26592 0 1827100 -198.26592 -198.26592 0.002096614 0.002443834 0.0024859454 0.0013600626 -198.26592 0 1827200 -198.26592 -198.26592 8.3034316e-05 0.00014153951 8.9928335e-07 0.00010666415 -198.26592 0 1827300 -198.26592 -198.26592 1.7415512e-06 2.4446711e-06 3.9168402e-06 -1.1368577e-06 -198.26592 0 1827302 -198.26592 -198.26592 6.7512219e-07 3.0319202e-07 -2.242054e-07 1.94638e-06 -198.26592 0 Loop time of 11.5067 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265714742 -198.265915765 -198.265915765 Force two-norm initial, final = 0.353519 8.19251e-09 Force max component initial, final = 0.2584 6.24491e-09 Final line search alpha, max atom move = 1 6.24491e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.475 | 10.475 | 10.475 | 0.0 | 91.03 Neigh | 0.25545 | 0.25545 | 0.25545 | 0.0 | 2.22 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 1.27 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.6282 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 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 : 1827302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827302 -198.26956 -198.26956 -1.4106438 72.48313 -68.11165 -8.6034109 -198.26956 0 1827400 -198.26965 -198.26965 0.062063916 0.16585511 -0.063547871 0.083884507 -198.26965 0 1827500 -198.26965 -198.26965 0.083815083 0.19739253 0.14418616 -0.090133438 -198.26965 0 1827600 -198.26965 -198.26965 -0.0057090187 0.0070662326 -0.059865619 0.03567233 -198.26965 0 1827700 -198.26965 -198.26965 -0.011636835 0.11642242 0.11021079 -0.26154371 -198.26965 0 1827800 -198.26965 -198.26965 0.017978417 0.012672195 0.0082551017 0.033007953 -198.26965 0 1827880 -198.26965 -198.26965 0.00079674832 0.0024612344 8.7013856e-05 -0.00015800327 -198.26965 0 Loop time of 9.44785 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 = -198.269557593 -198.269646129 -198.269646129 Force two-norm initial, final = 0.320394 9.20429e-06 Force max component initial, final = 0.232536 7.89326e-06 Final line search alpha, max atom move = 1 7.89326e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6612 | 8.6612 | 8.6612 | 0.0 | 91.67 Neigh | 0.065048 | 0.065048 | 0.065048 | 0.0 | 0.69 Comm | 0.17543 | 0.17543 | 0.17543 | 0.0 | 1.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.5448 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 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 : 1827880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827880 -198.25824 -198.25824 5.2337234 58.559923 -66.962657 24.103904 -198.25824 0 1827900 -198.25835 -198.25835 -0.60811481 0.017079882 -3.1734969 1.3320726 -198.25835 0 1828000 -198.25836 -198.25836 1.3562666 1.2145231 0.31238015 2.5418965 -198.25836 0 1828100 -198.25837 -198.25837 -0.081709022 -0.27850391 0.50452095 -0.47114411 -198.25837 0 1828200 -198.25837 -198.25837 -0.14493276 -0.040329933 -0.20220929 -0.19225906 -198.25837 0 1828300 -198.25837 -198.25837 -0.036287603 -0.039043103 0.013134883 -0.082954587 -198.25837 0 1828400 -198.25837 -198.25837 -0.0072357024 0.009561701 0.0022004292 -0.033469237 -198.25837 0 1828500 -198.25837 -198.25837 0.0025916478 0.0041985697 0.00076356227 0.0028128115 -198.25837 0 1828600 -198.25837 -198.25837 1.342195e-05 0.00015311991 0.00018353715 -0.00029639121 -198.25837 0 1828700 -198.25837 -198.25837 4.6590375e-10 4.3388729e-08 8.7362317e-08 -1.2935333e-07 -198.25837 0 1828783 -198.25837 -198.25837 2.6032953e-09 1.3758292e-09 4.0850606e-09 2.3489962e-09 -198.25837 0 Loop time of 14.8906 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.258244081 -198.258366176 -198.258366176 Force two-norm initial, final = 0.296201 1.71538e-11 Force max component initial, final = 0.214823 1.31097e-11 Final line search alpha, max atom move = 1 1.31097e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.606 | 13.606 | 13.606 | 0.0 | 91.37 Neigh | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.69 Comm | 0.23764 | 0.23764 | 0.23764 | 0.0 | 1.60 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.26 Other | | 0.9047 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23318 ave 23318 max 23318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23318 Ave neighs/atom = 201.017 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 : 1828783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828783 -198.22996 -198.22996 12.690036 39.802521 -63.207606 61.475194 -198.22996 0 1828800 -198.2303 -198.2303 -3.8521227 -1.3713463 -3.2948007 -6.8902212 -198.2303 0 1828900 -198.23036 -198.23036 0.65267574 -2.0417664 -0.0097375712 4.0095312 -198.23036 0 1829000 -198.23036 -198.23036 -0.41494223 -0.66955045 -0.34954217 -0.22573407 -198.23036 0 1829100 -198.23036 -198.23036 0.072000763 0.20029752 0.17313429 -0.15742953 -198.23036 0 1829200 -198.23036 -198.23036 -0.049437934 -0.039480982 -0.057312474 -0.051520345 -198.23036 0 1829300 -198.23036 -198.23036 1.3970161e-06 -0.00023207204 0.00039635504 -0.00016009196 -198.23036 0 1829400 -198.23036 -198.23036 5.4144882e-07 4.8894403e-07 5.5413912e-07 5.812633e-07 -198.23036 0 1829500 -198.23036 -198.23036 -6.7011686e-09 1.1689973e-08 9.8104017e-09 -4.1603881e-08 -198.23036 0 1829582 -198.23036 -198.23036 1.9325188e-09 -8.6273368e-11 4.5706397e-10 5.4267659e-09 -198.23036 0 Loop time of 13.2808 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 = -198.229956017 -198.230363753 -198.230363753 Force two-norm initial, final = 0.313255 1.89962e-11 Force max component initial, final = 0.202783 1.74084e-11 Final line search alpha, max atom move = 1 1.74084e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 89.67 Neigh | 0.34426 | 0.34426 | 0.34426 | 0.0 | 2.59 Comm | 0.28342 | 0.28342 | 0.28342 | 0.0 | 2.13 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.13 Other | | 0.7257 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23333 ave 23333 max 23333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23333 Ave neighs/atom = 201.147 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 : 1829582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829582 -198.1847 -198.1847 20.273274 18.034693 -57.272533 100.05766 -198.1847 0 1829600 -198.18549 -198.18549 -1.9984267 -22.267678 16.13616 0.13623847 -198.18549 0 1829700 -198.18565 -198.18565 -0.23133642 0.47742492 -1.5124492 0.34101504 -198.18565 0 1829800 -198.18566 -198.18566 -0.045114501 -0.0291828 -0.1957284 0.089567698 -198.18566 0 1829900 -198.18566 -198.18566 0.042108151 0.24634452 -0.057522124 -0.062497938 -198.18566 0 1830000 -198.18566 -198.18566 -0.083975456 -0.013193032 -0.074738774 -0.16399456 -198.18566 0 1830100 -198.18566 -198.18566 -0.054397801 -0.024783464 -0.019412339 -0.1189976 -198.18566 0 1830200 -198.18566 -198.18566 -0.036162674 -0.010478411 -0.0028235593 -0.095186051 -198.18566 0 1830300 -198.18566 -198.18566 -0.0030686861 0.0052463036 -0.043186453 0.028734091 -198.18566 0 1830400 -198.18566 -198.18566 0.00065863906 0.00013649631 5.5548121e-05 0.0017838727 -198.18566 0 1830500 -198.18566 -198.18566 6.3499617e-06 2.1595157e-05 2.3433108e-05 -2.5978379e-05 -198.18566 0 1830600 -198.18566 -198.18566 3.3781688e-09 -6.9464791e-08 5.0593882e-08 2.9005416e-08 -198.18566 0 1830700 -198.18566 -198.18566 -5.8700509e-09 -6.915342e-09 -1.0139751e-08 -5.5505942e-10 -198.18566 0 1830764 -198.18566 -198.18566 1.6608606e-09 5.1763771e-09 6.8442909e-10 -8.7822451e-10 -198.18566 0 Loop time of 19.9486 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184697873 -198.18566445 -198.18566445 Force two-norm initial, final = 0.38059 1.71667e-11 Force max component initial, final = 0.321031 1.66095e-11 Final line search alpha, max atom move = 1 1.66095e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.005 | 18.005 | 18.005 | 0.0 | 90.26 Neigh | 0.58645 | 0.58645 | 0.58645 | 0.0 | 2.94 Comm | 0.39677 | 0.39677 | 0.39677 | 0.0 | 1.99 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0024433 | 0.0024433 | 0.0024433 | 0.0 | 0.01 Other | | 0.9579 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23292 ave 23292 max 23292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23292 Ave neighs/atom = 200.793 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830764 -198.12489 -198.12489 20.76842 -2.6990211 -50.294021 115.2983 -198.12489 0 1830800 -198.1264 -198.1264 -10.311462 13.28314 -30.281823 -13.935703 -198.1264 0 1830900 -198.12663 -198.12663 0.94417614 1.4156962 0.075496946 1.3413353 -198.12663 0 1831000 -198.12663 -198.12663 0.32985917 0.30706716 1.9064445 -1.2239342 -198.12663 0 1831100 -198.12663 -198.12663 0.26620141 0.29302187 0.81455562 -0.30897327 -198.12663 0 1831200 -198.12664 -198.12664 0.19967651 0.17837757 0.3345211 0.086130861 -198.12664 0 1831300 -198.12664 -198.12664 -0.062124353 -0.017707569 -0.049280385 -0.11938511 -198.12664 0 1831400 -198.12664 -198.12664 -0.00083001333 -0.0012612966 -0.0012744668 4.5723435e-05 -198.12664 0 1831470 -198.12664 -198.12664 2.3452572e-07 1.4541628e-06 6.2161616e-08 -8.1274729e-07 -198.12664 0 Loop time of 12.2298 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.124886357 -198.126636494 -198.126636494 Force two-norm initial, final = 0.413843 4.49192e-07 Force max component initial, final = 0.369982 8.1053e-08 Final line search alpha, max atom move = 0.5 4.05265e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 86.16 Neigh | 0.63323 | 0.63323 | 0.63323 | 0.0 | 5.18 Comm | 0.48754 | 0.48754 | 0.48754 | 0.0 | 3.99 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.01 Other | | 0.5703 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23472 ave 23472 max 23472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23472 Ave neighs/atom = 202.345 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831470 -198.05419 -198.05419 22.919745 -28.661481 -45.199873 142.62059 -198.05419 0 1831500 -198.05613 -198.05613 7.0138107 14.837674 16.610657 -10.406899 -198.05613 0 1831600 -198.05642 -198.05642 1.0252901 2.0752843 0.21065136 0.78993452 -198.05642 0 1831700 -198.05643 -198.05643 -0.096188531 -0.41456907 0.2693615 -0.14335802 -198.05643 0 1831800 -198.05643 -198.05643 0.48779226 0.44046095 0.26730904 0.75560678 -198.05643 0 1831900 -198.05643 -198.05643 -0.068465237 -0.033335961 -0.039245668 -0.13281408 -198.05643 0 1832000 -198.05643 -198.05643 0.057966108 0.12138972 0.07811654 -0.025607939 -198.05643 0 1832100 -198.05643 -198.05643 -0.17344084 -0.23376612 -0.2001237 -0.086432714 -198.05643 0 1832200 -198.05643 -198.05643 0.082224304 0.11381021 0.027020333 0.10584237 -198.05643 0 1832257 -198.05643 -198.05643 -0.0014658409 -0.0026793799 0.00013465317 -0.001852796 -198.05643 0 Loop time of 13.5244 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.054185086 -198.056434273 -198.056434273 Force two-norm initial, final = 0.500951 1.19301e-05 Force max component initial, final = 0.457768 8.60328e-06 Final line search alpha, max atom move = 1 8.60328e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 87.43 Neigh | 0.65526 | 0.65526 | 0.65526 | 0.0 | 4.85 Comm | 0.18609 | 0.18609 | 0.18609 | 0.0 | 1.38 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.16 Other | | 0.836 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 132 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 : 1832257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832257 -197.97624 -197.97624 41.576133 -28.739964 -30.401448 183.86981 -197.97624 0 1832300 -197.97898 -197.97898 -8.1772943 -10.280281 -7.7413778 -6.5102243 -197.97898 0 1832400 -197.9792 -197.9792 0.6600067 0.2484991 1.4625582 0.26896278 -197.9792 0 1832500 -197.97921 -197.97921 -0.20624826 -0.34648299 -0.31171871 0.039456928 -197.97921 0 1832600 -197.97921 -197.97921 0.10029952 0.040996269 0.0065094471 0.25339286 -197.97921 0 1832700 -197.97921 -197.97921 0.32360827 0.30244796 0.43917523 0.22920163 -197.97921 0 1832800 -197.97921 -197.97921 -0.010153229 0.0015909941 -0.02833036 -0.0037203196 -197.97921 0 1832900 -197.97921 -197.97921 -7.5371474e-05 -2.7929438e-05 5.9680789e-05 -0.00025786577 -197.97921 0 1833000 -197.97921 -197.97921 -1.2946158e-05 -1.2866572e-05 -1.0605797e-05 -1.5366104e-05 -197.97921 0 1833100 -197.97921 -197.97921 -1.8352199e-09 -3.3936771e-09 -9.4127953e-10 -1.1707032e-09 -197.97921 0 1833200 -197.97921 -197.97921 7.6929517e-10 3.4630668e-09 -2.5666369e-10 -8.9851761e-10 -197.97921 0 1833230 -197.97921 -197.97921 1.4795558e-09 2.2162757e-09 2.1876283e-09 3.4763462e-11 -197.97921 0 Loop time of 16.6526 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.976243062 -197.979210349 -197.979210349 Force two-norm initial, final = 0.618188 1.0101e-11 Force max component initial, final = 0.5903 7.11831e-12 Final line search alpha, max atom move = 1 7.11831e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 87.99 Neigh | 0.8153 | 0.8153 | 0.8153 | 0.0 | 4.90 Comm | 0.38881 | 0.38881 | 0.38881 | 0.0 | 2.33 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.13 Other | | 0.7737 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 172 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833230 -197.89591 -197.89591 40.07359 -43.103771 -24.395685 187.72023 -197.89591 0 1833300 -197.89917 -197.89917 2.7533255 12.041428 6.3668124 -10.148264 -197.89917 0 1833400 -197.89933 -197.89933 -4.5671431 -5.5653835 -8.3132024 0.1771565 -197.89933 0 1833500 -197.89938 -197.89938 2.0544958 1.0787058 0.77078071 4.314001 -197.89938 0 1833600 -197.8994 -197.8994 0.45452416 0.071763135 0.25406572 1.0377436 -197.8994 0 1833700 -197.8994 -197.8994 -0.61857641 0.074460515 -0.64188099 -1.2883087 -197.8994 0 1833800 -197.8994 -197.8994 -0.14205622 -0.34305421 0.12714979 -0.21026424 -197.8994 0 1833900 -197.8994 -197.8994 -0.024917441 -0.03523945 0.045453249 -0.084966123 -197.8994 0 1834000 -197.8994 -197.8994 0.007906059 0.0091644426 0.0074072757 0.0071464588 -197.8994 0 1834100 -197.8994 -197.8994 -5.0847064e-05 -4.2855549e-05 1.8863255e-06 -0.00011157197 -197.8994 0 1834200 -197.8994 -197.8994 -1.9971121e-08 -2.479083e-07 -4.5912278e-07 6.4711772e-07 -197.8994 0 1834300 -197.8994 -197.8994 -1.6449375e-08 -1.9265314e-08 -1.0071001e-07 7.0627203e-08 -197.8994 0 1834400 -197.8994 -197.8994 -5.4746421e-10 -5.3967958e-10 -1.2704072e-09 1.6769413e-10 -197.8994 0 1834500 -197.8994 -197.8994 -9.4984816e-10 -3.4528935e-10 -1.9335273e-09 -5.7072782e-10 -197.8994 0 1834542 -197.8994 -197.8994 1.6197617e-10 4.545412e-10 1.4188102e-10 -1.1049372e-10 -197.8994 0 Loop time of 23.7369 on 1 procs for 1312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.895909479 -197.89940072 -197.89940072 Force two-norm initial, final = 0.636769 3.15947e-12 Force max component initial, final = 0.602827 1.46051e-12 Final line search alpha, max atom move = 1 1.46051e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.008 | 20.008 | 20.008 | 0.0 | 84.29 Neigh | 2.1703 | 2.1703 | 2.1703 | 0.0 | 9.14 Comm | 0.66458 | 0.66458 | 0.66458 | 0.0 | 2.80 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0027497 | 0.0027497 | 0.0027497 | 0.0 | 0.01 Other | | 0.8904 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 454 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834542 -197.81764 -197.81764 33.510955 -57.237358 -27.960016 185.73024 -197.81764 0 1834600 -197.82076 -197.82076 3.1218836 7.0412104 -3.7945785 6.1190188 -197.82076 0 1834700 -197.82087 -197.82087 -3.6994546 -3.245411 -2.7873145 -5.0656383 -197.82087 0 1834800 -197.82088 -197.82088 -0.044784323 -0.25387814 -0.17753781 0.29706298 -197.82088 0 1834900 -197.82088 -197.82088 -0.15986142 -0.019462571 -0.027334072 -0.43278761 -197.82088 0 1835000 -197.82088 -197.82088 0.0014497685 0.0029607693 0.0028391655 -0.0014506292 -197.82088 0 1835100 -197.82088 -197.82088 0.0012418172 0.00015718985 0.00032957241 0.0032386892 -197.82088 0 1835151 -197.82088 -197.82088 -0.00014234321 -8.329208e-05 -0.00014089483 -0.00020284273 -197.82088 0 Loop time of 10.9388 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.817637448 -197.820880973 -197.820880973 Force two-norm initial, final = 0.643499 8.40432e-07 Force max component initial, final = 0.596657 6.51489e-07 Final line search alpha, max atom move = 1 6.51489e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3994 | 9.3994 | 9.3994 | 0.0 | 85.93 Neigh | 0.83278 | 0.83278 | 0.83278 | 0.0 | 7.61 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 1.48 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.5437 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 196 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835151 -197.74386 -197.74386 31.624846 -59.291078 -22.927191 177.09281 -197.74386 0 1835200 -197.74656 -197.74656 4.7956258 2.0430539 3.9638724 8.379951 -197.74656 0 1835300 -197.74665 -197.74665 -4.5443831 -5.4297983 -3.8209492 -4.3824019 -197.74665 0 1835400 -197.74665 -197.74665 -0.046568339 0.15801635 0.26294904 -0.56067041 -197.74665 0 1835500 -197.74665 -197.74665 0.35806912 0.49264165 0.51712602 0.06443969 -197.74665 0 1835600 -197.74665 -197.74665 -0.057975177 0.039037288 -0.035729972 -0.17723285 -197.74665 0 1835700 -197.74665 -197.74665 -0.07325836 -0.091337442 -0.10995318 -0.018484456 -197.74665 0 1835800 -197.74665 -197.74665 0.00082477637 -0.022254786 -0.04157589 0.066305004 -197.74665 0 1835900 -197.74665 -197.74665 -0.007914636 -0.0089035176 -0.0085075959 -0.0063327945 -197.74665 0 1836000 -197.74665 -197.74665 -2.7223707e-05 -3.9726107e-07 -4.4052267e-05 -3.7221593e-05 -197.74665 0 1836100 -197.74665 -197.74665 6.9593127e-06 -1.2455353e-05 2.3467295e-05 9.8659963e-06 -197.74665 0 1836200 -197.74665 -197.74665 -7.8691349e-06 -8.1060141e-06 -9.2057937e-06 -6.2955969e-06 -197.74665 0 1836300 -197.74665 -197.74665 3.4526348e-09 -1.9777784e-08 -5.5919403e-09 3.5727629e-08 -197.74665 0 1836325 -197.74665 -197.74665 -4.4083268e-10 -2.5701362e-10 -4.4699473e-10 -6.184897e-10 -197.74665 0 Loop time of 19.8655 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.74386285 -197.746653139 -197.746653139 Force two-norm initial, final = 0.6166 6.15024e-12 Force max component initial, final = 0.569102 1.98719e-12 Final line search alpha, max atom move = 1 1.98719e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 89.85 Neigh | 0.59325 | 0.59325 | 0.59325 | 0.0 | 2.99 Comm | 0.3438 | 0.3438 | 0.3438 | 0.0 | 1.73 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.063522 | 0.063522 | 0.063522 | 0.0 | 0.32 Other | | 1.015 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 133 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 : 1836325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836325 -197.67611 -197.67611 29.190545 -64.444883 -5.9983319 158.01485 -197.67611 0 1836400 -197.67828 -197.67828 -0.050466102 -12.487141 2.3041453 10.031597 -197.67828 0 1836500 -197.67834 -197.67834 -0.72180796 -1.5556243 -0.83715962 0.22736005 -197.67834 0 1836600 -197.67834 -197.67834 -0.14501074 -0.1968342 0.51518781 -0.75338583 -197.67834 0 1836700 -197.67834 -197.67834 -0.12234127 -0.46597508 0.19519585 -0.096244589 -197.67834 0 1836800 -197.67834 -197.67834 0.00049727739 0.0016680383 -0.00022312345 4.6917284e-05 -197.67834 0 1836900 -197.67834 -197.67834 6.3450213e-05 0.00023929316 0.00035873285 -0.00040767537 -197.67834 0 1837000 -197.67834 -197.67834 1.0968141e-06 -5.5892275e-07 -3.9407122e-07 4.2434363e-06 -197.67834 0 1837100 -197.67834 -197.67834 9.0138228e-09 1.1031234e-08 6.7951554e-09 9.2150794e-09 -197.67834 0 1837200 -197.67834 -197.67834 9.5203812e-10 5.5385092e-10 5.6450772e-10 1.7377557e-09 -197.67834 0 1837236 -197.67834 -197.67834 1.5794215e-10 2.0299999e-10 -8.9261146e-11 3.600876e-10 -197.67834 0 Loop time of 15.7437 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.676105916 -197.678341788 -197.678341788 Force two-norm initial, final = 0.55985 2.02848e-12 Force max component initial, final = 0.507934 1.15733e-12 Final line search alpha, max atom move = 1 1.15733e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.703 | 13.703 | 13.703 | 0.0 | 87.04 Neigh | 0.79296 | 0.79296 | 0.79296 | 0.0 | 5.04 Comm | 0.32147 | 0.32147 | 0.32147 | 0.0 | 2.04 Output | 0.016672 | 0.016672 | 0.016672 | 0.0 | 0.11 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 0.9073 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837236 -197.61652 -197.61652 16.560637 -70.016826 -3.8988961 123.59763 -197.61652 0 1837300 -197.61804 -197.61804 -4.3484415 -1.9447769 -7.5414131 -3.5591344 -197.61804 0 1837400 -197.61809 -197.61809 0.081898248 0.28767793 0.33989982 -0.38188301 -197.61809 0 1837500 -197.61809 -197.61809 0.00074760426 0.0092919592 -0.0041352184 -0.0029139281 -197.61809 0 1837565 -197.61809 -197.61809 0.0041206425 0.0042182105 0.0050052525 0.0031384644 -197.61809 0 Loop time of 6.17256 on 1 procs for 329 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 = -197.616519403 -197.618089225 -197.618089225 Force two-norm initial, final = 0.466711 2.6284e-05 Force max component initial, final = 0.397406 1.60946e-05 Final line search alpha, max atom move = 1 1.60946e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1075 | 5.1075 | 5.1075 | 0.0 | 82.75 Neigh | 0.65982 | 0.65982 | 0.65982 | 0.0 | 10.69 Comm | 0.18481 | 0.18481 | 0.18481 | 0.0 | 2.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Other | | 0.2196 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837565 -197.56662 -197.56662 9.0237065 -71.221333 -7.3770512 105.6695 -197.56662 0 1837600 -197.56761 -197.56761 0.5064217 0.57773817 0.879152 0.062374932 -197.56761 0 1837700 -197.56766 -197.56766 -1.7577465 -1.207937 -2.50246 -1.5628424 -197.56766 0 1837800 -197.56766 -197.56766 -0.031612606 0.010959676 -0.052795017 -0.053002478 -197.56766 0 1837900 -197.56766 -197.56766 0.0045795768 0.011862837 -0.0027076603 0.0045835536 -197.56766 0 1837981 -197.56766 -197.56766 3.3849975e-05 -0.00064889818 -0.0013215627 0.0020720108 -197.56766 0 Loop time of 7.22976 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.566619048 -197.567662686 -197.567662686 Force two-norm initial, final = 0.417957 2.27075e-05 Force max component initial, final = 0.339818 6.66228e-06 Final line search alpha, max atom move = 1 6.66228e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1473 | 6.1473 | 6.1473 | 0.0 | 85.03 Neigh | 0.47361 | 0.47361 | 0.47361 | 0.0 | 6.55 Comm | 0.20463 | 0.20463 | 0.20463 | 0.0 | 2.83 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.01 Other | | 0.4032 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 76 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 : 1837981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837981 -197.52843 -197.52843 9.2989799 -47.101915 -13.334772 88.333627 -197.52843 0 1838000 -197.52902 -197.52902 -1.9743105 -5.6904183 4.1177619 -4.3502751 -197.52902 0 1838100 -197.52909 -197.52909 -0.53852711 0.077586897 -0.023621007 -1.6695472 -197.52909 0 1838200 -197.52909 -197.52909 0.009708421 0.038961494 -0.011978707 0.0021424763 -197.52909 0 1838300 -197.52909 -197.52909 0.0024876187 0.00085809792 0.0027283297 0.0038764286 -197.52909 0 1838400 -197.52909 -197.52909 0.00027329055 -0.00048462563 -0.00076057496 0.0020650722 -197.52909 0 1838500 -197.52909 -197.52909 1.3426909e-06 1.0826007e-05 3.2738408e-06 -1.0071775e-05 -197.52909 0 1838600 -197.52909 -197.52909 9.0617683e-09 6.6916356e-08 2.9925785e-08 -6.9656836e-08 -197.52909 0 1838700 -197.52909 -197.52909 -2.2458334e-09 -3.7388811e-09 -4.1061078e-09 1.1074887e-09 -197.52909 0 1838702 -197.52909 -197.52909 -7.7232774e-10 -2.7471448e-09 1.7709647e-09 -1.3408031e-09 -197.52909 0 Loop time of 12.1095 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.528433602 -197.529089015 -197.529089015 Force two-norm initial, final = 0.330516 1.17757e-11 Force max component initial, final = 0.284101 8.83745e-12 Final line search alpha, max atom move = 1 8.83745e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 90.77 Neigh | 0.28909 | 0.28909 | 0.28909 | 0.0 | 2.39 Comm | 0.29556 | 0.29556 | 0.29556 | 0.0 | 2.44 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.5314 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 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 : 1838702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838702 -197.50264 -197.50264 24.376297 -10.271672 8.1672246 75.23334 -197.50264 0 1838800 -197.50304 -197.50304 -0.22587304 -0.032409176 -2.0861356 1.4409257 -197.50304 0 1838900 -197.50305 -197.50305 0.10135307 0.063255876 0.1154549 0.12534842 -197.50305 0 1839000 -197.50305 -197.50305 -0.13244387 -0.19410073 -0.097084661 -0.10614622 -197.50305 0 1839100 -197.50305 -197.50305 0.0016844427 -0.0025167203 -0.0036456265 0.011215675 -197.50305 0 1839200 -197.50305 -197.50305 -0.00081438894 -0.011254885 0.034372631 -0.025560913 -197.50305 0 1839300 -197.50305 -197.50305 -0.010901929 -0.0048687921 -0.013744139 -0.014092855 -197.50305 0 1839400 -197.50305 -197.50305 -0.0022426522 -0.0010960306 -0.0041996199 -0.0014323063 -197.50305 0 1839500 -197.50305 -197.50305 0.00024409849 -0.0016666963 0.00032529638 0.0020736954 -197.50305 0 1839556 -197.50305 -197.50305 0.00016365106 8.8593271e-05 0.00028406188 0.00011829803 -197.50305 0 Loop time of 14.4512 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.502643528 -197.50304594 -197.50304594 Force two-norm initial, final = 0.249757 1.03354e-06 Force max component initial, final = 0.24199 9.13807e-07 Final line search alpha, max atom move = 1 9.13807e-07 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 89.01 Neigh | 0.45167 | 0.45167 | 0.45167 | 0.0 | 3.13 Comm | 0.22735 | 0.22735 | 0.22735 | 0.0 | 1.57 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.15 Other | | 0.8867 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839556 -197.48905 -197.48905 6.7019009 -20.686411 -0.38065534 41.172769 -197.48905 0 1839600 -197.48918 -197.48918 -2.6898248 -0.018074281 -1.7940766 -6.2573235 -197.48918 0 1839700 -197.48919 -197.48919 0.81482871 0.62601116 1.0402657 0.77820924 -197.48919 0 1839800 -197.4892 -197.4892 0.078839762 -0.92658695 0.61472795 0.54837828 -197.4892 0 1839900 -197.4892 -197.4892 -0.060363312 0.12079407 -0.1435284 -0.15835561 -197.4892 0 1840000 -197.4892 -197.4892 -0.0034958648 -0.0013926571 -0.0046203998 -0.0044745376 -197.4892 0 1840100 -197.4892 -197.4892 -0.00019580859 0.00014785382 -0.00026222264 -0.00047305695 -197.4892 0 1840200 -197.4892 -197.4892 -1.5273838e-05 -6.6710262e-05 6.3902487e-05 -4.3013738e-05 -197.4892 0 1840300 -197.4892 -197.4892 -2.8251929e-08 -3.8530315e-08 -2.8591932e-08 -1.7633539e-08 -197.4892 0 1840400 -197.4892 -197.4892 4.9151842e-09 4.9899173e-09 2.7975502e-09 6.9580849e-09 -197.4892 0 1840500 -197.4892 -197.4892 -3.7372229e-10 1.9950581e-10 -1.2584982e-09 -6.2174519e-11 -197.4892 0 1840600 -197.4892 -197.4892 1.780083e-10 -2.4115455e-10 2.5267014e-10 5.2250931e-10 -197.4892 0 1840639 -197.4892 -197.4892 2.2608754e-10 2.2075421e-11 4.7403823e-11 6.0878337e-10 -197.4892 0 Loop time of 18.2137 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.489052117 -197.489199307 -197.489199307 Force two-norm initial, final = 0.149901 2.20473e-12 Force max component initial, final = 0.132457 1.95843e-12 Final line search alpha, max atom move = 1 1.95843e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.382 | 16.382 | 16.382 | 0.0 | 89.95 Neigh | 0.51607 | 0.51607 | 0.51607 | 0.0 | 2.83 Comm | 0.40211 | 0.40211 | 0.40211 | 0.0 | 2.21 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.038924 | 0.038924 | 0.038924 | 0.0 | 0.21 Other | | 0.8738 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 103 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 : 1840639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840639 -197.48851 -197.48851 -2.6810145 -9.9632918 1.2614801 0.6587682 -197.48851 0 1840700 -197.48852 -197.48852 -0.27624201 -0.035101429 -0.35498416 -0.43864044 -197.48852 0 1840800 -197.48852 -197.48852 0.10211797 0.17190029 0.21893349 -0.084479881 -197.48852 0 1840900 -197.48852 -197.48852 0.059997407 0.097972403 -0.23043452 0.31245434 -197.48852 0 1841000 -197.48852 -197.48852 -0.034662318 -0.039480002 -0.01489823 -0.049608723 -197.48852 0 1841100 -197.48852 -197.48852 0.0010282603 0.0032837493 -0.0011598875 0.00096091908 -197.48852 0 1841119 -197.48852 -197.48852 -0.0035353272 -0.0077969547 -0.00028432833 -0.0025246985 -197.48852 0 Loop time of 7.884 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.488511793 -197.488517852 -197.488517852 Force two-norm initial, final = 0.0328089 2.735e-05 Force max component initial, final = 0.0320559 2.50864e-05 Final line search alpha, max atom move = 1 2.50864e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3329 | 7.3329 | 7.3329 | 0.0 | 93.01 Neigh | 0.0031726 | 0.0031726 | 0.0031726 | 0.0 | 0.04 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 2.22 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.01 Other | | 0.372 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 Neighbor list builds = 4 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 : 1841119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841119 -197.50103 -197.50103 2.9969873 27.350282 -5.0314786 -13.327842 -197.50103 0 1841200 -197.50112 -197.50112 0.042592674 -0.79978349 -0.31887699 1.2464385 -197.50112 0 1841300 -197.50112 -197.50112 0.01421963 -0.57258319 0.15788748 0.45735461 -197.50112 0 1841400 -197.50113 -197.50113 0.0039647315 0.0063300894 -0.0025467727 0.0081108779 -197.50113 0 1841500 -197.50113 -197.50113 6.0675787e-05 0.00010141834 8.2255272e-05 -1.6462461e-06 -197.50113 0 1841526 -197.50113 -197.50113 2.7419751e-06 5.538925e-05 6.8506288e-05 -0.00011566961 -197.50113 0 Loop time of 6.87313 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.501029776 -197.501126762 -197.501126762 Force two-norm initial, final = 0.10119 1.34946e-06 Force max component initial, final = 0.0879953 3.72163e-07 Final line search alpha, max atom move = 0.5 1.86081e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0592 | 6.0592 | 6.0592 | 0.0 | 88.16 Neigh | 0.21278 | 0.21278 | 0.21278 | 0.0 | 3.10 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 2.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.4379 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1841526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841526 -197.52576 -197.52576 -17.665095 19.308334 -8.465521 -63.838097 -197.52576 0 1841600 -197.52606 -197.52606 0.26595502 1.1573648 0.19833701 -0.55783673 -197.52606 0 1841700 -197.52607 -197.52607 -0.058258751 0.11963548 0.93357234 -1.2279841 -197.52607 0 1841800 -197.52607 -197.52607 0.27871763 0.26501773 0.147447 0.42368816 -197.52607 0 1841900 -197.52608 -197.52608 1.4403068 2.0510331 1.0442229 1.2256644 -197.52608 0 1842000 -197.52608 -197.52608 0.075582711 0.08888294 0.06044013 0.077425062 -197.52608 0 1842100 -197.52608 -197.52608 0.0076479509 0.015565008 0.012359467 -0.0049806221 -197.52608 0 1842200 -197.52608 -197.52608 0.00071754295 0.0018025643 0.0015189547 -0.0011688902 -197.52608 0 1842300 -197.52608 -197.52608 -0.00010480485 -0.00015191131 -5.4245593e-05 -0.00010825765 -197.52608 0 1842400 -197.52608 -197.52608 -9.117636e-07 3.228976e-07 -3.3661714e-06 3.0798304e-07 -197.52608 0 1842499 -197.52608 -197.52608 -2.0042727e-08 -1.4845671e-07 1.0196764e-07 -1.3639116e-08 -197.52608 0 Loop time of 16.614 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.525759489 -197.526083883 -197.526083883 Force two-norm initial, final = 0.220039 6.2798e-10 Force max component initial, final = 0.205391 4.77523e-10 Final line search alpha, max atom move = 1 4.77523e-10 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 89.81 Neigh | 0.5786 | 0.5786 | 0.5786 | 0.0 | 3.48 Comm | 0.30939 | 0.30939 | 0.30939 | 0.0 | 1.86 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0020046 | 0.0020046 | 0.0020046 | 0.0 | 0.01 Other | | 0.803 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842499 -197.56271 -197.56271 -11.242028 42.94848 13.148091 -89.822654 -197.56271 0 1842500 -197.56277 -197.56277 4.7852629 10.753862 1.5658411 2.0360859 -197.56277 0 1842600 -197.56338 -197.56338 -1.5510778 -2.9851688 -0.93040844 -0.73765609 -197.56338 0 1842700 -197.56339 -197.56339 -0.27052234 -0.93590048 -0.1962743 0.32060777 -197.56339 0 1842800 -197.56339 -197.56339 -0.0076934257 0.0071204165 -0.099998926 0.069798233 -197.56339 0 1842863 -197.56339 -197.56339 0.0010876699 0.0018784506 0.00026837743 0.0011161816 -197.56339 0 Loop time of 6.49426 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.562707402 -197.563390869 -197.563390869 Force two-norm initial, final = 0.328035 2.01479e-05 Force max component initial, final = 0.288943 6.04107e-06 Final line search alpha, max atom move = 1 6.04107e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5782 | 5.5782 | 5.5782 | 0.0 | 85.89 Neigh | 0.45388 | 0.45388 | 0.45388 | 0.0 | 6.99 Comm | 0.081787 | 0.081787 | 0.081787 | 0.0 | 1.26 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.3795 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 1842863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842863 -197.61077 -197.61077 -22.127977 50.775706 9.3507634 -126.5104 -197.61077 0 1842900 -197.61184 -197.61184 2.772459 3.6806045 15.308207 -10.671434 -197.61184 0 1843000 -197.61194 -197.61194 0.17748647 1.2599466 0.80443231 -1.5319195 -197.61194 0 1843100 -197.61196 -197.61196 -0.060150762 0.90571576 1.382425 -2.468593 -197.61196 0 1843200 -197.61196 -197.61196 -0.22975049 -0.28321334 -0.14171623 -0.26432191 -197.61196 0 1843300 -197.61196 -197.61196 0.014117824 -0.0012588916 -0.070823142 0.11443551 -197.61196 0 1843386 -197.61196 -197.61196 -0.00078167262 -0.0013367343 -0.00093157766 -7.670591e-05 -197.61196 0 Loop time of 9.83378 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.610770165 -197.611963276 -197.611963276 Force two-norm initial, final = 0.445998 8.86527e-06 Force max component initial, final = 0.406909 4.29787e-06 Final line search alpha, max atom move = 1 4.29787e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.675 | 7.675 | 7.675 | 0.0 | 78.05 Neigh | 1.2627 | 1.2627 | 1.2627 | 0.0 | 12.84 Comm | 0.32389 | 0.32389 | 0.32389 | 0.0 | 3.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.22 Other | | 0.5506 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 256 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843386 -197.66847 -197.66847 -19.93561 55.927371 18.982418 -134.71662 -197.66847 0 1843400 -197.66972 -197.66972 4.1685598 5.8200678 -9.20338 15.888992 -197.66972 0 1843500 -197.67005 -197.67005 1.1656829 0.78790734 1.1075219 1.6016194 -197.67005 0 1843600 -197.67007 -197.67007 -0.040822338 0.048492513 6.1044047e-05 -0.17102057 -197.67007 0 1843700 -197.67007 -197.67007 0.68149614 1.0594753 0.34250281 0.64251035 -197.67007 0 1843800 -197.67007 -197.67007 0.0048970963 0.021657657 0.012102035 -0.019068404 -197.67007 0 1843860 -197.67007 -197.67007 0.00010698547 -0.0003658253 0.00045060912 0.00023617258 -197.67007 0 Loop time of 8.27946 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.668473347 -197.670067788 -197.670067788 Force two-norm initial, final = 0.481419 2.12133e-06 Force max component initial, final = 0.433215 1.44883e-06 Final line search alpha, max atom move = 1 1.44883e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.256 | 7.256 | 7.256 | 0.0 | 87.64 Neigh | 0.44939 | 0.44939 | 0.44939 | 0.0 | 5.43 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 1.50 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.01 Other | | 0.4489 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 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 : 1843860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843860 -197.7342 -197.7342 -26.03662 61.380393 14.415893 -153.90615 -197.7342 0 1843900 -197.73613 -197.73613 1.1453446 2.1988971 2.0057286 -0.76859198 -197.73613 0 1844000 -197.73626 -197.73626 -1.8760295 -2.6908208 -1.6329627 -1.3043051 -197.73626 0 1844100 -197.73627 -197.73627 -0.0069897338 0.037374154 0.013590289 -0.071933644 -197.73627 0 1844200 -197.73627 -197.73627 0.007671137 0.0058287237 0.0020352475 0.01514944 -197.73627 0 1844300 -197.73627 -197.73627 -0.00078183476 -0.00039844908 -0.00023768905 -0.0017093661 -197.73627 0 1844310 -197.73627 -197.73627 5.8078225e-05 -0.0033381296 0.0031907399 0.00032162437 -197.73627 0 Loop time of 8.19058 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734200074 -197.736267724 -197.736267724 Force two-norm initial, final = 0.544522 1.494e-05 Force max component initial, final = 0.494808 1.07274e-05 Final line search alpha, max atom move = 1 1.07274e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8375 | 6.8375 | 6.8375 | 0.0 | 83.48 Neigh | 0.85244 | 0.85244 | 0.85244 | 0.0 | 10.41 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 1.91 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.01 Other | | 0.3435 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 180 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844310 -197.8061 -197.8061 -22.2111 69.432513 36.776107 -172.84192 -197.8061 0 1844400 -197.80863 -197.80863 3.6358681 -1.7982961 -0.46448043 13.170381 -197.80863 0 1844500 -197.80872 -197.80872 -1.1353587 0.97569356 1.5487946 -5.9305641 -197.80872 0 1844600 -197.80875 -197.80875 -3.0420723 -3.1365166 -2.740326 -3.2493743 -197.80875 0 1844700 -197.80876 -197.80876 0.078385789 0.20726337 0.23294676 -0.20505276 -197.80876 0 1844800 -197.80876 -197.80876 0.041461461 0.066338126 0.00022302804 0.05782323 -197.80876 0 1844900 -197.80876 -197.80876 -0.03613794 0.0089954923 0.020679387 -0.1380887 -197.80876 0 1845000 -197.80876 -197.80876 0.0054811469 0.043160001 0.066548997 -0.093265557 -197.80876 0 1845100 -197.80876 -197.80876 -0.011434159 -0.03784242 -0.020148117 0.023688059 -197.80876 0 1845132 -197.80876 -197.80876 -0.0032714676 -0.0041853234 -0.0037051939 -0.0019238856 -197.80876 0 Loop time of 15.7214 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.806098024 -197.808762816 -197.808762816 Force two-norm initial, final = 0.620405 1.91324e-05 Force max component initial, final = 0.555566 1.34464e-05 Final line search alpha, max atom move = 1 1.34464e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 79.53 Neigh | 2.1331 | 2.1331 | 2.1331 | 0.0 | 13.57 Comm | 0.34347 | 0.34347 | 0.34347 | 0.0 | 2.18 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.01 Other | | 0.7404 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23429 ave 23429 max 23429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23429 Ave neighs/atom = 201.974 Neighbor list builds = 452 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845132 -197.88313 -197.88313 -30.253863 62.337025 26.673892 -179.77251 -197.88313 0 1845200 -197.88604 -197.88604 9.3997693 12.231454 5.0619921 10.905862 -197.88604 0 1845300 -197.88639 -197.88639 5.1665101 5.5969563 1.8832855 8.0192886 -197.88639 0 1845400 -197.88645 -197.88645 -2.1536419 -2.7256135 -3.3999521 -0.33536015 -197.88645 0 1845500 -197.88647 -197.88647 -0.52731687 -0.44724129 -0.40271351 -0.73199583 -197.88647 0 1845600 -197.88648 -197.88648 -0.063177104 -0.16834532 0.04131114 -0.062497127 -197.88648 0 1845700 -197.88648 -197.88648 -0.014020702 -0.21888789 -0.024967049 0.20179283 -197.88648 0 1845800 -197.88648 -197.88648 0.0054896318 0.096868928 -0.060756161 -0.019643872 -197.88648 0 1845900 -197.88648 -197.88648 0.080106875 0.052474281 0.069092907 0.11875344 -197.88648 0 1846000 -197.88648 -197.88648 -0.019079813 0.015791646 -0.013361754 -0.059669331 -197.88648 0 1846100 -197.88648 -197.88648 -0.029348524 -0.058021726 -0.12897158 0.098947737 -197.88648 0 1846200 -197.88648 -197.88648 -0.049512945 -0.095180358 -0.074564746 0.021206268 -197.88648 0 1846300 -197.88648 -197.88648 -0.0074779229 -0.0087446269 -0.0067527117 -0.0069364299 -197.88648 0 1846333 -197.88648 -197.88648 0.0013711911 0.001721593 0.0011647628 0.0012272174 -197.88648 0 Loop time of 22.6131 on 1 procs for 1201 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883128442 -197.886484923 -197.886484923 Force two-norm initial, final = 0.628597 1.06616e-05 Force max component initial, final = 0.577697 5.52876e-06 Final line search alpha, max atom move = 1 5.52876e-06 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 80.99 Neigh | 2.6187 | 2.6187 | 2.6187 | 0.0 | 11.58 Comm | 0.63403 | 0.63403 | 0.63403 | 0.0 | 2.80 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0025351 | 0.0025351 | 0.0025351 | 0.0 | 0.01 Other | | 1.042 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 550 Dangerous builds = 470 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846333 -197.96361 -197.96361 -43.722581 47.265039 12.844896 -191.27768 -197.96361 0 1846400 -197.96669 -197.96669 5.1594796 9.1058227 6.0912912 0.28132484 -197.96669 0 1846500 -197.96683 -197.96683 1.3655186 0.57901425 0.59853709 2.9190044 -197.96683 0 1846600 -197.96685 -197.96685 0.064676011 0.27561573 -0.28752609 0.20593839 -197.96685 0 1846700 -197.96685 -197.96685 0.043353939 0.068307206 0.034429185 0.027325426 -197.96685 0 1846800 -197.96685 -197.96685 0.04211653 0.048808371 0.17333774 -0.09579652 -197.96685 0 1846900 -197.96685 -197.96685 0.0085363456 0.0066050521 0.059077846 -0.040073861 -197.96685 0 1847000 -197.96685 -197.96685 -0.046978184 -0.043494704 -0.044506012 -0.052933835 -197.96685 0 1847036 -197.96685 -197.96685 -0.0098651172 -0.026384693 -0.0022398317 -0.00097082721 -197.96685 0 Loop time of 12.5995 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.963613468 -197.966848352 -197.966848352 Force two-norm initial, final = 0.645914 9.08782e-05 Force max component initial, final = 0.614428 8.47032e-05 Final line search alpha, max atom move = 1 8.47032e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 84.99 Neigh | 0.89603 | 0.89603 | 0.89603 | 0.0 | 7.11 Comm | 0.29812 | 0.29812 | 0.29812 | 0.0 | 2.37 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.01 Other | | 0.6956 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 224 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847036 -198.04234 -198.04234 -39.958323 36.072754 28.623717 -184.57144 -198.04234 0 1847100 -198.04513 -198.04513 -26.795989 -26.580376 -21.946408 -31.861183 -198.04513 0 1847200 -198.04529 -198.04529 -0.69941908 -2.9549178 -1.8965924 2.753253 -198.04529 0 1847300 -198.04533 -198.04533 -2.159463 -4.0235026 -4.3944235 1.9395371 -198.04533 0 1847400 -198.04533 -198.04533 -0.18317204 0.077289104 -0.66226688 0.03546165 -198.04533 0 1847500 -198.04533 -198.04533 -0.11950337 0.080554924 -0.33751733 -0.10154772 -198.04533 0 1847600 -198.04533 -198.04533 0.012997435 0.011706478 0.0083954719 0.018890356 -198.04533 0 1847700 -198.04533 -198.04533 0.058713605 0.037643264 0.045040541 0.09345701 -198.04533 0 1847800 -198.04533 -198.04533 0.00069606409 -0.0066946986 0.0027935181 0.0059893728 -198.04533 0 1847900 -198.04533 -198.04533 -0.00010594166 -0.00019670276 -1.6780562e-05 -0.00010434166 -198.04533 0 1848000 -198.04533 -198.04533 -8.9630821e-05 -2.1644908e-05 -0.0001865617 -6.0685854e-05 -198.04533 0 1848100 -198.04533 -198.04533 -1.6272183e-08 -3.6835376e-08 -7.16048e-08 5.9623626e-08 -198.04533 0 1848187 -198.04533 -198.04533 -5.359047e-10 -1.0024214e-09 -1.2269656e-09 6.2167287e-10 -198.04533 0 Loop time of 20.4179 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.04234021 -198.045331398 -198.045331398 Force two-norm initial, final = 0.62194 9.84953e-12 Force max component initial, final = 0.592677 3.93866e-12 Final line search alpha, max atom move = 1 3.93866e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 85.97 Neigh | 1.4311 | 1.4311 | 1.4311 | 0.0 | 7.01 Comm | 0.47206 | 0.47206 | 0.47206 | 0.0 | 2.31 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0023956 | 0.0023956 | 0.0023956 | 0.0 | 0.01 Other | | 0.9579 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 306 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848187 -198.11423 -198.11423 -36.706163 21.865901 33.1709 -165.15529 -198.11423 0 1848200 -198.11591 -198.11591 -19.007069 -15.499482 -16.737269 -24.784455 -198.11591 0 1848300 -198.11655 -198.11655 6.0330709 11.058838 10.481154 -3.4407789 -198.11655 0 1848400 -198.11662 -198.11662 1.3754747 3.5177985 3.5324025 -2.923777 -198.11662 0 1848500 -198.11667 -198.11667 6.0787549 7.966144 8.2885016 1.9816189 -198.11667 0 1848600 -198.11671 -198.11671 -0.32177157 -0.25933937 -0.46779454 -0.23818079 -198.11671 0 1848700 -198.11671 -198.11671 -0.019235471 -0.42707412 -0.29768203 0.66704973 -198.11671 0 1848800 -198.11671 -198.11671 0.065153004 0.18934076 0.094111333 -0.087993087 -198.11671 0 1848900 -198.11671 -198.11671 0.0032372516 0.0017855765 0.008507006 -0.00058082766 -198.11671 0 1849000 -198.11671 -198.11671 -0.0011606541 -0.016778701 0.049000047 -0.035703308 -198.11671 0 1849100 -198.11671 -198.11671 8.9655432e-05 6.5313738e-05 8.7924358e-05 0.0001157282 -198.11671 0 1849200 -198.11671 -198.11671 -8.9384827e-07 2.2268943e-06 -4.9969601e-06 8.8521014e-08 -198.11671 0 1849300 -198.11671 -198.11671 3.7474022e-08 1.2769647e-08 3.2283983e-07 -2.2318741e-07 -198.11671 0 1849400 -198.11671 -198.11671 1.4936887e-09 2.5097946e-09 1.1109409e-09 8.6033045e-10 -198.11671 0 1849453 -198.11671 -198.11671 6.8730592e-10 6.6203879e-10 5.6407736e-10 8.358016e-10 -198.11671 0 Loop time of 23.5856 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.114226865 -198.116713649 -198.116713649 Force two-norm initial, final = 0.555677 5.3896e-12 Force max component initial, final = 0.53018 2.6837e-12 Final line search alpha, max atom move = 1 2.6837e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.148 | 19.148 | 19.148 | 0.0 | 81.19 Neigh | 2.469 | 2.469 | 2.469 | 0.0 | 10.47 Comm | 0.62756 | 0.62756 | 0.62756 | 0.0 | 2.66 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.09 Modify | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.10 Other | | 1.297 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23440 ave 23440 max 23440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23440 Ave neighs/atom = 202.069 Neighbor list builds = 526 Dangerous builds = 430 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849453 -198.17536 -198.17536 -35.057278 -3.0733205 38.038334 -140.13685 -198.17536 0 1849500 -198.17688 -198.17688 10.731934 19.197868 16.270307 -3.2723729 -198.17688 0 1849600 -198.17712 -198.17712 4.8501934 7.6164635 11.412444 -4.4783279 -198.17712 0 1849700 -198.17717 -198.17717 -1.1825 -0.89517867 -0.74482185 -1.9074994 -198.17717 0 1849800 -198.17719 -198.17719 1.7584816 1.7832117 1.8710005 1.6212327 -198.17719 0 1849900 -198.17719 -198.17719 -0.11422223 -0.19010165 -0.012947124 -0.13961792 -198.17719 0 1850000 -198.17719 -198.17719 0.0022520297 0.050266268 -0.014674041 -0.028836137 -198.17719 0 1850100 -198.17719 -198.17719 -0.074653856 0.047951376 -0.11956188 -0.15235107 -198.17719 0 1850200 -198.17719 -198.17719 0.012727238 -0.0066688491 0.0028478577 0.042002705 -198.17719 0 1850300 -198.17719 -198.17719 0.010772692 -0.0019244047 0.0017486072 0.032493873 -198.17719 0 1850400 -198.17719 -198.17719 -0.0022405352 0.010910598 0.036160797 -0.053793 -198.17719 0 1850500 -198.17719 -198.17719 0.01365875 0.01770669 0.029843269 -0.0065737081 -198.17719 0 1850600 -198.17719 -198.17719 1.5203997e-05 0.0008324507 0.0017684608 -0.0025552995 -198.17719 0 1850700 -198.17719 -198.17719 9.360384e-06 5.5560832e-05 1.6455288e-05 -4.3934968e-05 -198.17719 0 1850702 -198.17719 -198.17719 -2.9411406e-07 -1.0200752e-05 5.9511052e-07 8.7232997e-06 -198.17719 0 Loop time of 22.5741 on 1 procs for 1249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175362411 -198.177190918 -198.177190918 Force two-norm initial, final = 0.474952 5.26044e-08 Force max component initial, final = 0.449754 3.27291e-08 Final line search alpha, max atom move = 1 3.27291e-08 Iterations, force evaluations = 1249 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.959 | 18.959 | 18.959 | 0.0 | 83.98 Neigh | 2.0283 | 2.0283 | 2.0283 | 0.0 | 8.99 Comm | 0.44776 | 0.44776 | 0.44776 | 0.0 | 1.98 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.023536 | 0.023536 | 0.023536 | 0.0 | 0.10 Other | | 1.115 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23246 ave 23246 max 23246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23246 Ave neighs/atom = 200.397 Neighbor list builds = 422 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850702 -198.2224 -198.2224 -23.100188 -19.141772 51.180649 -101.33944 -198.2224 0 1850800 -198.22339 -198.22339 6.0807324 6.53573 6.4761851 5.2302822 -198.22339 0 1850900 -198.22342 -198.22342 -1.2523524 -2.4557895 -2.7070003 1.4057326 -198.22342 0 1851000 -198.22343 -198.22343 0.24562416 0.35479132 0.35742166 0.024659505 -198.22343 0 1851100 -198.22343 -198.22343 0.36238999 0.091115951 0.75761544 0.23843856 -198.22343 0 1851200 -198.22343 -198.22343 -0.011627184 -0.023079994 0.020161442 -0.031963002 -198.22343 0 1851300 -198.22343 -198.22343 0.0033292727 -0.0023124358 0.049626389 -0.037326135 -198.22343 0 1851400 -198.22343 -198.22343 0.012488466 0.008354113 0.016528164 0.01258312 -198.22343 0 1851500 -198.22343 -198.22343 0.0011371017 0.0015462417 0.00066817917 0.0011968843 -198.22343 0 1851600 -198.22343 -198.22343 -1.082765e-05 -2.7777069e-06 -1.8896015e-05 -1.0809228e-05 -198.22343 0 1851700 -198.22343 -198.22343 1.1451392e-07 8.6161278e-08 1.0781293e-07 1.4956754e-07 -198.22343 0 1851782 -198.22343 -198.22343 7.6305571e-09 7.5684328e-09 4.9482949e-09 1.0374943e-08 -198.22343 0 Loop time of 19.5991 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222400307 -198.223428289 -198.223428289 Force two-norm initial, final = 0.375787 4.66759e-11 Force max component initial, final = 0.325163 3.32949e-11 Final line search alpha, max atom move = 1 3.32949e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 83.19 Neigh | 1.8151 | 1.8151 | 1.8151 | 0.0 | 9.26 Comm | 0.41126 | 0.41126 | 0.41126 | 0.0 | 2.10 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 0.01 Other | | 1.066 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23287 ave 23287 max 23287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23287 Ave neighs/atom = 200.75 Neighbor list builds = 363 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851782 -198.25246 -198.25246 -12.862487 -35.582303 60.858384 -63.863542 -198.25246 0 1851800 -198.25281 -198.25281 3.4012565 15.184145 -3.5949273 -1.3854485 -198.25281 0 1851900 -198.25289 -198.25289 2.0792268 1.1232098 1.5539294 3.5605413 -198.25289 0 1852000 -198.2529 -198.2529 1.0827726 1.3735409 1.7938055 0.080971358 -198.2529 0 1852100 -198.2529 -198.2529 -0.80222399 -1.2790671 -0.67155206 -0.45605286 -198.2529 0 1852200 -198.2529 -198.2529 -0.012589578 -0.011482253 -0.015800921 -0.010485559 -198.2529 0 1852300 -198.2529 -198.2529 -0.0021006996 -0.0032008351 -0.00029001831 -0.0028112454 -198.2529 0 1852400 -198.2529 -198.2529 0.00013344477 0.0016020765 -0.0006901304 -0.00051161183 -198.2529 0 1852500 -198.2529 -198.2529 -1.7677011e-06 -2.9183555e-06 8.6806684e-07 -3.2528147e-06 -198.2529 0 1852600 -198.2529 -198.2529 -1.8452375e-07 -1.4390383e-06 2.4603184e-06 -1.5748514e-06 -198.2529 0 1852700 -198.2529 -198.2529 1.0452016e-07 -4.1498069e-07 7.4445228e-07 -1.5911094e-08 -198.2529 0 1852800 -198.2529 -198.2529 -2.6460064e-08 3.7725107e-07 -1.3268647e-07 -3.239448e-07 -198.2529 0 1852900 -198.2529 -198.2529 -2.4757426e-08 -4.5804737e-08 -8.9876507e-08 6.1408968e-08 -198.2529 0 1853000 -198.2529 -198.2529 -3.5377336e-11 4.2516348e-10 2.2776241e-10 -7.590579e-10 -198.2529 0 1853043 -198.2529 -198.2529 2.563212e-10 1.7157281e-10 -4.4317383e-10 1.0405646e-09 -198.2529 0 Loop time of 21.4 on 1 procs for 1261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.252457807 -198.252902548 -198.252902548 Force two-norm initial, final = 0.308328 3.88497e-12 Force max component initial, final = 0.204886 3.33871e-12 Final line search alpha, max atom move = 1 3.33871e-12 Iterations, force evaluations = 1261 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 88.70 Neigh | 0.75902 | 0.75902 | 0.75902 | 0.0 | 3.55 Comm | 0.44642 | 0.44642 | 0.44642 | 0.0 | 2.09 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0025704 | 0.0025704 | 0.0025704 | 0.0 | 0.01 Other | | 1.21 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23319 ave 23319 max 23319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23319 Ave neighs/atom = 201.026 Neighbor list builds = 148 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853043 -198.26523 -198.26523 -5.458613 -55.241199 65.784532 -26.919172 -198.26523 0 1853100 -198.26536 -198.26536 3.4949058 4.8687424 1.8542889 3.7616861 -198.26536 0 1853200 -198.26536 -198.26536 -0.3717561 -0.64797505 -0.39384965 -0.073443607 -198.26536 0 1853300 -198.26536 -198.26536 0.077667268 0.089369287 0.07282959 0.070802926 -198.26536 0 1853400 -198.26536 -198.26536 -0.00061507622 0.0082013286 -0.0014116145 -0.0086349428 -198.26536 0 1853500 -198.26536 -198.26536 0.00018203586 0.00017588346 0.00016443558 0.00020578855 -198.26536 0 1853514 -198.26536 -198.26536 5.3825518e-06 1.3467837e-05 -3.6054349e-06 6.2852535e-06 -198.26536 0 Loop time of 7.89942 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265227822 -198.265362634 -198.265362634 Force two-norm initial, final = 0.289449 4.93151e-08 Force max component initial, final = 0.211032 4.32131e-08 Final line search alpha, max atom move = 1 4.32131e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2345 | 7.2345 | 7.2345 | 0.0 | 91.58 Neigh | 0.11685 | 0.11685 | 0.11685 | 0.0 | 1.48 Comm | 0.20159 | 0.20159 | 0.20159 | 0.0 | 2.55 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.01 Other | | 0.3454 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23101 ave 23101 max 23101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23101 Ave neighs/atom = 199.147 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 : 1853514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853514 -198.26228 -198.26228 1.3856359 -70.608845 68.142904 6.6228481 -198.26228 0 1853600 -198.26236 -198.26236 0.20706434 0.13723811 0.055241389 0.42871352 -198.26236 0 1853700 -198.26237 -198.26237 0.24169084 0.17971073 0.15833323 0.38702857 -198.26237 0 1853800 -198.26237 -198.26237 0.043633159 -0.013928673 0.0071288592 0.13769929 -198.26237 0 1853900 -198.26237 -198.26237 0.09078441 0.18045772 0.14272653 -0.050831022 -198.26237 0 1854000 -198.26237 -198.26237 0.00016711219 0.00018775159 -0.00071776377 0.0010313487 -198.26237 0 1854053 -198.26237 -198.26237 -0.0020627476 -0.0023075002 -0.0039626535 8.1910774e-05 -198.26237 0 Loop time of 8.82652 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 = -198.262282686 -198.262365681 -198.262365681 Force two-norm initial, final = 0.315581 1.47713e-05 Force max component initial, final = 0.2265 1.27076e-05 Final line search alpha, max atom move = 1 1.27076e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1404 | 8.1404 | 8.1404 | 0.0 | 92.23 Neigh | 0.041624 | 0.041624 | 0.041624 | 0.0 | 0.47 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 1.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.01 Other | | 0.4861 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1854053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854053 -198.24715 -198.24715 0.63431137 -92.784436 67.56905 27.11832 -198.24715 0 1854100 -198.24733 -198.24733 -1.4690427 -2.7624524 -1.6753889 0.030713259 -198.24733 0 1854200 -198.24734 -198.24734 -0.0077779384 0.049878925 -0.04589237 -0.02732037 -198.24734 0 1854300 -198.24734 -198.24734 -0.097754005 -0.057980137 -0.17168163 -0.063600248 -198.24734 0 1854400 -198.24734 -198.24734 0.0072901695 0.0063337921 0.002470794 0.013065922 -198.24734 0 1854500 -198.24734 -198.24734 -3.7140994e-06 4.9114191e-05 -4.9411596e-05 -1.0844893e-05 -198.24734 0 1854579 -198.24734 -198.24734 -4.2186786e-07 -5.1610998e-07 -2.1722419e-07 -5.3226942e-07 -198.24734 0 Loop time of 8.76022 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.24715411 -198.247337717 -198.247337717 Force two-norm initial, final = 0.378974 7.97102e-09 Force max component initial, final = 0.297638 1.70729e-09 Final line search alpha, max atom move = 0.5 8.53646e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.905 | 7.905 | 7.905 | 0.0 | 90.24 Neigh | 0.15803 | 0.15803 | 0.15803 | 0.0 | 1.80 Comm | 0.13026 | 0.13026 | 0.13026 | 0.0 | 1.49 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.01 Other | | 0.5657 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1854579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854579 -198.26562 -198.26562 -1.9246474 4.6534175 23.701299 -34.128658 -198.26562 0 1854600 -198.26573 -198.26573 2.3695027 2.1685986 3.5671558 1.3727537 -198.26573 0 1854700 -198.26576 -198.26576 -0.36430352 -1.1958695 -0.60987122 0.71283011 -198.26576 0 1854800 -198.26576 -198.26576 0.013585919 -0.0031676261 0.12784469 -0.083919308 -198.26576 0 1854900 -198.26576 -198.26576 0.049157127 0.057806456 -0.028059651 0.11772458 -198.26576 0 1855000 -198.26576 -198.26576 -0.00021803727 -0.00080917605 -8.903699e-06 0.00016396795 -198.26576 0 1855017 -198.26576 -198.26576 0.00080522323 0.00046898896 0.00098251608 0.00096416464 -198.26576 0 Loop time of 7.58622 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265617162 -198.265757896 -198.265757896 Force two-norm initial, final = 0.136741 6.63517e-06 Force max component initial, final = 0.10948 3.15142e-06 Final line search alpha, max atom move = 1 3.15142e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6694 | 6.6694 | 6.6694 | 0.0 | 87.91 Neigh | 0.42236 | 0.42236 | 0.42236 | 0.0 | 5.57 Comm | 0.20956 | 0.20956 | 0.20956 | 0.0 | 2.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.28 Other | | 0.2635 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1855017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855017 -198.24529 -198.24529 8.8721001 -94.417782 75.938913 45.095169 -198.24529 0 1855100 -198.24559 -198.24559 2.2233692 2.7799905 1.3767592 2.5133579 -198.24559 0 1855200 -198.24559 -198.24559 -0.013127942 -0.0072696283 -0.07836186 0.046247662 -198.24559 0 1855300 -198.24559 -198.24559 -0.0050361779 -0.0043308979 -0.002323417 -0.0084542188 -198.24559 0 1855400 -198.24559 -198.24559 -0.0077973879 0.0020868665 -0.018824603 -0.0066544266 -198.24559 0 1855439 -198.24559 -198.24559 -9.577345e-05 -0.00011499282 -0.00010751282 -6.4814704e-05 -198.24559 0 Loop time of 7.31474 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245290957 -198.245593694 -198.245593694 Force two-norm initial, final = 0.415899 1.64974e-06 Force max component initial, final = 0.302875 4.00473e-07 Final line search alpha, max atom move = 1 4.00473e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3379 | 6.3379 | 6.3379 | 0.0 | 86.65 Neigh | 0.36212 | 0.36212 | 0.36212 | 0.0 | 4.95 Comm | 0.22117 | 0.22117 | 0.22117 | 0.0 | 3.02 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.29 Other | | 0.3721 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1855439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855439 -198.22017 -198.22017 11.180106 -83.070053 60.72519 55.885182 -198.22017 0 1855500 -198.22052 -198.22052 -0.84750953 -1.290593 -1.4285649 0.17662931 -198.22052 0 1855600 -198.22054 -198.22054 -0.70763693 0.088553726 0.21677293 -2.4282375 -198.22054 0 1855700 -198.22054 -198.22054 -0.016447429 -0.012930401 -0.029864935 -0.0065469509 -198.22054 0 1855800 -198.22054 -198.22054 0.000796341 0.0081691081 -0.0062137591 0.00043367406 -198.22054 0 1855900 -198.22054 -198.22054 1.0475471e-06 1.2072648e-06 1.1998282e-06 7.3554837e-07 -198.22054 0 1856000 -198.22054 -198.22054 1.2543778e-07 2.2581408e-07 9.9315121e-08 5.1184135e-08 -198.22054 0 1856100 -198.22054 -198.22054 -1.9022896e-09 -6.075475e-09 1.8743336e-08 -1.837473e-08 -198.22054 0 1856125 -198.22054 -198.22054 -8.5430525e-10 1.3989507e-08 -1.3448515e-08 -3.1039075e-09 -198.22054 0 Loop time of 11.5648 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220170922 -198.220539567 -198.220539567 Force two-norm initial, final = 0.377581 6.34455e-11 Force max component initial, final = 0.266488 4.48973e-11 Final line search alpha, max atom move = 1 4.48973e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.425 | 10.425 | 10.425 | 0.0 | 90.15 Neigh | 0.23813 | 0.23813 | 0.23813 | 0.0 | 2.06 Comm | 0.26659 | 0.26659 | 0.26659 | 0.0 | 2.31 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.6329 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23082 ave 23082 max 23082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23082 Ave neighs/atom = 198.983 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 : 1856125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856125 -198.19353 -198.19353 12.212912 -74.502497 52.280688 58.860545 -198.19353 0 1856200 -198.19388 -198.19388 -3.1777101 -0.74283235 -6.4704812 -2.3198169 -198.19388 0 1856300 -198.1939 -198.1939 -1.252531 -3.1880038 -0.12001536 -0.44957385 -198.1939 0 1856400 -198.1939 -198.1939 0.1055713 0.30914967 0.021632885 -0.014068645 -198.1939 0 1856500 -198.1939 -198.1939 0.046495582 0.14951413 0.051919159 -0.061946542 -198.1939 0 1856600 -198.1939 -198.1939 0.0051210694 0.0030841907 0.09424189 -0.081962873 -198.1939 0 1856700 -198.1939 -198.1939 -0.010194043 -0.012857942 -0.010274773 -0.0074494156 -198.1939 0 1856800 -198.1939 -198.1939 2.6019392e-05 -4.6432859e-05 -0.00012938711 0.00025387814 -198.1939 0 1856900 -198.1939 -198.1939 -1.7427592e-05 -1.5072172e-05 -1.9022084e-05 -1.8188519e-05 -198.1939 0 1857000 -198.1939 -198.1939 6.3096018e-10 2.7437843e-09 -7.2455776e-10 -1.26346e-10 -198.1939 0 1857100 -198.1939 -198.1939 -7.778997e-10 -1.8902057e-10 -1.7841017e-09 -3.605768e-10 -198.1939 0 1857117 -198.1939 -198.1939 -2.4713467e-10 -1.7843883e-10 2.6657587e-10 -8.2954104e-10 -198.1939 0 Loop time of 16.8741 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 = -198.193526952 -198.193900982 -198.193900982 Force two-norm initial, final = 0.349994 3.51486e-12 Force max component initial, final = 0.239019 2.66108e-12 Final line search alpha, max atom move = 1 2.66108e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.878 | 14.878 | 0.0 | 88.17 Neigh | 0.67425 | 0.67425 | 0.67425 | 0.0 | 4.00 Comm | 0.27782 | 0.27782 | 0.27782 | 0.0 | 1.65 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.059039 | 0.059039 | 0.059039 | 0.0 | 0.35 Other | | 0.9851 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 Neighbor list builds = 132 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 : 1857117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857117 -198.1692 -198.1692 23.368759 -37.298622 45.289738 62.115161 -198.1692 0 1857200 -198.16953 -198.16953 -2.5168315 -4.1978879 -4.8000721 1.4474654 -198.16953 0 1857300 -198.16953 -198.16953 0.7665445 1.3052381 1.1748924 -0.18049696 -198.16953 0 1857400 -198.16954 -198.16954 0.47806957 0.93202115 0.96293348 -0.46074592 -198.16954 0 1857500 -198.16954 -198.16954 -0.067732961 -0.067543145 -0.071837144 -0.063818596 -198.16954 0 1857600 -198.16954 -198.16954 0.033343941 0.01137312 0.029196482 0.05946222 -198.16954 0 1857700 -198.16954 -198.16954 -0.016398748 -0.012256904 -0.012309066 -0.024630275 -198.16954 0 1857800 -198.16954 -198.16954 0.010023291 0.009459199 0.0041292043 0.01648147 -198.16954 0 1857900 -198.16954 -198.16954 -7.0242687e-06 -0.0011037623 -0.00045067917 0.0015333687 -198.16954 0 1858000 -198.16954 -198.16954 3.0487511e-07 9.0051662e-06 -3.4351101e-05 2.626056e-05 -198.16954 0 1858100 -198.16954 -198.16954 -1.1155995e-07 -3.3211765e-07 1.4686387e-07 -1.4942608e-07 -198.16954 0 1858200 -198.16954 -198.16954 -5.95771e-10 3.8690754e-09 -4.2386661e-09 -1.4177224e-09 -198.16954 0 1858276 -198.16954 -198.16954 -1.1529758e-09 -3.1319118e-09 1.9767324e-09 -2.3037479e-09 -198.16954 0 Loop time of 19.5282 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169197652 -198.169537936 -198.169537936 Force two-norm initial, final = 0.276803 1.81459e-11 Force max component initial, final = 0.199293 1.00517e-11 Final line search alpha, max atom move = 1 1.00517e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 91.01 Neigh | 0.48268 | 0.48268 | 0.48268 | 0.0 | 2.47 Comm | 0.42313 | 0.42313 | 0.42313 | 0.0 | 2.17 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 0.01 Other | | 0.8471 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858276 -198.15049 -198.15049 20.646553 -27.592332 33.68907 55.842921 -198.15049 0 1858300 -198.1507 -198.1507 -0.46109155 -0.83907922 -0.78691106 0.24271564 -198.1507 0 1858400 -198.15073 -198.15073 0.59971517 0.012903341 1.1007702 0.68547194 -198.15073 0 1858500 -198.15073 -198.15073 0.22058658 0.35023553 0.5043303 -0.1928061 -198.15073 0 1858600 -198.15073 -198.15073 0.034462508 0.11099765 -0.0089311296 0.0013210072 -198.15073 0 1858700 -198.15073 -198.15073 -0.0012956672 -0.0032812654 -0.0012649594 0.00065922316 -198.15073 0 1858800 -198.15073 -198.15073 -1.0486895e-06 -2.9152377e-06 1.847193e-06 -2.0780238e-06 -198.15073 0 1858900 -198.15073 -198.15073 -1.5005533e-06 -2.1317383e-06 -1.0066846e-06 -1.3632371e-06 -198.15073 0 1859000 -198.15073 -198.15073 -1.7155976e-09 -9.4038973e-09 -4.0773965e-09 8.334501e-09 -198.15073 0 1859100 -198.15073 -198.15073 6.9411909e-10 4.4134102e-09 1.1820744e-09 -3.5131273e-09 -198.15073 0 1859188 -198.15073 -198.15073 -5.3143865e-10 -3.5142617e-10 -1.1048622e-09 -1.3802756e-10 -198.15073 0 Loop time of 14.996 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.150494486 -198.15073474 -198.15073474 Force two-norm initial, final = 0.229319 4.55197e-12 Force max component initial, final = 0.179195 3.5455e-12 Final line search alpha, max atom move = 1 3.5455e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.61 | 13.61 | 13.61 | 0.0 | 90.76 Neigh | 0.27117 | 0.27117 | 0.27117 | 0.0 | 1.81 Comm | 0.25495 | 0.25495 | 0.25495 | 0.0 | 1.70 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.01 Other | | 0.8573 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1859188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859188 -198.13957 -198.13957 4.6668887 -30.662746 16.665686 27.997726 -198.13957 0 1859200 -198.13963 -198.13963 -1.0933915 -0.27087509 -3.388161 0.37886174 -198.13963 0 1859300 -198.13965 -198.13965 0.66820526 1.2229649 0.6207472 0.1609037 -198.13965 0 1859400 -198.13965 -198.13965 -1.5231187 -1.6542736 -2.1363795 -0.77870305 -198.13965 0 1859500 -198.13965 -198.13965 0.43111743 0.82850519 0.87264347 -0.40779638 -198.13965 0 1859600 -198.13965 -198.13965 0.017633192 0.20494517 0.27206545 -0.42411105 -198.13965 0 1859700 -198.13965 -198.13965 0.0011183606 -0.0066558069 0.011833874 -0.0018229854 -198.13965 0 1859800 -198.13965 -198.13965 -5.5611546e-08 1.0443245e-06 -3.2995405e-06 2.0883813e-06 -198.13965 0 1859900 -198.13965 -198.13965 3.0527304e-08 4.8336635e-07 -7.0880102e-07 3.1701658e-07 -198.13965 0 1860000 -198.13965 -198.13965 7.5538472e-09 1.6690428e-08 4.9583179e-09 1.012796e-09 -198.13965 0 1860100 -198.13965 -198.13965 6.4083543e-09 -2.7616912e-09 1.5585743e-08 6.4010108e-09 -198.13965 0 1860170 -198.13965 -198.13965 -3.7195675e-10 -4.9296074e-11 4.5026745e-10 -1.5168416e-09 -198.13965 0 Loop time of 16.4063 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139565022 -198.1396545 -198.1396545 Force two-norm initial, final = 0.144839 5.16895e-12 Force max component initial, final = 0.0984064 4.86777e-12 Final line search alpha, max atom move = 1 4.86777e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.741 | 14.741 | 14.741 | 0.0 | 89.85 Neigh | 0.39485 | 0.39485 | 0.39485 | 0.0 | 2.41 Comm | 0.26482 | 0.26482 | 0.26482 | 0.0 | 1.61 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.018293 | 0.018293 | 0.018293 | 0.0 | 0.11 Other | | 0.9874 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 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 : 1860170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860170 -198.13586 -198.13586 -10.55537 -31.71455 1.3246521 -1.2762105 -198.13586 0 1860200 -198.13587 -198.13587 0.12492552 0.011198919 0.45721095 -0.093633301 -198.13587 0 1860300 -198.13587 -198.13587 0.041803686 0.1419041 0.032727624 -0.049220662 -198.13587 0 1860400 -198.13587 -198.13587 0.020807573 -0.067132828 0.067137434 0.062418114 -198.13587 0 1860500 -198.13587 -198.13587 0.05776806 0.010383528 0.096657378 0.066263273 -198.13587 0 1860600 -198.13587 -198.13587 0.0019718358 0.0013827438 -0.00063051835 0.005163282 -198.13587 0 1860700 -198.13587 -198.13587 1.0904782e-05 0.00012033286 -0.00014625868 5.864017e-05 -198.13587 0 1860800 -198.13587 -198.13587 -3.2092016e-06 -2.9502949e-06 -7.0263241e-06 3.4901422e-07 -198.13587 0 1860900 -198.13587 -198.13587 -3.3537508e-10 -7.3816102e-10 -1.3096488e-09 1.0416846e-09 -198.13587 0 1861000 -198.13587 -198.13587 -3.7019092e-10 2.6368464e-13 -9.774406e-10 -1.3339583e-10 -198.13587 0 1861006 -198.13587 -198.13587 -3.2963135e-10 -1.745455e-10 -1.515364e-11 -7.9919491e-10 -198.13587 0 Loop time of 13.6294 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1358609 -198.135870946 -198.135870946 Force two-norm initial, final = 0.102125 2.8424e-12 Force max component initial, final = 0.101785 2.56476e-12 Final line search alpha, max atom move = 1 2.56476e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.76 | 12.76 | 12.76 | 0.0 | 93.62 Neigh | 0.02528 | 0.02528 | 0.02528 | 0.0 | 0.19 Comm | 0.21673 | 0.21673 | 0.21673 | 0.0 | 1.59 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.6257 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 1861006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861006 -198.1398 -198.1398 1.2161837 3.2531494 -7.9920883 8.38749 -198.1398 0 1861100 -198.13981 -198.13981 -0.82928311 -1.1203775 -1.6595011 0.29202927 -198.13981 0 1861200 -198.13982 -198.13982 0.13324286 -0.19582745 0.15564393 0.4399121 -198.13982 0 1861300 -198.13982 -198.13982 0.0090144625 0.0078755021 0.0097591644 0.0094087209 -198.13982 0 1861400 -198.13982 -198.13982 -0.00041611137 0.0014277057 8.8853576e-05 -0.0027648934 -198.13982 0 1861500 -198.13982 -198.13982 0.00036585369 -0.0012685917 -5.5799088e-05 0.0024219519 -198.13982 0 1861600 -198.13982 -198.13982 8.1233801e-05 0.0011753522 0.00054522677 -0.0014768776 -198.13982 0 1861700 -198.13982 -198.13982 -1.7722622e-05 -0.00023792766 -0.00011416599 0.00029892578 -198.13982 0 1861728 -198.13982 -198.13982 -2.6898608e-05 -0.00014563444 -0.00013450372 0.00019944233 -198.13982 0 Loop time of 11.9339 on 1 procs for 722 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 = -198.13979771 -198.139816951 -198.139816951 Force two-norm initial, final = 0.0391244 9.57818e-07 Force max component initial, final = 0.0269172 6.40039e-07 Final line search alpha, max atom move = 1 6.40039e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 90.94 Neigh | 0.098726 | 0.098726 | 0.098726 | 0.0 | 0.83 Comm | 0.2133 | 0.2133 | 0.2133 | 0.0 | 1.79 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.15 Other | | 0.7515 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1861728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861728 -198.15122 -198.15122 -2.055484 28.914536 -18.473582 -16.607406 -198.15122 0 1861800 -198.15129 -198.15129 -0.55688057 -1.1064359 -1.1968527 0.63264693 -198.15129 0 1861900 -198.15129 -198.15129 0.0096371789 0.010783477 -0.030654596 0.048782656 -198.15129 0 1862000 -198.15129 -198.15129 0.009783745 0.007217404 0.0073083334 0.014825498 -198.15129 0 1862100 -198.15129 -198.15129 -7.6711235e-05 -5.1446427e-05 -4.4235772e-05 -0.00013445151 -198.15129 0 1862200 -198.15129 -198.15129 -2.4271327e-05 -2.0437805e-05 -6.0056536e-05 7.6803597e-06 -198.15129 0 1862300 -198.15129 -198.15129 -1.7447978e-05 -4.2891973e-05 9.3345199e-06 -1.8786481e-05 -198.15129 0 1862400 -198.15129 -198.15129 -5.4944854e-05 -0.00013629559 5.8010452e-05 -8.654942e-05 -198.15129 0 1862500 -198.15129 -198.15129 3.0565505e-09 -4.7290869e-07 4.7944906e-07 2.6292848e-09 -198.15129 0 1862600 -198.15129 -198.15129 -4.0852587e-08 -9.4420229e-08 -1.0605833e-07 7.7920793e-08 -198.15129 0 1862700 -198.15129 -198.15129 1.022139e-07 1.9762655e-08 3.2125735e-08 2.5475331e-07 -198.15129 0 1862800 -198.15129 -198.15129 6.6982246e-09 -1.694599e-08 3.0540792e-08 6.4998714e-09 -198.15129 0 1862887 -198.15129 -198.15129 -6.9802312e-09 -9.1900466e-09 -4.4577861e-10 -1.1304868e-08 -198.15129 0 Loop time of 19.5686 on 1 procs for 1159 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 = -198.151223498 -198.151289574 -198.151289574 Force two-norm initial, final = 0.123577 4.77437e-11 Force max component initial, final = 0.0927935 3.62812e-11 Final line search alpha, max atom move = 1 3.62812e-11 Iterations, force evaluations = 1159 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 92.93 Neigh | 0.07508 | 0.07508 | 0.07508 | 0.0 | 0.38 Comm | 0.36135 | 0.36135 | 0.36135 | 0.0 | 1.85 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.022703 | 0.022703 | 0.022703 | 0.0 | 0.12 Other | | 0.924 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862887 -198.17012 -198.17012 0.38365875 50.706681 -30.712985 -18.84272 -198.17012 0 1862900 -198.17024 -198.17024 1.1115214 1.9725945 -1.5503294 2.912299 -198.17024 0 1863000 -198.17026 -198.17026 0.067607989 0.27896211 0.34123052 -0.41736866 -198.17026 0 1863100 -198.17026 -198.17026 0.099000953 0.27970054 -0.01556393 0.032866251 -198.17026 0 1863200 -198.17026 -198.17026 0.17011383 0.10481614 0.13217571 0.27334965 -198.17026 0 1863300 -198.17026 -198.17026 0.004020378 0.0029424515 0.0056665476 0.003452135 -198.17026 0 1863400 -198.17026 -198.17026 -0.00013461423 5.3092669e-05 -0.00023197675 -0.0002249586 -198.17026 0 1863500 -198.17026 -198.17026 -3.4003118e-05 -6.7414612e-05 3.3111984e-06 -3.7905941e-05 -198.17026 0 1863600 -198.17026 -198.17026 -6.1980337e-08 2.4343321e-05 -1.5772223e-05 -8.757039e-06 -198.17026 0 1863697 -198.17026 -198.17026 -9.9803619e-09 -3.4672736e-09 -9.6527247e-09 -1.6821087e-08 -198.17026 0 Loop time of 14.2026 on 1 procs for 810 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 = -198.170115174 -198.17026084 -198.17026084 Force two-norm initial, final = 0.201326 7.0261e-11 Force max component initial, final = 0.162724 5.3984e-11 Final line search alpha, max atom move = 1 5.3984e-11 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 91.08 Neigh | 0.25586 | 0.25586 | 0.25586 | 0.0 | 1.80 Comm | 0.28278 | 0.28278 | 0.28278 | 0.0 | 1.99 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.01 Other | | 0.7261 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1863697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863697 -198.19429 -198.19429 -14.134346 51.379419 -41.984786 -51.79767 -198.19429 0 1863700 -198.19435 -198.19435 0.59045999 0.82126657 13.694126 -12.744013 -198.19435 0 1863800 -198.1946 -198.1946 0.29711373 -0.44265918 -0.042750261 1.3767506 -198.1946 0 1863900 -198.19461 -198.19461 -0.45287066 -0.74016702 -0.39513267 -0.22331228 -198.19461 0 1864000 -198.19461 -198.19461 -0.20556665 -0.099593462 -0.13965973 -0.37744675 -198.19461 0 1864100 -198.19461 -198.19461 -0.051765366 -0.079032971 0.019877352 -0.096140479 -198.19461 0 1864200 -198.19461 -198.19461 0.011992664 0.038732257 0.0016400297 -0.0043942951 -198.19461 0 1864300 -198.19461 -198.19461 0.0068300629 0.0048963998 0.0073187974 0.0082749916 -198.19461 0 1864400 -198.19461 -198.19461 -0.0050243267 -0.0088888634 -0.0016522461 -0.0045318704 -198.19461 0 1864500 -198.19461 -198.19461 -2.3845132e-06 -3.5568767e-06 -2.9734022e-06 -6.2326073e-07 -198.19461 0 1864600 -198.19461 -198.19461 -4.0321428e-06 -7.8816622e-06 -4.5026289e-06 2.8786278e-07 -198.19461 0 1864700 -198.19461 -198.19461 9.2131196e-10 -1.9453695e-10 1.4507626e-09 1.5077102e-09 -198.19461 0 1864758 -198.19461 -198.19461 1.1525738e-09 3.2871977e-09 -8.1663821e-11 2.5218755e-10 -198.19461 0 Loop time of 18.6516 on 1 procs for 1061 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 = -198.194293346 -198.194613748 -198.194613748 Force two-norm initial, final = 0.272406 1.20993e-11 Force max component initial, final = 0.166225 1.05453e-11 Final line search alpha, max atom move = 1 1.05453e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.649 | 16.649 | 16.649 | 0.0 | 89.26 Neigh | 0.42552 | 0.42552 | 0.42552 | 0.0 | 2.28 Comm | 0.40578 | 0.40578 | 0.40578 | 0.0 | 2.18 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.01 Other | | 1.168 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 1864758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864758 -198.22173 -198.22173 -6.5978557 70.005452 -52.191869 -37.60715 -198.22173 0 1864800 -198.22201 -198.22201 1.0834371 6.0814017 -2.448993 -0.38209742 -198.22201 0 1864900 -198.22203 -198.22203 -0.54566267 -0.42887353 -1.2496708 0.041556354 -198.22203 0 1865000 -198.22203 -198.22203 0.23106044 -0.077696509 0.13973438 0.63114345 -198.22203 0 1865100 -198.22203 -198.22203 0.48388887 0.51458942 0.79255756 0.14451963 -198.22203 0 1865200 -198.22203 -198.22203 0.0069383499 0.00029205903 -0.0026018957 0.023124886 -198.22203 0 1865300 -198.22203 -198.22203 0.0012470839 0.0018668226 0.0020525217 -0.00017809277 -198.22203 0 1865400 -198.22203 -198.22203 0.00048749921 0.00029560759 0.0006025521 0.00056433794 -198.22203 0 1865500 -198.22203 -198.22203 -3.7286189e-05 -4.7064758e-05 -2.6321372e-05 -3.8472438e-05 -198.22203 0 1865537 -198.22203 -198.22203 1.4251802e-09 4.6722116e-08 -5.8630501e-08 1.6183925e-08 -198.22203 0 Loop time of 13.8635 on 1 procs for 779 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 = -198.221725687 -198.222029655 -198.222029655 Force two-norm initial, final = 0.307359 2.74832e-10 Force max component initial, final = 0.224624 1.8816e-10 Final line search alpha, max atom move = 1 1.8816e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.306 | 12.306 | 12.306 | 0.0 | 88.76 Neigh | 0.39224 | 0.39224 | 0.39224 | 0.0 | 2.83 Comm | 0.28107 | 0.28107 | 0.28107 | 0.0 | 2.03 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 0.02 Other | | 0.8819 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 75 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 : 1865537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865537 -198.24785 -198.24785 -11.789815 79.982608 -59.842756 -55.509297 -198.24785 0 1865600 -198.2482 -198.2482 -0.9085994 -1.660124 -2.1122846 1.0466104 -198.2482 0 1865700 -198.24821 -198.24821 -0.19094749 0.036890654 -0.043822365 -0.56591075 -198.24821 0 1865800 -198.24821 -198.24821 0.016279887 0.0073939527 -0.0071394228 0.04858513 -198.24821 0 1865900 -198.24821 -198.24821 -0.13789502 -0.063081403 -0.19906026 -0.15154338 -198.24821 0 1866000 -198.24821 -198.24821 -0.00036555164 -0.0013497793 0.00061892824 -0.00036580387 -198.24821 0 1866100 -198.24821 -198.24821 -2.6921599e-06 -4.0182378e-06 -1.988904e-06 -2.0693379e-06 -198.24821 0 1866200 -198.24821 -198.24821 -1.0549204e-08 7.5472327e-09 2.5266964e-09 -4.172154e-08 -198.24821 0 1866300 -198.24821 -198.24821 3.7923356e-09 3.9618946e-09 4.2482277e-09 3.1668843e-09 -198.24821 0 1866303 -198.24821 -198.24821 2.2839405e-09 1.8754987e-09 2.4505464e-09 2.5257763e-09 -198.24821 0 Loop time of 14.0462 on 1 procs for 766 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 = -198.247848919 -198.248214302 -198.248214302 Force two-norm initial, final = 0.368563 2.33757e-11 Force max component initial, final = 0.256626 8.10477e-12 Final line search alpha, max atom move = 1 8.10477e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.215 | 12.215 | 12.215 | 0.0 | 86.96 Neigh | 0.90469 | 0.90469 | 0.90469 | 0.0 | 6.44 Comm | 0.27482 | 0.27482 | 0.27482 | 0.0 | 1.96 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.6496 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 Neighbor list builds = 166 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866303 -198.26921 -198.26921 -9.4013334 83.624834 -66.403507 -45.425326 -198.26921 0 1866400 -198.26949 -198.26949 -0.84451929 -0.66552179 -0.21889099 -1.6491451 -198.26949 0 1866500 -198.26949 -198.26949 -0.090993642 -0.047285918 -0.1032895 -0.12240551 -198.26949 0 1866600 -198.26949 -198.26949 0.022797501 -0.058379451 0.047839369 0.078932586 -198.26949 0 1866700 -198.26949 -198.26949 -5.8980114e-05 -0.0019108132 0.0025501287 -0.00081625583 -198.26949 0 1866800 -198.26949 -198.26949 -3.7748603e-06 -1.5469905e-06 -4.9781471e-06 -4.7994433e-06 -198.26949 0 1866814 -198.26949 -198.26949 2.9964142e-08 -3.1343692e-07 6.3566476e-07 -2.3233542e-07 -198.26949 0 Loop time of 9.1571 on 1 procs for 511 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.269206983 -198.269493111 -198.269493111 Force two-norm initial, final = 0.373586 9.52198e-09 Force max component initial, final = 0.268293 2.03989e-09 Final line search alpha, max atom move = 0.5 1.01994e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2634 | 8.2634 | 8.2634 | 0.0 | 90.24 Neigh | 0.25539 | 0.25539 | 0.25539 | 0.0 | 2.79 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 3.06 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.01 Other | | 0.357 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 Neighbor list builds = 55 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 : 1866814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866814 -198.28182 -198.28182 -5.398485 81.38669 -70.660864 -26.921281 -198.28182 0 1866900 -198.28197 -198.28197 0.76735761 0.76837723 0.62059236 0.91310323 -198.28197 0 1867000 -198.28198 -198.28198 -0.56727536 -0.14661235 -0.40309661 -1.1521171 -198.28198 0 1867100 -198.28198 -198.28198 0.17419741 0.079461037 0.0036877955 0.43944339 -198.28198 0 1867200 -198.28198 -198.28198 0.19475718 0.26296534 0.23432542 0.086980768 -198.28198 0 1867300 -198.28198 -198.28198 -0.03705692 -0.08646271 -0.11207201 0.08736396 -198.28198 0 1867400 -198.28198 -198.28198 -0.0087009012 0.046635247 0.023084322 -0.095822272 -198.28198 0 1867500 -198.28198 -198.28198 0.0303215 0.046948009 0.0046959993 0.039320493 -198.28198 0 1867600 -198.28198 -198.28198 4.2032999e-05 -6.5023229e-05 0.00016401796 2.7104263e-05 -198.28198 0 1867640 -198.28198 -198.28198 -5.0693693e-07 2.6641022e-06 -2.5185021e-06 -1.6664109e-06 -198.28198 0 Loop time of 14.4643 on 1 procs for 826 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.281815794 -198.281978381 -198.281978381 Force two-norm initial, final = 0.356901 3.02236e-08 Force max component initial, final = 0.261097 8.54322e-09 Final line search alpha, max atom move = 0.5 4.27161e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.07 | 13.07 | 13.07 | 0.0 | 90.36 Neigh | 0.15767 | 0.15767 | 0.15767 | 0.0 | 1.09 Comm | 0.26951 | 0.26951 | 0.26951 | 0.0 | 1.86 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.01 Other | | 0.9654 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 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 : 1867640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867640 -198.2819 -198.2819 0.15321282 72.941598 -72.246658 -0.23530135 -198.2819 0 1867700 -198.28198 -198.28198 0.1872106 -0.24103725 -0.20847702 1.0111461 -198.28198 0 1867800 -198.28198 -198.28198 0.60810909 0.54816798 0.62284274 0.65331656 -198.28198 0 1867900 -198.28198 -198.28198 0.042310703 0.041518445 0.1478218 -0.062408137 -198.28198 0 1868000 -198.28198 -198.28198 -0.0089836157 -0.0090116094 -0.049931187 0.03199195 -198.28198 0 1868100 -198.28198 -198.28198 1.4542655e-05 8.8006881e-05 0.00045228085 -0.00049665977 -198.28198 0 1868188 -198.28198 -198.28198 -1.9023488e-06 -8.2580267e-05 -0.00026033257 0.00033720579 -198.28198 0 Loop time of 9.51028 on 1 procs for 548 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 = -198.281898173 -198.28198384 -198.28198384 Force two-norm initial, final = 0.329403 1.39474e-06 Force max component initial, final = 0.233996 1.08176e-06 Final line search alpha, max atom move = 1 1.08176e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5814 | 8.5814 | 8.5814 | 0.0 | 90.23 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.25 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 2.12 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.23 Other | | 0.6822 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1868188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868188 -198.26646 -198.26646 6.9603278 58.601861 -70.988242 33.267365 -198.26646 0 1868200 -198.2666 -198.2666 2.0452567 1.7428573 1.7060753 2.6868376 -198.2666 0 1868300 -198.26663 -198.26663 0.27525382 0.82494989 -1.3132592 1.3140707 -198.26663 0 1868400 -198.26663 -198.26663 -0.36514205 -0.27115899 -0.60125925 -0.22300792 -198.26663 0 1868500 -198.26663 -198.26663 0.43613963 0.42463497 0.70781982 0.17596411 -198.26663 0 1868600 -198.26663 -198.26663 0.0051565461 0.0057499196 0.011608413 -0.0018886939 -198.26663 0 1868700 -198.26663 -198.26663 0.00010578739 0.0002790609 0.00023235726 -0.00019405598 -198.26663 0 1868800 -198.26663 -198.26663 -3.0868176e-06 1.4389252e-05 4.6482915e-06 -2.8297996e-05 -198.26663 0 1868900 -198.26663 -198.26663 -1.6313546e-07 -5.5803786e-08 -8.810914e-07 4.4748879e-07 -198.26663 0 1868983 -198.26663 -198.26663 -3.7517763e-09 -2.860224e-09 -4.8423828e-09 -3.5527223e-09 -198.26663 0 Loop time of 14.1383 on 1 procs for 795 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 = -198.266457316 -198.266634849 -198.266634849 Force two-norm initial, final = 0.314891 3.47561e-11 Force max component initial, final = 0.22773 1.554e-11 Final line search alpha, max atom move = 1 1.554e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 90.37 Neigh | 0.1899 | 0.1899 | 0.1899 | 0.0 | 1.34 Comm | 0.43493 | 0.43493 | 0.43493 | 0.0 | 3.08 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.022 | 0.022 | 0.022 | 0.0 | 0.16 Other | | 0.714 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23319 ave 23319 max 23319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23319 Ave neighs/atom = 201.026 Neighbor list builds = 62 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 : 1868983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868983 -198.23393 -198.23393 14.491164 39.485765 -67.014393 71.00212 -198.23393 0 1869000 -198.23439 -198.23439 -15.908057 -6.9437611 -27.063395 -13.717017 -198.23439 0 1869100 -198.23445 -198.23445 1.6912014 1.2462768 1.256029 2.5712984 -198.23445 0 1869200 -198.23446 -198.23446 -0.053149918 -0.08357538 -0.14247008 0.066595706 -198.23446 0 1869300 -198.23446 -198.23446 -0.088352087 -0.13928499 -0.30698676 0.1812155 -198.23446 0 1869400 -198.23446 -198.23446 -0.00083664629 -0.0011686591 0.0011803742 -0.0025216539 -198.23446 0 1869500 -198.23446 -198.23446 -5.3073447e-05 -0.00012620099 -0.00032020733 0.00028718798 -198.23446 0 1869600 -198.23446 -198.23446 -1.5898074e-05 -1.7012124e-05 4.6151425e-06 -3.5297241e-05 -198.23446 0 1869623 -198.23446 -198.23446 1.4029522e-05 5.11582e-05 1.3509927e-05 -2.2579562e-05 -198.23446 0 Loop time of 11.8159 on 1 procs for 640 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 = -198.233928228 -198.234460963 -198.234460963 Force two-norm initial, final = 0.341408 1.85221e-07 Force max component initial, final = 0.227784 1.64111e-07 Final line search alpha, max atom move = 1 1.64111e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 85.26 Neigh | 0.75646 | 0.75646 | 0.75646 | 0.0 | 6.40 Comm | 0.16163 | 0.16163 | 0.16163 | 0.0 | 1.37 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.01 Other | | 0.8223 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23326 ave 23326 max 23326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23326 Ave neighs/atom = 201.086 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869623 -198.1846 -198.1846 22.042102 17.482133 -60.794699 109.43887 -198.1846 0 1869700 -198.1857 -198.1857 -1.314749 1.1240886 -0.22222866 -4.8461069 -198.1857 0 1869800 -198.18575 -198.18575 0.18152548 -0.8696071 0.15231552 1.261868 -198.18575 0 1869900 -198.18575 -198.18575 0.13674427 0.15824693 0.021088664 0.23089722 -198.18575 0 1870000 -198.18575 -198.18575 -0.12011234 -0.15724447 -0.040506742 -0.1625858 -198.18575 0 1870100 -198.18575 -198.18575 0.024282378 0.078412771 0.023330761 -0.028896398 -198.18575 0 1870200 -198.18575 -198.18575 0.00031792887 0.0033401825 -0.00035854667 -0.0020278493 -198.18575 0 1870300 -198.18575 -198.18575 7.1743034e-05 0.00018266127 2.7952197e-05 4.6156408e-06 -198.18575 0 1870400 -198.18575 -198.18575 2.1604966e-06 4.4996217e-06 -8.9863512e-06 1.0968219e-05 -198.18575 0 1870423 -198.18575 -198.18575 -2.3362578e-06 -4.9139869e-06 3.732528e-06 -5.8273145e-06 -198.18575 0 Loop time of 14.9702 on 1 procs for 800 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 = -198.18460003 -198.185752017 -198.185752017 Force two-norm initial, final = 0.412411 2.75442e-08 Force max component initial, final = 0.351125 1.8693e-08 Final line search alpha, max atom move = 1 1.8693e-08 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 86.36 Neigh | 1.1178 | 1.1178 | 1.1178 | 0.0 | 7.47 Comm | 0.24862 | 0.24862 | 0.24862 | 0.0 | 1.66 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.01 Other | | 0.6743 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23416 ave 23416 max 23416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23416 Ave neighs/atom = 201.862 Neighbor list builds = 228 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870423 -198.12077 -198.12077 34.771426 5.6763293 -47.640784 146.27873 -198.12077 0 1870500 -198.12269 -198.12269 -2.2136212 4.1940243 -5.2031132 -5.6317747 -198.12269 0 1870600 -198.12272 -198.12272 -0.66450061 0.096983361 -0.56201126 -1.5284739 -198.12272 0 1870700 -198.12273 -198.12273 0.15712612 -0.082613826 0.88701323 -0.33302105 -198.12273 0 1870800 -198.12273 -198.12273 -0.00015100554 0.014058262 0.0048154651 -0.019326744 -198.12273 0 1870900 -198.12273 -198.12273 -0.00033912764 -0.032766822 0.03534202 -0.0035925808 -198.12273 0 1871000 -198.12273 -198.12273 -0.0017744029 0.043369919 -0.040633427 -0.0080597002 -198.12273 0 1871100 -198.12273 -198.12273 0.0051163706 -0.013058283 0.019752201 0.0086551938 -198.12273 0 1871200 -198.12273 -198.12273 -0.017207096 -0.0023088804 -0.034248135 -0.015064272 -198.12273 0 1871300 -198.12273 -198.12273 -2.0305508e-05 -3.1595364e-05 -9.9188877e-07 -2.8329271e-05 -198.12273 0 1871400 -198.12273 -198.12273 -4.0639794e-07 -1.6471129e-05 2.0201021e-05 -4.9490861e-06 -198.12273 0 1871500 -198.12273 -198.12273 9.5022491e-08 -3.2330621e-06 2.2171468e-06 1.3009827e-06 -198.12273 0 1871562 -198.12273 -198.12273 1.5205755e-09 3.1110123e-08 6.6689267e-09 -3.3217323e-08 -198.12273 0 Loop time of 20.6164 on 1 procs for 1139 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 = -198.120771524 -198.122728481 -198.122728481 Force two-norm initial, final = 0.503849 1.47997e-10 Force max component initial, final = 0.469386 1.06569e-10 Final line search alpha, max atom move = 1 1.06569e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 88.90 Neigh | 0.79814 | 0.79814 | 0.79814 | 0.0 | 3.87 Comm | 0.48371 | 0.48371 | 0.48371 | 0.0 | 2.35 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.01 Other | | 1.003 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23468 ave 23468 max 23468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23468 Ave neighs/atom = 202.31 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871562 -198.04651 -198.04651 33.676886 -27.15185 -44.409794 172.5923 -198.04651 0 1871600 -198.04911 -198.04911 -7.0209984 5.4823022 -23.031519 -3.5137784 -198.04911 0 1871700 -198.04933 -198.04933 -4.6617696 -5.897164 -12.141173 4.0530279 -198.04933 0 1871800 -198.04936 -198.04936 2.1833044 4.37717 3.8821169 -1.7093736 -198.04936 0 1871900 -198.04937 -198.04937 0.059940975 0.047621365 -0.3623944 0.49459596 -198.04937 0 1872000 -198.04937 -198.04937 -0.0011874152 -0.0039982594 -0.002300087 0.0027361009 -198.04937 0 1872100 -198.04937 -198.04937 -0.0067824327 -0.0081885066 -0.0035403876 -0.0086184039 -198.04937 0 1872200 -198.04937 -198.04937 -3.776054e-05 7.8986121e-05 1.2013339e-05 -0.00020428108 -198.04937 0 1872276 -198.04937 -198.04937 -1.2308281e-06 -1.1093806e-06 -1.3215368e-06 -1.2615668e-06 -198.04937 0 Loop time of 13.8295 on 1 procs for 714 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.046509055 -198.049369022 -198.049369022 Force two-norm initial, final = 0.590164 1.99476e-07 Force max component initial, final = 0.553943 5.28084e-08 Final line search alpha, max atom move = 0.5 2.64042e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 82.62 Neigh | 1.524 | 1.524 | 1.524 | 0.0 | 11.02 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 2.00 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 0.6018 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23448 ave 23448 max 23448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23448 Ave neighs/atom = 202.138 Neighbor list builds = 267 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872276 -197.96604 -197.96604 46.127472 -29.033049 -31.16711 198.58258 -197.96604 0 1872300 -197.96904 -197.96904 3.4469765 7.3718726 -11.623626 14.592683 -197.96904 0 1872400 -197.96944 -197.96944 2.4358933 9.1019302 2.5449234 -4.3391736 -197.96944 0 1872500 -197.96951 -197.96951 -0.21906996 0.87789475 1.7224084 -3.257513 -197.96951 0 1872600 -197.96951 -197.96951 -0.44940659 -0.42341597 -0.28818124 -0.63662256 -197.96951 0 1872700 -197.96951 -197.96951 -0.25282811 -0.22806104 0.39629523 -0.92671852 -197.96951 0 1872800 -197.96951 -197.96951 -0.047625769 -0.039291753 -0.016687768 -0.086897787 -197.96951 0 1872900 -197.96951 -197.96951 0.042263287 -0.024154731 0.033749827 0.11719477 -197.96951 0 1873000 -197.96951 -197.96951 0.00076729243 -0.0068279304 0.0065517169 0.0025780908 -197.96951 0 1873100 -197.96951 -197.96951 0.0001765623 0.00035517717 2.1179029e-05 0.00015333071 -197.96951 0 1873145 -197.96951 -197.96951 -3.2786106e-05 -2.7680006e-05 -3.5672147e-05 -3.5006166e-05 -197.96951 0 Loop time of 16.6001 on 1 procs for 869 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 = -197.966043828 -197.969514265 -197.969514265 Force two-norm initial, final = 0.664791 2.27984e-07 Force max component initial, final = 0.637535 1.14568e-07 Final line search alpha, max atom move = 1 1.14568e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.698 | 13.698 | 13.698 | 0.0 | 82.52 Neigh | 1.5423 | 1.5423 | 1.5423 | 0.0 | 9.29 Comm | 0.35302 | 0.35302 | 0.35302 | 0.0 | 2.13 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.01 Other | | 1.005 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 299 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873145 -197.88446 -197.88446 46.935101 -41.14691 -24.735479 206.68769 -197.88446 0 1873200 -197.88774 -197.88774 -6.3250366 8.9017795 -14.726775 -13.150115 -197.88774 0 1873300 -197.88795 -197.88795 -7.6555582 -8.6520713 -5.6673495 -8.6472538 -197.88795 0 1873400 -197.88802 -197.88802 -2.1401165 -0.73491109 -0.26642234 -5.4190161 -197.88802 0 1873500 -197.88806 -197.88806 1.6718875 2.8623526 -0.0019212254 2.155231 -197.88806 0 1873600 -197.88808 -197.88808 -0.013780483 0.1804908 -0.56458084 0.34274859 -197.88808 0 1873700 -197.88808 -197.88808 -0.021398002 -0.049257413 -0.20447848 0.18954189 -197.88808 0 1873800 -197.88808 -197.88808 -0.012532372 0.047036689 -0.030471328 -0.054162477 -197.88808 0 1873900 -197.88808 -197.88808 -9.619659e-05 -0.00015662314 -0.00012002002 -1.1946606e-05 -197.88808 0 1874000 -197.88808 -197.88808 -1.5727334e-08 -5.5607014e-06 4.2144861e-06 1.2990334e-06 -197.88808 0 1874100 -197.88808 -197.88808 9.7368997e-10 -1.3818357e-09 6.7106269e-11 4.2357993e-09 -197.88808 0 1874112 -197.88808 -197.88808 -3.972836e-09 -1.6835266e-08 1.3366288e-09 3.5801289e-09 -197.88808 0 Loop time of 19.7878 on 1 procs for 967 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 = -197.884464111 -197.888080299 -197.888080299 Force two-norm initial, final = 0.694517 5.77716e-11 Force max component initial, final = 0.663795 5.40992e-11 Final line search alpha, max atom move = 1 5.40992e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.365 | 15.365 | 15.365 | 0.0 | 77.65 Neigh | 3.0606 | 3.0606 | 3.0606 | 0.0 | 15.47 Comm | 0.50663 | 0.50663 | 0.50663 | 0.0 | 2.56 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.01 Other | | 0.8534 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 586 Dangerous builds = 513 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874112 -197.8051 -197.8051 43.168105 -53.872205 -21.069129 204.44565 -197.8051 0 1874200 -197.80849 -197.80849 1.3939102 1.5613645 -5.8619268 8.4822928 -197.80849 0 1874300 -197.80855 -197.80855 2.0769015 3.3604287 1.7284293 1.1418466 -197.80855 0 1874400 -197.80856 -197.80856 -0.432778 -0.2992486 -0.27912257 -0.71996284 -197.80856 0 1874500 -197.80856 -197.80856 -0.091884439 -0.11079391 -0.061681691 -0.10317771 -197.80856 0 1874600 -197.80856 -197.80856 0.11380885 0.11408211 0.1012695 0.12607494 -197.80856 0 1874700 -197.80856 -197.80856 0.022560728 0.010276408 0.020587757 0.036818019 -197.80856 0 1874800 -197.80856 -197.80856 0.0063899565 -0.033256747 0.006691659 0.045734957 -197.80856 0 1874900 -197.80856 -197.80856 -0.054499514 -0.012218058 -0.16142048 0.010139997 -197.80856 0 1875000 -197.80856 -197.80856 0.0070729406 0.006364079 0.008953848 0.0059008947 -197.80856 0 1875091 -197.80856 -197.80856 -0.0023510678 -0.0043786986 0.0073997883 -0.010074293 -197.80856 0 Loop time of 17.8045 on 1 procs for 979 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 = -197.80509986 -197.808563048 -197.808563048 Force two-norm initial, final = 0.695206 4.35064e-05 Force max component initial, final = 0.656841 3.23602e-05 Final line search alpha, max atom move = 1 3.23602e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.381 | 15.381 | 15.381 | 0.0 | 86.39 Neigh | 1.0205 | 1.0205 | 1.0205 | 0.0 | 5.73 Comm | 0.39666 | 0.39666 | 0.39666 | 0.0 | 2.23 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022711 | 0.022711 | 0.022711 | 0.0 | 0.13 Other | | 0.9831 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875091 -197.73051 -197.73051 32.266259 -58.180415 -18.327786 173.30698 -197.73051 0 1875100 -197.73262 -197.73262 46.743504 55.797628 57.859202 26.573682 -197.73262 0 1875200 -197.73318 -197.73318 -1.959765 -4.1849726 -4.3951035 2.7007813 -197.73318 0 1875300 -197.73325 -197.73325 -0.070566277 0.83132273 3.0906313 -4.1336529 -197.73325 0 1875400 -197.73327 -197.73327 -1.064406 -1.9478778 -1.4033841 0.1580439 -197.73327 0 1875500 -197.73328 -197.73328 0.66049545 0.37777785 0.50445445 1.099254 -197.73328 0 1875600 -197.73328 -197.73328 0.79732409 0.4411854 0.68010282 1.270684 -197.73328 0 1875700 -197.73329 -197.73329 -0.052400847 0.15068947 0.33625992 -0.64415193 -197.73329 0 1875800 -197.73329 -197.73329 0.14678071 0.087677133 0.17446383 0.17820116 -197.73329 0 1875900 -197.73329 -197.73329 0.073139349 -0.0070378701 0.012723794 0.21373212 -197.73329 0 1876000 -197.73329 -197.73329 -0.0016918879 -0.002012646 -0.0020460894 -0.0010169282 -197.73329 0 1876014 -197.73329 -197.73329 -0.00059915506 -0.00013536638 -0.00064141427 -0.0010206845 -197.73329 0 Loop time of 18.3567 on 1 procs for 923 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 = -197.730508443 -197.733288018 -197.733288018 Force two-norm initial, final = 0.60313 1.16467e-05 Force max component initial, final = 0.557 3.27988e-06 Final line search alpha, max atom move = 1 3.27988e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.766 | 14.766 | 14.766 | 0.0 | 80.44 Neigh | 2.1526 | 2.1526 | 2.1526 | 0.0 | 11.73 Comm | 0.47606 | 0.47606 | 0.47606 | 0.0 | 2.59 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.01 Other | | 0.9601 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 435 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876014 -197.66201 -197.66201 17.666369 -67.510352 -29.343116 149.85257 -197.66201 0 1876100 -197.66411 -197.66411 -2.629047 -3.9493213 -3.1656302 -0.77218952 -197.66411 0 1876200 -197.66413 -197.66413 1.1011394 0.5496406 0.76577602 1.9880015 -197.66413 0 1876300 -197.66414 -197.66414 -0.16224127 -0.062480962 0.059245069 -0.48348791 -197.66414 0 1876400 -197.66414 -197.66414 0.075171821 0.038332015 0.013258063 0.17392538 -197.66414 0 1876500 -197.66414 -197.66414 0.024212276 0.14596239 0.009381253 -0.082706812 -197.66414 0 1876600 -197.66414 -197.66414 -0.015196295 -0.02511633 -0.022416798 0.0019442433 -197.66414 0 1876700 -197.66414 -197.66414 3.7883544e-05 0.01545589 -0.013619253 -0.0017229864 -197.66414 0 1876800 -197.66414 -197.66414 -0.0001667726 -0.00078193489 0.00024969416 3.1922923e-05 -197.66414 0 1876900 -197.66414 -197.66414 -3.1662234e-05 -5.8028757e-05 -3.0248969e-05 -6.7089754e-06 -197.66414 0 1877000 -197.66414 -197.66414 -5.45355e-05 -7.3562343e-05 -4.9715079e-05 -4.0329079e-05 -197.66414 0 1877100 -197.66414 -197.66414 2.951149e-08 3.3258187e-08 3.7659109e-08 1.7617175e-08 -197.66414 0 Loop time of 19.445 on 1 procs for 1086 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 = -197.662011198 -197.66413966 -197.66413966 Force two-norm initial, final = 0.547784 9.40019e-10 Force max component initial, final = 0.481764 2.21519e-10 Final line search alpha, max atom move = 1 2.21519e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.372 | 17.372 | 17.372 | 0.0 | 89.34 Neigh | 0.77938 | 0.77938 | 0.77938 | 0.0 | 4.01 Comm | 0.36015 | 0.36015 | 0.36015 | 0.0 | 1.85 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.12 Other | | 0.9094 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877100 -197.60155 -197.60155 20.132862 -68.404602 -10.408181 139.21137 -197.60155 0 1877200 -197.60319 -197.60319 -0.59575088 -4.3740994 -0.31491803 2.9017648 -197.60319 0 1877300 -197.60321 -197.60321 0.12532414 0.64200264 -0.096299328 -0.1697309 -197.60321 0 1877400 -197.60321 -197.60321 -0.21640397 -0.28652635 -0.69304707 0.33036151 -197.60321 0 1877500 -197.60321 -197.60321 0.10231978 0.23424521 -0.17883966 0.2515538 -197.60321 0 1877600 -197.60321 -197.60321 0.04783121 -0.052391302 0.05124941 0.14463552 -197.60321 0 1877700 -197.60321 -197.60321 0.04195992 0.16514773 -0.016185144 -0.023082823 -197.60321 0 1877800 -197.60321 -197.60321 -0.0041351047 0.0015614013 -0.0059125307 -0.0080541847 -197.60321 0 1877900 -197.60321 -197.60321 0.0022057265 0.016750682 -0.0047426662 -0.0053908362 -197.60321 0 1878000 -197.60321 -197.60321 0.0011325168 0.0047865485 -0.0040983172 0.002709319 -197.60321 0 1878100 -197.60321 -197.60321 0.005460079 0.0064843172 0.0054288287 0.0044670912 -197.60321 0 1878200 -197.60321 -197.60321 -0.00031447251 0.0022317855 0.0035570526 -0.0067322557 -197.60321 0 1878300 -197.60321 -197.60321 0.00012214927 9.1824231e-05 8.9500754e-05 0.00018512282 -197.60321 0 1878400 -197.60321 -197.60321 -7.3675779e-06 -4.2891058e-06 -1.2478179e-05 -5.3354493e-06 -197.60321 0 1878500 -197.60321 -197.60321 -1.1360007e-06 -2.2672337e-06 3.6324541e-08 -1.1770928e-06 -197.60321 0 1878600 -197.60321 -197.60321 -7.8273779e-08 -9.4383609e-08 -9.2023283e-08 -4.8414445e-08 -197.60321 0 1878700 -197.60321 -197.60321 -7.4324352e-09 -2.5259724e-08 1.6268813e-08 -1.3306394e-08 -197.60321 0 1878799 -197.60321 -197.60321 3.5108183e-09 4.231269e-09 -1.0733478e-10 6.4085206e-09 -197.60321 0 Loop time of 29.9346 on 1 procs for 1699 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.60155222 -197.603206765 -197.603206765 Force two-norm initial, final = 0.509191 2.48004e-11 Force max component initial, final = 0.447632 2.06033e-11 Final line search alpha, max atom move = 1 2.06033e-11 Iterations, force evaluations = 1699 3397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.301 | 27.301 | 27.301 | 0.0 | 91.20 Neigh | 0.81024 | 0.81024 | 0.81024 | 0.0 | 2.71 Comm | 0.48383 | 0.48383 | 0.48383 | 0.0 | 1.62 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.019836 | 0.019836 | 0.019836 | 0.0 | 0.07 Other | | 1.319 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878799 -197.5513 -197.5513 9.3975261 -70.656953 -1.4635829 100.31311 -197.5513 0 1878800 -197.55139 -197.55139 -7.3746143 -11.580678 4.0261732 -14.569339 -197.55139 0 1878900 -197.55238 -197.55238 3.5222989 4.6703238 4.7605347 1.1360382 -197.55238 0 1879000 -197.55239 -197.55239 0.20501063 0.26968214 0.28520259 0.060147151 -197.55239 0 1879100 -197.55239 -197.55239 0.027698403 -0.037529765 -0.02191319 0.14253816 -197.55239 0 1879200 -197.55239 -197.55239 0.0021152355 0.0027178384 4.6085829e-05 0.0035817823 -197.55239 0 1879300 -197.55239 -197.55239 -0.00053411526 0.00013072513 -0.00059033719 -0.0011427337 -197.55239 0 1879400 -197.55239 -197.55239 4.5627393e-05 6.1638711e-05 -8.0666427e-05 0.0001559099 -197.55239 0 1879450 -197.55239 -197.55239 -4.0683086e-05 -6.2738458e-05 -4.0211331e-05 -1.9099469e-05 -197.55239 0 Loop time of 11.922 on 1 procs for 651 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 = -197.551302626 -197.552393704 -197.552393704 Force two-norm initial, final = 0.402212 2.52319e-07 Force max component initial, final = 0.322611 2.01848e-07 Final line search alpha, max atom move = 1 2.01848e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 86.50 Neigh | 0.78133 | 0.78133 | 0.78133 | 0.0 | 6.55 Comm | 0.29431 | 0.29431 | 0.29431 | 0.0 | 2.47 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.02 Other | | 0.5321 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 140 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879450 -197.51296 -197.51296 9.5462362 -43.062621 -10.549929 82.251259 -197.51296 0 1879500 -197.51357 -197.51357 -1.4745598 1.2721945 -5.4141829 -0.28169085 -197.51357 0 1879600 -197.51359 -197.51359 0.38480367 0.82039583 -0.18842123 0.52243641 -197.51359 0 1879700 -197.51359 -197.51359 -0.073459287 -0.043142155 -0.11795025 -0.059285461 -197.51359 0 1879800 -197.51359 -197.51359 0.010468081 0.0099972166 0.013815163 0.0075918643 -197.51359 0 1879900 -197.51359 -197.51359 -1.0266404e-05 -1.8463021e-05 -6.7510892e-05 5.5174701e-05 -197.51359 0 1879967 -197.51359 -197.51359 1.3533158e-05 -7.5589842e-07 2.5778556e-05 1.5576817e-05 -197.51359 0 Loop time of 9.24986 on 1 procs for 517 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 = -197.512956652 -197.513589665 -197.513589665 Force two-norm initial, final = 0.30646 1.01255e-07 Force max component initial, final = 0.264564 8.29231e-08 Final line search alpha, max atom move = 1 8.29231e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2406 | 8.2406 | 8.2406 | 0.0 | 89.09 Neigh | 0.29061 | 0.29061 | 0.29061 | 0.0 | 3.14 Comm | 0.24952 | 0.24952 | 0.24952 | 0.0 | 2.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.02 Other | | 0.4676 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 63 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 : 1879967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879967 -197.48701 -197.48701 15.539796 -16.991086 -2.2026063 65.813082 -197.48701 0 1880000 -197.48733 -197.48733 -2.4304213 -1.5895077 -3.5372863 -2.1644699 -197.48733 0 1880100 -197.48735 -197.48735 -0.073053781 -0.019855085 -0.071520632 -0.12778563 -197.48735 0 1880200 -197.48735 -197.48735 -0.020045607 0.015133392 -0.017830603 -0.057439609 -197.48735 0 1880300 -197.48735 -197.48735 -0.0069998682 -0.009237501 -0.001973757 -0.0097883465 -197.48735 0 1880400 -197.48735 -197.48735 -0.00019044529 -0.00092949158 -0.00091887221 0.0012770279 -197.48735 0 1880491 -197.48735 -197.48735 3.2963091e-07 3.2897342e-07 1.0005731e-05 -9.3458118e-06 -197.48735 0 Loop time of 9.29532 on 1 procs for 524 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 = -197.487010416 -197.487349815 -197.487349815 Force two-norm initial, final = 0.223064 4.94842e-08 Force max component initial, final = 0.21171 3.219e-08 Final line search alpha, max atom move = 1 3.219e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4676 | 8.4676 | 8.4676 | 0.0 | 91.10 Neigh | 0.19647 | 0.19647 | 0.19647 | 0.0 | 2.11 Comm | 0.18035 | 0.18035 | 0.18035 | 0.0 | 1.94 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.23 Other | | 0.4291 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1880491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880491 -197.4735 -197.4735 15.71078 -13.784447 4.3693038 56.547482 -197.4735 0 1880500 -197.47358 -197.47358 4.7392623 9.5893458 19.010795 -14.382354 -197.47358 0 1880600 -197.47364 -197.47364 -2.0616353 -2.5953882 -1.904729 -1.6847888 -197.47364 0 1880700 -197.47365 -197.47365 -0.29699873 -0.42231681 -0.31356119 -0.1551182 -197.47365 0 1880800 -197.47365 -197.47365 -0.11109794 -0.14399442 -0.12355335 -0.065746052 -197.47365 0 1880900 -197.47365 -197.47365 0.033197481 -0.18165289 0.19773178 0.083513557 -197.47365 0 1881000 -197.47365 -197.47365 0.0026709732 0.0039932204 0.00046896916 0.0035507299 -197.47365 0 1881100 -197.47365 -197.47365 -0.0012357718 -0.0018840536 -0.0014418203 -0.00038144154 -197.47365 0 1881200 -197.47365 -197.47365 -0.00036981263 -0.001483553 0.0036343842 -0.0032602691 -197.47365 0 1881250 -197.47365 -197.47365 2.7629529e-06 0.00084152645 -0.0011159135 0.00028267593 -197.47365 0 Loop time of 13.2361 on 1 procs for 759 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 = -197.47349509 -197.473646212 -197.473646212 Force two-norm initial, final = 0.189306 4.60058e-06 Force max component initial, final = 0.181926 3.59045e-06 Final line search alpha, max atom move = 1 3.59045e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.026 | 12.026 | 12.026 | 0.0 | 90.86 Neigh | 0.23206 | 0.23206 | 0.23206 | 0.0 | 1.75 Comm | 0.26207 | 0.26207 | 0.26207 | 0.0 | 1.98 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.043087 | 0.043087 | 0.043087 | 0.0 | 0.33 Other | | 0.6723 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 1881250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881250 -197.47328 -197.47328 0.17508785 -1.8016858 1.4805234 0.84642592 -197.47328 0 1881300 -197.47328 -197.47328 -0.3358057 -1.1472524 -0.11780536 0.25764062 -197.47328 0 1881400 -197.47328 -197.47328 0.014674552 0.045913892 0.0077423153 -0.0096325524 -197.47328 0 1881500 -197.47328 -197.47328 0.011898688 0.012016272 0.026470069 -0.0027902783 -197.47328 0 1881600 -197.47328 -197.47328 -0.00073034729 -0.0028390417 -0.001952859 0.0026008588 -197.47328 0 1881700 -197.47328 -197.47328 -8.4854632e-07 4.5529206e-06 -6.0166487e-06 -1.0819108e-06 -197.47328 0 1881800 -197.47328 -197.47328 8.221458e-11 -5.9018872e-09 -8.2074873e-09 1.4356018e-08 -197.47328 0 1881900 -197.47328 -197.47328 -5.1839655e-09 -8.0130404e-09 1.202649e-09 -8.741505e-09 -197.47328 0 1881904 -197.47328 -197.47328 -8.5831989e-10 -1.7079194e-09 -5.6587685e-11 -8.1045263e-10 -197.47328 0 Loop time of 11.1919 on 1 procs for 654 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 = -197.47327989 -197.473284342 -197.473284342 Force two-norm initial, final = 0.00928535 1.33203e-11 Force max component initial, final = 0.0057971 5.49545e-12 Final line search alpha, max atom move = 1 5.49545e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.198 | 10.198 | 10.198 | 0.0 | 91.12 Neigh | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.20 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 1.51 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Other | | 0.8018 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1881904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881904 -197.48623 -197.48623 2.7615989 18.997969 -1.3742021 -9.3389696 -197.48623 0 1882000 -197.48631 -197.48631 0.59204098 1.4208656 0.66892461 -0.31366728 -197.48631 0 1882100 -197.48631 -197.48631 -0.06667281 1.4102156 0.33961042 -1.9498445 -197.48631 0 1882200 -197.48632 -197.48632 -0.11813449 -0.11152182 -0.090507033 -0.15237461 -197.48632 0 1882300 -197.48632 -197.48632 -0.00052295712 -0.0069068978 0.01908756 -0.013749533 -197.48632 0 1882400 -197.48632 -197.48632 0.0062402506 0.0015311796 0.0090286944 0.0081608779 -197.48632 0 1882500 -197.48632 -197.48632 0.00016194688 0.0011471561 -0.00036396163 -0.00029735379 -197.48632 0 1882552 -197.48632 -197.48632 4.286402e-05 5.5530409e-05 6.545601e-05 7.6056426e-06 -197.48632 0 Loop time of 11.447 on 1 procs for 648 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 = -197.486233724 -197.486316724 -197.486316724 Force two-norm initial, final = 0.0712561 6.02277e-07 Force max component initial, final = 0.0611279 2.1062e-07 Final line search alpha, max atom move = 1 2.1062e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.367 | 10.367 | 10.367 | 0.0 | 90.56 Neigh | 0.27834 | 0.27834 | 0.27834 | 0.0 | 2.43 Comm | 0.2885 | 0.2885 | 0.2885 | 0.0 | 2.52 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.18 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.01 Other | | 0.4915 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23324 ave 23324 max 23324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23324 Ave neighs/atom = 201.069 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 : 1882552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882552 -197.51141 -197.51141 -23.93921 20.258587 -7.1937455 -84.882472 -197.51141 0 1882600 -197.51181 -197.51181 -10.660519 -12.215407 -8.8056792 -10.960471 -197.51181 0 1882700 -197.51185 -197.51185 1.5975811 2.6037342 2.4002466 -0.21123743 -197.51185 0 1882800 -197.51186 -197.51186 0.0076473443 0.20065218 0.19416058 -0.37187073 -197.51186 0 1882900 -197.51186 -197.51186 0.15142672 0.36802662 0.094121627 -0.0078680701 -197.51186 0 1883000 -197.51186 -197.51186 -0.021683575 -0.1568286 0.078380977 0.013396894 -197.51186 0 1883100 -197.51186 -197.51186 -0.021890887 0.023133971 -0.14702548 0.058218846 -197.51186 0 1883200 -197.51186 -197.51186 0.057175223 0.016492466 0.098165833 0.05686737 -197.51186 0 1883300 -197.51186 -197.51186 0.080615602 0.056466749 0.034928996 0.15045106 -197.51186 0 1883400 -197.51186 -197.51186 0.020992197 0.010072991 0.022097559 0.030806042 -197.51186 0 1883500 -197.51186 -197.51186 0.0012210242 -0.0068944571 0.0065164947 0.004041035 -197.51186 0 1883600 -197.51186 -197.51186 0.00061930344 -0.003052821 0.0029304121 0.0019803192 -197.51186 0 1883660 -197.51186 -197.51186 -9.0997253e-06 -5.8578268e-05 4.2078912e-05 -1.079982e-05 -197.51186 0 Loop time of 20.0204 on 1 procs for 1108 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.511410206 -197.511861442 -197.511861442 Force two-norm initial, final = 0.285037 6.76412e-07 Force max component initial, final = 0.27312 1.88432e-07 Final line search alpha, max atom move = 0.5 9.42158e-08 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.242 | 17.242 | 17.242 | 0.0 | 86.12 Neigh | 1.061 | 1.061 | 1.061 | 0.0 | 5.30 Comm | 0.47165 | 0.47165 | 0.47165 | 0.0 | 2.36 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.018626 | 0.018626 | 0.018626 | 0.0 | 0.09 Other | | 1.226 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 211 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883660 -197.5489 -197.5489 -20.441838 41.419058 4.3374835 -107.08205 -197.5489 0 1883700 -197.54961 -197.54961 0.0844324 11.857685 -1.5232013 -10.081187 -197.54961 0 1883800 -197.54965 -197.54965 0.32745278 1.0388127 2.4255016 -2.481956 -197.54965 0 1883900 -197.54966 -197.54966 0.27491658 -1.0227876 -0.33837919 2.1859165 -197.54966 0 1884000 -197.54966 -197.54966 -0.54076347 -0.35530459 0.31849203 -1.5854778 -197.54966 0 1884100 -197.54966 -197.54966 0.044413427 -0.17144019 0.15986983 0.14481063 -197.54966 0 1884200 -197.54966 -197.54966 0.012882205 0.0075718659 0.020492219 0.01058253 -197.54966 0 1884274 -197.54966 -197.54966 0.0049452473 -0.00063553709 0.0084550731 0.007016206 -197.54966 0 Loop time of 11.9223 on 1 procs for 614 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 = -197.548904323 -197.549663121 -197.549663121 Force two-norm initial, final = 0.374459 3.63664e-05 Force max component initial, final = 0.344482 2.71966e-05 Final line search alpha, max atom move = 1 2.71966e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9224 | 9.9224 | 9.9224 | 0.0 | 83.23 Neigh | 1.1984 | 1.1984 | 1.1984 | 0.0 | 10.05 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 1.35 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.639 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884274 -197.59771 -197.59771 -25.450743 50.088348 -3.4339603 -123.00662 -197.59771 0 1884300 -197.59875 -197.59875 13.233089 21.390933 6.4352316 11.873103 -197.59875 0 1884400 -197.59886 -197.59886 -5.2571917 -6.1880864 -3.1249474 -6.4585412 -197.59886 0 1884500 -197.59888 -197.59888 -0.1047487 0.016838088 0.2714819 -0.6025661 -197.59888 0 1884600 -197.59889 -197.59889 -0.096321871 -0.10269725 0.053459016 -0.23972738 -197.59889 0 1884700 -197.59889 -197.59889 -0.052120265 0.113378 -0.20089104 -0.068847758 -197.59889 0 1884800 -197.59889 -197.59889 -0.0058728862 0.076865596 -0.007810931 -0.086673324 -197.59889 0 1884887 -197.59889 -197.59889 0.007428012 0.011224563 -0.003305938 0.014365411 -197.59889 0 Loop time of 11.9018 on 1 procs for 613 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 = -197.597708327 -197.598885905 -197.598885905 Force two-norm initial, final = 0.434156 7.93584e-05 Force max component initial, final = 0.395645 4.62096e-05 Final line search alpha, max atom move = 1 4.62096e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9701 | 9.9701 | 9.9701 | 0.0 | 83.77 Neigh | 1.1435 | 1.1435 | 1.1435 | 0.0 | 9.61 Comm | 0.20033 | 0.20033 | 0.20033 | 0.0 | 1.68 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.5864 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 237 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884887 -197.65629 -197.65629 -23.423346 55.7218 16.813655 -142.80549 -197.65629 0 1884900 -197.65761 -197.65761 -20.051603 -25.466211 -35.391268 0.70267 -197.65761 0 1885000 -197.65796 -197.65796 -2.4906558 -1.4525285 -0.42174103 -5.5976978 -197.65796 0 1885100 -197.65797 -197.65797 -0.81778638 -0.15459088 0.47291273 -2.771681 -197.65797 0 1885200 -197.65797 -197.65797 -0.1048933 -0.36652839 -0.14418103 0.19602953 -197.65797 0 1885300 -197.65797 -197.65797 -0.0012968011 0.0091071784 -0.00012208779 -0.012875494 -197.65797 0 1885400 -197.65797 -197.65797 -7.2174058e-06 -9.0906754e-05 -4.8255063e-05 0.0001175096 -197.65797 0 1885403 -197.65797 -197.65797 3.8639959e-06 1.5354963e-05 -1.5495218e-05 1.1732243e-05 -197.65797 0 Loop time of 9.93106 on 1 procs for 516 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 = -197.656289023 -197.657968247 -197.657968247 Force two-norm initial, final = 0.50427 2.22562e-07 Force max component initial, final = 0.459232 4.98212e-08 Final line search alpha, max atom move = 1 4.98212e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3198 | 8.3198 | 8.3198 | 0.0 | 83.78 Neigh | 0.8545 | 0.8545 | 0.8545 | 0.0 | 8.60 Comm | 0.21859 | 0.21859 | 0.21859 | 0.0 | 2.20 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.5368 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23388 ave 23388 max 23388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23388 Ave neighs/atom = 201.621 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885403 -197.72306 -197.72306 -23.508597 62.7627 27.096778 -160.38527 -197.72306 0 1885500 -197.72518 -197.72518 3.4562302 -4.9321973 0.3358502 14.965038 -197.72518 0 1885600 -197.72521 -197.72521 -1.5790824 -1.9300619 -2.1953414 -0.6118438 -197.72521 0 1885700 -197.72521 -197.72521 0.057842913 -0.073734427 -0.17479894 0.42206211 -197.72521 0 1885800 -197.72521 -197.72521 0.0063123842 0.03911314 0.033539421 -0.053715408 -197.72521 0 1885900 -197.72521 -197.72521 0.00018521339 1.7005146e-05 -0.00064816579 0.0011868008 -197.72521 0 1886000 -197.72521 -197.72521 2.3891138e-06 1.439568e-06 1.834571e-06 3.8932023e-06 -197.72521 0 1886100 -197.72521 -197.72521 -2.4892218e-08 1.4382874e-08 -5.9587279e-08 -2.9472248e-08 -197.72521 0 1886139 -197.72521 -197.72521 1.1265212e-08 1.8858983e-08 3.3022489e-09 1.1634404e-08 -197.72521 0 Loop time of 13.6918 on 1 procs for 736 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 = -197.723056704 -197.725214516 -197.725214516 Force two-norm initial, final = 0.570071 7.50709e-11 Force max component initial, final = 0.515652 6.06078e-11 Final line search alpha, max atom move = 1 6.06078e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.782 | 11.782 | 11.782 | 0.0 | 86.05 Neigh | 0.9359 | 0.9359 | 0.9359 | 0.0 | 6.84 Comm | 0.16876 | 0.16876 | 0.16876 | 0.0 | 1.23 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.038402 | 0.038402 | 0.038402 | 0.0 | 0.28 Other | | 0.7665 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23396 ave 23396 max 23396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23396 Ave neighs/atom = 201.69 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886139 -197.79627 -197.79627 -25.838892 67.554479 31.634304 -176.70546 -197.79627 0 1886200 -197.799 -197.799 0.90812419 1.9882178 1.2728144 -0.53665962 -197.799 0 1886300 -197.7991 -197.7991 -0.79925499 0.043653615 -0.49128964 -1.9501289 -197.7991 0 1886400 -197.79911 -197.79911 0.14655309 0.16110531 0.20137196 0.077182011 -197.79911 0 1886500 -197.79911 -197.79911 -0.00055205186 -0.01230237 0.026685194 -0.01603898 -197.79911 0 1886600 -197.79911 -197.79911 0.041340143 0.069707942 0.020494733 0.033817755 -197.79911 0 1886700 -197.79911 -197.79911 0.0025551153 0.010476435 -0.010642873 0.0078317839 -197.79911 0 1886800 -197.79911 -197.79911 -0.0001223564 -0.00080709938 -0.0030861749 0.0035262051 -197.79911 0 1886869 -197.79911 -197.79911 -5.7317639e-06 -7.2593913e-06 -6.2926127e-06 -3.6432876e-06 -197.79911 0 Loop time of 13.8294 on 1 procs for 730 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.796270338 -197.79911267 -197.79911267 Force two-norm initial, final = 0.627023 1.23902e-06 Force max component initial, final = 0.568006 2.26907e-07 Final line search alpha, max atom move = 0.5 1.13453e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 83.35 Neigh | 1.085 | 1.085 | 1.085 | 0.0 | 7.85 Comm | 0.3106 | 0.3106 | 0.3106 | 0.0 | 2.25 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.01 Other | | 0.9051 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23425 ave 23425 max 23425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23425 Ave neighs/atom = 201.94 Neighbor list builds = 228 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886869 -197.87502 -197.87502 -33.976519 59.416195 31.212891 -192.55864 -197.87502 0 1886900 -197.87775 -197.87775 -19.132319 -22.97866 13.858199 -48.276498 -197.87775 0 1887000 -197.87833 -197.87833 -0.058919805 -3.3337973 -7.432064 10.589102 -197.87833 0 1887100 -197.87838 -197.87838 -1.0125642 -0.64954636 -0.98339523 -1.4047511 -197.87838 0 1887200 -197.87838 -197.87838 0.40476102 0.55104325 -0.13477801 0.79801781 -197.87838 0 1887300 -197.87839 -197.87839 -0.14326998 0.17112802 -0.34627491 -0.25466307 -197.87839 0 1887400 -197.87839 -197.87839 0.053710465 -0.0056980535 0.018793457 0.14803599 -197.87839 0 1887500 -197.87839 -197.87839 -0.0061264467 -0.0052400847 -0.015691007 0.002551752 -197.87839 0 1887600 -197.87839 -197.87839 -9.8736206e-05 -0.0020513169 0.00092137447 0.00083373383 -197.87839 0 1887700 -197.87839 -197.87839 -0.0053281598 -0.0064192093 -0.0052303371 -0.0043349329 -197.87839 0 1887800 -197.87839 -197.87839 -2.7352062e-05 7.431022e-05 0.00012993353 -0.00028629993 -197.87839 0 1887900 -197.87839 -197.87839 -4.0053804e-06 -6.4987879e-06 -8.0404679e-06 2.5231146e-06 -197.87839 0 1887909 -197.87839 -197.87839 3.6206614e-08 3.2690453e-07 -1.6082885e-07 -5.745584e-08 -197.87839 0 Loop time of 18.0124 on 1 procs for 1040 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 = -197.875021714 -197.878386185 -197.878386185 Force two-norm initial, final = 0.666495 4.08687e-09 Force max component initial, final = 0.618771 1.0498e-09 Final line search alpha, max atom move = 1 1.0498e-09 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 87.84 Neigh | 0.88139 | 0.88139 | 0.88139 | 0.0 | 4.89 Comm | 0.27649 | 0.27649 | 0.27649 | 0.0 | 1.53 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0020785 | 0.0020785 | 0.0020785 | 0.0 | 0.01 Other | | 1.029 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 193 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887909 -197.95712 -197.95712 -32.319937 49.92596 42.132296 -189.01807 -197.95712 0 1888000 -197.96037 -197.96037 -1.8446895 7.342811 -7.3190334 -5.5578461 -197.96037 0 1888100 -197.96054 -197.96054 1.41806 -2.0866578 2.9259754 3.4148624 -197.96054 0 1888200 -197.96057 -197.96057 -3.2292777 -1.7916329 -2.1620335 -5.7341666 -197.96057 0 1888300 -197.96057 -197.96057 0.51014405 1.2172218 0.93789274 -0.62468241 -197.96057 0 1888400 -197.96057 -197.96057 0.51209854 0.81113193 0.72159435 0.003569328 -197.96057 0 1888500 -197.96057 -197.96057 -0.31212452 -0.29478604 -0.30446433 -0.33712319 -197.96057 0 1888600 -197.96057 -197.96057 0.08896343 0.051999025 0.043094945 0.17179632 -197.96057 0 1888700 -197.96057 -197.96057 0.025114774 0.070902975 0.020620281 -0.016178933 -197.96057 0 1888800 -197.96057 -197.96057 -0.0025412752 -0.010717673 -0.0039362624 0.00703011 -197.96057 0 1888900 -197.96057 -197.96057 -0.0019154152 -0.004246398 0.015630988 -0.017130836 -197.96057 0 1889000 -197.96057 -197.96057 0.010124821 0.011450691 0.010058656 0.0088651181 -197.96057 0 1889100 -197.96057 -197.96057 0.00014849502 0.00040287666 -5.0798916e-05 9.3407334e-05 -197.96057 0 1889200 -197.96057 -197.96057 -1.7785695e-07 -2.2122692e-07 -2.165313e-07 -9.5812634e-08 -197.96057 0 1889285 -197.96057 -197.96057 2.4183126e-09 2.8195101e-08 -5.5827446e-09 -1.5357418e-08 -197.96057 0 Loop time of 23.6562 on 1 procs for 1376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.957120543 -197.960573504 -197.960573504 Force two-norm initial, final = 0.653933 1.10065e-10 Force max component initial, final = 0.607152 9.0515e-11 Final line search alpha, max atom move = 1 9.0515e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 85.91 Neigh | 1.4448 | 1.4448 | 1.4448 | 0.0 | 6.11 Comm | 0.39558 | 0.39558 | 0.39558 | 0.0 | 1.67 Output | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.07 Modify | 0.0027235 | 0.0027235 | 0.0027235 | 0.0 | 0.01 Other | | 1.474 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22890 ave 22890 max 22890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22890 Ave neighs/atom = 197.328 Neighbor list builds = 294 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889285 -198.03804 -198.03804 -31.674641 39.408708 41.734893 -176.16752 -198.03804 0 1889300 -198.04014 -198.04014 -7.1600144 15.687501 -38.513394 1.3458492 -198.04014 0 1889400 -198.04094 -198.04094 2.8088275 2.8318986 13.089422 -7.4948382 -198.04094 0 1889500 -198.04103 -198.04103 0.053749424 2.5037752 0.25770329 -2.6002302 -198.04103 0 1889600 -198.04106 -198.04106 0.27328087 -0.2548541 -0.20555513 1.2802518 -198.04106 0 1889700 -198.04108 -198.04108 -0.17428769 0.064448628 -0.23172532 -0.35558639 -198.04108 0 1889800 -198.04108 -198.04108 0.29246519 -0.08545867 1.0847023 -0.12184804 -198.04108 0 1889900 -198.04108 -198.04108 -0.53983318 -0.64131541 -0.59980864 -0.37837549 -198.04108 0 1890000 -198.04108 -198.04108 -0.019700721 -0.00012128723 -0.0045110987 -0.054469776 -198.04108 0 1890100 -198.04108 -198.04108 -0.00089445003 0.024179967 -0.0066226066 -0.020240711 -198.04108 0 1890200 -198.04108 -198.04108 0.0004409443 0.053443247 -0.023948637 -0.028171778 -198.04108 0 1890300 -198.04108 -198.04108 -0.0036537565 0.023022031 0.00075600387 -0.034739305 -198.04108 0 1890400 -198.04108 -198.04108 -0.020929137 -0.00095031472 -0.055692207 -0.0061448881 -198.04108 0 1890500 -198.04108 -198.04108 -0.00097727402 0.0045235392 -0.0042184682 -0.0032368931 -198.04108 0 1890600 -198.04108 -198.04108 -0.00011851662 -0.00017444134 -0.00016394807 -1.7160443e-05 -198.04108 0 1890641 -198.04108 -198.04108 3.1600067e-05 5.0237449e-05 0.00031396753 -0.00026940478 -198.04108 0 Loop time of 24.0682 on 1 procs for 1356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.038040884 -198.041078201 -198.041078201 Force two-norm initial, final = 0.606793 1.43942e-06 Force max component initial, final = 0.56567 1.00781e-06 Final line search alpha, max atom move = 1 1.00781e-06 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 85.70 Neigh | 1.7763 | 1.7763 | 1.7763 | 0.0 | 7.38 Comm | 0.59626 | 0.59626 | 0.59626 | 0.0 | 2.48 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0027397 | 0.0027397 | 0.0027397 | 0.0 | 0.01 Other | | 1.066 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 382 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890641 -198.11271 -198.11271 -25.867168 29.522933 51.584803 -158.70924 -198.11271 0 1890700 -198.11506 -198.11506 6.9106238 13.962796 3.0349235 3.734152 -198.11506 0 1890800 -198.1152 -198.1152 -5.322489 -2.4501565 -4.1904195 -9.3268909 -198.1152 0 1890900 -198.11524 -198.11524 -1.2180242 -0.31898289 -1.1204759 -2.2146136 -198.11524 0 1891000 -198.11525 -198.11525 -0.010702576 -0.1015282 0.097852434 -0.028431962 -198.11525 0 1891100 -198.11525 -198.11525 0.049520116 0.069590066 0.049747515 0.029222767 -198.11525 0 1891200 -198.11525 -198.11525 -0.099288823 -0.077766098 -0.19474504 -0.025355334 -198.11525 0 1891300 -198.11525 -198.11525 -0.0051153522 -0.03683891 -0.005038809 0.026531663 -198.11525 0 1891400 -198.11525 -198.11525 0.0022732557 0.0052101267 0.013469628 -0.011859988 -198.11525 0 1891500 -198.11525 -198.11525 6.5992718e-07 -6.1787568e-06 7.0602878e-06 1.0982505e-06 -198.11525 0 1891600 -198.11525 -198.11525 8.9987213e-07 9.2921802e-07 9.6420257e-07 8.061958e-07 -198.11525 0 1891629 -198.11525 -198.11525 2.0920977e-08 7.5314986e-09 1.5801315e-09 5.3651301e-08 -198.11525 0 Loop time of 17.3913 on 1 procs for 988 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112706872 -198.115253952 -198.115253952 Force two-norm initial, final = 0.554789 5.09646e-10 Force max component initial, final = 0.509456 1.72266e-10 Final line search alpha, max atom move = 1 1.72266e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.903 | 14.903 | 14.903 | 0.0 | 85.69 Neigh | 1.1473 | 1.1473 | 1.1473 | 0.0 | 6.60 Comm | 0.38244 | 0.38244 | 0.38244 | 0.0 | 2.20 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.13 Other | | 0.9359 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 248 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891629 -198.17715 -198.17715 -33.571216 -3.228787 44.012105 -141.49697 -198.17715 0 1891700 -198.17892 -198.17892 3.6538133 -0.53722496 0.26338639 11.235279 -198.17892 0 1891800 -198.17908 -198.17908 0.22596438 -0.46170342 0.21960742 0.91998913 -198.17908 0 1891900 -198.17908 -198.17908 -0.026450119 0.32722082 0.089024876 -0.49559606 -198.17908 0 1892000 -198.17908 -198.17908 0.21945942 -0.017336252 0.75974947 -0.084034954 -198.17908 0 1892100 -198.17908 -198.17908 0.0089510555 -0.1181976 0.16613023 -0.021079459 -198.17908 0 1892200 -198.17908 -198.17908 0.00073446578 -0.010931439 0.0040010913 0.0091337446 -198.17908 0 1892253 -198.17908 -198.17908 5.5746436e-05 7.9174876e-05 1.9863179e-05 6.8201253e-05 -198.17908 0 Loop time of 11.4008 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177148314 -198.1790846 -198.1790846 Force two-norm initial, final = 0.485093 4.17931e-07 Force max component initial, final = 0.454104 2.54027e-07 Final line search alpha, max atom move = 1 2.54027e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4853 | 9.4853 | 9.4853 | 0.0 | 83.20 Neigh | 1.0363 | 1.0363 | 1.0363 | 0.0 | 9.09 Comm | 0.24549 | 0.24549 | 0.24549 | 0.0 | 2.15 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.19 Other | | 0.6118 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23274 ave 23274 max 23274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23274 Ave neighs/atom = 200.638 Neighbor list builds = 230 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892253 -198.22745 -198.22745 -21.431448 -14.225116 57.544275 -107.6135 -198.22745 0 1892300 -198.2285 -198.2285 -4.1121658 2.7391395 -0.45471259 -14.620924 -198.2285 0 1892400 -198.22861 -198.22861 -0.64660091 -3.9595698 0.5594457 1.4603214 -198.22861 0 1892500 -198.22861 -198.22861 -0.019706305 0.6359687 -0.26829542 -0.42679219 -198.22861 0 1892600 -198.22861 -198.22861 0.034371462 -0.041012507 0.15157738 -0.0074504867 -198.22861 0 1892700 -198.22861 -198.22861 -0.015075001 -0.012476134 -0.030993824 -0.0017550441 -198.22861 0 1892800 -198.22861 -198.22861 -0.00021918677 -0.00018518682 -0.00077197932 0.00029960585 -198.22861 0 1892900 -198.22861 -198.22861 -1.878029e-06 1.7296479e-07 -1.5144404e-05 9.3373525e-06 -198.22861 0 1893000 -198.22861 -198.22861 6.0348361e-10 -1.4804198e-07 1.3049238e-07 1.9360046e-08 -198.22861 0 1893100 -198.22861 -198.22861 1.9243965e-08 2.7528009e-08 2.0247922e-08 9.9559634e-09 -198.22861 0 1893200 -198.22861 -198.22861 3.4767812e-09 1.1691706e-09 4.8028565e-09 4.4583165e-09 -198.22861 0 1893300 -198.22861 -198.22861 7.4491611e-10 7.8056692e-10 5.0640112e-10 9.4778028e-10 -198.22861 0 1893313 -198.22861 -198.22861 6.4317534e-10 2.0816627e-09 6.0632466e-10 -7.5846135e-10 -198.22861 0 Loop time of 18.0866 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.22745256 -198.228614783 -198.228614783 Force two-norm initial, final = 0.400929 8.58273e-12 Force max component initial, final = 0.345286 6.67847e-12 Final line search alpha, max atom move = 1 6.67847e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.986 | 15.986 | 15.986 | 0.0 | 88.39 Neigh | 0.7234 | 0.7234 | 0.7234 | 0.0 | 4.00 Comm | 0.40785 | 0.40785 | 0.40785 | 0.0 | 2.25 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.12 Other | | 0.9464 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23279 ave 23279 max 23279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23279 Ave neighs/atom = 200.681 Neighbor list builds = 144 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893313 -198.26093 -198.26093 -14.239772 -36.108838 64.586754 -71.197232 -198.26093 0 1893400 -198.26146 -198.26146 -0.71518809 -1.3705451 -1.8621538 1.0871347 -198.26146 0 1893500 -198.26148 -198.26148 -0.52493854 -0.91553551 -0.61542297 -0.043857142 -198.26148 0 1893600 -198.26148 -198.26148 0.048928638 0.060841823 0.32413743 -0.23819334 -198.26148 0 1893700 -198.26148 -198.26148 0.066914981 0.31549585 0.31396322 -0.42871412 -198.26148 0 1893800 -198.26148 -198.26148 -0.025383367 -0.062603041 0.018821124 -0.032368185 -198.26148 0 1893900 -198.26148 -198.26148 0.0021956471 0.0037917791 -0.0031159448 0.0059111069 -198.26148 0 1894000 -198.26148 -198.26148 -1.5716525e-05 5.121635e-05 4.1213917e-05 -0.00013957984 -198.26148 0 1894100 -198.26148 -198.26148 -6.6358253e-09 -1.9104815e-07 1.990031e-07 -2.7862433e-08 -198.26148 0 1894165 -198.26148 -198.26148 4.0476736e-08 3.4433593e-08 4.4824535e-08 4.2172081e-08 -198.26148 0 Loop time of 14.3548 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260929354 -198.261478351 -198.261478351 Force two-norm initial, final = 0.33306 2.27673e-10 Force max component initial, final = 0.22841 1.4375e-10 Final line search alpha, max atom move = 1 1.4375e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 88.79 Neigh | 0.51189 | 0.51189 | 0.51189 | 0.0 | 3.57 Comm | 0.2595 | 0.2595 | 0.2595 | 0.0 | 1.81 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 0.01 Other | | 0.8356 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23299 ave 23299 max 23299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23299 Ave neighs/atom = 200.853 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894165 -198.27709 -198.27709 -6.8263781 -55.891687 69.662567 -34.250014 -198.27709 0 1894200 -198.27726 -198.27726 1.1035864 -1.0670618 0.47560315 3.9022177 -198.27726 0 1894300 -198.27727 -198.27727 0.16292056 0.10729868 0.45780134 -0.076338351 -198.27727 0 1894400 -198.27727 -198.27727 -0.0065292717 -0.27664491 -0.13788201 0.3949391 -198.27727 0 1894500 -198.27727 -198.27727 -0.042571389 0.24340691 -0.066710502 -0.30441058 -198.27727 0 1894600 -198.27727 -198.27727 -0.0013244406 0.015191204 -0.01068498 -0.0084795456 -198.27727 0 1894700 -198.27727 -198.27727 -9.2670484e-05 -0.0024866145 0.00093281687 0.0012757862 -198.27727 0 1894775 -198.27727 -198.27727 4.3162961e-05 3.7012723e-05 5.0400533e-05 4.2075627e-05 -198.27727 0 Loop time of 10.3505 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 = -198.277089474 -198.277274204 -198.277274204 Force two-norm initial, final = 0.307823 2.77543e-07 Force max component initial, final = 0.223467 1.6162e-07 Final line search alpha, max atom move = 1 1.6162e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2023 | 9.2023 | 9.2023 | 0.0 | 88.91 Neigh | 0.34563 | 0.34563 | 0.34563 | 0.0 | 3.34 Comm | 0.18108 | 0.18108 | 0.18108 | 0.0 | 1.75 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.01 Other | | 0.6201 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 Neighbor list builds = 70 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 : 1894775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894775 -198.27731 -198.27731 0.094005957 -71.395525 72.067277 -0.3897348 -198.27731 0 1894800 -198.27739 -198.27739 1.3577596 0.66293085 -0.11116827 3.5215163 -198.27739 0 1894900 -198.27739 -198.27739 0.054644465 0.059544455 0.048944121 0.055444818 -198.27739 0 1895000 -198.27739 -198.27739 -0.00054842405 0.0053094879 0.018861265 -0.025816025 -198.27739 0 1895100 -198.27739 -198.27739 -0.00012955271 -7.1440828e-05 -0.00018411861 -0.0001330987 -198.27739 0 1895200 -198.27739 -198.27739 -1.0816865e-08 1.1792243e-07 7.9619799e-07 -9.4657101e-07 -198.27739 0 1895300 -198.27739 -198.27739 -1.3606139e-08 -9.346264e-09 -1.1227282e-08 -2.0244871e-08 -198.27739 0 1895359 -198.27739 -198.27739 -6.4832419e-10 1.5640577e-10 -2.0623193e-09 -3.9059072e-11 -198.27739 0 Loop time of 9.4884 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277306948 -198.277390883 -198.277390883 Force two-norm initial, final = 0.325466 6.82241e-12 Force max component initial, final = 0.231171 6.61315e-12 Final line search alpha, max atom move = 1 6.61315e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9097 | 8.9097 | 8.9097 | 0.0 | 93.90 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 0.33 Comm | 0.18415 | 0.18415 | 0.18415 | 0.0 | 1.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.3615 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1895359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895359 -198.26517 -198.26517 5.3562796 -90.456473 79.86773 26.657582 -198.26517 0 1895400 -198.26534 -198.26534 -0.81864807 -1.4173831 -2.3925807 1.3540196 -198.26534 0 1895500 -198.26535 -198.26535 0.068191138 -0.57628881 -0.70924855 1.4901108 -198.26535 0 1895600 -198.26535 -198.26535 -0.081280163 -0.45275576 -0.30064502 0.50956029 -198.26535 0 1895700 -198.26535 -198.26535 -0.16413009 -0.097292465 -0.04800646 -0.34709134 -198.26535 0 1895800 -198.26535 -198.26535 -0.010238833 0.0020890285 0.012694846 -0.045500374 -198.26535 0 1895900 -198.26535 -198.26535 -0.00079859416 -0.00057660144 -0.0031817956 0.0013626145 -198.26535 0 1896000 -198.26535 -198.26535 0.00099663627 0.0016757992 0.0030951589 -0.0017810493 -198.26535 0 1896027 -198.26535 -198.26535 0.00011076808 0.001838543 -0.0012191951 -0.00028704367 -198.26535 0 Loop time of 11.1176 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265170498 -198.265350136 -198.265350136 Force two-norm initial, final = 0.396855 7.37313e-06 Force max component initial, final = 0.290159 5.90015e-06 Final line search alpha, max atom move = 1 5.90015e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 91.77 Neigh | 0.11463 | 0.11463 | 0.11463 | 0.0 | 1.03 Comm | 0.21501 | 0.21501 | 0.21501 | 0.0 | 1.93 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.01 Other | | 0.5834 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1896027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896027 -198.27888 -198.27888 0.11896457 4.0616341 19.774072 -23.478813 -198.27888 0 1896100 -198.27896 -198.27896 -1.708005 -2.1546891 -0.73050782 -2.2388181 -198.27896 0 1896200 -198.27896 -198.27896 0.34022026 0.554597 0.33954518 0.12651861 -198.27896 0 1896300 -198.27896 -198.27896 -0.099561829 0.014639625 -0.11822433 -0.19510079 -198.27896 0 1896400 -198.27896 -198.27896 0.0074873828 0.0099999024 0.005475981 0.006986265 -198.27896 0 1896431 -198.27896 -198.27896 -1.030301e-05 -1.8929393e-06 -2.9894614e-05 8.7852321e-07 -198.27896 0 Loop time of 6.92321 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 = -198.278884691 -198.27895949 -198.27895949 Force two-norm initial, final = 0.101208 1.85733e-06 Force max component initial, final = 0.0753158 3.79526e-07 Final line search alpha, max atom move = 1 3.79526e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1323 | 6.1323 | 6.1323 | 0.0 | 88.58 Neigh | 0.30841 | 0.30841 | 0.30841 | 0.0 | 4.45 Comm | 0.08519 | 0.08519 | 0.08519 | 0.0 | 1.23 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.01 Other | | 0.3963 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1896431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896431 -198.26049 -198.26049 1.9130679 -98.358062 69.530934 34.566332 -198.26049 0 1896500 -198.26073 -198.26073 -0.41817639 -1.1949079 -0.030685332 -0.028935905 -198.26073 0 1896600 -198.26073 -198.26073 0.33486023 0.27667577 0.41584015 0.31206478 -198.26073 0 1896700 -198.26073 -198.26073 -0.01788711 -0.095961571 -0.011043424 0.053343664 -198.26073 0 1896800 -198.26073 -198.26073 0.0080926095 0.011954693 0.010867411 0.0014557237 -198.26073 0 1896900 -198.26073 -198.26073 0.00013456439 -0.00044803391 0.0012682699 -0.00041654283 -198.26073 0 1897000 -198.26073 -198.26073 2.6967351e-05 0.00012408332 -8.1953923e-05 3.877266e-05 -198.26073 0 1897100 -198.26073 -198.26073 2.6463789e-07 1.8755251e-06 -7.5519159e-07 -3.2641986e-07 -198.26073 0 1897200 -198.26073 -198.26073 -3.3784031e-09 -6.3694965e-09 1.5456753e-09 -5.311388e-09 -198.26073 0 1897258 -198.26073 -198.26073 1.1923768e-09 -7.3428525e-10 3.4187295e-09 8.9268627e-10 -198.26073 0 Loop time of 13.7745 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260488469 -198.260734242 -198.260734242 Force two-norm initial, final = 0.402923 1.50275e-11 Force max component initial, final = 0.315515 1.09632e-11 Final line search alpha, max atom move = 1 1.09632e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.516 | 12.516 | 12.516 | 0.0 | 90.86 Neigh | 0.26604 | 0.26604 | 0.26604 | 0.0 | 1.93 Comm | 0.35852 | 0.35852 | 0.35852 | 0.0 | 2.60 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.6323 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1897258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897258 -198.23675 -198.23675 10.587936 -83.72333 63.104634 52.382502 -198.23675 0 1897300 -198.23707 -198.23707 2.1668891 -0.8648527 4.035867 3.329653 -198.23707 0 1897400 -198.23708 -198.23708 0.13313985 1.8425773 -0.011035071 -1.4321227 -198.23708 0 1897500 -198.23709 -198.23709 -0.46821609 0.4669972 -0.35379925 -1.5178462 -198.23709 0 1897600 -198.23709 -198.23709 -0.029666055 -0.057737933 0.020351009 -0.051611241 -198.23709 0 1897700 -198.23709 -198.23709 -0.029021786 -0.060156382 -0.010395923 -0.016513053 -198.23709 0 1897800 -198.23709 -198.23709 -0.00087856852 0.0055808184 0.0015652322 -0.0097817562 -198.23709 0 1897900 -198.23709 -198.23709 0.00027828123 0.00025837649 0.00028210402 0.00029436316 -198.23709 0 1898000 -198.23709 -198.23709 0.00043379903 0.00042291544 0.00046210318 0.00041637847 -198.23709 0 1898013 -198.23709 -198.23709 -1.6557321e-05 -1.6619184e-05 -1.6402338e-05 -1.6650442e-05 -198.23709 0 Loop time of 12.7524 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 = -198.236752143 -198.237089056 -198.237089056 Force two-norm initial, final = 0.377664 1.17284e-07 Force max component initial, final = 0.268572 5.34073e-08 Final line search alpha, max atom move = 1 5.34073e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 89.33 Neigh | 0.28785 | 0.28785 | 0.28785 | 0.0 | 2.26 Comm | 0.32321 | 0.32321 | 0.32321 | 0.0 | 2.53 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.7479 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23090 ave 23090 max 23090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23090 Ave neighs/atom = 199.052 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 : 1898013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898013 -198.21124 -198.21124 11.734122 -75.021389 54.282368 55.941387 -198.21124 0 1898100 -198.21156 -198.21156 2.1613043 0.46284813 2.9123873 3.1086774 -198.21156 0 1898200 -198.21158 -198.21158 -0.62922623 1.4552447 -2.0439592 -1.2989643 -198.21158 0 1898300 -198.21159 -198.21159 0.068099208 0.14683192 -0.0015417461 0.059007451 -198.21159 0 1898400 -198.21159 -198.21159 -0.090859815 -0.1093344 -0.12081035 -0.042434696 -198.21159 0 1898500 -198.21159 -198.21159 -0.0073588828 -0.0098848601 -0.0078576201 -0.0043341682 -198.21159 0 1898600 -198.21159 -198.21159 -0.00024727458 -0.00066837218 0.00029893932 -0.00037239089 -198.21159 0 1898700 -198.21159 -198.21159 -2.2890078e-06 -1.5011295e-06 -6.5994206e-07 -4.7059519e-06 -198.21159 0 1898800 -198.21159 -198.21159 -2.4589264e-10 3.1573441e-09 2.8063333e-09 -6.7013552e-09 -198.21159 0 1898823 -198.21159 -198.21159 -1.2600356e-09 -1.142194e-08 -3.0527054e-09 1.0694538e-08 -198.21159 0 Loop time of 13.8011 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211240036 -198.211586579 -198.211586579 Force two-norm initial, final = 0.34911 5.23424e-11 Force max component initial, final = 0.240673 3.66565e-11 Final line search alpha, max atom move = 1 3.66565e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.189 | 12.189 | 12.189 | 0.0 | 88.32 Neigh | 0.59704 | 0.59704 | 0.59704 | 0.0 | 4.33 Comm | 0.22697 | 0.22697 | 0.22697 | 0.0 | 1.64 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.01 Other | | 0.786 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 1898823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898823 -198.18755 -198.18755 23.195734 -37.079213 46.774874 59.891542 -198.18755 0 1898900 -198.18786 -198.18786 -2.8766083 -2.6129067 -5.2267653 -0.79015301 -198.18786 0 1899000 -198.18787 -198.18787 -0.93660042 -0.80737816 -0.79065788 -1.2117652 -198.18787 0 1899100 -198.18787 -198.18787 -0.02639785 -0.034544448 0.0059035955 -0.050552699 -198.18787 0 1899200 -198.18787 -198.18787 0.046484463 0.016256021 0.085919153 0.037278216 -198.18787 0 1899269 -198.18787 -198.18787 4.5834144e-06 0.00010555659 -0.0011026885 0.0010108822 -198.18787 0 Loop time of 7.8886 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187550331 -198.187869087 -198.187869087 Force two-norm initial, final = 0.273761 5.01736e-06 Force max component initial, final = 0.19215 3.53772e-06 Final line search alpha, max atom move = 1 3.53772e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6999 | 6.6999 | 6.6999 | 0.0 | 84.93 Neigh | 0.50538 | 0.50538 | 0.50538 | 0.0 | 6.41 Comm | 0.18075 | 0.18075 | 0.18075 | 0.0 | 2.29 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.5015 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 120 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899269 -198.16965 -198.16965 20.246153 -28.07698 34.783372 54.032067 -198.16965 0 1899300 -198.16986 -198.16986 -0.20385818 -0.50974086 -0.3723781 0.27054442 -198.16986 0 1899400 -198.16988 -198.16988 -0.14341776 0.28019444 -0.46170412 -0.24874361 -198.16988 0 1899500 -198.16988 -198.16988 -0.03410837 -0.19681368 0.033492315 0.060996259 -198.16988 0 1899600 -198.16988 -198.16988 -0.083865256 -0.073299264 -0.019938339 -0.15835817 -198.16988 0 1899700 -198.16988 -198.16988 0.027849727 0.076742716 0.020092836 -0.013286371 -198.16988 0 1899800 -198.16988 -198.16988 0.0003687349 0.0003025371 0.00044111271 0.0003625549 -198.16988 0 1899900 -198.16988 -198.16988 3.0548515e-06 1.465929e-06 2.6762024e-06 5.0224233e-06 -198.16988 0 1899980 -198.16988 -198.16988 7.4405729e-09 2.5182733e-08 1.1480188e-07 -1.176629e-07 -198.16988 0 Loop time of 11.8671 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.169654381 -198.169880227 -198.169880227 Force two-norm initial, final = 0.226957 6.13637e-09 Force max component initial, final = 0.173375 1.06956e-09 Final line search alpha, max atom move = 0.5 5.34779e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.654 | 10.654 | 10.654 | 0.0 | 89.78 Neigh | 0.30908 | 0.30908 | 0.30908 | 0.0 | 2.60 Comm | 0.25824 | 0.25824 | 0.25824 | 0.0 | 2.18 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.017731 | 0.017731 | 0.017731 | 0.0 | 0.15 Other | | 0.6273 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 1899980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899980 -198.15912 -198.15912 4.5222285 -30.451896 17.171231 26.84735 -198.15912 0 1900000 -198.15919 -198.15919 -0.50175153 0.85279262 -2.2666699 -0.091377335 -198.15919 0 1900100 -198.1592 -198.1592 -1.7681109 -1.8523854 -1.6008416 -1.8511056 -198.1592 0 1900200 -198.15921 -198.15921 -0.11100921 0.057560103 -0.076933543 -0.31365418 -198.15921 0 1900300 -198.15921 -198.15921 0.030107683 0.030500769 0.028200721 0.031621559 -198.15921 0 1900400 -198.15921 -198.15921 -0.00088820598 -0.0014812113 -0.00044048229 -0.0007429244 -198.15921 0 1900500 -198.15921 -198.15921 -2.9428735e-05 -2.4028283e-05 -2.3808071e-05 -4.0449852e-05 -198.15921 0 1900600 -198.15921 -198.15921 -3.4016802e-08 -1.3893315e-07 -2.5102519e-07 2.8790793e-07 -198.15921 0 1900700 -198.15921 -198.15921 -1.1524734e-09 -8.7863891e-10 -4.9821452e-09 2.4033639e-09 -198.15921 0 1900713 -198.15921 -198.15921 -5.0383824e-09 -9.8580282e-09 -4.7516541e-09 -5.05465e-10 -198.15921 0 Loop time of 12.1806 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 = -198.159122871 -198.159206433 -198.159206433 Force two-norm initial, final = 0.142617 3.52292e-11 Force max component initial, final = 0.0977245 3.16405e-11 Final line search alpha, max atom move = 1 3.16405e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 91.03 Neigh | 0.14773 | 0.14773 | 0.14773 | 0.0 | 1.21 Comm | 0.29124 | 0.29124 | 0.29124 | 0.0 | 2.39 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.01 Other | | 0.6512 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23008 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 198.345 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 : 1900713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900713 -198.15576 -198.15576 -10.730061 -31.464603 1.2595469 -1.9851268 -198.15576 0 1900800 -198.15577 -198.15577 -0.053383988 -0.031722639 0.24928977 -0.37771909 -198.15577 0 1900900 -198.15577 -198.15577 -0.060628137 -0.054801477 -0.059999155 -0.067083779 -198.15577 0 1901000 -198.15577 -198.15577 -0.0094315689 -0.031784525 0.027137338 -0.02364752 -198.15577 0 1901100 -198.15577 -198.15577 -0.054205908 -0.011602658 -0.11472667 -0.036288401 -198.15577 0 1901200 -198.15577 -198.15577 -0.00055317517 0.0017747795 0.0047756932 -0.0082099982 -198.15577 0 1901300 -198.15577 -198.15577 -8.6233758e-06 0.0001697746 -0.00011036419 -8.5280538e-05 -198.15577 0 1901361 -198.15577 -198.15577 9.2516728e-07 7.7005408e-07 8.4212309e-07 1.1633247e-06 -198.15577 0 Loop time of 10.6259 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155763116 -198.155772792 -198.155772792 Force two-norm initial, final = 0.101408 1.0137e-08 Force max component initial, final = 0.100977 3.73312e-09 Final line search alpha, max atom move = 1 3.73312e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8123 | 9.8123 | 9.8123 | 0.0 | 92.34 Neigh | 0.023856 | 0.023856 | 0.023856 | 0.0 | 0.22 Comm | 0.23582 | 0.23582 | 0.23582 | 0.0 | 2.22 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.01 Other | | 0.5524 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1901361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901361 -198.15982 -198.15982 -7.9075749 -1.4745672 -9.6136484 -12.634509 -198.15982 0 1901400 -198.15984 -198.15984 0.16377461 0.89075157 0.19643301 -0.59586076 -198.15984 0 1901500 -198.15984 -198.15984 0.1047836 0.1032806 0.10094587 0.11012434 -198.15984 0 1901600 -198.15984 -198.15984 0.0010042091 0.048261673 -0.021003827 -0.024245219 -198.15984 0 1901700 -198.15984 -198.15984 -0.0042326223 -0.012103917 -0.0091444938 0.008550544 -198.15984 0 1901707 -198.15984 -198.15984 -0.0019378218 -0.001795661 -0.0016430639 -0.0023747405 -198.15984 0 Loop time of 5.742 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.159823938 -198.159837371 -198.159837371 Force two-norm initial, final = 0.0516832 1.3944e-05 Force max component initial, final = 0.0405445 7.62047e-06 Final line search alpha, max atom move = 1 7.62047e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.346 | 5.346 | 5.346 | 0.0 | 93.10 Neigh | 0.050739 | 0.050739 | 0.050739 | 0.0 | 0.88 Comm | 0.099461 | 0.099461 | 0.099461 | 0.0 | 1.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.01 Other | | 0.245 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23028 ave 23028 max 23028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23028 Ave neighs/atom = 198.517 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 : 1901707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901707 -198.17105 -198.17105 4.1087291 33.187049 -18.840452 -2.0204092 -198.17105 0 1901800 -198.17109 -198.17109 -0.94223187 -0.94115123 -0.45738771 -1.4281567 -198.17109 0 1901900 -198.17109 -198.17109 -0.38989455 -0.93281287 -0.59770702 0.36083623 -198.17109 0 1902000 -198.1711 -198.1711 -0.12210907 -0.4660154 -0.46213878 0.56182699 -198.1711 0 1902100 -198.1711 -198.1711 0.89239225 0.24158603 1.4032608 1.03233 -198.1711 0 1902200 -198.1711 -198.1711 -0.053274863 -0.14939519 -0.071414412 0.060985015 -198.1711 0 1902300 -198.1711 -198.1711 0.019663859 0.037850933 0.017258911 0.0038817341 -198.1711 0 1902400 -198.1711 -198.1711 -0.057753529 0.055603835 -0.21728072 -0.011583698 -198.1711 0 1902500 -198.1711 -198.1711 0.001606475 0.0047712731 0.0026494101 -0.0026012581 -198.1711 0 1902600 -198.1711 -198.1711 -0.00030962049 0.0029625692 -0.0047878488 0.00089641815 -198.1711 0 1902700 -198.1711 -198.1711 0.00022183507 -0.00020707461 0.00019250844 0.00068007138 -198.1711 0 1902795 -198.1711 -198.1711 -5.13198e-11 -2.3206539e-07 1.4724798e-07 8.4663449e-08 -198.1711 0 Loop time of 17.7606 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171048495 -198.171096055 -198.171096055 Force two-norm initial, final = 0.12362 1.27504e-08 Force max component initial, final = 0.106493 2.69499e-09 Final line search alpha, max atom move = 1 2.69499e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.26 | 16.26 | 16.26 | 0.0 | 91.55 Neigh | 0.090138 | 0.090138 | 0.090138 | 0.0 | 0.51 Comm | 0.41728 | 0.41728 | 0.41728 | 0.0 | 2.35 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.01858 | 0.01858 | 0.01858 | 0.0 | 0.10 Other | | 0.974 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 1902795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902795 -198.18933 -198.18933 0.71745594 52.049495 -32.336213 -17.560915 -198.18933 0 1902800 -198.18943 -198.18943 1.6948764 -1.873986 3.8629291 3.0956863 -198.18943 0 1902900 -198.18947 -198.18947 0.065512352 -0.12127114 -0.04312482 0.36093302 -198.18947 0 1903000 -198.18947 -198.18947 -0.17739467 -0.15423905 0.0076185503 -0.38556352 -198.18947 0 1903100 -198.18947 -198.18947 0.006624755 0.0094723306 0.0074145078 0.0029874266 -198.18947 0 1903154 -198.18947 -198.18947 -0.0058409475 -0.00819048 -0.0041781604 -0.005154202 -198.18947 0 Loop time of 6.10769 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18932725 -198.189468927 -198.189468927 Force two-norm initial, final = 0.206116 3.5242e-05 Force max component initial, final = 0.167024 2.62775e-05 Final line search alpha, max atom move = 1 2.62775e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3667 | 5.3667 | 5.3667 | 0.0 | 87.87 Neigh | 0.23111 | 0.23111 | 0.23111 | 0.0 | 3.78 Comm | 0.21233 | 0.21233 | 0.21233 | 0.0 | 3.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.01 Other | | 0.2966 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23274 ave 23274 max 23274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23274 Ave neighs/atom = 200.638 Neighbor list builds = 38 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 : 1903154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903154 -198.21307 -198.21307 -17.079276 45.027761 -45.217712 -51.047879 -198.21307 0 1903200 -198.21332 -198.21332 0.35381331 3.9562068 0.52297668 -3.4177435 -198.21332 0 1903300 -198.21334 -198.21334 0.40912447 0.31262817 0.22924852 0.68549671 -198.21334 0 1903400 -198.21334 -198.21334 -0.11675166 -0.15747863 -0.23507764 0.042301299 -198.21334 0 1903500 -198.21334 -198.21334 -0.055232275 -0.099621701 -0.093008906 0.026933784 -198.21334 0 1903600 -198.21334 -198.21334 -0.019869854 -0.033346163 0.02753234 -0.053795738 -198.21334 0 1903700 -198.21334 -198.21334 0.029386546 0.032728356 0.080321738 -0.024890455 -198.21334 0 1903800 -198.21334 -198.21334 -6.0233861e-05 0.019752017 -0.035060012 0.015127294 -198.21334 0 1903900 -198.21334 -198.21334 9.6540291e-05 -0.00064646816 0.0004736119 0.00046247713 -198.21334 0 1904000 -198.21334 -198.21334 2.0358699e-05 0.00033589348 -0.00027483284 1.5458909e-08 -198.21334 0 1904100 -198.21334 -198.21334 1.1999482e-07 1.9684393e-08 -1.1881708e-08 3.5218176e-07 -198.21334 0 1904200 -198.21334 -198.21334 2.0418191e-09 2.6286348e-09 2.6841642e-09 8.1265819e-10 -198.21334 0 1904300 -198.21334 -198.21334 -1.8794938e-09 -1.8362154e-09 -8.397646e-10 -2.9625015e-09 -198.21334 0 1904378 -198.21334 -198.21334 -2.0454916e-11 -2.7287681e-10 4.2417421e-11 1.6909464e-10 -198.21334 0 Loop time of 20.3985 on 1 procs for 1224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213066267 -198.213340613 -198.213340613 Force two-norm initial, final = 0.264489 1.45266e-12 Force max component initial, final = 0.16381 8.75381e-13 Final line search alpha, max atom move = 1 8.75381e-13 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 90.92 Neigh | 0.26156 | 0.26156 | 0.26156 | 0.0 | 1.28 Comm | 0.43552 | 0.43552 | 0.43552 | 0.0 | 2.14 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.01 Other | | 1.153 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 1904378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904378 -198.23936 -198.23936 -12.198333 72.281628 -53.855787 -55.02084 -198.23936 0 1904400 -198.23966 -198.23966 -2.4121721 -0.63641281 -3.1141793 -3.4859243 -198.23966 0 1904500 -198.23969 -198.23969 1.2457689 2.3377293 1.8332631 -0.4336856 -198.23969 0 1904600 -198.2397 -198.2397 -0.4026611 -0.32603463 -0.027051281 -0.85489738 -198.2397 0 1904700 -198.2397 -198.2397 0.1669871 0.17612742 0.27313528 0.051698613 -198.2397 0 1904800 -198.2397 -198.2397 -0.00020807403 0.0004851056 -0.0016158934 0.00050656569 -198.2397 0 1904900 -198.2397 -198.2397 -8.3169699e-06 -2.8310604e-05 -3.172059e-05 3.5080284e-05 -198.2397 0 1904977 -198.2397 -198.2397 8.3063652e-06 -4.8256173e-06 1.3160886e-05 1.6583827e-05 -198.2397 0 Loop time of 10.4687 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.239362101 -198.239701154 -198.239701154 Force two-norm initial, final = 0.340811 7.76803e-08 Force max component initial, final = 0.231924 5.32158e-08 Final line search alpha, max atom move = 1 5.32158e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2895 | 9.2895 | 9.2895 | 0.0 | 88.74 Neigh | 0.48714 | 0.48714 | 0.48714 | 0.0 | 4.65 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 1.61 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.01 Other | | 0.5214 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 128 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 : 1904977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904977 -198.26401 -198.26401 -11.139207 81.008396 -62.588585 -51.837432 -198.26401 0 1905000 -198.2643 -198.2643 0.71205595 -2.6701989 -3.8379157 8.6442824 -198.2643 0 1905100 -198.26433 -198.26433 -0.22253501 -0.45951711 -0.47802505 0.26993712 -198.26433 0 1905200 -198.26434 -198.26434 0.039067581 0.073632074 0.27905131 -0.23548064 -198.26434 0 1905300 -198.26434 -198.26434 0.031985488 0.3394653 -0.04607918 -0.19742965 -198.26434 0 1905400 -198.26434 -198.26434 -0.041932043 -0.065755347 -0.049535282 -0.010505501 -198.26434 0 1905500 -198.26434 -198.26434 -3.9309207e-05 -7.7012221e-05 6.2200697e-06 -4.7135469e-05 -198.26434 0 1905600 -198.26434 -198.26434 -1.8040912e-07 7.082538e-07 -3.00704e-06 1.7575589e-06 -198.26434 0 1905700 -198.26434 -198.26434 -4.1925978e-09 -1.5590136e-08 -1.0492073e-08 1.3504416e-08 -198.26434 0 1905800 -198.26434 -198.26434 7.3282368e-09 1.1149439e-08 2.6209844e-09 8.2142874e-09 -198.26434 0 1905819 -198.26434 -198.26434 4.9296781e-10 -1.1244948e-08 1.0739093e-09 1.1649942e-08 -198.26434 0 Loop time of 14.3134 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.264005203 -198.2643377 -198.2643377 Force two-norm initial, final = 0.3698 5.21563e-11 Force max component initial, final = 0.259905 3.73806e-11 Final line search alpha, max atom move = 1 3.73806e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.808 | 12.808 | 12.808 | 0.0 | 89.48 Neigh | 0.39815 | 0.39815 | 0.39815 | 0.0 | 2.78 Comm | 0.3177 | 0.3177 | 0.3177 | 0.0 | 2.22 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.038422 | 0.038422 | 0.038422 | 0.0 | 0.27 Other | | 0.751 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 Neighbor list builds = 104 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 : 1905819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905819 -198.28335 -198.28335 -8.5590136 84.479145 -69.365856 -40.790329 -198.28335 0 1905900 -198.2836 -198.2836 0.23141799 0.26053386 -0.269231 0.70295111 -198.2836 0 1906000 -198.2836 -198.2836 -0.017078112 0.0095544967 -0.025792712 -0.034996122 -198.2836 0 1906100 -198.2836 -198.2836 -0.0036047361 0.014965528 -0.021767329 -0.0040124071 -198.2836 0 1906200 -198.2836 -198.2836 0.00012156478 0.0012439257 -0.0014944834 0.00061525207 -198.2836 0 1906300 -198.2836 -198.2836 4.066953e-05 0.00033699258 -0.00059390039 0.0003789164 -198.2836 0 1906400 -198.2836 -198.2836 1.4931337e-08 -5.5851368e-09 -1.2232438e-07 1.7270353e-07 -198.2836 0 1906500 -198.2836 -198.2836 -1.0065688e-09 1.4300011e-09 4.4283969e-10 -4.8925471e-09 -198.2836 0 1906531 -198.2836 -198.2836 -2.958896e-09 -1.9124031e-09 3.5286082e-09 -1.0492893e-08 -198.2836 0 Loop time of 11.8559 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 = -198.283349883 -198.283601709 -198.283601709 Force two-norm initial, final = 0.375334 3.60985e-11 Force max component initial, final = 0.271022 3.36652e-11 Final line search alpha, max atom move = 1 3.36652e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.74 | 10.74 | 10.74 | 0.0 | 90.59 Neigh | 0.29384 | 0.29384 | 0.29384 | 0.0 | 2.48 Comm | 0.17673 | 0.17673 | 0.17673 | 0.0 | 1.49 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.18 Other | | 0.6233 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1906531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906531 -198.29348 -198.29348 -4.3653259 81.975094 -73.725793 -21.345279 -198.29348 0 1906600 -198.29361 -198.29361 1.4364846 1.5924181 0.20833531 2.5087003 -198.29361 0 1906700 -198.29362 -198.29362 0.11404649 -0.4604109 -0.33849803 1.1410484 -198.29362 0 1906800 -198.29362 -198.29362 -0.032796491 -0.062578836 -0.043315103 0.0075044649 -198.29362 0 1906900 -198.29362 -198.29362 0.00047363129 0.001926707 -0.00063612306 0.00013030996 -198.29362 0 1907000 -198.29362 -198.29362 0.00047881413 0.00054310811 0.00041180921 0.00048152506 -198.29362 0 1907100 -198.29362 -198.29362 1.3497233e-07 2.2548933e-07 2.6136481e-07 -8.1937164e-08 -198.29362 0 1907200 -198.29362 -198.29362 1.4683543e-08 1.5609564e-08 1.7659607e-08 1.0781458e-08 -198.29362 0 1907300 -198.29362 -198.29362 1.5485429e-08 2.8067447e-08 2.7043845e-09 1.5684456e-08 -198.29362 0 1907335 -198.29362 -198.29362 3.1429994e-10 -1.3212882e-09 5.801785e-10 1.6840095e-09 -198.29362 0 Loop time of 13.2832 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.293475446 -198.293615574 -198.293615574 Force two-norm initial, final = 0.360579 1.25868e-11 Force max component initial, final = 0.262975 5.40249e-12 Final line search alpha, max atom move = 1 5.40249e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 91.05 Neigh | 0.18683 | 0.18683 | 0.18683 | 0.0 | 1.41 Comm | 0.27753 | 0.27753 | 0.27753 | 0.0 | 2.09 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.01 Other | | 0.723 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1907335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907335 -198.29067 -198.29067 1.3542453 73.199338 -75.296964 6.1603615 -198.29067 0 1907400 -198.29076 -198.29076 0.65702512 0.79850726 0.33024845 0.84231964 -198.29076 0 1907500 -198.29076 -198.29076 0.031337598 0.23691244 -0.14437193 0.001472284 -198.29076 0 1907600 -198.29076 -198.29076 -0.085766034 0.07965806 -0.3039526 -0.03300356 -198.29076 0 1907700 -198.29077 -198.29077 0.17748677 0.45901575 0.22511283 -0.15166829 -198.29077 0 1907800 -198.29077 -198.29077 -0.0065835196 -0.062746129 0.0059774929 0.037018077 -198.29077 0 1907900 -198.29077 -198.29077 -0.085144215 -0.075222357 -0.15235045 -0.027859838 -198.29077 0 1908000 -198.29077 -198.29077 -0.022086247 -0.026180709 -0.01647954 -0.023598492 -198.29077 0 1908100 -198.29077 -198.29077 -0.00021111248 -0.0008366682 0.00056712037 -0.00036378961 -198.29077 0 1908200 -198.29077 -198.29077 -2.6311912e-06 8.3751972e-06 1.386577e-05 -3.0134541e-05 -198.29077 0 1908300 -198.29077 -198.29077 -8.2437482e-08 6.7050585e-07 1.6517311e-07 -1.0829914e-06 -198.29077 0 1908400 -198.29077 -198.29077 5.5671662e-09 7.5677371e-09 8.2524964e-09 8.812652e-10 -198.29077 0 1908500 -198.29077 -198.29077 1.1756042e-10 -1.1351155e-09 -1.8400524e-09 3.3278492e-09 -198.29077 0 1908600 -198.29077 -198.29077 9.2674591e-10 2.6350161e-09 -2.6189489e-09 2.7641705e-09 -198.29077 0 1908634 -198.29077 -198.29077 2.3343171e-10 -7.767602e-11 2.5502126e-10 5.2294988e-10 -198.29077 0 Loop time of 21.119 on 1 procs for 1299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.290672204 -198.290765169 -198.290765169 Force two-norm initial, final = 0.337532 2.51552e-12 Force max component initial, final = 0.241545 1.67755e-12 Final line search alpha, max atom move = 1 1.67755e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.602 | 19.602 | 19.602 | 0.0 | 92.82 Neigh | 0.09086 | 0.09086 | 0.09086 | 0.0 | 0.43 Comm | 0.26374 | 0.26374 | 0.26374 | 0.0 | 1.25 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0026555 | 0.0026555 | 0.0026555 | 0.0 | 0.01 Other | | 1.159 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23110 ave 23110 max 23110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23110 Ave neighs/atom = 199.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908634 -198.27209 -198.27209 8.2800139 58.516726 -73.919197 40.242513 -198.27209 0 1908700 -198.27229 -198.27229 -0.50467445 -3.5049762 0.34196651 1.6489864 -198.27229 0 1908800 -198.27231 -198.27231 0.19680505 0.28625004 -0.34672998 0.65089511 -198.27231 0 1908900 -198.27232 -198.27232 0.4015896 0.50746811 0.71927283 -0.021972143 -198.27232 0 1909000 -198.27232 -198.27232 0.38191111 0.36457999 0.30012126 0.48103208 -198.27232 0 1909100 -198.27232 -198.27232 0.004514977 0.0051998046 0.0021836016 0.0061615248 -198.27232 0 1909200 -198.27232 -198.27232 0.00077976718 0.00075063085 0.0006744328 0.00091423789 -198.27232 0 1909300 -198.27232 -198.27232 4.7505722e-05 2.6891955e-05 8.3669728e-05 3.1955481e-05 -198.27232 0 1909400 -198.27232 -198.27232 -3.5743211e-08 -1.6910568e-07 8.9417576e-08 -2.7541529e-08 -198.27232 0 Loop time of 13.0133 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.272085254 -198.272316313 -198.272316313 Force two-norm initial, final = 0.330065 2.58873e-09 Force max component initial, final = 0.237127 7.18495e-10 Final line search alpha, max atom move = 0.5 3.59248e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 87.94 Neigh | 0.50398 | 0.50398 | 0.50398 | 0.0 | 3.87 Comm | 0.26039 | 0.26039 | 0.26039 | 0.0 | 2.00 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.01 Other | | 0.8028 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23303 ave 23303 max 23303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23303 Ave neighs/atom = 200.888 Neighbor list builds = 103 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909400 -198.23635 -198.23635 15.857393 39.110444 -69.750175 78.211912 -198.23635 0 1909500 -198.23698 -198.23698 -0.7885232 -1.651986 2.1700456 -2.8836292 -198.23698 0 1909600 -198.23699 -198.23699 0.24496422 0.53473278 0.59614727 -0.39598739 -198.23699 0 1909700 -198.23699 -198.23699 -0.044765935 0.15665233 -0.033638563 -0.25731157 -198.23699 0 1909800 -198.23699 -198.23699 0.021459718 -0.12576789 -0.062968296 0.25311534 -198.23699 0 1909900 -198.23699 -198.23699 0.00059972448 0.0062006784 -0.0020385836 -0.0023629214 -198.23699 0 1910000 -198.23699 -198.23699 0.0011812235 0.0011606273 0.0016746017 0.00070844148 -198.23699 0 1910092 -198.23699 -198.23699 -6.5176467e-05 -0.00012539402 -0.0002246999 0.00015456452 -198.23699 0 Loop time of 11.6367 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.236351357 -198.236990305 -198.236990305 Force two-norm initial, final = 0.362891 9.6432e-07 Force max component initial, final = 0.25091 7.21135e-07 Final line search alpha, max atom move = 1 7.21135e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 89.94 Neigh | 0.31947 | 0.31947 | 0.31947 | 0.0 | 2.75 Comm | 0.27068 | 0.27068 | 0.27068 | 0.0 | 2.33 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.5794 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23322 ave 23322 max 23322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23322 Ave neighs/atom = 201.052 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 : 1910092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910092 -198.18398 -198.18398 23.372178 16.926295 -63.294632 116.48487 -198.18398 0 1910100 -198.18483 -198.18483 -0.49082963 8.4320086 24.924499 -34.828996 -198.18483 0 1910200 -198.18528 -198.18528 0.58608242 0.59680311 -0.061535663 1.2229798 -198.18528 0 1910300 -198.18528 -198.18528 0.38407885 0.022303734 0.46626267 0.66367013 -198.18528 0 1910400 -198.18528 -198.18528 -0.026463542 -0.25801899 -0.055452973 0.23408133 -198.18528 0 1910500 -198.18528 -198.18528 0.019583997 -0.0044699659 0.0024491857 0.060772771 -198.18528 0 1910600 -198.18528 -198.18528 0.016829287 0.03988898 -0.019617885 0.030216767 -198.18528 0 1910700 -198.18528 -198.18528 0.0013269989 -0.0022821798 0.005972072 0.00029110447 -198.18528 0 1910800 -198.18528 -198.18528 3.475151e-05 -0.000333228 -0.001180055 0.0016175375 -198.18528 0 1910900 -198.18528 -198.18528 1.7458871e-05 -2.8056387e-06 2.9721551e-05 2.5460701e-05 -198.18528 0 1911000 -198.18528 -198.18528 1.6475959e-08 -3.1211318e-08 2.5723261e-08 5.4915934e-08 -198.18528 0 1911100 -198.18528 -198.18528 4.5822752e-10 -2.979095e-09 2.908339e-09 1.4454385e-09 -198.18528 0 1911200 -198.18528 -198.18528 8.181195e-10 9.3519171e-10 1.3206965e-09 1.9847024e-10 -198.18528 0 1911300 -198.18528 -198.18528 5.8743409e-11 -2.6085773e-10 7.0065262e-10 -2.6356466e-10 -198.18528 0 1911307 -198.18528 -198.18528 -5.5688491e-10 -2.072654e-10 -9.3407014e-11 -1.3699823e-09 -198.18528 0 Loop time of 20.1568 on 1 procs for 1215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183978822 -198.185280739 -198.185280739 Force two-norm initial, final = 0.436137 4.75919e-12 Force max component initial, final = 0.373729 4.39457e-12 Final line search alpha, max atom move = 1 4.39457e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.428 | 18.428 | 18.428 | 0.0 | 91.42 Neigh | 0.40294 | 0.40294 | 0.40294 | 0.0 | 2.00 Comm | 0.36665 | 0.36665 | 0.36665 | 0.0 | 1.82 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.043055 | 0.043055 | 0.043055 | 0.0 | 0.21 Other | | 0.9156 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 100 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 : 1911307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911307 -198.11734 -198.11734 33.059766 -0.19221908 -52.656559 152.02808 -198.11734 0 1911400 -198.11941 -198.11941 -3.1057899 -2.9294702 -4.3905226 -1.9973769 -198.11941 0 1911500 -198.11945 -198.11945 -0.034459948 -1.0721408 -0.81611493 1.7848759 -198.11945 0 1911600 -198.11945 -198.11945 0.0099583561 0.058126346 0.026918452 -0.05516973 -198.11945 0 1911700 -198.11945 -198.11945 -0.0020330993 -0.022422807 -0.016466247 0.032789756 -198.11945 0 1911800 -198.11945 -198.11945 0.00099741592 0.00050258808 0.0018562008 0.00063345892 -198.11945 0 1911900 -198.11945 -198.11945 6.2041412e-05 7.2316479e-05 0.00013613316 -2.2325398e-05 -198.11945 0 1912000 -198.11945 -198.11945 1.6590031e-05 3.3074983e-05 4.3506845e-05 -2.6811735e-05 -198.11945 0 1912100 -198.11945 -198.11945 3.9371203e-07 6.5237229e-07 5.6748653e-07 -3.8722746e-08 -198.11945 0 1912200 -198.11945 -198.11945 8.0472854e-09 -6.1142382e-09 1.0699101e-08 1.9556993e-08 -198.11945 0 1912236 -198.11945 -198.11945 3.5141032e-09 4.2795011e-10 5.9409889e-09 4.1733707e-09 -198.11945 0 Loop time of 16.3312 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.117342373 -198.119454764 -198.119454764 Force two-norm initial, final = 0.526472 2.6191e-11 Force max component initial, final = 0.487835 1.90709e-11 Final line search alpha, max atom move = 1 1.90709e-11 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.026 | 14.026 | 14.026 | 0.0 | 85.88 Neigh | 1.1573 | 1.1573 | 1.1573 | 0.0 | 7.09 Comm | 0.40636 | 0.40636 | 0.40636 | 0.0 | 2.49 Output | 0.016638 | 0.016638 | 0.016638 | 0.0 | 0.10 Modify | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.01 Other | | 0.7234 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 218 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912236 -198.04045 -198.04045 47.093361 -19.05693 -40.646116 200.98313 -198.04045 0 1912300 -198.04337 -198.04337 13.120172 4.2731746 8.7161509 26.37119 -198.04337 0 1912400 -198.04352 -198.04352 -3.0652482 1.6002942 -0.2624393 -10.5336 -198.04352 0 1912500 -198.04357 -198.04357 0.71880739 -0.19296473 -0.17965687 2.5290438 -198.04357 0 1912600 -198.04358 -198.04358 -0.080676388 -0.14652855 -0.15112767 0.055627061 -198.04358 0 1912700 -198.04358 -198.04358 -0.55558305 -0.30228973 -0.69045939 -0.67400002 -198.04358 0 1912800 -198.04358 -198.04358 0.0062710388 0.006435789 0.077447056 -0.065069728 -198.04358 0 1912822 -198.04358 -198.04358 -0.0015339079 -0.0012220789 -0.0020194089 -0.0013602359 -198.04358 0 Loop time of 11.5622 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.04045386 -198.043581018 -198.043581018 Force two-norm initial, final = 0.672211 1.06075e-05 Force max component initial, final = 0.645059 6.4839e-06 Final line search alpha, max atom move = 1 6.4839e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8915 | 8.8915 | 8.8915 | 0.0 | 76.90 Neigh | 1.6953 | 1.6953 | 1.6953 | 0.0 | 14.66 Comm | 0.30675 | 0.30675 | 0.30675 | 0.0 | 2.65 Output | 0.020639 | 0.020639 | 0.020639 | 0.0 | 0.18 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.01 Other | | 0.6468 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 386 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912822 -197.95828 -197.95828 44.0117 -32.404142 -33.908223 198.34746 -197.95828 0 1912900 -197.96172 -197.96172 1.1601408 -8.3528117 16.755407 -4.9221729 -197.96172 0 1913000 -197.96192 -197.96192 3.4473275 6.3685073 3.8504603 0.12301483 -197.96192 0 1913100 -197.96196 -197.96196 -2.0152178 -1.5109438 2.1247302 -6.6594397 -197.96196 0 1913200 -197.96198 -197.96198 0.35413059 -0.16823356 1.9800705 -0.74944513 -197.96198 0 1913300 -197.96198 -197.96198 0.3206662 0.37454633 0.23530493 0.35214734 -197.96198 0 1913400 -197.96198 -197.96198 0.016423841 0.039875941 0.053428926 -0.044033343 -197.96198 0 1913500 -197.96198 -197.96198 0.05973742 0.056333502 0.042725712 0.080153045 -197.96198 0 1913600 -197.96198 -197.96198 0.047118455 0.041847265 0.06349367 0.03601443 -197.96198 0 1913700 -197.96198 -197.96198 0.0004893623 -0.00038670294 0.00094431982 0.00091047002 -197.96198 0 1913800 -197.96198 -197.96198 0.00020741923 0.00020222941 -0.0014819931 0.0019020214 -197.96198 0 1913900 -197.96198 -197.96198 -5.3894604e-06 -4.7709435e-05 3.5275851e-05 -3.7347973e-06 -197.96198 0 1913927 -197.96198 -197.96198 3.1643573e-06 9.2972138e-06 -6.7438028e-06 6.939661e-06 -197.96198 0 Loop time of 20.1997 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.958282534 -197.961981056 -197.961981056 Force two-norm initial, final = 0.667552 8.44874e-08 Force max component initial, final = 0.636791 2.98666e-08 Final line search alpha, max atom move = 1 2.98666e-08 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.715 | 16.715 | 16.715 | 0.0 | 82.75 Neigh | 2.1235 | 2.1235 | 2.1235 | 0.0 | 10.51 Comm | 0.36719 | 0.36719 | 0.36719 | 0.0 | 1.82 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0022197 | 0.0022197 | 0.0022197 | 0.0 | 0.01 Other | | 0.9917 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 414 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913927 -197.87586 -197.87586 38.398429 -56.02965 -31.17158 202.39652 -197.87586 0 1914000 -197.87923 -197.87923 8.3085941 -0.50319987 5.8604115 19.568571 -197.87923 0 1914100 -197.87935 -197.87935 0.52060325 4.0716327 6.9614514 -9.4712744 -197.87935 0 1914200 -197.87937 -197.87937 0.37566071 -0.9899666 -1.4498148 3.5667635 -197.87937 0 1914300 -197.87938 -197.87938 -0.017846674 -0.070607393 -0.10061433 0.1176817 -197.87938 0 1914400 -197.87938 -197.87938 -0.021942466 0.013592878 -0.038459551 -0.040960726 -197.87938 0 1914500 -197.87938 -197.87938 0.084915646 0.011946053 0.11301679 0.12978409 -197.87938 0 1914600 -197.87938 -197.87938 0.0033869067 0.00051235226 0.011462593 -0.001814225 -197.87938 0 1914700 -197.87938 -197.87938 -1.2000985e-06 3.9363783e-06 9.2417817e-06 -1.6778456e-05 -197.87938 0 1914781 -197.87938 -197.87938 4.4483507e-07 5.1171422e-07 3.4399784e-07 4.7879315e-07 -197.87938 0 Loop time of 15.6829 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.875856074 -197.879377835 -197.879377835 Force two-norm initial, final = 0.694987 7.05107e-09 Force max component initial, final = 0.650077 1.64448e-09 Final line search alpha, max atom move = 1 1.64448e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.772 | 12.772 | 12.772 | 0.0 | 81.44 Neigh | 1.8216 | 1.8216 | 1.8216 | 0.0 | 11.62 Comm | 0.32572 | 0.32572 | 0.32572 | 0.0 | 2.08 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.14 Other | | 0.7411 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 346 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914781 -197.79579 -197.79579 43.419316 -61.760689 -22.362409 214.38105 -197.79579 0 1914800 -197.79873 -197.79873 2.135308 -22.927112 -0.43278175 29.765818 -197.79873 0 1914900 -197.79926 -197.79926 2.0695602 0.77981715 -0.15768859 5.5865521 -197.79926 0 1915000 -197.79929 -197.79929 -0.60548692 -0.66992469 -1.0271729 -0.11936322 -197.79929 0 1915100 -197.7993 -197.7993 0.27494246 0.57469234 0.090733303 0.15940175 -197.7993 0 1915200 -197.7993 -197.7993 -0.076469715 0.022085465 -0.032012809 -0.2194818 -197.7993 0 1915300 -197.7993 -197.7993 -0.2343138 -0.21720198 -0.28597418 -0.19976524 -197.7993 0 1915400 -197.7993 -197.7993 -0.003930028 -0.034758184 0.012992467 0.0099756334 -197.7993 0 1915500 -197.7993 -197.7993 0.0020045538 -0.0090874223 0.0044409279 0.010660156 -197.7993 0 1915600 -197.7993 -197.7993 0.001870141 0.013189393 -0.0052433595 -0.0023356107 -197.7993 0 1915658 -197.7993 -197.7993 -0.00019324829 -0.00041631997 -9.9105356e-05 -6.4319531e-05 -197.7993 0 Loop time of 15.0467 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 = -197.795789846 -197.79930027 -197.79930027 Force two-norm initial, final = 0.73268 1.46813e-06 Force max component initial, final = 0.688819 1.33843e-06 Final line search alpha, max atom move = 1 1.33843e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.238 | 13.238 | 13.238 | 0.0 | 87.98 Neigh | 0.88919 | 0.88919 | 0.88919 | 0.0 | 5.91 Comm | 0.30558 | 0.30558 | 0.30558 | 0.0 | 2.03 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.15 Other | | 0.5917 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915658 -197.72062 -197.72062 35.637241 -65.289983 -18.469856 190.67156 -197.72062 0 1915700 -197.7233 -197.7233 -22.574553 -20.904652 -30.29672 -16.522287 -197.7233 0 1915800 -197.72348 -197.72348 -2.4097024 -4.7709986 -2.644907 0.1867983 -197.72348 0 1915900 -197.72349 -197.72349 0.29028442 0.23287027 0.44760254 0.19038046 -197.72349 0 1916000 -197.72349 -197.72349 -0.12110356 -0.082999641 0.076193875 -0.35650492 -197.72349 0 1916100 -197.72349 -197.72349 -0.032976102 -0.050132069 -0.01691242 -0.031883819 -197.72349 0 1916200 -197.72349 -197.72349 0.0002049909 -1.0225873e-05 0.00097660779 -0.00035140922 -197.72349 0 1916299 -197.72349 -197.72349 -6.8249759e-07 -3.7098081e-06 4.124175e-06 -2.4618597e-06 -197.72349 0 Loop time of 11.5887 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.720616193 -197.723490464 -197.723490464 Force two-norm initial, final = 0.662248 1.95532e-08 Force max component initial, final = 0.612851 1.32587e-08 Final line search alpha, max atom move = 1 1.32587e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4863 | 9.4863 | 9.4863 | 0.0 | 81.86 Neigh | 1.1114 | 1.1114 | 1.1114 | 0.0 | 9.59 Comm | 0.32299 | 0.32299 | 0.32299 | 0.0 | 2.79 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.01 Other | | 0.6664 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 Neighbor list builds = 220 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916299 -197.65148 -197.65148 27.19969 -63.823247 -15.425622 160.84794 -197.65148 0 1916300 -197.65166 -197.65166 -12.818985 -23.60503 -8.8479619 -6.0039628 -197.65166 0 1916400 -197.6538 -197.6538 -2.1306088 1.1288387 -1.0304421 -6.4902229 -197.6538 0 1916500 -197.65384 -197.65384 -0.39657068 -0.31077276 -0.34764976 -0.53128952 -197.65384 0 1916600 -197.65384 -197.65384 0.041492034 -0.7116423 -0.40685149 1.2429699 -197.65384 0 1916700 -197.65384 -197.65384 -0.0024176079 0.0011720246 -0.0061794064 -0.0022454418 -197.65384 0 1916722 -197.65384 -197.65384 -0.015690357 -0.0097075259 0.00018299854 -0.037546545 -197.65384 0 Loop time of 7.97609 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.651479494 -197.653836578 -197.653836578 Force two-norm initial, final = 0.569541 0.000129857 Force max component initial, final = 0.517131 0.000120694 Final line search alpha, max atom move = 1 0.000120694 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4829 | 6.4829 | 6.4829 | 0.0 | 81.28 Neigh | 1.0159 | 1.0159 | 1.0159 | 0.0 | 12.74 Comm | 0.19368 | 0.19368 | 0.19368 | 0.0 | 2.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.017106 | 0.017106 | 0.017106 | 0.0 | 0.21 Other | | 0.2663 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 218 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916722 -197.59071 -197.59071 14.581547 -69.541993 -18.621335 131.90797 -197.59071 0 1916800 -197.59232 -197.59232 1.3049731 1.6780562 -0.39413546 2.6309987 -197.59232 0 1916900 -197.59235 -197.59235 0.024402104 0.18531998 -0.083202546 -0.028911123 -197.59235 0 1917000 -197.59236 -197.59236 -0.04301283 0.0086206335 0.21517143 -0.35283055 -197.59236 0 1917100 -197.59236 -197.59236 -0.024965292 -0.12828955 0.052842815 0.00055085841 -197.59236 0 1917200 -197.59236 -197.59236 -0.00012167918 0.0026736195 -0.0046413996 0.0016027426 -197.59236 0 1917300 -197.59236 -197.59236 0.00016427769 0.00010975002 7.6881839e-05 0.0003062012 -197.59236 0 1917400 -197.59236 -197.59236 2.0953424e-06 -2.1783154e-06 3.318354e-06 5.1459886e-06 -197.59236 0 1917459 -197.59236 -197.59236 -3.3908996e-07 2.3188766e-06 2.2426154e-06 -5.5787619e-06 -197.59236 0 Loop time of 12.7083 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.590705909 -197.59235549 -197.59235549 Force two-norm initial, final = 0.492515 2.08696e-08 Force max component initial, final = 0.424196 1.79374e-08 Final line search alpha, max atom move = 1 1.79374e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 87.93 Neigh | 0.54859 | 0.54859 | 0.54859 | 0.0 | 4.32 Comm | 0.31065 | 0.31065 | 0.31065 | 0.0 | 2.44 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.01 Other | | 0.6724 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 Neighbor list builds = 123 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 : 1917459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917459 -197.54029 -197.54029 3.6106186 -71.732638 -16.24931 98.813804 -197.54029 0 1917500 -197.54124 -197.54124 2.6396373 11.759865 0.17800169 -4.0189548 -197.54124 0 1917600 -197.54128 -197.54128 0.47981891 0.031303389 0.85877395 0.54937938 -197.54128 0 1917700 -197.54128 -197.54128 -0.24165653 -0.25598946 -0.30412178 -0.16485834 -197.54128 0 1917800 -197.54128 -197.54128 0.28463428 0.23017556 0.1692516 0.45447567 -197.54128 0 1917900 -197.54128 -197.54128 0.049613113 0.0095792406 0.082936751 0.056323346 -197.54128 0 1918000 -197.54128 -197.54128 -0.0078304797 -0.0040198621 0.009965251 -0.029436828 -197.54128 0 1918100 -197.54128 -197.54128 -0.018498489 -0.0075642008 -0.036240809 -0.011690458 -197.54128 0 1918200 -197.54128 -197.54128 -5.7756285e-05 -0.0075471121 0.013217118 -0.0058432743 -197.54128 0 1918300 -197.54128 -197.54128 0.00067121585 0.0012268889 0.0019555679 -0.0011688093 -197.54128 0 1918400 -197.54128 -197.54128 0.00019049002 -0.00021279181 0.00099449189 -0.00021023003 -197.54128 0 1918500 -197.54128 -197.54128 6.9933162e-05 -0.00024679105 0.00023007101 0.00022651953 -197.54128 0 1918600 -197.54128 -197.54128 8.2559693e-08 8.4343613e-08 8.3345113e-08 7.9990353e-08 -197.54128 0 1918700 -197.54128 -197.54128 -2.2314357e-10 2.9897498e-09 3.9142389e-11 -3.6983229e-09 -197.54128 0 1918800 -197.54128 -197.54128 7.3473928e-10 6.1364658e-10 8.8425127e-10 7.0631998e-10 -197.54128 0 1918885 -197.54128 -197.54128 -3.6712863e-10 -2.2559516e-10 -1.0952384e-09 2.1944762e-10 -197.54128 0 Loop time of 23.5979 on 1 procs for 1426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.540285891 -197.541280896 -197.541280896 Force two-norm initial, final = 0.403537 4.25083e-12 Force max component initial, final = 0.317826 3.52279e-12 Final line search alpha, max atom move = 1 3.52279e-12 Iterations, force evaluations = 1426 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.519 | 21.519 | 21.519 | 0.0 | 91.19 Neigh | 0.22418 | 0.22418 | 0.22418 | 0.0 | 0.95 Comm | 0.44937 | 0.44937 | 0.44937 | 0.0 | 1.90 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0030515 | 0.0030515 | 0.0030515 | 0.0 | 0.01 Other | | 1.402 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23348 ave 23348 max 23348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23348 Ave neighs/atom = 201.276 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 : 1918885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918885 -197.50163 -197.50163 15.812939 -38.351271 -5.0574226 90.847509 -197.50163 0 1918900 -197.50219 -197.50219 -1.6121771 -1.5632677 -2.3226601 -0.95060363 -197.50219 0 1919000 -197.50229 -197.50229 -0.32260637 -1.5634221 -0.18589409 0.78149707 -197.50229 0 1919100 -197.5023 -197.5023 -0.098941845 -0.19691392 -0.01441942 -0.085492198 -197.5023 0 1919200 -197.5023 -197.5023 0.12447059 0.20391344 -0.0030940712 0.17259239 -197.5023 0 1919300 -197.5023 -197.5023 0.03897448 -0.011413796 0.054288106 0.07404913 -197.5023 0 1919400 -197.5023 -197.5023 -0.018567895 -0.0067339358 -0.042602008 -0.0063677411 -197.5023 0 1919500 -197.5023 -197.5023 -0.00068760916 0.0038816272 -0.0031924306 -0.0027520241 -197.5023 0 1919565 -197.5023 -197.5023 -0.0048493193 -0.018067662 -0.0023844698 0.0059041736 -197.5023 0 Loop time of 11.6125 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.501625764 -197.502304018 -197.502304018 Force two-norm initial, final = 0.323616 6.28662e-05 Force max component initial, final = 0.292222 5.81323e-05 Final line search alpha, max atom move = 1 5.81323e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 89.56 Neigh | 0.46207 | 0.46207 | 0.46207 | 0.0 | 3.98 Comm | 0.29684 | 0.29684 | 0.29684 | 0.0 | 2.56 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014446 | 0.0014446 | 0.0014446 | 0.0 | 0.01 Other | | 0.4522 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23360 ave 23360 max 23360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23360 Ave neighs/atom = 201.379 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 : 1919565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919565 -197.47546 -197.47546 9.8439086 -22.805277 1.4236124 50.91339 -197.47546 0 1919600 -197.47574 -197.47574 7.2991849 4.2076729 9.2438458 8.4460358 -197.47574 0 1919700 -197.47577 -197.47577 -0.21796784 0.62250525 1.096698 -2.3731068 -197.47577 0 1919800 -197.47578 -197.47578 -0.4595687 -0.39995849 -0.5432864 -0.4354612 -197.47578 0 1919900 -197.47578 -197.47578 0.14803904 0.13990297 0.17624623 0.12796792 -197.47578 0 1920000 -197.47578 -197.47578 -0.16889115 -0.21567889 -0.1970093 -0.093985265 -197.47578 0 1920091 -197.47578 -197.47578 -0.0018678082 -0.0084682374 -0.0032411808 0.0061059938 -197.47578 0 Loop time of 9.2515 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.475463914 -197.475778668 -197.475778668 Force two-norm initial, final = 0.184315 4.00489e-05 Force max component initial, final = 0.163794 2.72485e-05 Final line search alpha, max atom move = 1 2.72485e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.02 | 8.02 | 8.02 | 0.0 | 86.69 Neigh | 0.57516 | 0.57516 | 0.57516 | 0.0 | 6.22 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 1.87 Output | 0.020471 | 0.020471 | 0.020471 | 0.0 | 0.22 Modify | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.23 Other | | 0.4409 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 128 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920091 -197.46185 -197.46185 9.8674786 -14.057861 2.4429696 41.217328 -197.46185 0 1920100 -197.46193 -197.46193 2.7564247 15.351824 -11.093556 4.0110064 -197.46193 0 1920200 -197.46197 -197.46197 0.1660128 0.26268501 0.82978187 -0.59442847 -197.46197 0 1920300 -197.46197 -197.46197 0.14963267 0.15938385 0.17440128 0.11511288 -197.46197 0 1920400 -197.46197 -197.46197 -0.064190087 -0.095864458 -0.078806409 -0.017899393 -197.46197 0 1920500 -197.46197 -197.46197 -0.087275488 0.020396082 -0.16967623 -0.11254631 -197.46197 0 1920600 -197.46197 -197.46197 -0.0075902455 -0.0032629396 -0.011136025 -0.0083717717 -197.46197 0 1920700 -197.46197 -197.46197 -0.0078062107 -0.0072712395 -0.0090246031 -0.0071227895 -197.46197 0 1920800 -197.46197 -197.46197 -0.0021403244 0.0091804868 0.020783774 -0.036385234 -197.46197 0 1920900 -197.46197 -197.46197 -2.8983207e-06 -9.5912321e-05 5.888936e-05 2.8327999e-05 -197.46197 0 1920958 -197.46197 -197.46197 -8.5110715e-08 -1.1108825e-06 -1.1634206e-06 2.018971e-06 -197.46197 0 Loop time of 14.4269 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.461851798 -197.461973988 -197.461973988 Force two-norm initial, final = 0.141987 9.30521e-09 Force max component initial, final = 0.132617 6.49607e-09 Final line search alpha, max atom move = 1 6.49607e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.084 | 13.084 | 13.084 | 0.0 | 90.69 Neigh | 0.14482 | 0.14482 | 0.14482 | 0.0 | 1.00 Comm | 0.29466 | 0.29466 | 0.29466 | 0.0 | 2.04 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022354 | 0.022354 | 0.022354 | 0.0 | 0.15 Other | | 0.8804 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23336 ave 23336 max 23336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23336 Ave neighs/atom = 201.172 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 : 1920958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920958 -197.46194 -197.46194 0.016985638 -0.5064345 0.46849883 0.088892577 -197.46194 0 1921000 -197.46194 -197.46194 0.23611915 0.29815877 0.17861651 0.23158216 -197.46194 0 1921100 -197.46194 -197.46194 -0.00027641653 -0.013000261 0.0099680681 0.0022029437 -197.46194 0 1921200 -197.46194 -197.46194 -0.001391947 -0.0041568437 -0.0019600825 0.0019410853 -197.46194 0 1921300 -197.46194 -197.46194 -0.00028993651 -0.00012196021 0.002362767 -0.0031106164 -197.46194 0 1921313 -197.46194 -197.46194 -7.3337163e-07 2.1623231e-05 -1.5961141e-05 -7.8622056e-06 -197.46194 0 Loop time of 5.81761 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.461935574 -197.461940001 -197.461940001 Force two-norm initial, final = 0.00524149 1.63369e-06 Force max component initial, final = 0.0016968 3.17312e-07 Final line search alpha, max atom move = 0.5 1.58656e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4147 | 5.4147 | 5.4147 | 0.0 | 93.07 Neigh | 0.023537 | 0.023537 | 0.023537 | 0.0 | 0.40 Comm | 0.054593 | 0.054593 | 0.054593 | 0.0 | 0.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01 Other | | 0.3238 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 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 : 1921313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921313 -197.47559 -197.47559 -6.7349289 17.192464 -4.3318793 -33.065371 -197.47559 0 1921400 -197.47572 -197.47572 -1.6678927 -1.0683492 -3.7560508 -0.17927818 -197.47572 0 1921500 -197.47572 -197.47572 0.32380276 0.35157757 -0.0074096251 0.62724034 -197.47572 0 1921600 -197.47573 -197.47573 -0.0041882781 -0.53981659 -0.062550641 0.5898024 -197.47573 0 1921700 -197.47573 -197.47573 0.00049306387 -0.0033982128 0.0035998296 0.0012775748 -197.47573 0 1921788 -197.47573 -197.47573 0.00034793025 0.0011365886 0.00088282557 -0.0009756234 -197.47573 0 Loop time of 8.18958 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.475593798 -197.475726219 -197.475726219 Force two-norm initial, final = 0.122857 5.63248e-06 Force max component initial, final = 0.106398 3.65688e-06 Final line search alpha, max atom move = 1 3.65688e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1711 | 7.1711 | 7.1711 | 0.0 | 87.56 Neigh | 0.31713 | 0.31713 | 0.31713 | 0.0 | 3.87 Comm | 0.26149 | 0.26149 | 0.26149 | 0.0 | 3.19 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.4385 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1921788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921788 -197.50167 -197.50167 -12.435642 29.288523 4.5435858 -71.139034 -197.50167 0 1921800 -197.50194 -197.50194 -5.7472621 -8.4198549 2.5982146 -11.420146 -197.50194 0 1921900 -197.50204 -197.50204 0.032948283 -1.1079483 -0.4055028 1.6122959 -197.50204 0 1922000 -197.50205 -197.50205 1.3199064 1.0358596 0.75868131 2.1651782 -197.50205 0 1922100 -197.50205 -197.50205 -0.28542491 -0.26385811 -0.17918911 -0.41322752 -197.50205 0 1922200 -197.50205 -197.50205 0.026711487 0.074851497 0.022004577 -0.016721614 -197.50205 0 1922300 -197.50205 -197.50205 -0.0033090365 -0.0027669879 5.3494123e-05 -0.0072136158 -197.50205 0 1922400 -197.50205 -197.50205 -0.001717644 0.00068826414 -0.024943245 0.019102049 -197.50205 0 1922500 -197.50205 -197.50205 -0.00093097871 0.033379872 -0.036928024 0.00075521669 -197.50205 0 1922600 -197.50205 -197.50205 -4.3414522e-05 4.9350505e-06 -8.4850717e-05 -5.03279e-05 -197.50205 0 1922700 -197.50205 -197.50205 -6.7064274e-08 -1.7719687e-06 1.4808842e-06 8.9891677e-08 -197.50205 0 1922800 -197.50205 -197.50205 -1.0799614e-08 -3.2873005e-08 6.2392318e-09 -5.7650699e-09 -197.50205 0 1922817 -197.50205 -197.50205 -1.531882e-09 -1.1934728e-09 -1.9523443e-09 -1.4498289e-09 -197.50205 0 Loop time of 17.6019 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 = -197.501670119 -197.502052917 -197.502052917 Force two-norm initial, final = 0.251254 1.34378e-11 Force max component initial, final = 0.228895 6.28115e-12 Final line search alpha, max atom move = 1 6.28115e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.609 | 15.609 | 15.609 | 0.0 | 88.68 Neigh | 0.61881 | 0.61881 | 0.61881 | 0.0 | 3.52 Comm | 0.33017 | 0.33017 | 0.33017 | 0.0 | 1.88 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.018657 | 0.018657 | 0.018657 | 0.0 | 0.11 Other | | 1.025 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 Neighbor list builds = 150 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922817 -197.53952 -197.53952 -20.635159 38.44284 1.4870321 -101.83535 -197.53952 0 1922900 -197.54032 -197.54032 0.40276463 6.3831211 2.8042196 -7.9790468 -197.54032 0 1923000 -197.54032 -197.54032 -0.13956569 0.2840382 -0.32615178 -0.37658349 -197.54032 0 1923100 -197.54032 -197.54032 -0.081613044 -0.098325777 -0.050913117 -0.095600239 -197.54032 0 1923200 -197.54032 -197.54032 -0.0098696447 0.051831441 0.063941478 -0.14538185 -197.54032 0 1923230 -197.54032 -197.54032 -0.0017793882 -0.0047558899 0.0030681268 -0.0036504014 -197.54032 0 Loop time of 7.22031 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539521025 -197.540323731 -197.540323731 Force two-norm initial, final = 0.355293 3.25483e-05 Force max component initial, final = 0.327609 1.52951e-05 Final line search alpha, max atom move = 1 1.52951e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1437 | 6.1437 | 6.1437 | 0.0 | 85.09 Neigh | 0.42552 | 0.42552 | 0.42552 | 0.0 | 5.89 Comm | 0.18953 | 0.18953 | 0.18953 | 0.0 | 2.62 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.4604 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923230 -197.58876 -197.58876 -16.537994 51.831138 18.572828 -120.01795 -197.58876 0 1923300 -197.58987 -197.58987 0.18691792 -0.25782829 0.48651914 0.33206292 -197.58987 0 1923400 -197.58991 -197.58991 -0.38235274 -0.64438065 -1.0291192 0.52644163 -197.58991 0 1923500 -197.58991 -197.58991 -0.059753833 -0.0756072 -0.10125428 -0.0024000188 -197.58991 0 1923600 -197.58991 -197.58991 -0.11316968 -0.16490306 -0.091704297 -0.082901695 -197.58991 0 1923700 -197.58991 -197.58991 -2.9101534e-05 8.4342649e-05 -0.0001666585 -4.988752e-06 -197.58991 0 1923732 -197.58991 -197.58991 -5.2201311e-05 7.2597941e-06 -0.0001056542 -5.8209528e-05 -197.58991 0 Loop time of 8.97446 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.588759051 -197.589910748 -197.589910748 Force two-norm initial, final = 0.431501 4.52442e-07 Force max component initial, final = 0.386024 3.39781e-07 Final line search alpha, max atom move = 1 3.39781e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7518 | 7.7518 | 7.7518 | 0.0 | 86.38 Neigh | 0.6587 | 0.6587 | 0.6587 | 0.0 | 7.34 Comm | 0.23012 | 0.23012 | 0.23012 | 0.0 | 2.56 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.01 Other | | 0.3325 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 139 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 : 1923732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923732 -197.64806 -197.64806 -17.8069 61.457375 22.852877 -137.73095 -197.64806 0 1923800 -197.64962 -197.64962 -8.2646757 -14.528032 -7.3922339 -2.8737615 -197.64962 0 1923900 -197.64968 -197.64968 -0.052532541 1.8393012 0.32607246 -2.3229712 -197.64968 0 1924000 -197.64968 -197.64968 -0.97534484 -0.65254264 -0.88426025 -1.3892316 -197.64968 0 1924100 -197.64968 -197.64968 0.0033630978 0.00081049578 0.0071070754 0.0021717221 -197.64968 0 1924200 -197.64968 -197.64968 0.00090267838 0.0048150757 0.0022461949 -0.0043532354 -197.64968 0 1924300 -197.64968 -197.64968 -0.00028679465 -0.00051597677 -4.99501e-05 -0.00029445708 -197.64968 0 1924400 -197.64968 -197.64968 7.942571e-08 1.1844208e-06 -1.7088471e-06 7.627035e-07 -197.64968 0 1924438 -197.64968 -197.64968 -4.3139679e-09 1.490253e-07 -1.4293347e-07 -1.9033734e-08 -197.64968 0 Loop time of 12.3964 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.648062628 -197.649681111 -197.649681111 Force two-norm initial, final = 0.499017 5.51521e-09 Force max component initial, final = 0.44292 1.28323e-09 Final line search alpha, max atom move = 0.5 6.41617e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.726 | 10.726 | 10.726 | 0.0 | 86.53 Neigh | 0.81545 | 0.81545 | 0.81545 | 0.0 | 6.58 Comm | 0.27858 | 0.27858 | 0.27858 | 0.0 | 2.25 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.01 Other | | 0.5746 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 168 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924438 -197.71568 -197.71568 -24.054197 66.258426 19.111003 -157.53202 -197.71568 0 1924500 -197.71775 -197.71775 10.374298 24.651052 0.30706564 6.1647754 -197.71775 0 1924600 -197.71785 -197.71785 1.8359419 0.7643442 1.629547 3.1139346 -197.71785 0 1924700 -197.71785 -197.71785 -0.26793239 -0.19967529 -0.44645227 -0.15766961 -197.71785 0 1924800 -197.71785 -197.71785 0.0098393399 0.013464515 0.01200217 0.0040513351 -197.71785 0 1924900 -197.71785 -197.71785 0.0028503998 0.0026216478 0.0028772906 0.0030522611 -197.71785 0 1924978 -197.71785 -197.71785 -1.3372444e-06 -2.6466511e-06 2.0531e-06 -3.4181822e-06 -197.71785 0 Loop time of 9.41115 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.715682029 -197.717849189 -197.717849189 Force two-norm initial, final = 0.562794 7.25614e-08 Force max component initial, final = 0.506513 1.75569e-08 Final line search alpha, max atom move = 0.5 8.77843e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1877 | 8.1877 | 8.1877 | 0.0 | 87.00 Neigh | 0.47188 | 0.47188 | 0.47188 | 0.0 | 5.01 Comm | 0.29083 | 0.29083 | 0.29083 | 0.0 | 3.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.4595 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924978 -197.79017 -197.79017 -26.604101 68.381239 23.287071 -171.48061 -197.79017 0 1925000 -197.79235 -197.79235 0.94574692 15.946944 -6.732054 -6.3776497 -197.79235 0 1925100 -197.7929 -197.7929 1.0308879 3.9529832 1.8694204 -2.7297399 -197.7929 0 1925200 -197.79297 -197.79297 1.5796319 0.5151567 -1.3726554 5.5963943 -197.79297 0 1925300 -197.79298 -197.79298 -1.1244734 -0.049517513 -0.31978768 -3.0041149 -197.79298 0 1925400 -197.79299 -197.79299 -0.19898744 -0.13717535 -0.042313749 -0.41747323 -197.79299 0 1925500 -197.79299 -197.79299 -0.51183746 -0.3550385 -0.54338045 -0.63709343 -197.79299 0 1925600 -197.79299 -197.79299 0.090615604 0.33552519 0.11794087 -0.18161925 -197.79299 0 1925700 -197.79299 -197.79299 -0.40220473 -0.34451702 -0.63991543 -0.22218175 -197.79299 0 1925800 -197.79299 -197.79299 -0.090702175 -0.25040961 0.011906775 -0.033603685 -197.79299 0 1925900 -197.79299 -197.79299 -0.0081831039 -0.057727479 0.026653874 0.0065242927 -197.79299 0 1926000 -197.79299 -197.79299 0.0024844312 0.0048229884 -0.014005209 0.016635515 -197.79299 0 1926100 -197.79299 -197.79299 0.0005525571 -0.011528931 0.0058784151 0.0073081868 -197.79299 0 1926200 -197.79299 -197.79299 5.5185354e-07 -1.0527366e-06 -4.2048498e-06 6.913147e-06 -197.79299 0 1926300 -197.79299 -197.79299 6.2781397e-07 8.3755447e-07 4.0833194e-07 6.3755552e-07 -197.79299 0 1926355 -197.79299 -197.79299 1.0524091e-09 -8.0944262e-11 -1.8095198e-08 2.133337e-08 -197.79299 0 Loop time of 24.5171 on 1 procs for 1377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.790171693 -197.79298779 -197.79298779 Force two-norm initial, final = 0.609104 1.1851e-10 Force max component initial, final = 0.551226 6.85881e-11 Final line search alpha, max atom move = 1 6.85881e-11 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 84.52 Neigh | 1.8808 | 1.8808 | 1.8808 | 0.0 | 7.67 Comm | 0.53006 | 0.53006 | 0.53006 | 0.0 | 2.16 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.043591 | 0.043591 | 0.043591 | 0.0 | 0.18 Other | | 1.34 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 400 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926355 -197.87025 -197.87025 -37.709978 62.571228 27.417978 -203.11914 -197.87025 0 1926400 -197.87327 -197.87327 -3.2822193 -1.1149652 3.5161751 -12.247868 -197.87327 0 1926500 -197.87355 -197.87355 2.5200109 8.4444162 5.3276796 -6.212063 -197.87355 0 1926600 -197.87363 -197.87363 -2.4617152 -5.858978 -3.7738826 2.247715 -197.87363 0 1926700 -197.87365 -197.87365 1.269206 0.63842602 0.56632378 2.6028682 -197.87365 0 1926800 -197.87366 -197.87366 -0.54653868 -0.32397683 -0.80085685 -0.51478235 -197.87366 0 1926900 -197.87366 -197.87366 0.17540696 0.99655867 0.22021221 -0.69054999 -197.87366 0 1927000 -197.87366 -197.87366 0.47874315 0.57363178 0.48826219 0.37433548 -197.87366 0 1927100 -197.87367 -197.87367 -0.15573054 0.20014021 0.57304614 -1.240378 -197.87367 0 1927200 -197.87367 -197.87367 0.3235088 0.56891156 0.24549608 0.15611876 -197.87367 0 1927300 -197.87367 -197.87367 0.028444261 0.042778461 0.050862533 -0.0083082106 -197.87367 0 1927400 -197.87367 -197.87367 -0.0016428063 0.0093037778 0.030347181 -0.044579378 -197.87367 0 1927500 -197.87367 -197.87367 -0.00032445586 -0.00026066699 -0.00035506968 -0.0003576309 -197.87367 0 1927537 -197.87367 -197.87367 1.087085e-05 8.617493e-05 -4.3177004e-05 -1.0385375e-05 -197.87367 0 Loop time of 21.7884 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.870251731 -197.873666761 -197.873666761 Force two-norm initial, final = 0.699631 6.88537e-07 Force max component initial, final = 0.652696 2.76751e-07 Final line search alpha, max atom move = 1 2.76751e-07 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.752 | 17.752 | 17.752 | 0.0 | 81.47 Neigh | 2.2583 | 2.2583 | 2.2583 | 0.0 | 10.36 Comm | 0.56644 | 0.56644 | 0.56644 | 0.0 | 2.60 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.10 Modify | 0.0026133 | 0.0026133 | 0.0026133 | 0.0 | 0.01 Other | | 1.189 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 473 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927537 -197.95292 -197.95292 -44.456176 49.474192 29.164876 -212.00759 -197.95292 0 1927600 -197.95662 -197.95662 -2.3079711 0.40251334 -4.6842668 -2.64216 -197.95662 0 1927700 -197.95687 -197.95687 2.5454803 0.59099245 6.5869426 0.45850578 -197.95687 0 1927800 -197.95688 -197.95688 0.57868992 1.7305686 0.54642021 -0.54091906 -197.95688 0 1927900 -197.95688 -197.95688 0.043822148 0.21892853 0.34227679 -0.42973887 -197.95688 0 1927991 -197.95688 -197.95688 -0.00031418955 0.00033557031 -0.00083362391 -0.00044451506 -197.95688 0 Loop time of 8.55442 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 = -197.952924934 -197.956880766 -197.956880766 Force two-norm initial, final = 0.716859 3.46919e-06 Force max component initial, final = 0.681033 2.67672e-06 Final line search alpha, max atom move = 1 2.67672e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8517 | 6.8517 | 6.8517 | 0.0 | 80.09 Neigh | 1.0017 | 1.0017 | 1.0017 | 0.0 | 11.71 Comm | 0.29365 | 0.29365 | 0.29365 | 0.0 | 3.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.4063 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927991 -198.03551 -198.03551 -41.105928 27.461587 36.157911 -186.93728 -198.03551 0 1928000 -198.03761 -198.03761 -19.326138 -8.7509896 -11.601681 -37.625743 -198.03761 0 1928100 -198.03858 -198.03858 3.1185998 7.3729919 7.7168111 -5.7340035 -198.03858 0 1928200 -198.03874 -198.03874 -3.9290001 -1.3677112 -1.2406653 -9.1786239 -198.03874 0 1928300 -198.03878 -198.03878 -1.9465185 -0.6176439 -0.38345187 -4.8384598 -198.03878 0 1928400 -198.03881 -198.03881 1.2150304 0.37620679 1.8086841 1.4602003 -198.03881 0 1928500 -198.03881 -198.03881 -0.0037210929 -0.092957703 -0.081212046 0.16300647 -198.03881 0 1928600 -198.03881 -198.03881 0.071058302 0.13445271 0.048082474 0.030639724 -198.03881 0 1928700 -198.03881 -198.03881 0.022973369 -0.0080512485 0.043073363 0.033897991 -198.03881 0 1928800 -198.03881 -198.03881 -0.0041887624 -0.036043864 0.0029012102 0.020576366 -198.03881 0 1928896 -198.03881 -198.03881 0.00016640226 -0.00036413737 0.00046780183 0.00039554233 -198.03881 0 Loop time of 18.1163 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.035510023 -198.038807852 -198.038807852 Force two-norm initial, final = 0.629899 2.53265e-06 Force max component initial, final = 0.600247 1.50155e-06 Final line search alpha, max atom move = 1 1.50155e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 76.52 Neigh | 3.0671 | 3.0671 | 3.0671 | 0.0 | 16.93 Comm | 0.45736 | 0.45736 | 0.45736 | 0.0 | 2.52 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.018252 | 0.018252 | 0.018252 | 0.0 | 0.10 Other | | 0.7111 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 628 Dangerous builds = 574 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928896 -198.11214 -198.11214 -35.628062 17.344644 45.809813 -170.03864 -198.11214 0 1928900 -198.11373 -198.11373 87.578176 149.80083 37.054841 75.878859 -198.11373 0 1929000 -198.11484 -198.11484 2.0496586 1.8656825 4.5034117 -0.22011859 -198.11484 0 1929100 -198.11488 -198.11488 -1.1200909 -1.1747225 -1.1135377 -1.0720126 -198.11488 0 1929200 -198.11488 -198.11488 0.068217647 -0.061809033 0.38694219 -0.12048022 -198.11488 0 1929300 -198.11488 -198.11488 0.0099437513 0.02035318 0.009608096 -0.00013002226 -198.11488 0 1929400 -198.11488 -198.11488 -0.0069277222 -0.020300266 -0.023438926 0.022956026 -198.11488 0 1929432 -198.11488 -198.11488 0.016089309 0.023943151 0.021064529 0.0032602484 -198.11488 0 Loop time of 10.0247 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112142609 -198.114879717 -198.114879717 Force two-norm initial, final = 0.579214 0.000103948 Force max component initial, final = 0.545807 7.68264e-05 Final line search alpha, max atom move = 1 7.68264e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0797 | 8.0797 | 8.0797 | 0.0 | 80.60 Neigh | 1.0651 | 1.0651 | 1.0651 | 0.0 | 10.63 Comm | 0.35249 | 0.35249 | 0.35249 | 0.0 | 3.52 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.01 Other | | 0.5258 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 230 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929432 -198.17881 -198.17881 -25.360113 3.7861376 59.065814 -138.93229 -198.17881 0 1929500 -198.18056 -198.18056 -15.358657 -10.896982 -22.230888 -12.948099 -198.18056 0 1929600 -198.18072 -198.18072 -2.1647126 0.98565122 -6.5678898 -0.91189917 -198.18072 0 1929700 -198.18077 -198.18077 -5.1643345 -3.7775156 -7.9998163 -3.7156716 -198.18077 0 1929800 -198.18078 -198.18078 0.55571658 0.98202694 0.65367776 0.031445036 -198.18078 0 1929900 -198.18078 -198.18078 0.0051438661 0.030518131 -0.02533834 0.010251807 -198.18078 0 1930000 -198.18078 -198.18078 -0.022557589 -0.148183 0.12956128 -0.049051045 -198.18078 0 1930100 -198.18078 -198.18078 -0.00091066597 -0.007278242 0.0071991335 -0.0026528895 -198.18078 0 1930200 -198.18078 -198.18078 -0.00021947833 -0.00072349884 0.00058288501 -0.00051782117 -198.18078 0 1930300 -198.18078 -198.18078 -1.8727253e-07 4.616659e-05 -3.4338406e-05 -1.2390002e-05 -198.18078 0 1930400 -198.18078 -198.18078 4.6056033e-08 -1.5368096e-07 2.9137567e-07 4.7338791e-10 -198.18078 0 1930500 -198.18078 -198.18078 1.5928395e-09 -3.2853984e-09 1.0253217e-09 7.0385952e-09 -198.18078 0 1930600 -198.18078 -198.18078 1.1747856e-08 -3.8245105e-08 6.5389059e-08 8.0996145e-09 -198.18078 0 1930700 -198.18078 -198.18078 -6.7994477e-10 -1.5715383e-09 7.3015899e-11 -5.4131187e-10 -198.18078 0 1930748 -198.18078 -198.18078 4.5635354e-10 4.9015206e-10 3.4629647e-10 5.3261209e-10 -198.18078 0 Loop time of 23.349 on 1 procs for 1316 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178812955 -198.18078446 -198.18078446 Force two-norm initial, final = 0.494171 3.25084e-12 Force max component initial, final = 0.445849 1.70959e-12 Final line search alpha, max atom move = 1 1.70959e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.989 | 19.989 | 19.989 | 0.0 | 85.61 Neigh | 1.6499 | 1.6499 | 1.6499 | 0.0 | 7.07 Comm | 0.47479 | 0.47479 | 0.47479 | 0.0 | 2.03 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.023212 | 0.023212 | 0.023212 | 0.0 | 0.10 Other | | 1.212 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23387 ave 23387 max 23387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23387 Ave neighs/atom = 201.612 Neighbor list builds = 332 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930748 -198.23137 -198.23137 -16.317987 -12.401915 69.790306 -106.34235 -198.23137 0 1930800 -198.23249 -198.23249 -0.0091474476 -0.44921907 -1.2192883 1.641065 -198.23249 0 1930900 -198.23257 -198.23257 -0.75933316 0.30744599 -1.7621116 -0.82333388 -198.23257 0 1931000 -198.23257 -198.23257 0.12496855 0.0061616321 0.20425368 0.16449034 -198.23257 0 1931100 -198.23257 -198.23257 -0.089367262 -0.39580845 -0.1503005 0.27800717 -198.23257 0 1931200 -198.23257 -198.23257 -0.048562342 -0.14468613 -0.12633799 0.12533709 -198.23257 0 1931300 -198.23257 -198.23257 -0.0033971451 0.0092833629 -0.024866767 0.0053919691 -198.23257 0 1931400 -198.23257 -198.23257 -0.0050984347 0.0034777745 -0.011757606 -0.007015472 -198.23257 0 1931463 -198.23257 -198.23257 0.0011581602 0.0010913402 0.001135244 0.0012478965 -198.23257 0 Loop time of 12.6195 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.231367162 -198.232568351 -198.232568351 Force two-norm initial, final = 0.416926 7.89658e-06 Force max component initial, final = 0.341194 4.00471e-06 Final line search alpha, max atom move = 1 4.00471e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 86.94 Neigh | 0.70056 | 0.70056 | 0.70056 | 0.0 | 5.55 Comm | 0.34898 | 0.34898 | 0.34898 | 0.0 | 2.77 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.17 Other | | 0.5767 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23271 ave 23271 max 23271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23271 Ave neighs/atom = 200.612 Neighbor list builds = 172 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931463 -198.26717 -198.26717 -15.196111 -36.632722 67.328671 -76.284283 -198.26717 0 1931500 -198.26771 -198.26771 6.5990839 19.578038 5.3376534 -5.1184399 -198.26771 0 1931600 -198.26778 -198.26778 -3.2192112 -1.2582043 -2.1053425 -6.2940869 -198.26778 0 1931700 -198.2678 -198.2678 0.10500679 -0.036804075 -0.078360593 0.43018504 -198.2678 0 1931800 -198.2678 -198.2678 0.043834607 0.099359196 0.024931484 0.0072131424 -198.2678 0 1931900 -198.2678 -198.2678 0.12266541 -0.14110751 0.20933117 0.29977258 -198.2678 0 1932000 -198.2678 -198.2678 0.0061122022 0.016377355 0.024124981 -0.02216573 -198.2678 0 1932100 -198.2678 -198.2678 0.0012972569 -0.0023400801 0.0080328692 -0.0018010182 -198.2678 0 1932200 -198.2678 -198.2678 7.8825498e-05 7.6523391e-05 7.6810269e-05 8.3142833e-05 -198.2678 0 1932300 -198.2678 -198.2678 1.3247152e-07 2.2560892e-08 4.2172896e-08 3.3268076e-07 -198.2678 0 1932336 -198.2678 -198.2678 1.7911852e-09 1.9619591e-08 4.8057648e-08 -6.2303684e-08 -198.2678 0 Loop time of 15.0975 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267170573 -198.267799409 -198.267799409 Force two-norm initial, final = 0.350885 2.61058e-10 Force max component initial, final = 0.244728 1.99905e-10 Final line search alpha, max atom move = 1 1.99905e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 87.63 Neigh | 0.71833 | 0.71833 | 0.71833 | 0.0 | 4.76 Comm | 0.33874 | 0.33874 | 0.33874 | 0.0 | 2.24 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.15 Other | | 0.7883 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23287 ave 23287 max 23287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23287 Ave neighs/atom = 200.75 Neighbor list builds = 149 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 : 1932336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932336 -198.28571 -198.28571 -7.7818699 -56.488618 72.508394 -39.365385 -198.28571 0 1932400 -198.28593 -198.28593 -2.4588795 -3.4064106 -2.3231585 -1.6470693 -198.28593 0 1932500 -198.28594 -198.28594 0.55176445 0.89883349 0.58395048 0.17250938 -198.28594 0 1932600 -198.28594 -198.28594 0.10430308 0.155231 -0.073297561 0.23097579 -198.28594 0 1932700 -198.28594 -198.28594 0.25820339 0.23286568 0.28073634 0.26100814 -198.28594 0 1932800 -198.28594 -198.28594 -0.015595959 -0.055982255 -0.042198827 0.051393206 -198.28594 0 1932900 -198.28594 -198.28594 -0.00079778862 -0.00053785267 -0.0010844001 -0.00077111311 -198.28594 0 1933000 -198.28594 -198.28594 -4.8809071e-05 -2.735132e-05 -0.00021075325 9.1677356e-05 -198.28594 0 1933100 -198.28594 -198.28594 -5.4390648e-08 1.0665647e-07 2.8526482e-07 -5.5509324e-07 -198.28594 0 1933200 -198.28594 -198.28594 1.1516228e-08 1.5217315e-08 1.1640326e-08 7.6910434e-09 -198.28594 0 1933206 -198.28594 -198.28594 -1.3694834e-09 2.6532652e-09 2.0780258e-09 -8.8397412e-09 -198.28594 0 Loop time of 14.4985 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 = -198.285711893 -198.285938806 -198.285938806 Force two-norm initial, final = 0.321966 3.08491e-11 Force max component initial, final = 0.232592 2.83582e-11 Final line search alpha, max atom move = 1 2.83582e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 90.42 Neigh | 0.25309 | 0.25309 | 0.25309 | 0.0 | 1.75 Comm | 0.24188 | 0.24188 | 0.24188 | 0.0 | 1.67 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.01 Other | | 0.8923 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23099 ave 23099 max 23099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23099 Ave neighs/atom = 199.129 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933206 -198.28827 -198.28827 5.1402212 -68.907824 83.616782 0.71170548 -198.28827 0 1933300 -198.28837 -198.28837 0.033685634 -0.19580012 -0.0083108157 0.30516784 -198.28837 0 1933400 -198.28837 -198.28837 0.25876155 0.31853868 0.0084863169 0.44925966 -198.28837 0 1933500 -198.28838 -198.28838 0.037274262 0.01422998 -0.080546248 0.17813905 -198.28838 0 1933600 -198.28838 -198.28838 -0.038048228 -0.06768215 -0.047632732 0.0011701984 -198.28838 0 1933700 -198.28838 -198.28838 0.0021796932 0.010260056 -0.0054940066 0.0017730306 -198.28838 0 1933800 -198.28838 -198.28838 -0.00034679917 -0.001823386 0.0029885164 -0.002205528 -198.28838 0 1933900 -198.28838 -198.28838 1.2451759e-05 -0.0010126071 0.00069251319 0.00035744918 -198.28838 0 1934000 -198.28838 -198.28838 -1.16699e-05 -1.5791269e-05 -1.8281073e-05 -9.3735862e-07 -198.28838 0 1934100 -198.28838 -198.28838 -2.7804279e-07 -6.8211711e-07 3.3324325e-07 -4.852545e-07 -198.28838 0 1934172 -198.28838 -198.28838 -2.581864e-09 -1.5342769e-10 -2.7903429e-09 -4.8018216e-09 -198.28838 0 Loop time of 15.9281 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28827247 -198.288375519 -198.288375519 Force two-norm initial, final = 0.347651 3.88989e-11 Force max component initial, final = 0.268213 1.54031e-11 Final line search alpha, max atom move = 1 1.54031e-11 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.633 | 14.633 | 14.633 | 0.0 | 91.87 Neigh | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.71 Comm | 0.33803 | 0.33803 | 0.33803 | 0.0 | 2.12 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.01 Other | | 0.8421 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1934172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934172 -198.27845 -198.27845 4.299967 -91.259878 82.40464 21.755139 -198.27845 0 1934200 -198.2786 -198.2786 -0.43562206 2.1683994 -0.56996421 -2.9053014 -198.2786 0 1934300 -198.2786 -198.2786 0.058792388 0.19818005 0.38416516 -0.40596805 -198.2786 0 1934400 -198.2786 -198.2786 -0.02240653 -0.15181423 0.10674563 -0.022150994 -198.2786 0 1934500 -198.2786 -198.2786 -0.20578741 -0.20598898 -0.30906103 -0.10231222 -198.2786 0 1934600 -198.2786 -198.2786 -0.045175358 -0.063361706 -0.047974518 -0.024189851 -198.2786 0 1934633 -198.2786 -198.2786 -0.00013297879 -0.0037302051 0.0013788803 0.0019523885 -198.2786 0 Loop time of 7.68862 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 = -198.278445047 -198.278604517 -198.278604517 Force two-norm initial, final = 0.400842 1.51892e-05 Force max component initial, final = 0.292738 1.19708e-05 Final line search alpha, max atom move = 1 1.19708e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9842 | 6.9842 | 6.9842 | 0.0 | 90.84 Neigh | 0.060124 | 0.060124 | 0.060124 | 0.0 | 0.78 Comm | 0.18766 | 0.18766 | 0.18766 | 0.0 | 2.44 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.28 Other | | 0.435 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 1934633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934633 -198.28694 -198.28694 -3.6866213 0.4741466 6.5450207 -18.079031 -198.28694 0 1934700 -198.28697 -198.28697 -0.59510824 1.0657998 -0.33348244 -2.5176421 -198.28697 0 1934800 -198.28697 -198.28697 -0.11449019 -0.21771954 -0.17562908 0.049878061 -198.28697 0 1934900 -198.28697 -198.28697 -0.033593213 -0.026765912 -0.082832286 0.0088185606 -198.28697 0 1935000 -198.28697 -198.28697 0.0013237651 0.0010334585 0.004766981 -0.0018291442 -198.28697 0 1935068 -198.28697 -198.28697 0.00047524828 0.00043538316 0.00044165271 0.00054870898 -198.28697 0 Loop time of 7.30318 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.286941641 -198.286974726 -198.286974726 Force two-norm initial, final = 0.0629259 2.83567e-06 Force max component initial, final = 0.0579943 1.76022e-06 Final line search alpha, max atom move = 1 1.76022e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5731 | 6.5731 | 6.5731 | 0.0 | 90.00 Neigh | 0.1476 | 0.1476 | 0.1476 | 0.0 | 2.02 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 1.39 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.4795 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1935068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935068 -198.26951 -198.26951 1.4952308 -98.855028 71.100436 32.240285 -198.26951 0 1935100 -198.26973 -198.26973 -3.2946938 -0.97805905 -10.860143 1.9541212 -198.26973 0 1935200 -198.26974 -198.26974 -0.0055695315 0.17045897 -0.067916662 -0.1192509 -198.26974 0 1935300 -198.26974 -198.26974 0.06107705 0.075250888 0.037780113 0.07020015 -198.26974 0 1935400 -198.26974 -198.26974 -0.0011625656 -0.012120085 -0.010444459 0.019076848 -198.26974 0 1935500 -198.26974 -198.26974 -0.00027362278 0.0060514534 0.0029214732 -0.0097937949 -198.26974 0 1935600 -198.26974 -198.26974 -0.001724246 -0.0013139427 -0.0022670747 -0.0015917206 -198.26974 0 1935607 -198.26974 -198.26974 5.2428093e-06 0.0023272924 0.00054307334 -0.0028546374 -198.26974 0 Loop time of 9.06933 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.269505942 -198.269738141 -198.269738141 Force two-norm initial, final = 0.404891 1.19681e-05 Force max component initial, final = 0.317102 9.15609e-06 Final line search alpha, max atom move = 1 9.15609e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1275 | 8.1275 | 8.1275 | 0.0 | 89.62 Neigh | 0.21908 | 0.21908 | 0.21908 | 0.0 | 2.42 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 1.86 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.23 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.5325 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935607 -198.2466 -198.2466 10.247388 -84.064662 64.477238 50.329588 -198.2466 0 1935700 -198.24691 -198.24691 0.36915407 0.27213426 0.63452882 0.20079915 -198.24691 0 1935800 -198.24692 -198.24692 0.055884974 0.023666941 0.060136217 0.083851763 -198.24692 0 1935900 -198.24692 -198.24692 0.037085127 0.061475493 0.017431884 0.032348003 -198.24692 0 1936000 -198.24692 -198.24692 -0.00066005972 -0.00037092858 -0.0010402679 -0.00056898267 -198.24692 0 1936100 -198.24692 -198.24692 -1.741216e-07 -2.5029221e-07 -4.2265478e-08 -2.2980712e-07 -198.24692 0 1936161 -198.24692 -198.24692 3.9461593e-08 4.4737953e-09 4.1546168e-08 7.2364815e-08 -198.24692 0 Loop time of 9.36307 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.246597053 -198.246916195 -198.246916195 Force two-norm initial, final = 0.377818 4.30504e-10 Force max component initial, final = 0.269661 2.3211e-10 Final line search alpha, max atom move = 1 2.3211e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6053 | 8.6053 | 8.6053 | 0.0 | 91.91 Neigh | 0.23948 | 0.23948 | 0.23948 | 0.0 | 2.56 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 1.55 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.3716 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1936161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936161 -198.22177 -198.22177 11.448068 -75.232578 55.405591 54.171191 -198.22177 0 1936200 -198.22208 -198.22208 -2.2141341 -5.1940878 3.7690495 -5.2173641 -198.22208 0 1936300 -198.2221 -198.2221 0.10500913 -0.028250867 0.027163595 0.31611465 -198.2221 0 1936400 -198.2221 -198.2221 0.10251963 -0.066734554 0.0095031664 0.36479028 -198.2221 0 1936500 -198.2221 -198.2221 -0.0067306076 -0.076725956 0.02618374 0.030350393 -198.2221 0 1936600 -198.2221 -198.2221 -0.0027091141 -0.011178127 0.0087613389 -0.0057105541 -198.2221 0 1936636 -198.2221 -198.2221 -0.00010635266 -4.4069987e-05 -8.4277704e-05 -0.00019071029 -198.2221 0 Loop time of 8.14521 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221773467 -198.222103709 -198.222103709 Force two-norm initial, final = 0.348383 7.69783e-07 Force max component initial, final = 0.241344 6.11739e-07 Final line search alpha, max atom move = 1 6.11739e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.214 | 7.214 | 7.214 | 0.0 | 88.57 Neigh | 0.29364 | 0.29364 | 0.29364 | 0.0 | 3.61 Comm | 0.22753 | 0.22753 | 0.22753 | 0.0 | 2.79 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.4088 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 1936636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936636 -198.19846 -198.19846 23.111864 -36.608515 47.42957 58.514537 -198.19846 0 1936700 -198.19876 -198.19876 3.3238281 7.2579981 7.5850892 -4.8716029 -198.19876 0 1936800 -198.19877 -198.19877 -1.0517864 -0.35477237 -1.7607135 -1.0398732 -198.19877 0 1936900 -198.19877 -198.19877 -0.10238741 -0.1219616 -0.080358322 -0.10484231 -198.19877 0 1937000 -198.19877 -198.19877 0.050559908 0.093503104 -0.0031429616 0.061319582 -198.19877 0 1937100 -198.19877 -198.19877 0.039045773 0.0733332 0.0059958903 0.037808229 -198.19877 0 1937200 -198.19877 -198.19877 0.024836587 0.095974827 -0.069220843 0.047755776 -198.19877 0 1937300 -198.19877 -198.19877 0.040503257 0.029816302 0.054059293 0.037634175 -198.19877 0 1937400 -198.19877 -198.19877 -0.0011013328 -0.0052246393 0.0043492128 -0.0024285721 -198.19877 0 1937500 -198.19877 -198.19877 -2.6702452e-05 -9.9834378e-05 -7.1188033e-05 9.0915056e-05 -198.19877 0 1937528 -198.19877 -198.19877 -0.00050728083 3.5087148e-05 -0.0010544978 -0.00050243188 -198.19877 0 Loop time of 15.0428 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198464287 -198.19877023 -198.19877023 Force two-norm initial, final = 0.271056 3.7561e-06 Force max component initial, final = 0.187726 3.383e-06 Final line search alpha, max atom move = 1 3.383e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.441 | 13.441 | 13.441 | 0.0 | 89.35 Neigh | 0.42819 | 0.42819 | 0.42819 | 0.0 | 2.85 Comm | 0.26228 | 0.26228 | 0.26228 | 0.0 | 1.74 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022226 | 0.022226 | 0.022226 | 0.0 | 0.15 Other | | 0.8888 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 1937528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937528 -198.18114 -198.18114 19.956322 -28.389653 35.448355 52.810265 -198.18114 0 1937600 -198.18135 -198.18135 3.5143555 3.4087672 2.6412696 4.4930297 -198.18135 0 1937700 -198.18136 -198.18136 -0.40569437 -0.70270746 -0.64443042 0.13005477 -198.18136 0 1937800 -198.18136 -198.18136 -0.36216656 -0.90690134 -0.66548406 0.48588571 -198.18136 0 1937900 -198.18136 -198.18136 0.0035745477 0.058753989 -0.039922888 -0.0081074571 -198.18136 0 1938000 -198.18136 -198.18136 -0.080678179 0.0041312249 -0.16508456 -0.081081206 -198.18136 0 1938100 -198.18136 -198.18136 -0.026333442 -0.046668225 0.0042358924 -0.036567992 -198.18136 0 1938200 -198.18136 -198.18136 -0.014446895 -0.025627261 -0.0067728109 -0.010940611 -198.18136 0 1938300 -198.18136 -198.18136 -0.010643409 -0.013486627 -0.019242831 0.0007992302 -198.18136 0 1938400 -198.18136 -198.18136 -0.00022232747 0.0001887489 -0.00031433489 -0.00054139641 -198.18136 0 1938471 -198.18136 -198.18136 9.4461059e-07 -7.6284202e-07 2.4173136e-05 -2.0576462e-05 -198.18136 0 Loop time of 15.8931 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181139915 -198.181357666 -198.181357666 Force two-norm initial, final = 0.225354 1.04392e-07 Force max component initial, final = 0.16945 7.75644e-08 Final line search alpha, max atom move = 1 7.75644e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 89.92 Neigh | 0.55682 | 0.55682 | 0.55682 | 0.0 | 3.50 Comm | 0.269 | 0.269 | 0.269 | 0.0 | 1.69 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.13 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.01 Other | | 0.7528 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 Neighbor list builds = 98 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 : 1938471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938471 -198.17088 -198.17088 4.4317483 -30.100121 17.350079 26.045287 -198.17088 0 1938500 -198.17095 -198.17095 -0.066514109 0.0022873673 -0.64887161 0.44704191 -198.17095 0 1938600 -198.17096 -198.17096 0.27091681 -0.75822501 0.3821301 1.1888453 -198.17096 0 1938700 -198.17096 -198.17096 0.21913673 0.15185364 0.13963164 0.36592492 -198.17096 0 1938800 -198.17096 -198.17096 0.065532406 0.23580448 0.065414799 -0.10462206 -198.17096 0 1938900 -198.17096 -198.17096 0.06858264 0.089521397 0.036559847 0.079666674 -198.17096 0 1939000 -198.17096 -198.17096 -0.024518988 0.051977592 -0.058310778 -0.067223777 -198.17096 0 1939100 -198.17096 -198.17096 0.0025767581 0.018428654 0.0078075414 -0.01850592 -198.17096 0 1939200 -198.17096 -198.17096 0.032420437 0.059494229 0.038488342 -0.0007212607 -198.17096 0 1939300 -198.17096 -198.17096 1.2016845e-05 -0.00013225967 -5.5780957e-05 0.00022409116 -198.17096 0 1939346 -198.17096 -198.17096 4.0977425e-05 -4.6892015e-05 7.4965338e-06 0.00016232775 -198.17096 0 Loop time of 14.4634 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170884105 -198.170963365 -198.170963365 Force two-norm initial, final = 0.140444 5.4869e-07 Force max component initial, final = 0.0965925 5.20891e-07 Final line search alpha, max atom move = 1 5.20891e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 91.95 Neigh | 0.22322 | 0.22322 | 0.22322 | 0.0 | 1.54 Comm | 0.29835 | 0.29835 | 0.29835 | 0.0 | 2.06 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.01 Other | | 0.6402 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 Neighbor list builds = 39 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 : 1939346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939346 -198.1678 -198.1678 -10.866953 -31.119716 1.0823068 -2.563451 -198.1678 0 1939400 -198.16781 -198.16781 0.0010648287 0.12572786 -0.0507779 -0.07175547 -198.16781 0 1939500 -198.16781 -198.16781 0.014312166 -0.0070694875 0.039242603 0.010763382 -198.16781 0 1939600 -198.16781 -198.16781 1.7100006e-05 -3.2999056e-05 0.00015643958 -7.2140505e-05 -198.16781 0 1939700 -198.16781 -198.16781 -1.8258002e-08 -9.5952604e-09 -1.344328e-08 -3.1735467e-08 -198.16781 0 1939800 -198.16781 -198.16781 -6.7672981e-10 1.460594e-09 -1.6180682e-09 -1.8727153e-09 -198.16781 0 1939847 -198.16781 -198.16781 -7.0997142e-10 -7.9931821e-10 -5.1628532e-10 -8.1431071e-10 -198.16781 0 Loop time of 8.24074 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167802034 -198.167811476 -198.167811476 Force two-norm initial, final = 0.100403 5.95661e-12 Force max component initial, final = 0.0998672 2.61305e-12 Final line search alpha, max atom move = 1 2.61305e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6307 | 7.6307 | 7.6307 | 0.0 | 92.60 Neigh | 0.029345 | 0.029345 | 0.029345 | 0.0 | 0.36 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 1.64 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.01 Other | | 0.4444 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 1939847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939847 -198.17214 -198.17214 -8.087432 -1.1884753 -10.074585 -12.999235 -198.17214 0 1939900 -198.17215 -198.17215 1.6337678 1.4489187 2.1713889 1.2809958 -198.17215 0 1940000 -198.17215 -198.17215 0.014119795 0.17067149 -0.094853039 -0.033459069 -198.17215 0 1940100 -198.17215 -198.17215 0.00014307376 0.00065196101 -0.0014160931 0.0011933534 -198.17215 0 1940159 -198.17215 -198.17215 -6.2258586e-05 -0.0013283024 0.00076283623 0.00037869046 -198.17215 0 Loop time of 5.19655 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172136149 -198.172150359 -198.172150359 Force two-norm initial, final = 0.0534343 5.08676e-06 Force max component initial, final = 0.0417135 4.2622e-06 Final line search alpha, max atom move = 1 4.2622e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7043 | 4.7043 | 4.7043 | 0.0 | 90.53 Neigh | 0.09641 | 0.09641 | 0.09641 | 0.0 | 1.86 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 2.51 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Other | | 0.2644 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1940159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940159 -198.18321 -198.18321 7.2454795 35.240713 -18.8991 5.3948259 -198.18321 0 1940200 -198.18326 -198.18326 0.18951129 0.11483765 -0.07089331 0.52458954 -198.18326 0 1940300 -198.18326 -198.18326 0.31061802 0.36380373 0.38988335 0.17816698 -198.18326 0 1940400 -198.18327 -198.18327 0.079020758 1.3847231 -0.075823217 -1.0718376 -198.18327 0 1940500 -198.18327 -198.18327 -0.39568101 -0.18940371 -0.045491089 -0.95214822 -198.18327 0 1940600 -198.18328 -198.18328 0.39980966 0.5574824 1.2020846 -0.56013804 -198.18328 0 1940700 -198.18328 -198.18328 0.00061349389 0.0020816782 -0.02681393 0.026572734 -198.18328 0 1940800 -198.18328 -198.18328 0.00050680703 0.00078568475 -0.0003151363 0.0010498726 -198.18328 0 1940900 -198.18328 -198.18328 1.9335898e-07 5.9218242e-07 -1.9782265e-07 1.8571718e-07 -198.18328 0 1940973 -198.18328 -198.18328 1.5886915e-09 3.7868272e-09 2.2994253e-09 -1.3201781e-09 -198.18328 0 Loop time of 13.7444 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183207176 -198.183276711 -198.183276711 Force two-norm initial, final = 0.130462 2.04915e-11 Force max component initial, final = 0.113079 1.21502e-11 Final line search alpha, max atom move = 1 1.21502e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 89.25 Neigh | 0.37431 | 0.37431 | 0.37431 | 0.0 | 2.72 Comm | 0.2615 | 0.2615 | 0.2615 | 0.0 | 1.90 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.15 Modify | 0.022 | 0.022 | 0.022 | 0.0 | 0.16 Other | | 0.7994 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 1940973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940973 -198.20111 -198.20111 -17.176223 42.394979 -35.191115 -58.732532 -198.20111 0 1941000 -198.20132 -198.20132 -0.9893053 -1.3189274 -0.52698197 -1.1220066 -198.20132 0 1941100 -198.20136 -198.20136 -0.90805739 -0.80387051 -0.80979894 -1.1105027 -198.20136 0 1941200 -198.20136 -198.20136 0.70335528 0.6192525 0.52512126 0.96569209 -198.20136 0 1941300 -198.20137 -198.20137 0.018593838 0.050100607 0.071006106 -0.065325197 -198.20137 0 1941400 -198.20137 -198.20137 0.035642849 0.092837651 -0.033697353 0.047788249 -198.20137 0 1941500 -198.20137 -198.20137 -0.032445068 0.018602316 -0.077659959 -0.038277562 -198.20137 0 1941600 -198.20137 -198.20137 0.031806585 0.042236738 0.005212463 0.047970554 -198.20137 0 1941700 -198.20137 -198.20137 -0.00066257727 0.020593779 0.0036751326 -0.026256643 -198.20137 0 1941800 -198.20137 -198.20137 2.8352179e-05 3.4597652e-05 2.0933951e-05 2.9524935e-05 -198.20137 0 1941900 -198.20137 -198.20137 4.4016256e-08 1.2038537e-08 1.5867073e-08 1.0414316e-07 -198.20137 0 1941935 -198.20137 -198.20137 4.3019282e-08 6.9549246e-08 1.7001326e-08 4.2507275e-08 -198.20137 0 Loop time of 16.1918 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201109512 -198.201366103 -198.201366103 Force two-norm initial, final = 0.259963 2.75351e-10 Force max component initial, final = 0.188474 2.23121e-10 Final line search alpha, max atom move = 1 2.23121e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.682 | 14.682 | 14.682 | 0.0 | 90.68 Neigh | 0.42823 | 0.42823 | 0.42823 | 0.0 | 2.64 Comm | 0.31429 | 0.31429 | 0.31429 | 0.0 | 1.94 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.14 Other | | 0.7446 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 Neighbor list builds = 96 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 : 1941935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941935 -198.22474 -198.22474 -7.9634266 50.813695 -45.576786 -29.127188 -198.22474 0 1942000 -198.22495 -198.22495 -0.21513446 -0.59182145 0.024604236 -0.078186184 -198.22495 0 1942100 -198.22495 -198.22495 -0.21471188 -0.48451861 -0.38600357 0.22638654 -198.22495 0 1942200 -198.22495 -198.22495 0.045108976 -0.21774712 -0.20143294 0.55450699 -198.22495 0 1942300 -198.22495 -198.22495 -0.29509253 -0.24291046 -0.24353245 -0.39883468 -198.22495 0 1942400 -198.22495 -198.22495 -0.011136297 0.0087767351 -0.030113323 -0.012072304 -198.22495 0 1942500 -198.22495 -198.22495 -0.0089846005 -0.040837044 0.0054896351 0.0083936078 -198.22495 0 1942600 -198.22495 -198.22495 -6.2070156e-05 -0.0014956408 0.0075897734 -0.0062803431 -198.22495 0 1942698 -198.22495 -198.22495 -3.4694898e-07 1.4728746e-05 -2.3490682e-05 7.721089e-06 -198.22495 0 Loop time of 12.6739 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.224736991 -198.22495418 -198.22495418 Force two-norm initial, final = 0.240326 5.70515e-07 Force max component initial, final = 0.163045 1.50975e-07 Final line search alpha, max atom move = 0.5 7.54877e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.497 | 11.497 | 11.497 | 0.0 | 90.71 Neigh | 0.17692 | 0.17692 | 0.17692 | 0.0 | 1.40 Comm | 0.17905 | 0.17905 | 0.17905 | 0.0 | 1.41 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.8194 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 1942698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942698 -198.25029 -198.25029 -11.900247 73.058512 -55.446755 -53.312496 -198.25029 0 1942700 -198.25037 -198.25037 -5.45263 -6.2725265 -7.6029028 -2.4824608 -198.25037 0 1942800 -198.25061 -198.25061 0.91149134 2.0260269 -3.0833646 3.7918117 -198.25061 0 1942900 -198.25062 -198.25062 0.55424192 1.4980678 0.26083471 -0.096176755 -198.25062 0 1943000 -198.25062 -198.25062 -0.009852466 -0.025842712 -0.020902376 0.01718769 -198.25062 0 1943100 -198.25062 -198.25062 1.5241941e-05 -4.1133955e-05 9.7781395e-05 -1.0921617e-05 -198.25062 0 1943200 -198.25062 -198.25062 3.0573349e-06 3.6957271e-06 2.4007969e-06 3.0754809e-06 -198.25062 0 1943300 -198.25062 -198.25062 -3.9417588e-08 -3.3233418e-07 -2.5709721e-08 2.3979114e-07 -198.25062 0 1943379 -198.25062 -198.25062 6.7004381e-09 1.3708954e-08 5.4122057e-09 9.8015441e-10 -198.25062 0 Loop time of 11.4888 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250291838 -198.250616416 -198.250616416 Force two-norm initial, final = 0.342215 4.76297e-11 Force max component initial, final = 0.234409 4.39682e-11 Final line search alpha, max atom move = 1 4.39682e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.176 | 10.176 | 10.176 | 0.0 | 88.57 Neigh | 0.31529 | 0.31529 | 0.31529 | 0.0 | 2.74 Comm | 0.17293 | 0.17293 | 0.17293 | 0.0 | 1.51 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.042178 | 0.042178 | 0.042178 | 0.0 | 0.37 Other | | 0.7821 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 72 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 : 1943379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943379 -198.27394 -198.27394 -10.718657 81.694824 -64.351984 -49.49881 -198.27394 0 1943400 -198.27422 -198.27422 1.1073353 3.4022354 1.0331518 -1.1133812 -198.27422 0 1943500 -198.27425 -198.27425 1.6828965 4.3084934 1.3500396 -0.60984358 -198.27425 0 1943600 -198.27426 -198.27426 0.16570726 0.066287816 0.073110045 0.35772393 -198.27426 0 1943700 -198.27426 -198.27426 -0.1195904 -0.15165791 -0.13690628 -0.070207012 -198.27426 0 1943800 -198.27426 -198.27426 -4.1767972e-06 7.3348279e-05 0.00011337483 -0.0001992535 -198.27426 0 1943900 -198.27426 -198.27426 -3.181483e-08 2.1060342e-07 -2.033551e-07 -1.0269281e-07 -198.27426 0 1944000 -198.27426 -198.27426 -1.0087816e-08 -9.073152e-09 -1.3174077e-08 -8.0162171e-09 -198.27426 0 1944100 -198.27426 -198.27426 1.2085953e-10 3.4119815e-10 -2.8016631e-09 2.8230436e-09 -198.27426 0 1944186 -198.27426 -198.27426 -1.1696347e-09 -2.4398079e-09 -1.4037494e-09 3.3465322e-10 -198.27426 0 Loop time of 13.698 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273943803 -198.274256673 -198.274256673 Force two-norm initial, final = 0.371015 9.4845e-12 Force max component initial, final = 0.2621 7.82421e-12 Final line search alpha, max atom move = 1 7.82421e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 89.74 Neigh | 0.43271 | 0.43271 | 0.43271 | 0.0 | 3.16 Comm | 0.2214 | 0.2214 | 0.2214 | 0.0 | 1.62 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.01 Other | | 0.7492 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944186 -198.29197 -198.29197 -8.0069792 85.004038 -71.234313 -37.790663 -198.29197 0 1944200 -198.29217 -198.29217 -0.80720971 4.6070143 -2.8796501 -4.1489933 -198.29217 0 1944300 -198.2922 -198.2922 0.42388137 0.48774068 0.6867883 0.097115115 -198.2922 0 1944400 -198.2922 -198.2922 -0.074274916 -0.029547146 0.079960914 -0.27323852 -198.2922 0 1944500 -198.2922 -198.2922 0.020587873 0.34344014 -0.030842916 -0.2508336 -198.2922 0 1944600 -198.29221 -198.29221 -0.036513338 -0.00022609516 0.011479354 -0.12079327 -198.29221 0 1944700 -198.29221 -198.29221 -0.0017833924 -0.003073359 0.0031808301 -0.0054576482 -198.29221 0 1944800 -198.29221 -198.29221 -5.2406653e-05 -4.3270349e-05 -3.0407674e-05 -8.3541935e-05 -198.29221 0 1944900 -198.29221 -198.29221 1.6409868e-08 6.7484828e-07 1.601518e-07 -7.8577048e-07 -198.29221 0 1945000 -198.29221 -198.29221 1.3345964e-09 2.4983422e-09 1.8904676e-09 -3.8502052e-10 -198.29221 0 1945036 -198.29221 -198.29221 9.6954487e-10 1.563883e-09 1.2845801e-10 1.2162936e-09 -198.29221 0 Loop time of 14.0721 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.291973453 -198.292205198 -198.292205198 Force two-norm initial, final = 0.376767 8.81946e-12 Force max component initial, final = 0.272699 5.01484e-12 Final line search alpha, max atom move = 1 5.01484e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 91.49 Neigh | 0.22887 | 0.22887 | 0.22887 | 0.0 | 1.63 Comm | 0.248 | 0.248 | 0.248 | 0.0 | 1.76 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.718 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1945036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945036 -198.30047 -198.30047 -3.6834398 82.27582 -75.623807 -17.702332 -198.30047 0 1945100 -198.30059 -198.30059 -0.46196368 -0.5944602 -0.94037587 0.14894502 -198.30059 0 1945200 -198.30059 -198.30059 -0.24497685 -0.067644255 0.23584554 -0.90313185 -198.30059 0 1945300 -198.30059 -198.30059 -0.13279925 -0.004802857 -0.15381838 -0.23977653 -198.30059 0 1945400 -198.30059 -198.30059 -0.012534247 -0.03027533 -0.21477488 0.20744747 -198.30059 0 1945500 -198.30059 -198.30059 0.025100137 0.014374793 0.038891151 0.022034466 -198.30059 0 1945600 -198.30059 -198.30059 0.00023100528 0.00030038637 0.0002317552 0.00016087427 -198.30059 0 1945662 -198.30059 -198.30059 5.2917871e-05 3.4219785e-05 0.00016094175 -3.6407923e-05 -198.30059 0 Loop time of 10.3764 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 = -198.300465385 -198.300594029 -198.300594029 Force two-norm initial, final = 0.36319 5.58638e-07 Force max component initial, final = 0.263933 5.16455e-07 Final line search alpha, max atom move = 1 5.16455e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6605 | 9.6605 | 9.6605 | 0.0 | 93.10 Neigh | 0.14496 | 0.14496 | 0.14496 | 0.0 | 1.40 Comm | 0.13453 | 0.13453 | 0.13453 | 0.0 | 1.30 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.21 Other | | 0.4145 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23097 ave 23097 max 23097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23097 Ave neighs/atom = 199.112 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 : 1945662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945662 -198.29576 -198.29576 2.148692 73.237593 -77.149184 10.357667 -198.29576 0 1945700 -198.29586 -198.29586 -0.02699676 0.10482071 0.015953179 -0.20176417 -198.29586 0 1945800 -198.29586 -198.29586 -0.16948903 -0.52986414 -0.26040651 0.28180355 -198.29586 0 1945900 -198.29586 -198.29586 -0.35426687 -0.40212348 -0.3954987 -0.26517843 -198.29586 0 1946000 -198.29586 -198.29586 -0.016917124 -0.025001852 -0.01592126 -0.0098282612 -198.29586 0 1946100 -198.29586 -198.29586 0.041924401 0.024209159 0.038591584 0.062972461 -198.29586 0 1946200 -198.29586 -198.29586 0.003597916 0.0085354556 0.0091460321 -0.0068877398 -198.29586 0 1946300 -198.29586 -198.29586 2.396885e-05 -3.8728724e-05 9.1802082e-06 0.00010145507 -198.29586 0 1946400 -198.29586 -198.29586 1.0226882e-06 -5.6737184e-06 1.754127e-06 6.987656e-06 -198.29586 0 1946475 -198.29586 -198.29586 -2.1653947e-09 1.8573627e-08 2.2165264e-08 -4.7235075e-08 -198.29586 0 Loop time of 13.3725 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.295760337 -198.295862384 -198.295862384 Force two-norm initial, final = 0.342979 5.84044e-10 Force max component initial, final = 0.247482 1.5152e-10 Final line search alpha, max atom move = 0.5 7.57599e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 92.10 Neigh | 0.028512 | 0.028512 | 0.028512 | 0.0 | 0.21 Comm | 0.21594 | 0.21594 | 0.21594 | 0.0 | 1.61 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.01 Other | | 0.8102 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23107 ave 23107 max 23107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23107 Ave neighs/atom = 199.198 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 : 1946475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946475 -198.2751 -198.2751 9.1513871 58.294257 -75.662397 44.822301 -198.2751 0 1946500 -198.27535 -198.27535 -0.50905147 0.47613369 2.2215509 -4.224839 -198.27535 0 1946600 -198.27537 -198.27537 0.18660752 -0.0065824401 0.11771243 0.44869257 -198.27537 0 1946700 -198.27538 -198.27538 -0.087085398 -0.0090712018 -0.088309149 -0.16387584 -198.27538 0 1946800 -198.27538 -198.27538 0.0030354594 0.014219919 -0.032792597 0.027679057 -198.27538 0 1946900 -198.27538 -198.27538 -1.3800211e-06 6.8155269e-05 -9.2886713e-05 2.0591381e-05 -198.27538 0 1947000 -198.27538 -198.27538 -7.2396641e-08 -1.8213153e-06 1.6733272e-06 -6.9201833e-08 -198.27538 0 1947005 -198.27538 -198.27538 9.4414612e-09 4.9882337e-07 -4.2623575e-07 -4.426324e-08 -198.27538 0 Loop time of 8.91211 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275104946 -198.275376171 -198.275376171 Force two-norm initial, final = 0.33993 2.90527e-09 Force max component initial, final = 0.242716 1.59984e-09 Final line search alpha, max atom move = 1 1.59984e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1811 | 8.1811 | 8.1811 | 0.0 | 91.80 Neigh | 0.19872 | 0.19872 | 0.19872 | 0.0 | 2.23 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 1.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.3634 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23295 ave 23295 max 23295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23295 Ave neighs/atom = 200.819 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 : 1947005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947005 -198.23728 -198.23728 16.75495 38.676909 -71.34234 82.930282 -198.23728 0 1947100 -198.23795 -198.23795 -0.16696923 1.8985052 -0.66593464 -1.7334783 -198.23795 0 1947200 -198.23798 -198.23798 0.35688349 0.64272221 0.38999393 0.037934341 -198.23798 0 1947300 -198.23799 -198.23799 0.38819268 -0.29181641 0.43216643 1.024228 -198.23799 0 1947400 -198.23799 -198.23799 -0.038742152 -0.1280948 0.058886624 -0.047018281 -198.23799 0 1947500 -198.23799 -198.23799 -0.13592612 -0.050611736 -0.24102712 -0.11613949 -198.23799 0 1947600 -198.23799 -198.23799 -0.027131939 -0.14893501 0.059624656 0.007914535 -198.23799 0 1947700 -198.23799 -198.23799 0.014936852 0.044281746 -0.0086635942 0.0091924051 -198.23799 0 1947800 -198.23799 -198.23799 0.00010193406 4.5753364e-05 0.00014619401 0.00011385483 -198.23799 0 1947900 -198.23799 -198.23799 1.5752715e-08 3.2464956e-08 -7.4432429e-08 8.9225617e-08 -198.23799 0 1948000 -198.23799 -198.23799 4.1435049e-09 1.1835663e-08 1.1998282e-08 -1.1403431e-08 -198.23799 0 1948100 -198.23799 -198.23799 6.0061605e-10 1.2938734e-09 -5.0281182e-10 1.0107866e-09 -198.23799 0 1948127 -198.23799 -198.23799 5.806175e-11 7.0025495e-10 -3.7334353e-11 -4.8873535e-10 -198.23799 0 Loop time of 19.0644 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23727678 -198.237990257 -198.237990257 Force two-norm initial, final = 0.376618 3.21684e-12 Force max component initial, final = 0.266045 2.24634e-12 Final line search alpha, max atom move = 1 2.24634e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.036 | 17.036 | 17.036 | 0.0 | 89.36 Neigh | 0.68685 | 0.68685 | 0.68685 | 0.0 | 3.60 Comm | 0.31693 | 0.31693 | 0.31693 | 0.0 | 1.66 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.11 Modify | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.12 Other | | 0.9809 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23310 ave 23310 max 23310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23310 Ave neighs/atom = 200.948 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948127 -198.18293 -198.18293 24.238951 16.371357 -64.719201 121.0647 -198.18293 0 1948200 -198.1843 -198.1843 0.78020005 0.7202198 1.9233822 -0.30300186 -198.1843 0 1948300 -198.18433 -198.18433 0.25961624 2.4123662 2.0184796 -3.6519971 -198.18433 0 1948400 -198.18434 -198.18434 -0.22740836 -0.19022476 -0.24688591 -0.24511441 -198.18434 0 1948500 -198.18434 -198.18434 0.017977229 -0.095854831 0.024919697 0.12486682 -198.18434 0 1948600 -198.18434 -198.18434 -0.027436697 0.022945415 -0.079536072 -0.025719433 -198.18434 0 1948700 -198.18434 -198.18434 -0.019967134 0.033779057 -0.075234948 -0.018445512 -198.18434 0 1948800 -198.18434 -198.18434 0.0039489754 0.0061167798 0.0037372198 0.0019929266 -198.18434 0 1948900 -198.18434 -198.18434 -0.00050210479 -0.00099825553 -0.003876491 0.0033684322 -198.18434 0 1949000 -198.18434 -198.18434 -2.5836408e-06 -1.1073879e-05 6.6929538e-06 -3.3699972e-06 -198.18434 0 1949100 -198.18434 -198.18434 -1.3167832e-09 5.4762329e-08 2.0156505e-08 -7.8869183e-08 -198.18434 0 1949200 -198.18434 -198.18434 1.2981575e-08 -1.0961171e-07 5.5710831e-08 9.28456e-08 -198.18434 0 1949264 -198.18434 -198.18434 -1.8639093e-10 4.8169729e-10 -5.6725055e-10 -4.7361954e-10 -198.18434 0 Loop time of 19.4451 on 1 procs for 1137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182933746 -198.184337335 -198.184337335 Force two-norm initial, final = 0.451235 9.97682e-12 Force max component initial, final = 0.388421 2.48193e-12 Final line search alpha, max atom move = 1 2.48193e-12 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 89.31 Neigh | 0.61011 | 0.61011 | 0.61011 | 0.0 | 3.14 Comm | 0.40865 | 0.40865 | 0.40865 | 0.0 | 2.10 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.11 Modify | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.12 Other | | 1.017 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 160 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949264 -198.11451 -198.11451 30.879463 -6.2199991 -56.577582 155.43597 -198.11451 0 1949300 -198.11659 -198.11659 -0.61565493 -1.4874831 -0.65267909 0.29319741 -198.11659 0 1949400 -198.1167 -198.1167 0.63695557 -0.84466275 0.85715564 1.8983738 -198.1167 0 1949500 -198.11671 -198.11671 0.088843722 0.78627145 -0.30686913 -0.21287116 -198.11671 0 1949600 -198.11671 -198.11671 0.090123089 0.17872157 -0.1551532 0.24680089 -198.11671 0 1949700 -198.11671 -198.11671 -0.073641555 -0.056111086 -0.070997502 -0.093816076 -198.11671 0 1949800 -198.11671 -198.11671 -0.021542783 0.0013391565 -0.0094544938 -0.056513011 -198.11671 0 1949900 -198.11671 -198.11671 -0.0037286085 0.043813256 0.019974525 -0.074973608 -198.11671 0 1950000 -198.11671 -198.11671 0.0012533043 0.0027752323 0.010405858 -0.0094211778 -198.11671 0 1950100 -198.11671 -198.11671 1.0508393e-05 -2.6037804e-06 3.6151268e-05 -2.0223077e-06 -198.11671 0 1950200 -198.11671 -198.11671 2.709098e-06 8.2644864e-06 5.8389359e-06 -5.9761284e-06 -198.11671 0 1950256 -198.11671 -198.11671 1.1186676e-07 8.7531675e-07 4.1553774e-07 -9.5525422e-07 -198.11671 0 Loop time of 16.8457 on 1 procs for 992 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 = -198.11450721 -198.116712562 -198.116712562 Force two-norm initial, final = 0.541522 4.41122e-09 Force max component initial, final = 0.498771 3.06453e-09 Final line search alpha, max atom move = 1 3.06453e-09 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 87.97 Neigh | 0.66928 | 0.66928 | 0.66928 | 0.0 | 3.97 Comm | 0.33039 | 0.33039 | 0.33039 | 0.0 | 1.96 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 1.025 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23460 ave 23460 max 23460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23460 Ave neighs/atom = 202.241 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950256 -198.03608 -198.03608 44.824401 -10.368574 -40.329413 185.17119 -198.03608 0 1950300 -198.03893 -198.03893 -1.8572654 0.17705053 2.6827831 -8.4316299 -198.03893 0 1950400 -198.03918 -198.03918 -1.1175458 -0.93390866 -1.173809 -1.2449196 -198.03918 0 1950500 -198.03919 -198.03919 -0.15944251 -0.20741117 -0.42413436 0.15321799 -198.03919 0 1950600 -198.03919 -198.03919 0.008070933 -0.0015406633 -0.012198655 0.037952118 -198.03919 0 1950700 -198.03919 -198.03919 0.0080791057 -0.0053917068 0.015610233 0.014018791 -198.03919 0 1950800 -198.03919 -198.03919 6.2860094e-06 1.4556429e-05 1.3726527e-05 -9.4249278e-06 -198.03919 0 1950900 -198.03919 -198.03919 8.2251977e-08 1.8449957e-07 2.3299964e-07 -1.7074328e-07 -198.03919 0 1951000 -198.03919 -198.03919 -3.5448898e-08 -8.9317222e-09 -5.3844103e-08 -4.357087e-08 -198.03919 0 1951100 -198.03919 -198.03919 -3.6022731e-10 -1.0933071e-09 -1.117206e-09 1.1298312e-09 -198.03919 0 1951140 -198.03919 -198.03919 2.3939462e-10 -1.5375102e-10 3.3760868e-10 5.3432621e-10 -198.03919 0 Loop time of 15.1843 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.03607808 -198.039192521 -198.039192521 Force two-norm initial, final = 0.62171 2.67999e-12 Force max component initial, final = 0.594304 1.71456e-12 Final line search alpha, max atom move = 1 1.71456e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 89.42 Neigh | 0.58692 | 0.58692 | 0.58692 | 0.0 | 3.87 Comm | 0.28093 | 0.28093 | 0.28093 | 0.0 | 1.85 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.01 Other | | 0.7359 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951140 -197.95295 -197.95295 50.397103 -36.310276 -34.088223 221.58981 -197.95295 0 1951200 -197.9564 -197.9564 6.3661126 -0.3758799 -1.9521688 21.426387 -197.9564 0 1951300 -197.95661 -197.95661 -6.6219669 -7.0196367 -7.4526807 -5.3935832 -197.95661 0 1951400 -197.95665 -197.95665 -1.7438997 -0.76473353 -0.52301444 -3.9439512 -197.95665 0 1951500 -197.95667 -197.95667 5.3069483 2.7444525 7.1614351 6.0149573 -197.95667 0 1951600 -197.95668 -197.95668 0.23779088 0.2757388 0.23640993 0.20122389 -197.95668 0 1951700 -197.95668 -197.95668 -0.075032911 -0.10429062 0.01172969 -0.1325378 -197.95668 0 1951800 -197.95668 -197.95668 0.0082829657 -0.038708888 -0.10310718 0.16666496 -197.95668 0 1951900 -197.95668 -197.95668 0.24988113 0.097048858 0.30869193 0.34390261 -197.95668 0 1952000 -197.95668 -197.95668 -0.0090342113 -0.0016679883 0.010647791 -0.036082437 -197.95668 0 1952100 -197.95668 -197.95668 0.011573977 -0.017835196 -0.0031548107 0.055711938 -197.95668 0 1952200 -197.95668 -197.95668 0.023232273 0.01949244 0.0030800592 0.047124319 -197.95668 0 1952300 -197.95668 -197.95668 0.075650606 0.072552043 0.062424233 0.091975542 -197.95668 0 1952400 -197.95668 -197.95668 0.015189598 0.031567975 0.0010868918 0.012913926 -197.95668 0 1952500 -197.95668 -197.95668 0.0022219874 -0.0065199935 0.012063708 0.0011222475 -197.95668 0 1952600 -197.95668 -197.95668 0.0047288736 0.0098528745 -0.0023350674 0.0066688138 -197.95668 0 1952700 -197.95668 -197.95668 -0.012345553 -0.010421563 -0.016840149 -0.0097749467 -197.95668 0 1952800 -197.95668 -197.95668 0.0015809861 -0.0047241237 0.010610201 -0.0011431191 -197.95668 0 1952869 -197.95668 -197.95668 -0.00065707914 -0.0055176462 0.0020151219 0.0015312869 -197.95668 0 Loop time of 30.9774 on 1 procs for 1729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.952954618 -197.956680017 -197.956680017 Force two-norm initial, final = 0.741579 2.03373e-05 Force max component initial, final = 0.711433 1.77247e-05 Final line search alpha, max atom move = 1 1.77247e-05 Iterations, force evaluations = 1729 3458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.193 | 26.193 | 26.193 | 0.0 | 84.56 Neigh | 2.82 | 2.82 | 2.82 | 0.0 | 9.10 Comm | 0.61088 | 0.61088 | 0.61088 | 0.0 | 1.97 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.0034659 | 0.0034659 | 0.0034659 | 0.0 | 0.01 Other | | 1.349 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23424 ave 23424 max 23424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23424 Ave neighs/atom = 201.931 Neighbor list builds = 555 Dangerous builds = 478 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952869 -197.86942 -197.86942 56.985438 -36.384032 -25.174043 232.51439 -197.86942 0 1952900 -197.87302 -197.87302 -2.594325 -10.832359 36.802848 -33.753464 -197.87302 0 1953000 -197.87344 -197.87344 6.0853774 10.07907 8.9219724 -0.74491021 -197.87344 0 1953100 -197.8735 -197.8735 3.4766852 6.1923693 6.0522142 -1.814528 -197.8735 0 1953200 -197.87357 -197.87357 1.7714107 3.8153114 4.4644705 -2.9655498 -197.87357 0 1953300 -197.87359 -197.87359 -0.20688411 -0.46259327 0.50787096 -0.66593003 -197.87359 0 1953400 -197.87359 -197.87359 0.34881702 1.1780468 0.20609067 -0.33768646 -197.87359 0 1953500 -197.87359 -197.87359 -0.070052771 -0.041284027 -0.39251948 0.22364519 -197.87359 0 1953600 -197.87359 -197.87359 -0.018887688 -0.018915996 0.009250796 -0.046997864 -197.87359 0 1953700 -197.87359 -197.87359 0.007044755 -0.012098327 0.017825167 0.015407425 -197.87359 0 1953800 -197.87359 -197.87359 -1.7677887e-05 -0.00048011186 0.00057488586 -0.00014780766 -197.87359 0 Loop time of 18.0742 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.869420584 -197.873594332 -197.873594332 Force two-norm initial, final = 0.772941 2.79652e-06 Force max component initial, final = 0.74677 1.84718e-06 Final line search alpha, max atom move = 1 1.84718e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 77.88 Neigh | 2.5354 | 2.5354 | 2.5354 | 0.0 | 14.03 Comm | 0.42878 | 0.42878 | 0.42878 | 0.0 | 2.37 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.01 Other | | 1.031 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23376 ave 23376 max 23376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23376 Ave neighs/atom = 201.517 Neighbor list builds = 556 Dangerous builds = 476 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953800 -197.78952 -197.78952 49.689335 -44.761248 -20.622691 214.45195 -197.78952 0 1953900 -197.79298 -197.79298 8.3665244 10.561207 9.3712731 5.167093 -197.79298 0 1954000 -197.79304 -197.79304 1.7855859 0.69699515 1.5772321 3.0825303 -197.79304 0 1954100 -197.79305 -197.79305 0.35984087 0.30217766 0.010396491 0.76694847 -197.79305 0 1954200 -197.79305 -197.79305 0.089937492 0.39620046 -0.11009062 -0.016297365 -197.79305 0 1954300 -197.79305 -197.79305 0.038271874 0.040096806 0.11425039 -0.039531575 -197.79305 0 1954400 -197.79305 -197.79305 0.034413675 0.014806651 0.057156919 0.031277456 -197.79305 0 1954500 -197.79305 -197.79305 0.0037258528 0.028404301 0.011640394 -0.028867137 -197.79305 0 1954600 -197.79305 -197.79305 -0.088880649 -0.10511773 -0.10823022 -0.053293994 -197.79305 0 1954700 -197.79305 -197.79305 0.0032747929 0.002099984 0.0026217843 0.0051026103 -197.79305 0 1954800 -197.79305 -197.79305 3.3217517e-05 4.7861744e-05 8.2369485e-05 -3.0578676e-05 -197.79305 0 1954900 -197.79305 -197.79305 -2.0272549e-07 -1.0284352e-06 5.6500991e-07 -1.4475119e-07 -197.79305 0 1954925 -197.79305 -197.79305 -1.2301447e-09 -5.1872194e-08 8.0742932e-08 -3.2561172e-08 -197.79305 0 Loop time of 19.9864 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.789523522 -197.793050499 -197.793050499 Force two-norm initial, final = 0.719773 7.81878e-10 Force max component initial, final = 0.68906 2.59521e-10 Final line search alpha, max atom move = 0.5 1.2976e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.041 | 17.041 | 17.041 | 0.0 | 85.26 Neigh | 1.3913 | 1.3913 | 1.3913 | 0.0 | 6.96 Comm | 0.45187 | 0.45187 | 0.45187 | 0.0 | 2.26 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.022717 | 0.022717 | 0.022717 | 0.0 | 0.11 Other | | 1.079 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 329 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954925 -197.71403 -197.71403 35.820522 -65.140035 -19.117806 191.71941 -197.71403 0 1955000 -197.71682 -197.71682 0.34904011 4.1087965 -2.4500898 -0.61158636 -197.71682 0 1955100 -197.71692 -197.71692 2.6464044 0.45889841 1.9741182 5.5061965 -197.71692 0 1955200 -197.71692 -197.71692 -0.088125488 -0.10145494 -0.28720283 0.12428131 -197.71692 0 1955300 -197.71692 -197.71692 0.051625229 0.080187747 0.049525633 0.025162307 -197.71692 0 1955400 -197.71692 -197.71692 0.00051381026 0.00099333226 -0.0003604963 0.00090859483 -197.71692 0 1955500 -197.71692 -197.71692 2.3549052e-07 5.7608803e-07 8.0933113e-07 -6.7894759e-07 -197.71692 0 1955600 -197.71692 -197.71692 3.6320958e-07 2.558784e-07 5.0639084e-07 3.273595e-07 -197.71692 0 1955700 -197.71692 -197.71692 -3.0097675e-09 -1.495454e-08 -3.4156287e-08 4.0081525e-08 -197.71692 0 1955800 -197.71692 -197.71692 -7.4105188e-10 -1.6474215e-09 -1.73332e-10 -4.0240217e-10 -197.71692 0 1955804 -197.71692 -197.71692 -2.2889948e-09 1.2330499e-10 -4.0395878e-09 -2.9507017e-09 -197.71692 0 Loop time of 15.3332 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 = -197.714025856 -197.716923341 -197.716923341 Force two-norm initial, final = 0.665525 1.87389e-11 Force max component initial, final = 0.616232 1.29871e-11 Final line search alpha, max atom move = 1 1.29871e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.502 | 13.502 | 13.502 | 0.0 | 88.06 Neigh | 0.82343 | 0.82343 | 0.82343 | 0.0 | 5.37 Comm | 0.33424 | 0.33424 | 0.33424 | 0.0 | 2.18 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.018389 | 0.018389 | 0.018389 | 0.0 | 0.12 Other | | 0.6549 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 202 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955804 -197.64474 -197.64474 33.337181 -62.294055 -13.860543 176.16614 -197.64474 0 1955900 -197.64704 -197.64704 -0.98120033 0.91786152 9.1434454 -13.004908 -197.64704 0 1956000 -197.6471 -197.6471 -0.18711618 1.8720546 0.81323931 -3.2466424 -197.6471 0 1956100 -197.64712 -197.64712 3.822352 3.5385045 3.612403 4.3161484 -197.64712 0 1956200 -197.64712 -197.64712 -0.065528651 0.13375188 -0.062851104 -0.26748673 -197.64712 0 1956300 -197.64712 -197.64712 -0.10840937 -0.12891769 -0.03610232 -0.16020809 -197.64712 0 1956400 -197.64712 -197.64712 -0.21551917 -0.15324871 -0.37198056 -0.12132825 -197.64712 0 1956500 -197.64712 -197.64712 -0.0092503982 -0.050935659 -0.0074454826 0.030629947 -197.64712 0 1956600 -197.64712 -197.64712 0.006475985 0.0071411698 0.0083220447 0.0039647406 -197.64712 0 1956700 -197.64712 -197.64712 -7.0278194e-06 0.0005775012 -0.00044984038 -0.00014874427 -197.64712 0 1956800 -197.64712 -197.64712 4.5948047e-05 5.3484026e-05 5.3783278e-05 3.0576835e-05 -197.64712 0 1956900 -197.64712 -197.64712 2.3635336e-08 3.2557443e-07 -8.7582603e-07 6.2115761e-07 -197.64712 0 1957000 -197.64712 -197.64712 -6.4215594e-09 -9.6329847e-10 -4.3797925e-09 -1.3921587e-08 -197.64712 0 1957060 -197.64712 -197.64712 -2.0058039e-11 4.0053708e-10 -1.9244557e-10 -2.6826563e-10 -197.64712 0 Loop time of 22.7692 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.644742985 -197.647124987 -197.647124987 Force two-norm initial, final = 0.612946 2.9434e-12 Force max component initial, final = 0.566392 1.28837e-12 Final line search alpha, max atom move = 1 1.28837e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 83.95 Neigh | 1.9705 | 1.9705 | 1.9705 | 0.0 | 8.65 Comm | 0.50086 | 0.50086 | 0.50086 | 0.0 | 2.20 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.02341 | 0.02341 | 0.02341 | 0.0 | 0.10 Other | | 1.16 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23352 ave 23352 max 23352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23352 Ave neighs/atom = 201.31 Neighbor list builds = 432 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957060 -197.58383 -197.58383 23.788865 -66.706301 -9.996427 148.06932 -197.58383 0 1957100 -197.58544 -197.58544 10.06375 11.411744 -1.8050872 20.584592 -197.58544 0 1957200 -197.58555 -197.58555 -1.6419118 -0.34268008 -0.47229624 -4.1107592 -197.58555 0 1957300 -197.58556 -197.58556 -0.51087972 -0.24839252 -0.45254046 -0.83170619 -197.58556 0 1957400 -197.58556 -197.58556 -0.44346793 -0.63399348 -0.73220134 0.035791043 -197.58556 0 1957500 -197.58556 -197.58556 0.0040338971 -0.0093378819 0.017475902 0.0039636709 -197.58556 0 1957600 -197.58556 -197.58556 0.012192416 -0.025043631 0.064234413 -0.0026135348 -197.58556 0 1957700 -197.58556 -197.58556 0.020203856 -0.0016815418 0.0084180425 0.053875068 -197.58556 0 1957800 -197.58556 -197.58556 -0.00087113904 -0.00065033114 -0.00062033491 -0.0013427511 -197.58556 0 1957895 -197.58556 -197.58556 2.2702371e-07 2.9521262e-07 8.0399333e-08 3.0545917e-07 -197.58556 0 Loop time of 14.6752 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.583832991 -197.585557682 -197.585557682 Force two-norm initial, final = 0.532205 1.41693e-08 Force max component initial, final = 0.47618 2.96417e-09 Final line search alpha, max atom move = 0.5 1.48209e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.822 | 12.822 | 12.822 | 0.0 | 87.37 Neigh | 0.88104 | 0.88104 | 0.88104 | 0.0 | 6.00 Comm | 0.25078 | 0.25078 | 0.25078 | 0.0 | 1.71 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.15 Other | | 0.6983 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 198 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957895 -197.53329 -197.53329 12.875505 -69.129246 -7.031452 114.78721 -197.53329 0 1957900 -197.53406 -197.53406 12.769737 23.048345 1.6752203 13.585646 -197.53406 0 1958000 -197.53443 -197.53443 0.23038771 -0.07451568 -0.033564078 0.7992429 -197.53443 0 1958100 -197.53444 -197.53444 0.17734025 -0.29117839 -0.92890791 1.752107 -197.53444 0 1958200 -197.53444 -197.53444 -0.012548256 -0.0014888515 -0.04667093 0.010515015 -197.53444 0 1958300 -197.53444 -197.53444 0.00082700247 -0.0056486447 0.0070006416 0.0011290105 -197.53444 0 1958327 -197.53444 -197.53444 -0.0028910103 0.00016232488 -0.00091507902 -0.0079202768 -197.53444 0 Loop time of 7.67252 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.533286737 -197.534441454 -197.534441454 Force two-norm initial, final = 0.438703 2.67225e-05 Force max component initial, final = 0.369219 2.5473e-05 Final line search alpha, max atom move = 1 2.5473e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6555 | 6.6555 | 6.6555 | 0.0 | 86.74 Neigh | 0.41106 | 0.41106 | 0.41106 | 0.0 | 5.36 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 1.88 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.01 Other | | 0.4606 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958327 -197.49478 -197.49478 3.9180602 -50.197377 -13.416764 75.368322 -197.49478 0 1958400 -197.49537 -197.49537 0.8403712 0.52793987 2.8963476 -0.9031739 -197.49537 0 1958500 -197.49539 -197.49539 -0.50871604 0.59720721 -2.8313716 0.70801631 -197.49539 0 1958600 -197.4954 -197.4954 -0.15556252 -0.023524637 0.061963835 -0.50512676 -197.4954 0 1958700 -197.4954 -197.4954 -0.080865534 0.038053849 0.026243915 -0.30689437 -197.4954 0 1958800 -197.4954 -197.4954 -0.02339844 -0.01199386 -0.0049826446 -0.053218815 -197.4954 0 1958900 -197.4954 -197.4954 -0.086082184 -0.094269544 -0.14776156 -0.016215453 -197.4954 0 1959000 -197.4954 -197.4954 0.0087035074 -0.03580813 -0.13204959 0.19396824 -197.4954 0 1959100 -197.4954 -197.4954 0.0078931712 -0.007950007 0.088504546 -0.056875026 -197.4954 0 1959200 -197.4954 -197.4954 0.061275623 0.10422981 0.0025121931 0.077084864 -197.4954 0 1959300 -197.4954 -197.4954 0.00054486739 -0.018876653 0.017861122 0.0026501325 -197.4954 0 1959400 -197.4954 -197.4954 0.0098506236 0.012506343 -0.018119819 0.035165347 -197.4954 0 1959481 -197.4954 -197.4954 -1.9364345e-05 -3.2706128e-06 -2.7987228e-05 -2.6835195e-05 -197.4954 0 Loop time of 19.5109 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.494784487 -197.495397879 -197.495397879 Force two-norm initial, final = 0.300235 5.10485e-07 Force max component initial, final = 0.242465 1.60455e-07 Final line search alpha, max atom move = 1 1.60455e-07 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 90.79 Neigh | 0.67125 | 0.67125 | 0.67125 | 0.0 | 3.44 Comm | 0.27335 | 0.27335 | 0.27335 | 0.0 | 1.40 Output | 0.016686 | 0.016686 | 0.016686 | 0.0 | 0.09 Modify | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 0.01 Other | | 0.8322 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23955 ave 23955 max 23955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23955 Ave neighs/atom = 206.509 Neighbor list builds = 120 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 : 1959481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959481 -197.46837 -197.46837 10.1209 -16.879728 -10.057568 57.299997 -197.46837 0 1959500 -197.46864 -197.46864 4.5025816 -0.11301944 4.7438745 8.8768897 -197.46864 0 1959600 -197.46868 -197.46868 -1.3043618 -1.0120324 0.66174152 -3.5627945 -197.46868 0 1959700 -197.46869 -197.46869 -1.0627484 -1.6942617 -2.3676458 0.87366217 -197.46869 0 1959800 -197.46869 -197.46869 0.21837451 -0.15117186 0.28289969 0.52339569 -197.46869 0 1959900 -197.46869 -197.46869 -0.078291203 -0.10190641 -0.083268025 -0.049699175 -197.46869 0 1960000 -197.46869 -197.46869 -0.064492495 -0.083285776 -0.026944423 -0.083247287 -197.46869 0 1960100 -197.46869 -197.46869 -0.00080901928 -0.018301802 0.17337371 -0.15749897 -197.46869 0 1960200 -197.46869 -197.46869 -0.099382551 -0.0073867362 -0.17019176 -0.12056916 -197.46869 0 1960300 -197.46869 -197.46869 0.00033449263 -0.002311859 0.0023872862 0.00092805061 -197.46869 0 1960400 -197.46869 -197.46869 1.1829862e-05 7.1272703e-05 -0.00014457199 0.00010878887 -197.46869 0 1960500 -197.46869 -197.46869 1.903768e-06 -1.7011191e-05 -3.5410026e-06 2.6263498e-05 -197.46869 0 1960600 -197.46869 -197.46869 -1.3457129e-07 5.9034798e-07 -8.6008809e-07 -1.3397377e-07 -197.46869 0 1960700 -197.46869 -197.46869 -1.1326702e-08 -1.8151799e-08 1.0577303e-08 -2.6405612e-08 -197.46869 0 1960800 -197.46869 -197.46869 -6.9930502e-11 -9.1628081e-11 1.5341448e-10 -2.7157791e-10 -197.46869 0 1960821 -197.46869 -197.46869 -4.542661e-10 -3.5724795e-10 -1.3302693e-10 -8.7252341e-10 -197.46869 0 Loop time of 22.7433 on 1 procs for 1340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.468372275 -197.468693681 -197.468693681 Force two-norm initial, final = 0.199187 3.20756e-12 Force max component initial, final = 0.184356 2.80714e-12 Final line search alpha, max atom move = 1 2.80714e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.458 | 20.458 | 20.458 | 0.0 | 89.95 Neigh | 0.60556 | 0.60556 | 0.60556 | 0.0 | 2.66 Comm | 0.51651 | 0.51651 | 0.51651 | 0.0 | 2.27 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.00 Modify | 0.0032253 | 0.0032253 | 0.0032253 | 0.0 | 0.01 Other | | 1.159 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23344 ave 23344 max 23344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23344 Ave neighs/atom = 201.241 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 : 1960821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960821 -197.45442 -197.45442 4.2434165 -30.461231 -2.4328946 45.624375 -197.45442 0 1960900 -197.45452 -197.45452 0.066031115 0.92827303 -3.0840424 2.3538627 -197.45452 0 1961000 -197.45452 -197.45452 -0.37509196 -0.39938306 -0.55358382 -0.17230899 -197.45452 0 1961100 -197.45452 -197.45452 -0.048681124 -0.03994027 -0.041789755 -0.064313348 -197.45452 0 1961200 -197.45452 -197.45452 0.0058631025 -0.065631356 0.094287064 -0.0110664 -197.45452 0 1961300 -197.45452 -197.45452 1.9728258e-05 0.00011847027 7.9544092e-05 -0.00013882959 -197.45452 0 1961400 -197.45452 -197.45452 3.473511e-06 -1.9364881e-06 6.9320781e-07 1.1663813e-05 -197.45452 0 1961500 -197.45452 -197.45452 3.2724155e-08 -2.6216303e-07 3.1896266e-07 4.1372835e-08 -197.45452 0 1961600 -197.45452 -197.45452 3.0724473e-10 -3.4646161e-09 3.017941e-09 1.3684093e-09 -197.45452 0 1961657 -197.45452 -197.45452 -3.2408026e-10 7.8110807e-11 -9.2689003e-11 -9.5766258e-10 -197.45452 0 Loop time of 13.914 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.454415532 -197.454522864 -197.454522864 Force two-norm initial, final = 0.177967 5.07216e-12 Force max component initial, final = 0.146804 3.08121e-12 Final line search alpha, max atom move = 1 3.08121e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.614 | 12.614 | 12.614 | 0.0 | 90.66 Neigh | 0.22948 | 0.22948 | 0.22948 | 0.0 | 1.65 Comm | 0.17919 | 0.17919 | 0.17919 | 0.0 | 1.29 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0386 | 0.0386 | 0.0386 | 0.0 | 0.28 Other | | 0.8521 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23368 ave 23368 max 23368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23368 Ave neighs/atom = 201.448 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 : 1961657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961657 -197.45479 -197.45479 -6.1399171 6.3968712 -2.7198974 -22.096725 -197.45479 0 1961700 -197.45481 -197.45481 -1.8399709 -1.2444551 0.38546211 -4.6609196 -197.45481 0 1961800 -197.45481 -197.45481 -0.21581056 -0.0035620036 -0.24105757 -0.40281212 -197.45481 0 1961900 -197.45481 -197.45481 0.074682472 0.096213549 0.098962474 0.028871393 -197.45481 0 1962000 -197.45481 -197.45481 0.0059240025 -0.00088013071 -0.002244459 0.020896597 -197.45481 0 1962100 -197.45481 -197.45481 7.9673029e-06 0.0001051846 -8.6873396e-05 5.5907028e-06 -197.45481 0 1962200 -197.45481 -197.45481 7.6225247e-07 -2.4462373e-07 8.4583467e-07 1.6855465e-06 -197.45481 0 1962300 -197.45481 -197.45481 1.108239e-07 -2.076552e-07 -9.5015326e-08 6.3514224e-07 -197.45481 0 1962400 -197.45481 -197.45481 -9.0971633e-09 -3.1002686e-09 -2.4531194e-08 3.3997299e-10 -197.45481 0 1962428 -197.45481 -197.45481 1.6464229e-10 1.7873165e-09 -1.0754868e-09 -2.1790291e-10 -197.45481 0 Loop time of 12.759 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.454787515 -197.454811838 -197.454811838 Force two-norm initial, final = 0.0749219 1.57475e-11 Force max component initial, final = 0.0711028 5.75082e-12 Final line search alpha, max atom move = 1 5.75082e-12 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.74 | 11.74 | 11.74 | 0.0 | 92.01 Neigh | 0.082189 | 0.082189 | 0.082189 | 0.0 | 0.64 Comm | 0.22779 | 0.22779 | 0.22779 | 0.0 | 1.79 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 0.7069 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23356 ave 23356 max 23356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23356 Ave neighs/atom = 201.345 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 : 1962428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962428 -197.46949 -197.46949 -1.4228187 26.548954 1.8597264 -32.677136 -197.46949 0 1962500 -197.46959 -197.46959 0.19092791 0.49245822 0.36826712 -0.28794161 -197.46959 0 1962600 -197.46959 -197.46959 0.41509054 0.91931246 0.58251938 -0.25656021 -197.46959 0 1962700 -197.46959 -197.46959 0.046361997 -0.00080938762 0.096142839 0.043752539 -197.46959 0 1962800 -197.46959 -197.46959 0.044911731 0.17999212 0.14193346 -0.18719039 -197.46959 0 1962900 -197.4696 -197.4696 0.048028895 0.028174808 -0.085874661 0.20178654 -197.4696 0 1963000 -197.4696 -197.4696 -0.00016771318 0.00078859464 0.0035977575 -0.0048894917 -197.4696 0 1963049 -197.4696 -197.4696 0.0016164995 0.0060218272 -0.0024441745 0.0012718457 -197.4696 0 Loop time of 10.4447 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.469490058 -197.469595026 -197.469595026 Force two-norm initial, final = 0.137127 2.13818e-05 Force max component initial, final = 0.105144 1.93741e-05 Final line search alpha, max atom move = 1 1.93741e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3274 | 9.3274 | 9.3274 | 0.0 | 89.30 Neigh | 0.27994 | 0.27994 | 0.27994 | 0.0 | 2.68 Comm | 0.21349 | 0.21349 | 0.21349 | 0.0 | 2.04 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.01 Other | | 0.6221 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 1963049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963049 -197.49637 -197.49637 -15.995662 23.563932 8.5462032 -80.09712 -197.49637 0 1963100 -197.49673 -197.49673 -0.8329203 -1.8897773 -3.2246277 2.6156441 -197.49673 0 1963200 -197.49677 -197.49677 -1.2156838 -0.45551736 -0.98812077 -2.2034133 -197.49677 0 1963300 -197.49678 -197.49678 -0.36089966 0.17612895 0.97757966 -2.2364076 -197.49678 0 1963400 -197.49678 -197.49678 -0.064856388 -0.070468896 -0.037453005 -0.086647264 -197.49678 0 1963500 -197.49678 -197.49678 -0.1069168 -0.18006523 -0.039537108 -0.10114807 -197.49678 0 1963600 -197.49678 -197.49678 -0.055100637 -0.071084107 -0.045728845 -0.048488958 -197.49678 0 1963700 -197.49678 -197.49678 -0.0010484737 -0.00042440034 -0.0014477974 -0.0012732235 -197.49678 0 1963800 -197.49678 -197.49678 0.00020196962 -6.8843985e-05 -8.2703642e-05 0.00075745649 -197.49678 0 1963900 -197.49678 -197.49678 9.4173993e-06 1.2397378e-05 8.4701818e-06 7.3846376e-06 -197.49678 0 1964000 -197.49678 -197.49678 -4.6350838e-08 -6.9441663e-09 1.1351927e-08 -1.4346028e-07 -197.49678 0 1964016 -197.49678 -197.49678 -5.6950936e-07 -9.5912818e-07 4.5615478e-09 -7.5396144e-07 -197.49678 0 Loop time of 17.1897 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.496373324 -197.496780525 -197.496780525 Force two-norm initial, final = 0.273383 3.9331e-09 Force max component initial, final = 0.25772 3.08541e-09 Final line search alpha, max atom move = 1 3.08541e-09 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.589 | 14.589 | 14.589 | 0.0 | 84.87 Neigh | 1.221 | 1.221 | 1.221 | 0.0 | 7.10 Comm | 0.30759 | 0.30759 | 0.30759 | 0.0 | 1.79 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.11 Other | | 1.053 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964016 -197.53481 -197.53481 -14.931309 36.653147 13.118415 -94.565487 -197.53481 0 1964100 -197.53549 -197.53549 1.7671366 2.85764 3.237178 -0.79340802 -197.53549 0 1964200 -197.5355 -197.5355 0.033428475 -0.012577738 0.0051899187 0.10767325 -197.5355 0 1964300 -197.5355 -197.5355 0.0066110805 0.047214717 0.0032563465 -0.030637822 -197.5355 0 1964400 -197.5355 -197.5355 0.00017513634 0.00034139911 0.00052406077 -0.00034005087 -197.5355 0 1964500 -197.5355 -197.5355 -5.9348735e-05 -6.5651635e-05 -6.5398027e-05 -4.6996543e-05 -197.5355 0 1964600 -197.5355 -197.5355 -3.9412395e-07 -4.6455163e-07 -3.453085e-07 -3.7251173e-07 -197.5355 0 1964669 -197.5355 -197.5355 -8.8245947e-09 -1.755189e-08 9.724244e-11 -9.0191367e-09 -197.5355 0 Loop time of 11.3682 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.534805144 -197.535501862 -197.535501862 Force two-norm initial, final = 0.334426 6.51455e-11 Force max component initial, final = 0.304228 5.6453e-11 Final line search alpha, max atom move = 1 5.6453e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9431 | 9.9431 | 9.9431 | 0.0 | 87.46 Neigh | 0.63527 | 0.63527 | 0.63527 | 0.0 | 5.59 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 1.62 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 0.604 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 132 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 : 1964669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964669 -197.58397 -197.58397 -22.496605 49.81901 4.9677685 -122.27659 -197.58397 0 1964700 -197.58506 -197.58506 8.4949746 -6.0071174 -1.1236451 32.615686 -197.58506 0 1964800 -197.58514 -197.58514 -0.39185505 -0.34902592 1.1653926 -1.9919318 -197.58514 0 1964900 -197.58516 -197.58516 1.9094724 2.2963917 2.8306596 0.60136612 -197.58516 0 1965000 -197.58516 -197.58516 0.33814658 0.66437281 0.34100946 0.0090574843 -197.58516 0 1965100 -197.58516 -197.58516 0.031511209 0.063764663 0.031747146 -0.00097818337 -197.58516 0 1965200 -197.58516 -197.58516 0.0094344228 0.064480171 -0.020336138 -0.015840765 -197.58516 0 1965300 -197.58516 -197.58516 0.004742842 0.012063407 0.0025191257 -0.00035400718 -197.58516 0 1965400 -197.58516 -197.58516 -0.0014887232 0.0051318864 0.0018729585 -0.011471014 -197.58516 0 1965500 -197.58516 -197.58516 -7.2760657e-05 8.0772805e-06 8.313202e-05 -0.00030949127 -197.58516 0 1965541 -197.58516 -197.58516 2.8844512e-06 -9.0657243e-06 1.3831751e-06 1.6335903e-05 -197.58516 0 Loop time of 15.5867 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.583967391 -197.585158714 -197.585158714 Force two-norm initial, final = 0.432115 1.04251e-07 Force max component initial, final = 0.393325 5.25528e-08 Final line search alpha, max atom move = 1 5.25528e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 84.17 Neigh | 1.2176 | 1.2176 | 1.2176 | 0.0 | 7.81 Comm | 0.42347 | 0.42347 | 0.42347 | 0.0 | 2.72 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 0.8233 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 252 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965541 -197.64337 -197.64337 -20.764313 64.299472 12.742589 -139.335 -197.64337 0 1965600 -197.64497 -197.64497 -1.3645445 -2.256439 -0.013192498 -1.8240021 -197.64497 0 1965700 -197.64505 -197.64505 3.0255886 2.3702401 4.6485007 2.058025 -197.64505 0 1965800 -197.64505 -197.64505 -0.29492823 -0.22686447 -0.25491976 -0.40300046 -197.64505 0 1965900 -197.64505 -197.64505 0.0096071402 0.017500624 -0.0044092437 0.01573004 -197.64505 0 1966000 -197.64505 -197.64505 -0.036613336 -0.063773442 -0.082740728 0.036674161 -197.64505 0 1966100 -197.64505 -197.64505 -0.033094347 -0.018135863 0.016593881 -0.09774106 -197.64505 0 1966200 -197.64505 -197.64505 0.075185603 0.084389304 0.094064686 0.047102819 -197.64505 0 1966300 -197.64505 -197.64505 0.0040061521 -0.024324808 0.03660824 -0.00026497538 -197.64505 0 1966400 -197.64505 -197.64505 0.00065641968 0.0010308025 0.00064612327 0.00029233332 -197.64505 0 1966406 -197.64505 -197.64505 0.00089801872 0.0005066885 -0.00087904547 0.0030664131 -197.64505 0 Loop time of 15.0688 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643366543 -197.645054449 -197.645054449 Force two-norm initial, final = 0.503791 1.0956e-05 Force max component initial, final = 0.448112 9.86287e-06 Final line search alpha, max atom move = 1 9.86287e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 86.77 Neigh | 0.78229 | 0.78229 | 0.78229 | 0.0 | 5.19 Comm | 0.39285 | 0.39285 | 0.39285 | 0.0 | 2.61 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 0.01 Other | | 0.8159 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 178 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966406 -197.71203 -197.71203 -24.65459 70.086251 15.441477 -159.4915 -197.71203 0 1966500 -197.71418 -197.71418 1.7313485 0.4384084 1.2312916 3.5243455 -197.71418 0 1966600 -197.71424 -197.71424 1.372712 1.7280374 2.0735123 0.3165863 -197.71424 0 1966700 -197.71424 -197.71424 -0.63039665 -0.33362152 -0.47955212 -1.0780163 -197.71424 0 1966800 -197.71424 -197.71424 0.021855457 0.013625948 0.0024446054 0.049495818 -197.71424 0 1966900 -197.71424 -197.71424 -0.014204273 -0.034869006 0.038604047 -0.046347859 -197.71424 0 1966968 -197.71424 -197.71424 0.0042527482 0.016604256 -0.00041809304 -0.0034279189 -197.71424 0 Loop time of 10.4065 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.712031695 -197.714242517 -197.714242517 Force two-norm initial, final = 0.572242 5.47578e-05 Force max component initial, final = 0.512803 5.33618e-05 Final line search alpha, max atom move = 1 5.33618e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6019 | 8.6019 | 8.6019 | 0.0 | 82.66 Neigh | 1.0579 | 1.0579 | 1.0579 | 0.0 | 10.17 Comm | 0.28445 | 0.28445 | 0.28445 | 0.0 | 2.73 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.01 Other | | 0.4606 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23400 ave 23400 max 23400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23400 Ave neighs/atom = 201.724 Neighbor list builds = 228 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966968 -197.78755 -197.78755 -33.25326 66.016264 14.384616 -180.16066 -197.78755 0 1967000 -197.78999 -197.78999 4.7192435 4.8900767 -11.420016 20.68767 -197.78999 0 1967100 -197.79034 -197.79034 -7.7191855 -6.7121421 -8.3215829 -8.1238316 -197.79034 0 1967200 -197.79038 -197.79038 0.054294484 -0.16039071 -0.090505846 0.41378001 -197.79038 0 1967300 -197.79038 -197.79038 -0.010798912 -0.11903168 -0.064314565 0.15094951 -197.79038 0 1967400 -197.79038 -197.79038 -0.046583776 -0.087239135 0.04013579 -0.092647982 -197.79038 0 1967500 -197.79038 -197.79038 -0.0013827324 -0.00080505412 -0.0007213576 -0.0026217853 -197.79038 0 1967600 -197.79038 -197.79038 -5.8842859e-05 -0.00028555867 -0.00075584679 0.00086487688 -197.79038 0 1967700 -197.79038 -197.79038 3.5942624e-08 1.9425986e-07 1.9157154e-06 -2.0021473e-06 -197.79038 0 1967800 -197.79038 -197.79038 1.3276696e-07 5.5064365e-07 3.3728114e-07 -4.8962391e-07 -197.79038 0 1967900 -197.79038 -197.79038 -2.1299804e-08 5.6185982e-08 -4.4411843e-08 -7.5673552e-08 -197.79038 0 1968000 -197.79038 -197.79038 -7.0185138e-09 -6.2289638e-09 -9.8206104e-09 -5.0059672e-09 -197.79038 0 1968100 -197.79038 -197.79038 -8.1569664e-09 -2.8696387e-08 -4.4965355e-09 8.7220232e-09 -197.79038 0 1968200 -197.79038 -197.79038 -5.5047337e-09 -2.2619969e-09 -5.5348141e-09 -8.7173902e-09 -197.79038 0 1968273 -197.79038 -197.79038 3.0433137e-10 1.3364724e-11 4.9563293e-10 4.0399646e-10 -197.79038 0 Loop time of 22.511 on 1 procs for 1305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.787554522 -197.790382294 -197.790382294 Force two-norm initial, final = 0.629513 4.92727e-12 Force max component initial, final = 0.579136 1.59285e-12 Final line search alpha, max atom move = 1 1.59285e-12 Iterations, force evaluations = 1305 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 87.28 Neigh | 1.1068 | 1.1068 | 1.1068 | 0.0 | 4.92 Comm | 0.46371 | 0.46371 | 0.46371 | 0.0 | 2.06 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0031281 | 0.0031281 | 0.0031281 | 0.0 | 0.01 Other | | 1.289 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 228 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968273 -197.86815 -197.86815 -47.038157 54.072973 23.246834 -218.43428 -197.86815 0 1968300 -197.87119 -197.87119 -36.091269 -58.012882 -23.06329 -27.197636 -197.87119 0 1968400 -197.87167 -197.87167 0.34643807 -1.8115839 1.8923062 0.95859186 -197.87167 0 1968500 -197.87174 -197.87174 -0.033145607 -0.02363701 -0.98135063 0.90555081 -197.87174 0 1968600 -197.87174 -197.87174 0.07070576 -0.18207967 0.071351875 0.32284508 -197.87174 0 1968700 -197.87174 -197.87174 0.058574839 0.081466503 0.036789106 0.057468907 -197.87174 0 1968800 -197.87174 -197.87174 0.006963835 0.00031125797 0.014582594 0.005997653 -197.87174 0 1968900 -197.87174 -197.87174 0.0035181554 0.0049064189 -0.0032632263 0.0089112736 -197.87174 0 1968969 -197.87174 -197.87174 -0.0064402688 -0.0022454899 -0.018959697 0.0018843805 -197.87174 0 Loop time of 12.2589 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.868151916 -197.871741846 -197.871741846 Force two-norm initial, final = 0.73774 6.23168e-05 Force max component initial, final = 0.701954 6.0908e-05 Final line search alpha, max atom move = 1 6.0908e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 84.95 Neigh | 0.90798 | 0.90798 | 0.90798 | 0.0 | 7.41 Comm | 0.30324 | 0.30324 | 0.30324 | 0.0 | 2.47 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 0.6316 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 168 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968969 -197.95141 -197.95141 -56.649688 39.672806 24.63334 -234.25521 -197.95141 0 1969000 -197.95456 -197.95456 8.0324725 1.9805839 -17.28692 39.403753 -197.95456 0 1969100 -197.95532 -197.95532 2.3288716 -4.8958718 5.1956609 6.6868256 -197.95532 0 1969200 -197.95549 -197.95549 5.4502814 6.6294941 3.0363407 6.6850095 -197.95549 0 1969300 -197.95553 -197.95553 -1.2421942 -4.3745626 -1.9222795 2.5702596 -197.95553 0 1969400 -197.95554 -197.95554 -0.23252621 -0.22352533 -0.19481524 -0.27923806 -197.95554 0 1969500 -197.95554 -197.95554 0.25491318 0.088804774 0.099488744 0.57644602 -197.95554 0 1969600 -197.95554 -197.95554 -0.038792176 -0.032763398 0.0039542458 -0.087567376 -197.95554 0 1969700 -197.95554 -197.95554 0.0071345561 0.00025111754 0.028105671 -0.0069531208 -197.95554 0 1969800 -197.95554 -197.95554 -0.0020140701 -0.0018979232 -0.0022985522 -0.001845735 -197.95554 0 1969900 -197.95554 -197.95554 0.00010964477 0.00034735306 0.00012131596 -0.00013973471 -197.95554 0 1970000 -197.95554 -197.95554 -9.2360445e-08 -2.9636931e-06 1.693316e-06 9.9329576e-07 -197.95554 0 1970100 -197.95554 -197.95554 4.3752666e-08 2.0745123e-07 2.1159938e-07 -2.8779262e-07 -197.95554 0 1970200 -197.95554 -197.95554 -4.927956e-10 -3.2812853e-09 -5.1102169e-11 1.8540007e-09 -197.95554 0 1970300 -197.95554 -197.95554 1.8889425e-10 8.4714622e-10 -7.1897332e-10 4.3850985e-10 -197.95554 0 1970313 -197.95554 -197.95554 3.173766e-10 2.7479923e-10 2.9808194e-10 3.7924864e-10 -197.95554 0 Loop time of 24.292 on 1 procs for 1344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.95140716 -197.955539546 -197.955539546 Force two-norm initial, final = 0.778348 2.42398e-12 Force max component initial, final = 0.752532 1.21857e-12 Final line search alpha, max atom move = 1 1.21857e-12 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.276 | 20.276 | 20.276 | 0.0 | 83.47 Neigh | 2.05 | 2.05 | 2.05 | 0.0 | 8.44 Comm | 0.45992 | 0.45992 | 0.45992 | 0.0 | 1.89 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.09 Modify | 0.0031402 | 0.0031402 | 0.0031402 | 0.0 | 0.01 Other | | 1.482 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 202.276 Neighbor list builds = 446 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970313 -198.0349 -198.0349 -44.418496 30.553334 30.745433 -194.55426 -198.0349 0 1970400 -198.03813 -198.03813 -1.8414094 -3.1749153 -3.9031283 1.5538153 -198.03813 0 1970500 -198.03828 -198.03828 -0.051877536 -0.36383098 -0.43536851 0.64356689 -198.03828 0 1970600 -198.03829 -198.03829 -0.16004883 -0.17992814 -0.032206557 -0.2680118 -198.03829 0 1970700 -198.03829 -198.03829 -0.038296248 -0.086468004 -0.071143449 0.04272271 -198.03829 0 1970800 -198.0383 -198.0383 -0.028780445 0.012731054 -0.10283844 0.0037660525 -198.0383 0 1970900 -198.0383 -198.0383 -0.10121733 -0.2139407 -0.058239653 -0.031471657 -198.0383 0 1971000 -198.0383 -198.0383 -0.018646608 -0.012852156 -0.03486384 -0.0082238266 -198.0383 0 1971100 -198.0383 -198.0383 -0.0028913577 -0.01417489 0.024442991 -0.018942174 -198.0383 0 1971200 -198.0383 -198.0383 -0.00023042213 -0.00014135744 -0.00037993619 -0.00016997278 -198.0383 0 1971300 -198.0383 -198.0383 -6.6194475e-08 -1.2057077e-06 -3.1941267e-07 1.326537e-06 -198.0383 0 1971400 -198.0383 -198.0383 1.0812387e-07 1.1625333e-07 1.1131304e-07 9.6805241e-08 -198.0383 0 1971500 -198.0383 -198.0383 3.6905007e-08 3.4901936e-08 4.412227e-08 3.1690816e-08 -198.0383 0 1971563 -198.0383 -198.0383 -1.1168477e-09 -1.12976e-08 -4.7567063e-10 8.4227271e-09 -198.0383 0 Loop time of 21.9412 on 1 procs for 1250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034902954 -198.038295138 -198.038295138 Force two-norm initial, final = 0.652159 4.57195e-11 Force max component initial, final = 0.624708 3.62571e-11 Final line search alpha, max atom move = 1 3.62571e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.91 | 18.91 | 18.91 | 0.0 | 86.19 Neigh | 1.4357 | 1.4357 | 1.4357 | 0.0 | 6.54 Comm | 0.34589 | 0.34589 | 0.34589 | 0.0 | 1.58 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.019041 | 0.019041 | 0.019041 | 0.0 | 0.09 Other | | 1.23 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 290 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971563 -198.11276 -198.11276 -42.191979 9.4444372 38.06688 -174.08725 -198.11276 0 1971600 -198.11536 -198.11536 -11.964586 -4.6394758 -18.9295 -12.324781 -198.11536 0 1971700 -198.11558 -198.11558 0.39714877 3.0019583 1.192766 -3.003278 -198.11558 0 1971800 -198.11561 -198.11561 1.4812169 1.5043522 2.2470226 0.69227584 -198.11561 0 1971900 -198.11561 -198.11561 0.16366397 0.11924593 -0.05699791 0.4287439 -198.11561 0 1972000 -198.11561 -198.11561 0.069031135 0.1371955 0.065507296 0.0043906046 -198.11561 0 1972100 -198.11561 -198.11561 -0.00362169 -0.0013261372 -0.0045711021 -0.0049678307 -198.11561 0 1972136 -198.11561 -198.11561 0.0050427958 0.0023496549 0.0069983978 0.0057803348 -198.11561 0 Loop time of 10.5594 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112759599 -198.115612182 -198.115612182 Force two-norm initial, final = 0.584445 3.01902e-05 Force max component initial, final = 0.558793 2.24551e-05 Final line search alpha, max atom move = 1 2.24551e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8266 | 8.8266 | 8.8266 | 0.0 | 83.59 Neigh | 0.97369 | 0.97369 | 0.97369 | 0.0 | 9.22 Comm | 0.32899 | 0.32899 | 0.32899 | 0.0 | 3.12 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.01 Other | | 0.4286 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23456 ave 23456 max 23456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23456 Ave neighs/atom = 202.207 Neighbor list builds = 220 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972136 -198.18046 -198.18046 -22.637426 8.8814869 63.658687 -140.45245 -198.18046 0 1972200 -198.18233 -198.18233 -1.2533259 6.2131125 1.2214051 -11.194495 -198.18233 0 1972300 -198.18252 -198.18252 -0.8070261 0.32626489 1.1037952 -3.8511384 -198.18252 0 1972400 -198.18255 -198.18255 -0.15136485 -0.29423469 -0.30312647 0.14326662 -198.18255 0 1972500 -198.18255 -198.18255 0.049354861 -0.41951082 -0.0051941869 0.57276959 -198.18255 0 1972600 -198.18255 -198.18255 -0.0041596092 -0.015756141 -0.00076930599 0.0040466196 -198.18255 0 1972700 -198.18255 -198.18255 -8.8183992e-06 0.00013745769 4.4061886e-05 -0.00020797477 -198.18255 0 1972800 -198.18255 -198.18255 2.8683833e-05 4.7685366e-05 3.3887028e-05 4.4791055e-06 -198.18255 0 1972900 -198.18255 -198.18255 -7.2335371e-07 -5.0308187e-07 -8.4943956e-07 -8.1753968e-07 -198.18255 0 1972928 -198.18255 -198.18255 -1.7104258e-07 -2.0179135e-07 -1.290774e-07 -1.8225899e-07 -198.18255 0 Loop time of 14.2062 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180462304 -198.182546085 -198.182546085 Force two-norm initial, final = 0.505249 9.70114e-10 Force max component initial, final = 0.450702 6.47362e-10 Final line search alpha, max atom move = 1 6.47362e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 85.14 Neigh | 1.1236 | 1.1236 | 1.1236 | 0.0 | 7.91 Comm | 0.35256 | 0.35256 | 0.35256 | 0.0 | 2.48 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.16 Other | | 0.613 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23423 ave 23423 max 23423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23423 Ave neighs/atom = 201.922 Neighbor list builds = 234 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972928 -198.23404 -198.23404 -16.566814 -12.780962 71.832241 -108.75172 -198.23404 0 1973000 -198.23526 -198.23526 0.25534071 1.292015 3.2754421 -3.801435 -198.23526 0 1973100 -198.23531 -198.23531 0.23375658 0.11485557 0.39973239 0.18668176 -198.23531 0 1973200 -198.23531 -198.23531 -0.65109902 -0.96652638 -0.21255846 -0.77421223 -198.23531 0 1973300 -198.23531 -198.23531 -0.11660369 -0.12695894 -0.010611405 -0.21224073 -198.23531 0 1973400 -198.23531 -198.23531 -1.1060163e-05 -0.00028864364 0.00013266573 0.00012279742 -198.23531 0 1973500 -198.23531 -198.23531 -4.9088206e-06 -6.195485e-06 -1.0697914e-05 2.1669376e-06 -198.23531 0 1973600 -198.23531 -198.23531 -1.2638363e-06 -6.8208946e-07 -6.6414361e-07 -2.4452758e-06 -198.23531 0 1973616 -198.23531 -198.23531 1.114872e-06 1.2752314e-06 1.0576013e-06 1.0117835e-06 -198.23531 0 Loop time of 12.0926 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.234035647 -198.235308124 -198.235308124 Force two-norm initial, final = 0.427235 6.27426e-09 Force max component initial, final = 0.348909 4.09106e-09 Final line search alpha, max atom move = 1 4.09106e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 86.62 Neigh | 0.65733 | 0.65733 | 0.65733 | 0.0 | 5.44 Comm | 0.38265 | 0.38265 | 0.38265 | 0.0 | 3.16 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.5767 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23287 ave 23287 max 23287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23287 Ave neighs/atom = 200.75 Neighbor list builds = 150 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973616 -198.27105 -198.27105 -9.5762064 -34.678029 78.700886 -72.751476 -198.27105 0 1973700 -198.27166 -198.27166 -0.16268516 -0.51150831 -1.7529535 1.7764063 -198.27166 0 1973800 -198.27168 -198.27168 -0.081439855 -0.18997644 -0.18272348 0.12838036 -198.27168 0 1973900 -198.27168 -198.27168 0.048377955 0.020160645 0.077923708 0.047049513 -198.27168 0 1974000 -198.27168 -198.27168 0.00042435955 -0.024018766 0.029609126 -0.0043172813 -198.27168 0 1974100 -198.27168 -198.27168 1.5512797e-05 -0.00018869868 -0.000328392 0.00056362906 -198.27168 0 1974189 -198.27168 -198.27168 6.853858e-06 -0.00022117979 0.00025238291 -1.0641537e-05 -198.27168 0 Loop time of 10.0015 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.271053771 -198.271677763 -198.271677763 Force two-norm initial, final = 0.365276 1.10701e-06 Force max component initial, final = 0.252469 8.0932e-07 Final line search alpha, max atom move = 1 8.0932e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8017 | 8.8017 | 8.8017 | 0.0 | 88.00 Neigh | 0.53851 | 0.53851 | 0.53851 | 0.0 | 5.38 Comm | 0.17851 | 0.17851 | 0.17851 | 0.0 | 1.78 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.01 Other | | 0.4813 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23079 ave 23079 max 23079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23079 Ave neighs/atom = 198.957 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974189 -198.29094 -198.29094 -2.3460499 -54.052046 83.089239 -36.075343 -198.29094 0 1974200 -198.29113 -198.29113 9.9845886 22.557249 17.890884 -10.494368 -198.29113 0 1974300 -198.29118 -198.29118 1.8436165 0.91262584 1.4888151 3.1294086 -198.29118 0 1974400 -198.29118 -198.29118 0.039578004 0.20181326 -0.12217204 0.039092784 -198.29118 0 1974500 -198.29118 -198.29118 0.08965513 -0.034351271 0.31949671 -0.016180052 -198.29118 0 1974600 -198.29118 -198.29118 -0.00019457079 -0.0049049931 0.0027779222 0.0015433586 -198.29118 0 1974681 -198.29118 -198.29118 -0.001751534 -0.00031342179 -0.0028771976 -0.0020639827 -198.29118 0 Loop time of 8.40003 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 = -198.290940735 -198.291182123 -198.291182123 Force two-norm initial, final = 0.33962 1.14461e-05 Force max component initial, final = 0.266531 9.22589e-06 Final line search alpha, max atom move = 1 9.22589e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.421 | 7.421 | 7.421 | 0.0 | 88.35 Neigh | 0.35129 | 0.35129 | 0.35129 | 0.0 | 4.18 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 1.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.4795 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23083 ave 23083 max 23083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23083 Ave neighs/atom = 198.991 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 : 1974681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974681 -198.29498 -198.29498 4.4281913 -69.482071 85.025751 -2.2591065 -198.29498 0 1974700 -198.29507 -198.29507 0.52590604 -0.96118118 0.98556304 1.5533363 -198.29507 0 1974800 -198.29508 -198.29508 0.0029611695 0.013264714 0.010485118 -0.014866324 -198.29508 0 1974900 -198.29508 -198.29508 0.0020766595 -0.00029421742 -0.0044771632 0.011001359 -198.29508 0 1975000 -198.29508 -198.29508 0.0008756353 0.0010481914 3.2376509e-05 0.001546338 -198.29508 0 1975100 -198.29508 -198.29508 -0.00010624445 -9.5115211e-05 -0.00011726877 -0.00010634938 -198.29508 0 1975110 -198.29508 -198.29508 7.8204905e-06 -8.1855984e-05 4.9535126e-06 0.00010036394 -198.29508 0 Loop time of 7.02724 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.294979752 -198.295075054 -198.295075054 Force two-norm initial, final = 0.35237 1.67224e-06 Force max component initial, final = 0.272739 4.29985e-07 Final line search alpha, max atom move = 0.5 2.14992e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4654 | 6.4654 | 6.4654 | 0.0 | 92.00 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 0.36 Comm | 0.10295 | 0.10295 | 0.10295 | 0.0 | 1.46 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.01 Other | | 0.4326 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 1975110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975110 -198.28651 -198.28651 -2.403294 -94.811277 74.796199 12.805196 -198.28651 0 1975200 -198.28664 -198.28664 0.030426856 -0.048121839 -0.3905532 0.5299556 -198.28664 0 1975300 -198.28664 -198.28664 0.017883013 0.10708752 -0.012913447 -0.040525031 -198.28664 0 1975400 -198.28664 -198.28664 -0.060801828 -0.15395182 -0.096263635 0.067809969 -198.28664 0 1975500 -198.28664 -198.28664 0.0013125974 -0.00024439866 0.0028310678 0.0013511232 -198.28664 0 1975600 -198.28664 -198.28664 -4.2151421e-05 2.0889491e-05 -0.00017477235 2.7428596e-05 -198.28664 0 1975700 -198.28664 -198.28664 4.5856791e-06 4.7083198e-06 4.8766298e-06 4.1720879e-06 -198.28664 0 1975800 -198.28664 -198.28664 1.4068633e-08 1.8029245e-09 2.0984817e-08 1.9418158e-08 -198.28664 0 1975900 -198.28664 -198.28664 -1.4648001e-08 -1.5074073e-09 -2.7554755e-08 -1.4881841e-08 -198.28664 0 1976000 -198.28664 -198.28664 -1.252655e-09 -4.3915343e-09 -9.9769392e-11 7.3333861e-10 -198.28664 0 1976011 -198.28664 -198.28664 -1.4166945e-09 -3.219915e-09 -1.1731049e-08 1.070088e-08 -198.28664 0 Loop time of 14.879 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.286510914 -198.286643553 -198.286643553 Force two-norm initial, final = 0.389763 5.2082e-11 Force max component initial, final = 0.304136 3.76168e-11 Final line search alpha, max atom move = 1 3.76168e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.551 | 13.551 | 13.551 | 0.0 | 91.07 Neigh | 0.0888 | 0.0888 | 0.0888 | 0.0 | 0.60 Comm | 0.34309 | 0.34309 | 0.34309 | 0.0 | 2.31 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.15 Other | | 0.8739 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 1976011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976011 -198.28929 -198.28929 -1.1674493 0.15305793 2.0718832 -5.7272891 -198.28929 0 1976100 -198.28929 -198.28929 -0.24761839 -0.18393418 -0.25052558 -0.30839541 -198.28929 0 1976200 -198.28929 -198.28929 0.0015242277 -0.0039499649 -0.011795851 0.020318499 -198.28929 0 1976300 -198.28929 -198.28929 0.018912942 0.020482239 0.016001356 0.020255232 -198.28929 0 1976346 -198.28929 -198.28929 0.0017759404 0.012281381 0.004587176 -0.011540736 -198.28929 0 Loop time of 5.50677 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.289287715 -198.289291037 -198.289291037 Force two-norm initial, final = 0.0199335 6.2058e-05 Force max component initial, final = 0.0183717 3.93954e-05 Final line search alpha, max atom move = 1 3.93954e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1038 | 5.1038 | 5.1038 | 0.0 | 92.68 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 0.43 Comm | 0.057381 | 0.057381 | 0.057381 | 0.0 | 1.04 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.037427 | 0.037427 | 0.037427 | 0.0 | 0.68 Other | | 0.2844 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1976346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976346 -198.27202 -198.27202 1.4165976 -99.014945 71.510057 31.754681 -198.27202 0 1976400 -198.27224 -198.27224 -0.0076674331 -0.91773038 -0.12876261 1.0234907 -198.27224 0 1976500 -198.27225 -198.27225 -1.2448296 -1.7391655 -0.10879399 -1.8865294 -198.27225 0 1976600 -198.27225 -198.27225 0.086037844 0.15112494 -0.0086706506 0.11565924 -198.27225 0 1976700 -198.27225 -198.27225 -0.014009624 -0.016175435 -0.011310252 -0.014543186 -198.27225 0 1976800 -198.27225 -198.27225 -0.0016464313 -0.0015938926 -0.0018499524 -0.001495449 -198.27225 0 1976875 -198.27225 -198.27225 -1.5904979e-05 4.661517e-06 -1.1789904e-05 -4.058655e-05 -198.27225 0 Loop time of 8.80185 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272020323 -198.272250028 -198.272250028 Force two-norm initial, final = 0.405617 2.0389e-07 Force max component initial, final = 0.317613 1.30178e-07 Final line search alpha, max atom move = 1 1.30178e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0231 | 8.0231 | 8.0231 | 0.0 | 91.15 Neigh | 0.19853 | 0.19853 | 0.19853 | 0.0 | 2.26 Comm | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.90 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.4118 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1976875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976875 -198.24931 -198.24931 10.172793 -84.073405 64.775961 49.815824 -198.24931 0 1976900 -198.2496 -198.2496 1.8939071 8.6425455 1.5494058 -4.5102299 -198.2496 0 1977000 -198.24962 -198.24962 -1.3923175 -1.4883186 -1.4087829 -1.279851 -198.24962 0 1977100 -198.24963 -198.24963 0.20506522 0.20541078 -0.053516895 0.46330177 -198.24963 0 1977200 -198.24963 -198.24963 -0.074093159 -0.090153591 -0.057187957 -0.074937929 -198.24963 0 1977282 -198.24963 -198.24963 2.3461517e-05 0.00013616444 4.125313e-05 -0.00010703302 -198.24963 0 Loop time of 7.17339 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249311075 -198.249625593 -198.249625593 Force two-norm initial, final = 0.377627 3.22595e-06 Force max component initial, final = 0.269687 6.55327e-07 Final line search alpha, max atom move = 1 6.55327e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0964 | 6.0964 | 6.0964 | 0.0 | 84.99 Neigh | 0.47313 | 0.47313 | 0.47313 | 0.0 | 6.60 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.79 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.01 Other | | 0.4748 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1977282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977282 -198.2247 -198.2247 11.365723 -75.10949 55.592034 53.614627 -198.2247 0 1977300 -198.22498 -198.22498 -4.1529203 -11.210647 4.631934 -5.8800482 -198.22498 0 1977400 -198.22502 -198.22502 -1.6509661 -0.60661324 -3.7102728 -0.63601222 -198.22502 0 1977500 -198.22502 -198.22502 -1.4267084 -1.2811625 -1.2351817 -1.7637811 -198.22502 0 1977600 -198.22503 -198.22503 0.0080782048 0.060083318 -0.097457165 0.061608461 -198.22503 0 1977700 -198.22503 -198.22503 -0.02714832 -0.025702315 -0.0025783765 -0.053164268 -198.22503 0 1977703 -198.22503 -198.22503 0.0011737201 0.0028305556 -5.6113291e-05 0.00074671792 -198.22503 0 Loop time of 7.3274 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224701024 -198.22502578 -198.22502578 Force two-norm initial, final = 0.347485 1.5458e-05 Force max component initial, final = 0.240948 9.0838e-06 Final line search alpha, max atom move = 1 9.0838e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3063 | 6.3063 | 6.3063 | 0.0 | 86.06 Neigh | 0.41876 | 0.41876 | 0.41876 | 0.0 | 5.71 Comm | 0.1974 | 0.1974 | 0.1974 | 0.0 | 2.69 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.01 Other | | 0.4039 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 1977703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977703 -198.20159 -198.20159 29.087539 -24.954648 48.031889 64.185376 -198.20159 0 1977800 -198.20191 -198.20191 -2.0155964 -4.0523053 -0.63220556 -1.3622785 -198.20191 0 1977900 -198.20192 -198.20192 -0.093342247 -0.16528917 -0.15167604 0.036938469 -198.20192 0 1978000 -198.20192 -198.20192 0.0032496993 0.030844079 0.00061006203 -0.021705043 -198.20192 0 1978100 -198.20192 -198.20192 -0.0041436201 -0.027703186 0.02884267 -0.013570345 -198.20192 0 1978200 -198.20192 -198.20192 0.00016084849 2.6343357e-05 0.00060364707 -0.00014744494 -198.20192 0 1978300 -198.20192 -198.20192 9.2503514e-08 -1.2238847e-08 -3.2650776e-07 6.1625715e-07 -198.20192 0 1978400 -198.20192 -198.20192 -1.231233e-09 -1.3981178e-08 -2.3762971e-08 3.405045e-08 -198.20192 0 1978500 -198.20192 -198.20192 2.145309e-09 1.6787323e-09 1.5630002e-09 3.1941943e-09 -198.20192 0 1978600 -198.20192 -198.20192 1.1029078e-10 -8.5435285e-10 2.8923208e-10 8.959931e-10 -198.20192 0 1978607 -198.20192 -198.20192 -1.7889173e-10 7.83848e-10 -6.8875594e-12 -1.3136356e-09 -198.20192 0 Loop time of 15.1999 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201585105 -198.20192369 -198.20192369 Force two-norm initial, final = 0.271844 4.99399e-12 Force max component initial, final = 0.205918 4.2144e-12 Final line search alpha, max atom move = 1 4.2144e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.719 | 13.719 | 13.719 | 0.0 | 90.26 Neigh | 0.38001 | 0.38001 | 0.38001 | 0.0 | 2.50 Comm | 0.22886 | 0.22886 | 0.22886 | 0.0 | 1.51 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.8695 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 81 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 : 1978607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978607 -198.18456 -198.18456 7.7674975 -50.675942 34.205447 39.772988 -198.18456 0 1978700 -198.18472 -198.18472 0.36550028 1.2065765 -1.5422891 1.4322135 -198.18472 0 1978800 -198.18472 -198.18472 0.027048147 2.1044476 -0.85281281 -1.1704904 -198.18472 0 1978900 -198.18472 -198.18472 -0.029667529 -0.037641668 0.0021980028 -0.053558923 -198.18472 0 1979000 -198.18472 -198.18472 -0.026708444 0.010910591 -0.126124 0.035088074 -198.18472 0 1979100 -198.18472 -198.18472 -0.034578851 0.019232374 -0.085368594 -0.037600333 -198.18472 0 1979200 -198.18472 -198.18472 0.015898475 -0.04840455 0.058306807 0.03779317 -198.18472 0 1979300 -198.18472 -198.18472 -0.017268013 -0.010115437 -0.015213805 -0.026474797 -198.18472 0 1979400 -198.18472 -198.18472 1.6785295e-06 -9.3000025e-06 -2.9063757e-05 4.3399349e-05 -198.18472 0 1979403 -198.18472 -198.18472 -7.6765451e-07 -1.5662406e-06 7.0587593e-08 -8.0731047e-07 -198.18472 0 Loop time of 13.4451 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184557617 -198.184724084 -198.184724084 Force two-norm initial, final = 0.235509 9.04308e-08 Force max component initial, final = 0.162606 1.82219e-08 Final line search alpha, max atom move = 1 1.82219e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.039 | 12.039 | 12.039 | 0.0 | 89.54 Neigh | 0.40051 | 0.40051 | 0.40051 | 0.0 | 2.98 Comm | 0.2571 | 0.2571 | 0.2571 | 0.0 | 1.91 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.01 Other | | 0.747 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979403 -198.17448 -198.17448 4.3256227 -27.985608 15.450783 25.511693 -198.17448 0 1979500 -198.17457 -198.17457 0.043695426 -0.12103253 -0.50598875 0.75810755 -198.17457 0 1979600 -198.17458 -198.17458 0.66104349 -1.0064848 -0.15299234 3.1426076 -198.17458 0 1979700 -198.17458 -198.17458 -0.080348639 -0.009561731 -0.049656664 -0.18182752 -198.17458 0 1979800 -198.17458 -198.17458 -0.0058145876 -0.016106858 0.036242705 -0.03757961 -198.17458 0 1979900 -198.17458 -198.17458 -0.00049242964 -0.00087303621 -0.00095553609 0.00035128338 -198.17458 0 1980000 -198.17458 -198.17458 -4.6940529e-05 1.8565712e-06 -7.1863936e-05 -7.0814222e-05 -198.17458 0 1980040 -198.17458 -198.17458 -2.5925777e-05 -4.3129347e-05 9.7786523e-06 -4.4426635e-05 -198.17458 0 Loop time of 10.7675 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174478194 -198.174579023 -198.174579023 Force two-norm initial, final = 0.132524 4.24669e-07 Force max component initial, final = 0.0898029 1.42553e-07 Final line search alpha, max atom move = 1 1.42553e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6417 | 9.6417 | 9.6417 | 0.0 | 89.54 Neigh | 0.42371 | 0.42371 | 0.42371 | 0.0 | 3.94 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 1.25 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.5663 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 1980040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980040 -198.17157 -198.17157 -10.91331 -30.620184 0.82726609 -2.9470133 -198.17157 0 1980100 -198.17158 -198.17158 0.0083566304 -0.051361705 0.039754281 0.036677315 -198.17158 0 1980200 -198.17158 -198.17158 -0.031661638 -0.017960447 -0.0094818009 -0.067542668 -198.17158 0 1980300 -198.17158 -198.17158 -0.029283282 -0.033683052 -0.037080409 -0.017086385 -198.17158 0 1980400 -198.17158 -198.17158 -0.001042281 -0.0010114693 -0.0010416191 -0.0010737545 -198.17158 0 1980500 -198.17158 -198.17158 -7.1227769e-07 -8.1639522e-07 -6.7287856e-07 -6.475593e-07 -198.17158 0 1980600 -198.17158 -198.17158 -9.9861296e-10 4.4277991e-08 -3.5305628e-08 -1.1968202e-08 -198.17158 0 1980700 -198.17158 -198.17158 -1.3677605e-10 6.4465946e-10 4.332433e-10 -1.4882309e-09 -198.17158 0 1980761 -198.17158 -198.17158 -1.0847709e-09 1.0433362e-09 -8.0622489e-10 -3.491424e-09 -198.17158 0 Loop time of 11.7662 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171566736 -198.171575767 -198.171575767 Force two-norm initial, final = 0.0988514 1.20138e-11 Force max component initial, final = 0.0982596 1.12031e-11 Final line search alpha, max atom move = 1 1.12031e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.76 | 10.76 | 10.76 | 0.0 | 91.45 Neigh | 0.039827 | 0.039827 | 0.039827 | 0.0 | 0.34 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 1.10 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 0.8356 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 1980761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980761 -198.17616 -198.17616 -2.2025547 8.6838211 -8.1055201 -7.185965 -198.17616 0 1980800 -198.17617 -198.17617 0.59928528 1.1177478 0.54918437 0.13092363 -198.17617 0 1980900 -198.17617 -198.17617 -0.11825632 -0.094242197 -0.13234568 -0.12818108 -198.17617 0 1981000 -198.17617 -198.17617 0.030068265 0.18009948 0.056047144 -0.14594183 -198.17617 0 1981100 -198.17617 -198.17617 -0.10360048 -0.1428248 -0.098853733 -0.069122916 -198.17617 0 1981200 -198.17617 -198.17617 0.00033988598 0.0024154101 -0.0049349561 0.003539204 -198.17617 0 1981300 -198.17617 -198.17617 -1.092667e-05 0.0012170676 0.00048279141 -0.0017326391 -198.17617 0 1981400 -198.17617 -198.17617 -5.3582348e-06 2.9195103e-06 -3.0781716e-05 1.1787501e-05 -198.17617 0 1981470 -198.17617 -198.17617 7.7403774e-08 -6.3517748e-06 8.3681136e-06 -1.7841274e-06 -198.17617 0 Loop time of 11.5841 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17616148 -198.176171182 -198.176171182 Force two-norm initial, final = 0.0450783 6.36676e-08 Force max component initial, final = 0.0278644 2.68518e-08 Final line search alpha, max atom move = 1 2.68518e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 92.92 Neigh | 0.0048869 | 0.0048869 | 0.0048869 | 0.0 | 0.04 Comm | 0.22237 | 0.22237 | 0.22237 | 0.0 | 1.92 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.5908 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 1981470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981470 -198.18732 -198.18732 4.1871097 33.740147 -19.368128 -1.8106895 -198.18732 0 1981500 -198.18737 -198.18737 -1.2023667 -0.39145132 -2.9907862 -0.22486249 -198.18737 0 1981600 -198.18737 -198.18737 -0.16132599 0.22471197 1.1950688 -1.9037588 -198.18737 0 1981700 -198.18737 -198.18737 -0.27595194 -0.16377836 -0.48351304 -0.18056442 -198.18737 0 1981800 -198.18737 -198.18737 0.0063210163 0.01053281 0.0072141859 0.0012160527 -198.18737 0 1981900 -198.18737 -198.18737 -0.010984226 -0.016170397 -0.013150894 -0.0036313867 -198.18737 0 1982000 -198.18737 -198.18737 -4.3280936e-07 -1.6027443e-06 -4.8745559e-06 5.1788721e-06 -198.18737 0 1982100 -198.18737 -198.18737 1.5690871e-08 -2.2031475e-07 -3.3522438e-07 6.0261174e-07 -198.18737 0 1982200 -198.18737 -198.18737 7.2950706e-09 -5.1719221e-09 1.0541485e-08 1.6515649e-08 -198.18737 0 1982235 -198.18737 -198.18737 -3.0494849e-10 -1.5567743e-09 3.8162022e-10 2.6030856e-10 -198.18737 0 Loop time of 12.5991 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187322581 -198.187370908 -198.187370908 Force two-norm initial, final = 0.125943 1.76204e-11 Force max component initial, final = 0.108263 4.99474e-12 Final line search alpha, max atom move = 1 4.99474e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.595 | 11.595 | 11.595 | 0.0 | 92.03 Neigh | 0.070714 | 0.070714 | 0.070714 | 0.0 | 0.56 Comm | 0.20987 | 0.20987 | 0.20987 | 0.0 | 1.67 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.17 Other | | 0.7014 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 1982235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982235 -198.20535 -198.20535 -8.2046632 49.196006 -35.877661 -37.932334 -198.20535 0 1982300 -198.20551 -198.20551 -0.1715948 -0.39446214 -0.43593971 0.31561746 -198.20551 0 1982400 -198.20552 -198.20552 -0.38031128 -0.10477099 -0.44571941 -0.59044345 -198.20552 0 1982500 -198.20552 -198.20552 0.017437739 0.0005366752 0.022801415 0.028975127 -198.20552 0 1982564 -198.20552 -198.20552 -0.0020586651 -0.0052294452 -0.00067728195 -0.00026926821 -198.20552 0 Loop time of 5.71467 on 1 procs for 329 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 = -198.205348428 -198.205515214 -198.205515214 Force two-norm initial, final = 0.231687 1.70617e-05 Force max component initial, final = 0.15786 1.6776e-05 Final line search alpha, max atom move = 1 1.6776e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9266 | 4.9266 | 4.9266 | 0.0 | 86.21 Neigh | 0.29134 | 0.29134 | 0.29134 | 0.0 | 5.10 Comm | 0.19571 | 0.19571 | 0.19571 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.01 Other | | 0.3002 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 62 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 : 1982564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982564 -198.22882 -198.22882 -7.9463543 51.285123 -46.207021 -28.917165 -198.22882 0 1982600 -198.22902 -198.22902 1.1364072 1.8726179 1.3576021 0.17900156 -198.22902 0 1982700 -198.22904 -198.22904 0.24721505 0.48648268 0.19639848 0.058763972 -198.22904 0 1982800 -198.22904 -198.22904 0.23709237 0.17066949 -0.18100601 0.72161363 -198.22904 0 1982900 -198.22904 -198.22904 0.12561378 0.11385076 -0.028343116 0.29133369 -198.22904 0 1983000 -198.22904 -198.22904 0.024950912 0.10187399 -0.052259181 0.025237927 -198.22904 0 1983100 -198.22904 -198.22904 0.081200634 0.058671895 -0.018852564 0.20378257 -198.22904 0 1983200 -198.22904 -198.22904 0.023866553 0.020817465 0.027026485 0.02375571 -198.22904 0 1983300 -198.22904 -198.22904 -0.00019351361 -0.0028692824 0.002420997 -0.00013225546 -198.22904 0 1983400 -198.22904 -198.22904 3.2284993e-07 5.7831624e-05 -6.9389187e-05 1.2526113e-05 -198.22904 0 1983500 -198.22904 -198.22904 -9.5014242e-07 -1.9006831e-06 -1.308403e-06 3.5865879e-07 -198.22904 0 1983543 -198.22904 -198.22904 2.7475235e-06 1.6413295e-05 -1.2174606e-05 4.0038818e-06 -198.22904 0 Loop time of 16.3563 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228822357 -198.229038481 -198.229038481 Force two-norm initial, final = 0.242303 6.69839e-08 Force max component initial, final = 0.164555 5.26502e-08 Final line search alpha, max atom move = 1 5.26502e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 91.06 Neigh | 0.30474 | 0.30474 | 0.30474 | 0.0 | 1.86 Comm | 0.28562 | 0.28562 | 0.28562 | 0.0 | 1.75 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.018489 | 0.018489 | 0.018489 | 0.0 | 0.11 Other | | 0.8531 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 1983543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983543 -198.25415 -198.25415 -11.795821 73.487158 -56.117044 -52.757576 -198.25415 0 1983600 -198.25445 -198.25445 0.57316418 -0.12335388 0.2684337 1.5744127 -198.25445 0 1983700 -198.25447 -198.25447 0.30628059 1.009453 0.50850323 -0.59911445 -198.25447 0 1983800 -198.25447 -198.25447 -0.082424881 -0.071348282 -0.20796064 0.032034281 -198.25447 0 1983900 -198.25447 -198.25447 0.0016766021 0.012488508 -0.006827105 -0.00063159663 -198.25447 0 1984000 -198.25447 -198.25447 0.020694912 0.031407974 0.03141992 -0.00074315718 -198.25447 0 1984100 -198.25447 -198.25447 0.00039024816 0.00018291361 0.00024704331 0.00074078755 -198.25447 0 1984153 -198.25447 -198.25447 -0.00020457497 -0.0001742618 -0.00016333172 -0.0002761314 -198.25447 0 Loop time of 10.5837 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 = -198.254147976 -198.254468402 -198.254468402 Force two-norm initial, final = 0.343357 1.17225e-06 Force max component initial, final = 0.235782 8.86037e-07 Final line search alpha, max atom move = 1 8.86037e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3527 | 9.3527 | 9.3527 | 0.0 | 88.37 Neigh | 0.43051 | 0.43051 | 0.43051 | 0.0 | 4.07 Comm | 0.17698 | 0.17698 | 0.17698 | 0.0 | 1.67 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.042241 | 0.042241 | 0.042241 | 0.0 | 0.40 Other | | 0.5811 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23116 ave 23116 max 23116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23116 Ave neighs/atom = 199.276 Neighbor list builds = 108 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 : 1984153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984153 -198.27742 -198.27742 -10.551483 82.012329 -65.046261 -48.620518 -198.27742 0 1984200 -198.27771 -198.27771 -0.47725852 -0.64371316 -0.41589036 -0.37217205 -198.27771 0 1984300 -198.27772 -198.27772 -0.385324 -1.5044197 1.034791 -0.6863433 -198.27772 0 1984400 -198.27772 -198.27772 -0.011520832 -0.038799754 -0.028659563 0.032896823 -198.27772 0 1984500 -198.27772 -198.27772 0.019734936 0.017391255 0.009628552 0.032185001 -198.27772 0 1984507 -198.27772 -198.27772 4.293968e-06 -0.00027537606 0.00031186262 -2.360465e-05 -198.27772 0 Loop time of 6.01688 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277418287 -198.277724227 -198.277724227 Force two-norm initial, final = 0.37173 4.06694e-06 Force max component initial, final = 0.263116 1.00075e-06 Final line search alpha, max atom move = 1 1.00075e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3001 | 5.3001 | 5.3001 | 0.0 | 88.09 Neigh | 0.20401 | 0.20401 | 0.20401 | 0.0 | 3.39 Comm | 0.13868 | 0.13868 | 0.13868 | 0.0 | 2.30 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.01 Other | | 0.3731 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 1984507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984507 -198.2949 -198.2949 -7.7714642 85.173805 -71.922129 -36.566069 -198.2949 0 1984600 -198.29512 -198.29512 -0.51595808 -0.39013153 -0.63702566 -0.52071705 -198.29512 0 1984700 -198.29512 -198.29512 0.086984213 0.25689923 -0.17880372 0.18285713 -198.29512 0 1984800 -198.29512 -198.29512 -0.04427497 -0.0471358 -0.039849536 -0.045839573 -198.29512 0 1984900 -198.29512 -198.29512 8.1999381e-05 -0.00040041023 -0.0007947478 0.0014411562 -198.29512 0 1985000 -198.29512 -198.29512 5.9860239e-06 5.829077e-06 9.2925486e-06 2.8364461e-06 -198.29512 0 1985100 -198.29512 -198.29512 -3.1071282e-08 -6.1471743e-08 -1.1360327e-07 8.186117e-08 -198.29512 0 1985134 -198.29512 -198.29512 3.4745748e-10 -1.307027e-09 2.7299369e-09 -3.8053746e-10 -198.29512 0 Loop time of 10.4813 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29489965 -198.295123617 -198.295123617 Force two-norm initial, final = 0.377204 1.46484e-11 Force max component initial, final = 0.273241 8.76017e-12 Final line search alpha, max atom move = 1 8.76017e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5673 | 9.5673 | 9.5673 | 0.0 | 91.28 Neigh | 0.19333 | 0.19333 | 0.19333 | 0.0 | 1.84 Comm | 0.21729 | 0.21729 | 0.21729 | 0.0 | 2.07 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.5016 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23109 ave 23109 max 23109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23109 Ave neighs/atom = 199.216 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 : 1985134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985134 -198.30268 -198.30268 -3.3806254 82.269624 -76.274305 -16.137195 -198.30268 0 1985200 -198.3028 -198.3028 -0.12890227 0.21222891 -0.38857546 -0.21036026 -198.3028 0 1985300 -198.3028 -198.3028 -0.2899674 -0.15672108 -0.63278289 -0.080398222 -198.3028 0 1985400 -198.3028 -198.3028 -0.016104856 -0.22901384 0.050830087 0.12986918 -198.3028 0 1985500 -198.3028 -198.3028 -0.00022280312 -0.00076992372 -5.9890599e-05 0.00016140496 -198.3028 0 1985528 -198.3028 -198.3028 -0.00046356695 -0.0011470501 0.0052708841 -0.0055145348 -198.3028 0 Loop time of 6.55395 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302678803 -198.302803037 -198.302803037 Force two-norm initial, final = 0.363788 2.84626e-05 Force max component initial, final = 0.263912 1.76905e-05 Final line search alpha, max atom move = 1 1.76905e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9654 | 5.9654 | 5.9654 | 0.0 | 91.02 Neigh | 0.097724 | 0.097724 | 0.097724 | 0.0 | 1.49 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 1.56 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.017196 | 0.017196 | 0.017196 | 0.0 | 0.26 Other | | 0.371 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23085 ave 23085 max 23085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23085 Ave neighs/atom = 199.009 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 : 1985528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985528 -198.29712 -198.29712 2.5088054 73.043169 -77.728674 12.211922 -198.29712 0 1985600 -198.29723 -198.29723 0.22196385 0.16711614 0.075899607 0.4228758 -198.29723 0 1985700 -198.29723 -198.29723 0.17404577 0.13300447 0.11989772 0.26923513 -198.29723 0 1985800 -198.29723 -198.29723 0.1590508 0.2114692 0.16626094 0.099422251 -198.29723 0 1985900 -198.29723 -198.29723 -0.00013409344 0.0099077898 -0.0091848651 -0.001125205 -198.29723 0 1986000 -198.29723 -198.29723 0.023554695 0.029801504 0.017783153 0.02307943 -198.29723 0 1986100 -198.29723 -198.29723 -0.0020171538 -0.010036803 0.011461351 -0.0074760089 -198.29723 0 1986200 -198.29723 -198.29723 -0.0072569622 -0.011627394 -0.0030104891 -0.0071330032 -198.29723 0 1986300 -198.29723 -198.29723 -0.003014945 -0.0010517437 -0.00056136747 -0.0074317238 -198.29723 0 1986400 -198.29723 -198.29723 -5.4299691e-05 -4.2425183e-05 -7.3191395e-05 -4.7282495e-05 -198.29723 0 1986500 -198.29723 -198.29723 -3.542645e-07 -8.8451865e-07 2.3148711e-07 -4.0976197e-07 -198.29723 0 1986578 -198.29723 -198.29723 -6.7759644e-08 -7.7298076e-08 -6.569315e-08 -6.0287706e-08 -198.29723 0 Loop time of 17.28 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297123099 -198.297229801 -198.297229801 Force two-norm initial, final = 0.344551 3.82443e-10 Force max component initial, final = 0.24934 2.47879e-10 Final line search alpha, max atom move = 1 2.47879e-10 Iterations, force evaluations = 1050 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.945 | 15.945 | 15.945 | 0.0 | 92.28 Neigh | 0.064324 | 0.064324 | 0.064324 | 0.0 | 0.37 Comm | 0.22854 | 0.22854 | 0.22854 | 0.0 | 1.32 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.022842 | 0.022842 | 0.022842 | 0.0 | 0.13 Other | | 1.019 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23105 ave 23105 max 23105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23105 Ave neighs/atom = 199.181 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 : 1986578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986578 -198.27553 -198.27553 9.5505795 57.928294 -76.16081 46.884255 -198.27553 0 1986600 -198.27579 -198.27579 -0.29479487 -1.0115199 -1.3538579 1.4809932 -198.27579 0 1986700 -198.27582 -198.27582 -1.3527118 -1.6133403 -2.383522 -0.061273046 -198.27582 0 1986800 -198.27582 -198.27582 0.019098696 0.12021603 0.050259429 -0.11317937 -198.27582 0 1986900 -198.27582 -198.27582 -0.07504358 -0.28496134 -0.13956016 0.19939076 -198.27582 0 1987000 -198.27582 -198.27582 0.0113154 -0.057070894 0.040453184 0.05056391 -198.27582 0 1987100 -198.27582 -198.27582 0.00042471981 0.0092942571 -0.0058221583 -0.0021979393 -198.27582 0 1987200 -198.27582 -198.27582 0.0037852145 0.0093247938 0.00043875169 0.0015920979 -198.27582 0 1987300 -198.27582 -198.27582 0.00084745894 0.0012281609 0.0019551274 -0.0006409115 -198.27582 0 1987400 -198.27582 -198.27582 -0.00033778114 -0.0002722522 -0.0002326594 -0.00050843181 -198.27582 0 1987500 -198.27582 -198.27582 -1.7302793e-07 -1.1198895e-06 -7.5589688e-07 1.3567026e-06 -198.27582 0 1987600 -198.27582 -198.27582 -2.2036785e-10 -4.0738276e-09 -9.3806881e-10 4.3507929e-09 -198.27582 0 1987700 -198.27582 -198.27582 -5.2558795e-10 7.4144628e-10 -5.783625e-10 -1.7398476e-09 -198.27582 0 1987718 -198.27582 -198.27582 -2.173475e-11 7.6567062e-10 -1.130365e-11 -8.1957122e-10 -198.27582 0 Loop time of 18.9817 on 1 procs for 1140 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275532918 -198.275822935 -198.275822935 Force two-norm initial, final = 0.343408 3.75625e-12 Force max component initial, final = 0.244314 2.62885e-12 Final line search alpha, max atom move = 1 2.62885e-12 Iterations, force evaluations = 1140 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.202 | 17.202 | 17.202 | 0.0 | 90.62 Neigh | 0.29893 | 0.29893 | 0.29893 | 0.0 | 1.57 Comm | 0.33782 | 0.33782 | 0.33782 | 0.0 | 1.78 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0026824 | 0.0026824 | 0.0026824 | 0.0 | 0.01 Other | | 1.14 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23281 ave 23281 max 23281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23281 Ave neighs/atom = 200.698 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 : 1987718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987718 -198.23676 -198.23676 17.165346 38.182332 -71.74804 85.061747 -198.23676 0 1987800 -198.23745 -198.23745 -3.3623471 -1.7220412 -4.0513726 -4.3136275 -198.23745 0 1987900 -198.23751 -198.23751 1.0709354 1.130575 0.74037301 1.341858 -198.23751 0 1988000 -198.23751 -198.23751 -0.40171806 -0.75486359 -0.057239864 -0.39305071 -198.23751 0 1988100 -198.23751 -198.23751 -0.0061792663 -0.016034601 0.00229757 -0.0048007675 -198.23751 0 1988200 -198.23751 -198.23751 -0.0023439224 -0.0019109493 -0.0023376045 -0.0027832133 -198.23751 0 1988300 -198.23751 -198.23751 -8.7176346e-05 -0.00024057408 -0.00054165156 0.00052069661 -198.23751 0 1988400 -198.23751 -198.23751 -3.0387982e-05 -0.00016286998 -0.00025687586 0.00032858189 -198.23751 0 1988500 -198.23751 -198.23751 7.6369369e-06 2.1093228e-05 1.0018968e-05 -8.201385e-06 -198.23751 0 1988589 -198.23751 -198.23751 -2.2206987e-05 -3.7066468e-05 -1.0236438e-05 -1.9318054e-05 -198.23751 0 Loop time of 14.7498 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.236760363 -198.237508074 -198.237508074 Force two-norm initial, final = 0.381971 1.38622e-07 Force max component initial, final = 0.272882 1.18906e-07 Final line search alpha, max atom move = 1 1.18906e-07 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 89.91 Neigh | 0.44065 | 0.44065 | 0.44065 | 0.0 | 2.99 Comm | 0.25336 | 0.25336 | 0.25336 | 0.0 | 1.72 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 0.01 Other | | 0.792 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23313 ave 23313 max 23313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23313 Ave neighs/atom = 200.974 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 : 1988589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988589 -198.18154 -198.18154 24.630084 15.814733 -65.038966 123.11448 -198.18154 0 1988600 -198.18263 -198.18263 -4.7620096 -4.1817469 -2.3002937 -7.8039882 -198.18263 0 1988700 -198.18298 -198.18298 1.0241735 1.033146 1.0966255 0.9427489 -198.18298 0 1988800 -198.18299 -198.18299 0.86990559 1.0242188 0.69253813 0.89295984 -198.18299 0 1988900 -198.18299 -198.18299 0.23080387 0.29166951 0.28035684 0.12038525 -198.18299 0 1989000 -198.18299 -198.18299 -0.0049719469 -0.031583627 0.017301877 -0.00063409089 -198.18299 0 1989100 -198.18299 -198.18299 0.00017525072 0.00035231197 0.00017933198 -5.891783e-06 -198.18299 0 1989200 -198.18299 -198.18299 8.1930094e-05 0.00020562264 -0.00026048263 0.00030065027 -198.18299 0 1989300 -198.18299 -198.18299 3.1332546e-08 5.4300808e-07 -4.9389446e-06 4.4899341e-06 -198.18299 0 Loop time of 12.4461 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.181541934 -198.182991244 -198.182991244 Force two-norm initial, final = 0.45743 8.59206e-08 Force max component initial, final = 0.394998 1.9452e-08 Final line search alpha, max atom move = 0.5 9.72602e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 87.04 Neigh | 0.74075 | 0.74075 | 0.74075 | 0.0 | 5.95 Comm | 0.23765 | 0.23765 | 0.23765 | 0.0 | 1.91 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.01 Other | | 0.6332 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 150 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989300 -198.11237 -198.11237 31.224355 -6.7642074 -56.827576 157.26485 -198.11237 0 1989400 -198.11461 -198.11461 1.2471781 1.5447811 8.9305601 -6.7338068 -198.11461 0 1989500 -198.11463 -198.11463 0.27035643 0.3815867 0.32738388 0.1020987 -198.11463 0 1989600 -198.11463 -198.11463 -0.045856645 -0.020633716 0.053643427 -0.17057965 -198.11463 0 1989700 -198.11463 -198.11463 -0.0046934357 0.00098395046 -0.031850465 0.016786207 -198.11463 0 1989800 -198.11463 -198.11463 -0.0014814665 -0.01542606 -0.0056564299 0.01663809 -198.11463 0 1989900 -198.11463 -198.11463 -0.0015252095 -0.001568495 -0.00040573465 -0.002601399 -198.11463 0 1990000 -198.11463 -198.11463 1.8329409e-05 1.1908812e-05 8.3949106e-05 -4.0869691e-05 -198.11463 0 1990100 -198.11463 -198.11463 -5.8967272e-06 -1.0685516e-05 -2.502658e-06 -4.5020079e-06 -198.11463 0 1990200 -198.11463 -198.11463 6.0864896e-09 3.3966732e-08 4.5743848e-08 -6.1451111e-08 -198.11463 0 1990300 -198.11463 -198.11463 2.2509667e-08 2.171853e-08 9.9715686e-09 3.5838903e-08 -198.11463 0 1990314 -198.11463 -198.11463 -6.6601358e-10 -1.7291696e-09 -3.9761939e-10 1.2874825e-10 -198.11463 0 Loop time of 17.1482 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112372411 -198.114627053 -198.114627053 Force two-norm initial, final = 0.547505 1.45174e-11 Force max component initial, final = 0.504642 5.55018e-12 Final line search alpha, max atom move = 1 5.55018e-12 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.198 | 15.198 | 15.198 | 0.0 | 88.63 Neigh | 0.61613 | 0.61613 | 0.61613 | 0.0 | 3.59 Comm | 0.31873 | 0.31873 | 0.31873 | 0.0 | 1.86 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.01 Other | | 1.013 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 117 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 : 1990314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990314 -198.0333 -198.0333 42.146955 -16.350023 -43.105351 185.89624 -198.0333 0 1990400 -198.03628 -198.03628 -1.407187 -2.2131525 -2.809625 0.80121646 -198.03628 0 1990500 -198.03634 -198.03634 0.75834231 0.1553082 0.021979343 2.0977394 -198.03634 0 1990600 -198.03634 -198.03634 -0.0089226219 -0.0023795369 0.22787436 -0.25226269 -198.03634 0 1990700 -198.03634 -198.03634 0.14243961 0.13514947 0.15809992 0.13406942 -198.03634 0 1990728 -198.03634 -198.03634 -0.0020281877 -0.0022690292 -0.0026320795 -0.0011834545 -198.03634 0 Loop time of 7.54144 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.03329538 -198.036342956 -198.036342956 Force two-norm initial, final = 0.627254 1.67914e-05 Force max component initial, final = 0.596634 8.45106e-06 Final line search alpha, max atom move = 1 8.45106e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1125 | 6.1125 | 6.1125 | 0.0 | 81.05 Neigh | 0.90788 | 0.90788 | 0.90788 | 0.0 | 12.04 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 1.70 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.01 Other | | 0.3915 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23428 ave 23428 max 23428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23428 Ave neighs/atom = 201.966 Neighbor list builds = 150 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990728 -197.94957 -197.94957 56.590515 -40.365724 -33.413726 243.551 -197.94957 0 1990800 -197.95336 -197.95336 -3.7437205 3.0647995 -9.4369452 -4.8590158 -197.95336 0 1990900 -197.95361 -197.95361 1.3352004 2.0670612 -1.1492742 3.087814 -197.95361 0 1991000 -197.95365 -197.95365 -0.9075537 -2.3803545 -1.2741529 0.9318463 -197.95365 0 1991100 -197.95365 -197.95365 -0.082816641 0.016999339 -0.060817286 -0.20463197 -197.95365 0 1991200 -197.95365 -197.95365 -0.30431699 -0.39344944 -0.18468804 -0.33481348 -197.95365 0 1991300 -197.95365 -197.95365 -0.065422852 -0.06986406 -0.070571258 -0.055833237 -197.95365 0 1991400 -197.95365 -197.95365 -0.0072234414 -0.072720546 0.027292153 0.023758069 -197.95365 0 1991500 -197.95365 -197.95365 0.00064990727 0.0014776785 0.0016956232 -0.0012235798 -197.95365 0 1991600 -197.95365 -197.95365 0.00012378271 0.00065003998 -0.00045241582 0.00017372398 -197.95365 0 1991700 -197.95365 -197.95365 1.9307275e-05 2.0050462e-05 1.6719424e-05 2.1151939e-05 -197.95365 0 1991800 -197.95365 -197.95365 1.2682671e-07 9.3755188e-08 -1.2930765e-07 4.1603258e-07 -197.95365 0 1991900 -197.95365 -197.95365 1.7059548e-09 4.662719e-09 4.4479626e-11 4.1066586e-10 -197.95365 0 1992000 -197.95365 -197.95365 1.396661e-10 -4.246816e-10 -3.0385963e-09 3.8822762e-09 -197.95365 0 1992100 -197.95365 -197.95365 -1.1743568e-09 -1.7370788e-09 2.423438e-09 -4.2094296e-09 -197.95365 0 1992131 -197.95365 -197.95365 2.5923395e-09 5.1523846e-09 -8.5944219e-09 1.1219056e-08 -197.95365 0 Loop time of 24.0423 on 1 procs for 1403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.949570884 -197.953654276 -197.953654276 Force two-norm initial, final = 0.811529 5.19301e-11 Force max component initial, final = 0.781919 3.60091e-11 Final line search alpha, max atom move = 1 3.60091e-11 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.349 | 21.349 | 21.349 | 0.0 | 88.80 Neigh | 1.0892 | 1.0892 | 1.0892 | 0.0 | 4.53 Comm | 0.38587 | 0.38587 | 0.38587 | 0.0 | 1.60 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.039957 | 0.039957 | 0.039957 | 0.0 | 0.17 Other | | 1.178 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23404 ave 23404 max 23404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23404 Ave neighs/atom = 201.759 Neighbor list builds = 213 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992131 -197.86598 -197.86598 69.259977 -33.581234 -20.840628 262.20179 -197.86598 0 1992200 -197.87012 -197.87012 8.1562229 18.95708 13.137629 -7.6260401 -197.87012 0 1992300 -197.87035 -197.87035 6.7203579 11.156896 9.2855337 -0.28135644 -197.87035 0 1992400 -197.87039 -197.87039 -2.4023725 -3.0040868 -3.4230919 -0.77993873 -197.87039 0 1992500 -197.8704 -197.8704 -0.76284872 -0.7127217 -0.7241737 -0.85165077 -197.8704 0 1992600 -197.87041 -197.87041 -0.055887804 -0.18222072 -0.054194273 0.068751578 -197.87041 0 1992700 -197.87041 -197.87041 -0.091706676 0.039556189 -0.10754875 -0.20712747 -197.87041 0 1992800 -197.87041 -197.87041 0.089880461 0.06358866 0.0001207215 0.205932 -197.87041 0 1992900 -197.87041 -197.87041 -0.0026455997 -0.0039466416 -0.015741473 0.011751316 -197.87041 0 1993000 -197.87041 -197.87041 -3.6397169e-05 -0.00012599566 -5.407284e-05 7.0876992e-05 -197.87041 0 1993100 -197.87041 -197.87041 -3.4001645e-06 -2.3763208e-05 1.1824788e-05 1.7379268e-06 -197.87041 0 1993200 -197.87041 -197.87041 5.4902588e-07 4.9287046e-07 3.1491444e-06 -1.9949373e-06 -197.87041 0 1993259 -197.87041 -197.87041 3.6214072e-08 6.3618187e-08 8.7293376e-10 4.4151097e-08 -197.87041 0 Loop time of 20.7964 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.865977799 -197.870408126 -197.870408126 Force two-norm initial, final = 0.863436 3.08096e-10 Force max component initial, final = 0.842109 2.04456e-10 Final line search alpha, max atom move = 1 2.04456e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 83.19 Neigh | 2.1601 | 2.1601 | 2.1601 | 0.0 | 10.39 Comm | 0.40658 | 0.40658 | 0.40658 | 0.0 | 1.96 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0026317 | 0.0026317 | 0.0026317 | 0.0 | 0.01 Other | | 0.9253 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 461 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993259 -197.78624 -197.78624 49.737437 -44.863723 -20.755557 214.83159 -197.78624 0 1993300 -197.78958 -197.78958 -4.1930567 8.8260607 8.6357701 -30.041001 -197.78958 0 1993400 -197.78975 -197.78975 -3.4006021 0.76650241 -0.50352746 -10.464781 -197.78975 0 1993500 -197.78978 -197.78978 0.22420518 0.50487371 0.36990342 -0.20216158 -197.78978 0 1993600 -197.78978 -197.78978 0.11605373 0.097572314 0.042178711 0.20841016 -197.78978 0 1993700 -197.78978 -197.78978 -0.065360578 -0.10516124 -0.044557284 -0.046363208 -197.78978 0 1993800 -197.78978 -197.78978 -0.012445246 -0.015155112 -0.016922171 -0.0052584552 -197.78978 0 1993895 -197.78978 -197.78978 0.010455826 0.017685211 0.013479768 0.00020250048 -197.78978 0 Loop time of 11.9312 on 1 procs for 636 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 = -197.786243754 -197.789778948 -197.789778948 Force two-norm initial, final = 0.721091 8.53058e-05 Force max component initial, final = 0.690287 5.68562e-05 Final line search alpha, max atom move = 1 5.68562e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7268 | 9.7268 | 9.7268 | 0.0 | 81.52 Neigh | 1.3076 | 1.3076 | 1.3076 | 0.0 | 10.96 Comm | 0.28417 | 0.28417 | 0.28417 | 0.0 | 2.38 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.18 Other | | 0.5906 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 292 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993895 -197.71075 -197.71075 35.854456 -65.060231 -19.209563 191.83316 -197.71075 0 1993900 -197.71266 -197.71266 -7.9678419 11.13648 -7.4993053 -27.540701 -197.71266 0 1994000 -197.7136 -197.7136 -8.9225693 -8.1975396 -10.120293 -8.4498754 -197.7136 0 1994100 -197.71364 -197.71364 -0.22905539 -0.43605327 -0.69346529 0.44235238 -197.71364 0 1994200 -197.71364 -197.71364 0.46323734 0.59233707 0.50880614 0.2885688 -197.71364 0 1994300 -197.71364 -197.71364 -0.33135854 -0.49962361 -0.1769672 -0.31748479 -197.71364 0 1994400 -197.71364 -197.71364 0.00045209605 0.0094495848 -0.0048254345 -0.0032678622 -197.71364 0 1994500 -197.71364 -197.71364 -0.00073887615 -0.0023251264 -0.0012383664 0.0013468644 -197.71364 0 1994600 -197.71364 -197.71364 -5.2411107e-08 -4.1709186e-09 8.2805783e-08 -2.3586818e-07 -197.71364 0 1994700 -197.71364 -197.71364 1.367895e-07 1.3223342e-07 6.6331957e-08 2.1180311e-07 -197.71364 0 1994800 -197.71364 -197.71364 4.765185e-09 -2.2524009e-09 1.2784268e-08 3.7636884e-09 -197.71364 0 1994894 -197.71364 -197.71364 1.8237002e-09 3.666264e-09 2.0236958e-10 1.6024671e-09 -197.71364 0 Loop time of 17.3946 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710746388 -197.713642768 -197.713642768 Force two-norm initial, final = 0.665819 2.06007e-11 Force max component initial, final = 0.616604 1.17904e-11 Final line search alpha, max atom move = 1 1.17904e-11 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.376 | 15.376 | 15.376 | 0.0 | 88.40 Neigh | 0.95903 | 0.95903 | 0.95903 | 0.0 | 5.51 Comm | 0.28061 | 0.28061 | 0.28061 | 0.0 | 1.61 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.12 Modify | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.13 Other | | 0.7354 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23328 Ave neighs/atom = 201.103 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994894 -197.64155 -197.64155 33.31667 -62.130634 -13.950517 176.03116 -197.64155 0 1994900 -197.64313 -197.64313 -1.389272 -5.5193089 -1.761299 3.1127919 -197.64313 0 1995000 -197.6439 -197.6439 -2.2405204 -3.2603976 -2.2421932 -1.2189703 -197.6439 0 1995100 -197.64392 -197.64392 -0.15974486 -0.078119239 0.43567661 -0.83679196 -197.64392 0 1995200 -197.64392 -197.64392 0.3043753 0.72462315 0.67994265 -0.49143991 -197.64392 0 1995300 -197.64392 -197.64392 0.14907374 0.14408497 0.14789383 0.15524243 -197.64392 0 1995400 -197.64392 -197.64392 0.0050050633 0.0039769229 0.0057810445 0.0052572225 -197.64392 0 1995500 -197.64392 -197.64392 0.0003532568 0.00063551545 0.00023842554 0.00018582942 -197.64392 0 1995600 -197.64392 -197.64392 -3.9607452e-08 2.7878494e-07 -3.1129633e-07 -8.6310964e-08 -197.64392 0 Loop time of 12.4363 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.641549226 -197.643924559 -197.643924559 Force two-norm initial, final = 0.612375 4.40551e-08 Force max component initial, final = 0.565965 9.72328e-09 Final line search alpha, max atom move = 0.5 4.86164e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.787 | 10.787 | 10.787 | 0.0 | 86.74 Neigh | 0.85409 | 0.85409 | 0.85409 | 0.0 | 6.87 Comm | 0.21816 | 0.21816 | 0.21816 | 0.0 | 1.75 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.18 Other | | 0.5546 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 180 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995600 -197.58078 -197.58078 17.720551 -77.112021 -10.684193 140.95787 -197.58078 0 1995700 -197.58244 -197.58244 0.5332958 2.5592446 -0.89644096 -0.062916267 -197.58244 0 1995800 -197.58247 -197.58247 0.1334677 0.22993944 0.55282274 -0.3823591 -197.58247 0 1995900 -197.58247 -197.58247 -0.3168783 -0.57980688 -0.3645731 -0.006254904 -197.58247 0 1996000 -197.58247 -197.58247 0.044386832 0.018035225 0.053837247 0.061288024 -197.58247 0 1996100 -197.58247 -197.58247 0.0024010832 0.012281331 -0.00032290859 -0.0047551732 -197.58247 0 1996200 -197.58247 -197.58247 0.001638672 0.0071907033 0.0094553163 -0.011730003 -197.58247 0 1996263 -197.58247 -197.58247 -0.008722388 -0.01085444 -0.0097598648 -0.005552859 -197.58247 0 Loop time of 11.4633 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.580777071 -197.582471523 -197.582471523 Force two-norm initial, final = 0.526658 5.69773e-05 Force max component initial, final = 0.453315 3.4922e-05 Final line search alpha, max atom move = 1 3.4922e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.124 | 10.124 | 10.124 | 0.0 | 88.32 Neigh | 0.51661 | 0.51661 | 0.51661 | 0.0 | 4.51 Comm | 0.29745 | 0.29745 | 0.29745 | 0.0 | 2.59 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.5232 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996263 -197.53051 -197.53051 12.73097 -68.779492 -7.0855722 114.05797 -197.53051 0 1996300 -197.53155 -197.53155 -0.26067851 -1.1313245 -0.75207305 1.101362 -197.53155 0 1996400 -197.53161 -197.53161 0.26321016 -0.3623832 -0.020086981 1.1721007 -197.53161 0 1996500 -197.53161 -197.53161 0.31552856 0.1914202 0.4085705 0.34659499 -197.53161 0 1996600 -197.53161 -197.53161 0.001081876 -0.0042087481 -0.00046476158 0.0079191377 -197.53161 0 1996700 -197.53161 -197.53161 -0.0088535803 -0.011522146 -0.0059902233 -0.0090483717 -197.53161 0 1996800 -197.53161 -197.53161 -3.0080293e-06 -1.6818324e-05 1.0219075e-05 -2.4248384e-06 -197.53161 0 1996900 -197.53161 -197.53161 -1.499294e-07 -5.7068147e-07 4.1018854e-07 -2.8929526e-07 -197.53161 0 1997000 -197.53161 -197.53161 -4.3341803e-09 -2.3559712e-08 -1.5263748e-08 2.5820919e-08 -197.53161 0 1997100 -197.53161 -197.53161 -6.4061833e-10 1.0935338e-09 -1.5977035e-09 -1.4176853e-09 -197.53161 0 1997154 -197.53161 -197.53161 9.0836776e-10 1.2840833e-09 -4.0630037e-10 1.8473203e-09 -197.53161 0 Loop time of 14.9552 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.530512934 -197.53161099 -197.53161099 Force two-norm initial, final = 0.436147 1.52733e-11 Force max component initial, final = 0.366892 5.94144e-12 Final line search alpha, max atom move = 1 5.94144e-12 Iterations, force evaluations = 891 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.48 | 13.48 | 13.48 | 0.0 | 90.13 Neigh | 0.42981 | 0.42981 | 0.42981 | 0.0 | 2.87 Comm | 0.24143 | 0.24143 | 0.24143 | 0.0 | 1.61 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.01 Other | | 0.8018 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 1997154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997154 -197.49214 -197.49214 12.901978 -47.936727 -4.0490195 90.69168 -197.49214 0 1997200 -197.49276 -197.49276 -5.929986 0.011025077 0.77718892 -18.578172 -197.49276 0 1997300 -197.49279 -197.49279 0.089875805 -0.56300474 0.0032067081 0.82942545 -197.49279 0 1997400 -197.49279 -197.49279 -0.13382951 -0.56797053 -0.41682729 0.58330928 -197.49279 0 1997500 -197.49279 -197.49279 -0.27449832 -0.030662144 -0.24191 -0.55092281 -197.49279 0 1997600 -197.49279 -197.49279 -0.027379189 0.021975319 -0.069484779 -0.034628108 -197.49279 0 1997700 -197.49279 -197.49279 0.032811173 0.027924938 0.065156406 0.0053521744 -197.49279 0 1997800 -197.49279 -197.49279 0.0021667634 -0.0036556081 0.0039884445 0.0061674539 -197.49279 0 1997900 -197.49279 -197.49279 7.5020981e-05 -0.00036714235 -0.00032525286 0.00091745815 -197.49279 0 1997941 -197.49279 -197.49279 1.8773252e-05 3.45269e-06 5.3680344e-05 -8.1327643e-07 -197.49279 0 Loop time of 13.2142 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.492140024 -197.492792934 -197.492792934 Force two-norm initial, final = 0.335694 2.98399e-07 Force max component initial, final = 0.291765 1.72705e-07 Final line search alpha, max atom move = 0.5 8.63527e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.939 | 11.939 | 11.939 | 0.0 | 90.35 Neigh | 0.34164 | 0.34164 | 0.34164 | 0.0 | 2.59 Comm | 0.17883 | 0.17883 | 0.17883 | 0.0 | 1.35 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.01 Other | | 0.7532 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23308 ave 23308 max 23308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23308 Ave neighs/atom = 200.931 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 : 1997941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997941 -197.46571 -197.46571 16.294949 -15.657327 -7.3599181 71.902091 -197.46571 0 1998000 -197.46607 -197.46607 1.2886657 2.646272 4.9869248 -3.7671996 -197.46607 0 1998100 -197.46608 -197.46608 0.18399321 0.14954964 0.15163046 0.25079953 -197.46608 0 1998200 -197.46608 -197.46608 0.011902752 -0.42594327 0.20831046 0.25334107 -197.46608 0 1998300 -197.46608 -197.46608 -0.0099243041 -0.014226266 -0.010688486 -0.0048581607 -197.46608 0 1998400 -197.46608 -197.46608 4.4170848e-05 -0.00090452682 -0.001200183 0.0022372224 -197.46608 0 1998417 -197.46608 -197.46608 -9.0497858e-06 -6.1719766e-05 6.5670142e-05 -3.1099733e-05 -197.46608 0 Loop time of 8.06963 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.465714488 -197.466080555 -197.466080555 Force two-norm initial, final = 0.241665 3.56821e-07 Force max component initial, final = 0.231343 2.11317e-07 Final line search alpha, max atom move = 1 2.11317e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.205 | 7.205 | 7.205 | 0.0 | 89.29 Neigh | 0.34288 | 0.34288 | 0.34288 | 0.0 | 4.25 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 1.61 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.3911 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23340 ave 23340 max 23340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23340 Ave neighs/atom = 201.207 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 : 1998417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998417 -197.45195 -197.45195 -19.838278 -35.564132 -41.639269 17.688566 -197.45195 0 1998500 -197.45201 -197.45201 0.04792932 -0.69120326 0.25767694 0.57731428 -197.45201 0 1998600 -197.45201 -197.45201 -0.086623293 -0.2743404 0.15041417 -0.13594365 -197.45201 0 1998700 -197.45201 -197.45201 -0.0098705523 -0.0068971269 -0.015150909 -0.0075636214 -197.45201 0 1998800 -197.45201 -197.45201 0.0031236354 0.012597655 -0.0060781738 0.0028514247 -197.45201 0 1998900 -197.45201 -197.45201 0.00010479768 0.00014148102 -1.333974e-05 0.00018625178 -197.45201 0 1999000 -197.45201 -197.45201 1.8238798e-06 5.7543205e-07 2.1769939e-07 4.6785078e-06 -197.45201 0 1999100 -197.45201 -197.45201 -1.3439112e-10 1.2028369e-10 -1.5625785e-09 1.0391214e-09 -197.45201 0 1999174 -197.45201 -197.45201 1.1072938e-09 -4.4126333e-09 5.4813747e-09 2.2531401e-09 -197.45201 0 Loop time of 12.4311 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.451947522 -197.452014681 -197.452014681 Force two-norm initial, final = 0.185987 2.45216e-11 Force max component initial, final = 0.133993 1.76386e-11 Final line search alpha, max atom move = 1 1.76386e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.351 | 11.351 | 11.351 | 0.0 | 91.31 Neigh | 0.071608 | 0.071608 | 0.071608 | 0.0 | 0.58 Comm | 0.348 | 0.348 | 0.348 | 0.0 | 2.80 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 0.6587 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 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 : 1999174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999174 -197.4526 -197.4526 -3.2781161 -0.24591114 -0.70282321 -8.885614 -197.4526 0 1999200 -197.45262 -197.45262 0.64629488 0.62641194 0.89616602 0.41630668 -197.45262 0 1999300 -197.45262 -197.45262 0.028254652 0.0047002519 0.13792903 -0.057865323 -197.45262 0 1999400 -197.45262 -197.45262 -0.014171746 -0.044082725 0.04592383 -0.044356343 -197.45262 0 1999500 -197.45262 -197.45262 0.045816915 0.011311537 0.093299307 0.032839901 -197.45262 0 1999600 -197.45262 -197.45262 9.8676387e-06 -6.6074797e-05 9.3472815e-05 2.2048977e-06 -197.45262 0 1999700 -197.45262 -197.45262 1.6975856e-05 1.3725958e-05 1.23685e-05 2.4833111e-05 -197.45262 0 1999759 -197.45262 -197.45262 8.5680706e-05 0.0001857294 2.3553686e-05 4.7759032e-05 -197.45262 0 Loop time of 9.6327 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.452598808 -197.452624063 -197.452624063 Force two-norm initial, final = 0.0292332 6.22672e-07 Force max component initial, final = 0.0285903 5.97588e-07 Final line search alpha, max atom move = 1 5.97588e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8144 | 8.8144 | 8.8144 | 0.0 | 91.50 Neigh | 0.11064 | 0.11064 | 0.11064 | 0.0 | 1.15 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 2.00 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.01 Other | | 0.5136 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 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 : 1999759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999759 -197.4679 -197.4679 10.243676 38.057567 35.600707 -42.927245 -197.4679 0 1999800 -197.46799 -197.46799 5.080859 4.01532 3.9491338 7.2781231 -197.46799 0 1999900 -197.468 -197.468 -0.25855408 0.43472816 0.6673186 -1.877709 -197.468 0 2000000 -197.46801 -197.46801 -0.0041184687 0.0013768757 -0.013097471 -0.000634811 -197.46801 0 2000100 -197.46801 -197.46801 0.023050181 0.002801508 0.02762089 0.038728145 -197.46801 0 2000200 -197.46801 -197.46801 0.0012817709 0.007653943 -0.013450486 0.0096418554 -197.46801 0 2000300 -197.46801 -197.46801 -2.7082394e-05 2.962802e-05 0.00031370522 -0.00042458042 -197.46801 0 2000337 -197.46801 -197.46801 0.0001007492 0.00030116786 -0.00030419161 0.00030527136 -197.46801 0 Loop time of 10.1887 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.467902499 -197.46800523 -197.46800523 Force two-norm initial, final = 0.218167 1.70159e-06 Force max component initial, final = 0.138119 9.8239e-07 Final line search alpha, max atom move = 1 9.8239e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8216 | 8.8216 | 8.8216 | 0.0 | 86.58 Neigh | 0.6871 | 0.6871 | 0.6871 | 0.0 | 6.74 Comm | 0.18477 | 0.18477 | 0.18477 | 0.0 | 1.81 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.4938 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23364 ave 23364 max 23364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23364 Ave neighs/atom = 201.414 Neighbor list builds = 140 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 : 2000337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000337 -197.49536 -197.49536 -19.372697 22.897211 1.1680531 -82.183354 -197.49536 0 2000400 -197.49573 -197.49573 -0.040994881 -4.1817747 1.3580304 2.7007596 -197.49573 0 2000500 -197.49578 -197.49578 0.27127138 0.29338746 0.1666283 0.35379839 -197.49578 0 2000600 -197.49578 -197.49578 -0.046987833 -0.04407134 0.016714906 -0.11360706 -197.49578 0 2000700 -197.49578 -197.49578 -0.041159794 -0.051603726 -0.039583746 -0.03229191 -197.49578 0 2000800 -197.49578 -197.49578 0.0021551046 0.0010255401 -0.00039420233 0.0058339761 -197.49578 0 2000900 -197.49578 -197.49578 8.6276592e-05 3.9858884e-05 0.00011084441 0.00010812648 -197.49578 0 2001000 -197.49578 -197.49578 6.4013283e-07 -2.6559672e-06 3.9341422e-06 6.4222344e-07 -197.49578 0 2001013 -197.49578 -197.49578 -2.2876962e-06 -2.5744928e-05 1.3683806e-05 5.1980328e-06 -197.49578 0 Loop time of 11.5552 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.495363601 -197.495778889 -197.495778889 Force two-norm initial, final = 0.277807 9.54871e-08 Force max component initial, final = 0.264439 8.28201e-08 Final line search alpha, max atom move = 1 8.28201e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 88.25 Neigh | 0.44045 | 0.44045 | 0.44045 | 0.0 | 3.81 Comm | 0.24774 | 0.24774 | 0.24774 | 0.0 | 2.14 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.01 Other | | 0.6678 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 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 : 2001013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001013 -197.53413 -197.53413 -18.103665 35.843075 6.1343819 -96.288451 -197.53413 0 2001100 -197.53484 -197.53484 -2.1470805 -0.46750766 -0.70440524 -5.2693285 -197.53484 0 2001200 -197.53485 -197.53485 -0.031627138 0.03606161 -0.088162282 -0.042780744 -197.53485 0 2001300 -197.53485 -197.53485 -0.0089803215 0.064890288 -0.037563113 -0.05426814 -197.53485 0 2001400 -197.53485 -197.53485 0.00076385588 0.0033333995 -0.0074375391 0.0063957072 -197.53485 0 2001500 -197.53485 -197.53485 6.6211241e-05 7.7199724e-05 6.5060665e-05 5.6373333e-05 -197.53485 0 2001600 -197.53485 -197.53485 6.8081091e-08 -6.3087798e-08 1.3948265e-07 1.2784842e-07 -197.53485 0 2001700 -197.53485 -197.53485 8.2556247e-09 5.7364306e-09 8.8082325e-09 1.0222211e-08 -197.53485 0 2001800 -197.53485 -197.53485 -3.3535859e-10 -5.6676347e-10 3.809367e-11 -4.7740598e-10 -197.53485 0 2001866 -197.53485 -197.53485 -2.4522145e-09 -2.8201046e-09 -2.7860723e-09 -1.7504667e-09 -197.53485 0 Loop time of 14.4977 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.53412632 -197.534847473 -197.534847473 Force two-norm initial, final = 0.336711 1.4063e-11 Force max component initial, final = 0.309778 9.07041e-12 Final line search alpha, max atom move = 1 9.07041e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 89.04 Neigh | 0.55994 | 0.55994 | 0.55994 | 0.0 | 3.86 Comm | 0.33495 | 0.33495 | 0.33495 | 0.0 | 2.31 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.01 Other | | 0.6914 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23372 ave 23372 max 23372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23372 Ave neighs/atom = 201.483 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001866 -197.58333 -197.58333 -22.399584 46.342918 9.1911479 -122.73282 -197.58333 0 2001900 -197.58442 -197.58442 -13.544711 -7.2688867 -12.351496 -21.01375 -197.58442 0 2002000 -197.58452 -197.58452 -3.9127339 -4.6817347 -0.66633423 -6.3901328 -197.58452 0 2002100 -197.58453 -197.58453 0.27768495 0.35017562 0.52359638 -0.040717136 -197.58453 0 2002200 -197.58453 -197.58453 0.060935133 0.015906438 -0.084168939 0.2510679 -197.58453 0 2002300 -197.58453 -197.58453 0.0072022493 0.018849226 -0.0056025945 0.0083601162 -197.58453 0 2002391 -197.58453 -197.58453 -0.0013662978 -0.0012229741 -0.0014716237 -0.0014042956 -197.58453 0 Loop time of 9.46413 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.583326257 -197.584526372 -197.584526372 Force two-norm initial, final = 0.430243 7.80274e-06 Force max component initial, final = 0.394794 4.73309e-06 Final line search alpha, max atom move = 1 4.73309e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8473 | 7.8473 | 7.8473 | 0.0 | 82.92 Neigh | 0.77347 | 0.77347 | 0.77347 | 0.0 | 8.17 Comm | 0.24564 | 0.24564 | 0.24564 | 0.0 | 2.60 Output | 0.020512 | 0.020512 | 0.020512 | 0.0 | 0.22 Modify | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.23 Other | | 0.5557 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23380 ave 23380 max 23380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23380 Ave neighs/atom = 201.552 Neighbor list builds = 167 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002391 -197.643 -197.643 -26.901266 62.439578 3.7005442 -146.84392 -197.643 0 2002400 -197.64419 -197.64419 -27.669976 -15.488014 -52.533574 -14.98834 -197.64419 0 2002500 -197.64475 -197.64475 -0.68238428 0.99460345 -0.17453255 -2.8672237 -197.64475 0 2002600 -197.64476 -197.64476 -0.35250711 -0.21670968 -0.40192019 -0.43889145 -197.64476 0 2002700 -197.64476 -197.64476 0.059528003 0.077710019 0.05898615 0.041887841 -197.64476 0 2002800 -197.64476 -197.64476 0.00039762648 0.0049696109 0.0011927903 -0.0049695218 -197.64476 0 2002900 -197.64476 -197.64476 0.00040654175 0.00038264524 -0.00016206381 0.00099904381 -197.64476 0 2003000 -197.64476 -197.64476 -3.5181747e-06 -8.3712879e-06 -1.466963e-05 1.2486394e-05 -197.64476 0 2003043 -197.64476 -197.64476 -9.7746033e-08 5.2779176e-07 1.2958927e-06 -2.1169225e-06 -197.64476 0 Loop time of 11.4367 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.642995127 -197.644756263 -197.644756263 Force two-norm initial, final = 0.521882 8.17257e-09 Force max component initial, final = 0.472263 6.80911e-09 Final line search alpha, max atom move = 1 6.80911e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.984 | 9.984 | 9.984 | 0.0 | 87.30 Neigh | 0.73083 | 0.73083 | 0.73083 | 0.0 | 6.39 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 1.33 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 0.5674 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23384 ave 23384 max 23384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23384 Ave neighs/atom = 201.586 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003043 -197.71206 -197.71206 -30.890445 67.725531 6.5219566 -166.91882 -197.71206 0 2003100 -197.71429 -197.71429 2.2700384 2.5503563 0.04518305 4.2145759 -197.71429 0 2003200 -197.71439 -197.71439 0.49894843 0.92115684 3.3851344 -2.8094459 -197.71439 0 2003300 -197.71439 -197.71439 0.09142985 0.29260466 -0.38478138 0.36646626 -197.71439 0 2003400 -197.71439 -197.71439 -0.074740285 0.0058382406 -0.074155776 -0.15590332 -197.71439 0 2003500 -197.71439 -197.71439 0.011884674 0.024100074 0.025983272 -0.014429324 -197.71439 0 2003600 -197.71439 -197.71439 0.00032445933 0.00038844038 0.0003561533 0.0002287843 -197.71439 0 2003700 -197.71439 -197.71439 5.6598203e-08 6.4336838e-08 1.7085398e-08 8.8372372e-08 -197.71439 0 2003732 -197.71439 -197.71439 4.387845e-08 -5.1511748e-07 7.2249221e-09 6.3952791e-07 -197.71439 0 Loop time of 12.1307 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.712060328 -197.71438735 -197.71438735 Force two-norm initial, final = 0.589458 2.65869e-09 Force max component initial, final = 0.536705 2.05665e-09 Final line search alpha, max atom move = 1 2.05665e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 85.53 Neigh | 0.81353 | 0.81353 | 0.81353 | 0.0 | 6.71 Comm | 0.2777 | 0.2777 | 0.2777 | 0.0 | 2.29 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 0.6622 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23412 ave 23412 max 23412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23412 Ave neighs/atom = 201.828 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003732 -197.78807 -197.78807 -33.466561 61.591727 18.941177 -180.93259 -197.78807 0 2003800 -197.79075 -197.79075 -12.130754 -18.383179 -24.007539 5.9984568 -197.79075 0 2003900 -197.79088 -197.79088 -2.0127021 -2.8393474 -1.7870671 -1.4116916 -197.79088 0 2004000 -197.79088 -197.79088 0.0059784533 -0.26830516 -0.10822301 0.39446353 -197.79088 0 2004100 -197.79088 -197.79088 -0.012617823 0.02017722 -0.032781101 -0.025249587 -197.79088 0 2004200 -197.79088 -197.79088 0.024522914 0.055041029 -0.072348168 0.090875881 -197.79088 0 2004300 -197.79088 -197.79088 -0.015500457 0.0014816153 -0.020612053 -0.027370934 -197.79088 0 2004400 -197.79088 -197.79088 -0.00015651214 -0.00039795101 -0.00016046081 8.8875406e-05 -197.79088 0 2004500 -197.79088 -197.79088 -0.00021163924 -0.00030507119 -0.0002420533 -8.7793223e-05 -197.79088 0 2004600 -197.79088 -197.79088 6.9329358e-06 1.4488811e-05 4.5722714e-06 1.7377252e-06 -197.79088 0 2004700 -197.79088 -197.79088 -4.5177492e-07 -3.7846576e-06 -4.643024e-06 7.0723567e-06 -197.79088 0 2004727 -197.79088 -197.79088 2.7488338e-07 -1.9726661e-06 -1.931579e-07 2.9904741e-06 -197.79088 0 Loop time of 17.1022 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.788073008 -197.790880597 -197.790880597 Force two-norm initial, final = 0.628495 1.61467e-08 Force max component initial, final = 0.581617 9.61492e-09 Final line search alpha, max atom move = 1 9.61492e-09 Iterations, force evaluations = 995 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.911 | 14.911 | 14.911 | 0.0 | 87.19 Neigh | 0.74195 | 0.74195 | 0.74195 | 0.0 | 4.34 Comm | 0.42314 | 0.42314 | 0.42314 | 0.0 | 2.47 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 1.023 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 163 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004727 -197.86871 -197.86871 -53.102293 50.802058 23.081784 -233.19072 -197.86871 0 2004800 -197.87235 -197.87235 0.43550507 -5.1091595 -0.641067 7.0567417 -197.87235 0 2004900 -197.87252 -197.87252 -6.0550418 -6.2016349 -11.267482 -0.6960089 -197.87252 0 2005000 -197.87255 -197.87255 -0.62461161 -0.98404136 -0.8088568 -0.080936682 -197.87255 0 2005100 -197.87255 -197.87255 -0.094491495 -0.02561446 -0.17794635 -0.079913676 -197.87255 0 2005200 -197.87255 -197.87255 0.015485004 0.030994083 0.0035370805 0.011923848 -197.87255 0 2005300 -197.87255 -197.87255 0.00036013866 0.0016540014 0.030772025 -0.03134561 -197.87255 0 2005400 -197.87255 -197.87255 4.636701e-05 -2.8382016e-05 5.4995253e-05 0.00011248779 -197.87255 0 2005434 -197.87255 -197.87255 0.00030980211 0.00031929187 0.00033174076 0.00027837369 -197.87255 0 Loop time of 13.4965 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.868711339 -197.872554796 -197.872554796 Force two-norm initial, final = 0.781011 1.73234e-06 Force max component initial, final = 0.749402 1.06571e-06 Final line search alpha, max atom move = 1 1.06571e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 80.43 Neigh | 1.5714 | 1.5714 | 1.5714 | 0.0 | 11.64 Comm | 0.43514 | 0.43514 | 0.43514 | 0.0 | 3.22 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 0.632 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23436 ave 23436 max 23436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23436 Ave neighs/atom = 202.034 Neighbor list builds = 354 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005434 -197.95236 -197.95236 -65.715739 31.701609 19.603321 -248.45215 -197.95236 0 2005500 -197.9562 -197.9562 -10.173094 -15.419801 3.8963948 -18.995875 -197.9562 0 2005600 -197.95649 -197.95649 -1.8928956 -10.5463 -0.81389995 5.681513 -197.95649 0 2005700 -197.95658 -197.95658 -3.9422265 -1.6551018 -0.99762912 -9.1739487 -197.95658 0 2005800 -197.95662 -197.95662 0.57029628 0.49990755 0.65616961 0.55481168 -197.95662 0 2005900 -197.95663 -197.95663 0.27824122 0.25831071 0.3151248 0.26128815 -197.95663 0 2006000 -197.95663 -197.95663 -0.07022859 0.015409797 0.12340888 -0.34950445 -197.95663 0 2006100 -197.95663 -197.95663 -0.10605378 -0.079677969 -0.12401824 -0.11446514 -197.95663 0 2006200 -197.95663 -197.95663 0.0018739328 0.0063454808 -0.0022275897 0.0015039073 -197.95663 0 2006300 -197.95663 -197.95663 0.0012945426 0.0057718365 0.001378332 -0.0032665406 -197.95663 0 2006400 -197.95663 -197.95663 1.2122277e-06 2.671695e-06 2.0038991e-05 -1.9074003e-05 -197.95663 0 2006491 -197.95663 -197.95663 5.9520547e-10 8.0222165e-08 5.2637268e-08 -1.3107382e-07 -197.95663 0 Loop time of 19.6759 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.952356868 -197.956627138 -197.956627138 Force two-norm initial, final = 0.817787 1.78315e-09 Force max component initial, final = 0.798136 4.21155e-10 Final line search alpha, max atom move = 0.5 2.10578e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.234 | 16.234 | 16.234 | 0.0 | 82.51 Neigh | 2.0982 | 2.0982 | 2.0982 | 0.0 | 10.66 Comm | 0.41363 | 0.41363 | 0.41363 | 0.0 | 2.10 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0026126 | 0.0026126 | 0.0026126 | 0.0 | 0.01 Other | | 0.9275 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 430 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006491 -198.03599 -198.03599 -47.357237 29.754578 28.659298 -200.48559 -198.03599 0 2006500 -198.03821 -198.03821 -40.001534 -44.700763 -45.187279 -30.116561 -198.03821 0 2006600 -198.03947 -198.03947 -1.4257079 3.4501719 1.0881594 -8.8154549 -198.03947 0 2006700 -198.03951 -198.03951 -0.2761316 -0.21101639 -0.72342777 0.10604938 -198.03951 0 2006800 -198.03952 -198.03952 -0.10926849 -0.7268755 0.20963664 0.18943339 -198.03952 0 2006900 -198.03952 -198.03952 -0.043583903 -0.050111946 -0.052759021 -0.027880744 -198.03952 0 2007000 -198.03952 -198.03952 -0.025319323 -0.0016367927 -0.016765246 -0.057555931 -198.03952 0 2007100 -198.03952 -198.03952 0.0079269258 0.0076454164 0.0050065123 0.011128849 -198.03952 0 2007200 -198.03952 -198.03952 -9.8335932e-06 -0.00021621412 0.00021355516 -2.6841814e-05 -198.03952 0 2007266 -198.03952 -198.03952 -4.6452181e-06 5.0852663e-05 -5.9131264e-05 -5.6570536e-06 -198.03952 0 Loop time of 13.5556 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.035991615 -198.039517998 -198.039517998 Force two-norm initial, final = 0.669263 4.51846e-07 Force max component initial, final = 0.643751 1.89793e-07 Final line search alpha, max atom move = 1 1.89793e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 87.64 Neigh | 0.77828 | 0.77828 | 0.77828 | 0.0 | 5.74 Comm | 0.24873 | 0.24873 | 0.24873 | 0.0 | 1.83 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.01 Other | | 0.6462 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23444 ave 23444 max 23444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23444 Ave neighs/atom = 202.103 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007266 -198.11427 -198.11427 -39.329938 14.479294 41.217318 -173.68643 -198.11427 0 2007300 -198.11689 -198.11689 2.4744702 -10.994728 8.9240441 9.4940941 -198.11689 0 2007400 -198.11705 -198.11705 3.0013468 5.1658124 -5.0927969 8.931025 -198.11705 0 2007500 -198.1171 -198.1171 -1.6700454 -1.3529701 -0.30596119 -3.351205 -198.1171 0 2007600 -198.11711 -198.11711 -0.16209472 0.1552874 -1.9983757 1.3568042 -198.11711 0 2007700 -198.11711 -198.11711 -0.029238146 -0.05219226 -0.054032368 0.018510191 -198.11711 0 2007800 -198.11711 -198.11711 -0.0039434268 0.0089739999 -0.011417797 -0.009386483 -198.11711 0 2007900 -198.11711 -198.11711 -0.00084147222 -0.0010355649 -0.0010889969 -0.00039985481 -198.11711 0 2007968 -198.11711 -198.11711 -2.7679962e-05 -1.3424464e-05 -1.2306961e-05 -5.7308461e-05 -198.11711 0 Loop time of 13.169 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 = -198.114268703 -198.117113538 -198.117113538 Force two-norm initial, final = 0.58642 2.98064e-07 Force max component initial, final = 0.557494 1.8399e-07 Final line search alpha, max atom move = 1 1.8399e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 80.48 Neigh | 1.4699 | 1.4699 | 1.4699 | 0.0 | 11.16 Comm | 0.33268 | 0.33268 | 0.33268 | 0.0 | 2.53 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.01 Other | | 0.7662 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23452 ave 23452 max 23452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23452 Ave neighs/atom = 202.172 Neighbor list builds = 316 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007968 -198.18208 -198.18208 -28.714419 5.8988995 54.955695 -146.99785 -198.18208 0 2008000 -198.18395 -198.18395 11.48449 11.927837 12.897931 9.6277004 -198.18395 0 2008100 -198.18415 -198.18415 -2.5962768 -2.7517401 -1.6451732 -3.391917 -198.18415 0 2008200 -198.18418 -198.18418 -0.024900894 -1.0011923 0.26582883 0.66066076 -198.18418 0 2008300 -198.18419 -198.18419 -0.028421217 0.20480033 0.30411639 -0.59418037 -198.18419 0 2008400 -198.18419 -198.18419 0.019599626 0.13172382 -0.010580968 -0.062343972 -198.18419 0 2008500 -198.18419 -198.18419 0.01867969 0.10173396 -0.048658243 0.0029633545 -198.18419 0 2008600 -198.18419 -198.18419 0.062100442 0.13404683 0.12227516 -0.07002066 -198.18419 0 2008700 -198.18419 -198.18419 -0.201293 -0.30539547 -0.057052709 -0.24143082 -198.18419 0 2008800 -198.18419 -198.18419 -0.0010904723 -0.00036200172 -0.0024632914 -0.00044612376 -198.18419 0 2008900 -198.18419 -198.18419 -1.2381345e-05 2.437189e-05 -1.5805282e-05 -4.5710645e-05 -198.18419 0 2009000 -198.18419 -198.18419 -1.2216603e-06 -1.0822926e-05 1.1707795e-05 -4.5498504e-06 -198.18419 0 2009035 -198.18419 -198.18419 2.5973406e-05 1.8985166e-05 2.1061463e-05 3.7873588e-05 -198.18419 0 Loop time of 18.7378 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182080847 -198.184188641 -198.184188641 Force two-norm initial, final = 0.51362 1.52082e-07 Force max component initial, final = 0.471703 1.21563e-07 Final line search alpha, max atom move = 1 1.21563e-07 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.184 | 16.184 | 16.184 | 0.0 | 86.37 Neigh | 1.1054 | 1.1054 | 1.1054 | 0.0 | 5.90 Comm | 0.45977 | 0.45977 | 0.45977 | 0.0 | 2.45 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.01 Other | | 0.9856 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23433 ave 23433 max 23433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23433 Ave neighs/atom = 202.009 Neighbor list builds = 236 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009035 -198.23559 -198.23559 -22.478713 -15.885254 63.447928 -114.99881 -198.23559 0 2009100 -198.23685 -198.23685 -10.596886 -3.2605525 -6.2447051 -22.2854 -198.23685 0 2009200 -198.23691 -198.23691 -0.46836124 2.3326525 -0.32635602 -3.4113802 -198.23691 0 2009300 -198.23693 -198.23693 0.92548498 2.0702016 1.5369931 -0.83073978 -198.23693 0 2009400 -198.23693 -198.23693 0.00096675852 0.034312818 0.0054894281 -0.036901971 -198.23693 0 2009500 -198.23693 -198.23693 -0.043489954 -0.04038068 -0.0035941306 -0.086495051 -198.23693 0 2009600 -198.23693 -198.23693 -0.00074368455 -0.001739562 0.0014964989 -0.0019879905 -198.23693 0 2009688 -198.23693 -198.23693 0.00046736023 0.0023668743 -0.003012163 0.0020473694 -198.23693 0 Loop time of 12.1424 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 = -198.235592247 -198.236932143 -198.236932143 Force two-norm initial, final = 0.431662 1.41407e-05 Force max component initial, final = 0.36895 9.66013e-06 Final line search alpha, max atom move = 1 9.66013e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.988 | 9.988 | 9.988 | 0.0 | 82.26 Neigh | 1.3135 | 1.3135 | 1.3135 | 0.0 | 10.82 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 1.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.017756 | 0.017756 | 0.017756 | 0.0 | 0.15 Other | | 0.6332 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23289 ave 23289 max 23289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23289 Ave neighs/atom = 200.767 Neighbor list builds = 272 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009688 -198.27268 -198.27268 -3.4682527 -32.325505 88.677473 -66.756726 -198.27268 0 2009700 -198.27315 -198.27315 -17.57129 -24.301684 2.3077628 -30.71995 -198.27315 0 2009800 -198.27329 -198.27329 -0.27264114 0.26403468 -0.23566253 -0.84629555 -198.27329 0 2009900 -198.2733 -198.2733 -0.48231292 -1.0125574 -0.42004512 -0.014336214 -198.2733 0 2010000 -198.2733 -198.2733 0.52843662 0.89584924 0.16728008 0.52218054 -198.2733 0 2010100 -198.2733 -198.2733 -0.052271095 -0.03483631 -0.087962884 -0.034014091 -198.2733 0 2010200 -198.2733 -198.2733 -0.0028185105 -0.00083932891 -0.0038846696 -0.003731533 -198.2733 0 2010300 -198.2733 -198.2733 -0.00032919943 -0.00067851456 0.00056762688 -0.0008767106 -198.2733 0 2010400 -198.2733 -198.2733 1.0152282e-05 1.0080571e-05 9.9801291e-06 1.0396147e-05 -198.2733 0 2010500 -198.2733 -198.2733 -1.7939962e-07 1.8444804e-07 -8.7349762e-08 -6.3529714e-07 -198.2733 0 2010600 -198.2733 -198.2733 1.5910621e-07 2.5452718e-07 1.8092956e-07 4.1861908e-08 -198.2733 0 2010700 -198.2733 -198.2733 5.162588e-09 8.4751151e-10 -2.1405545e-08 3.6045797e-08 -198.2733 0 2010800 -198.2733 -198.2733 1.257771e-10 -1.4251925e-09 3.681323e-09 -1.8787992e-09 -198.2733 0 2010896 -198.2733 -198.2733 3.2556774e-10 1.8370247e-10 3.5229281e-10 4.4070793e-10 -198.2733 0 Loop time of 20.2258 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272683526 -198.273297336 -198.273297336 Force two-norm initial, final = 0.374615 3.22381e-12 Force max component initial, final = 0.284462 1.41399e-12 Final line search alpha, max atom move = 1 1.41399e-12 Iterations, force evaluations = 1208 2415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 89.91 Neigh | 0.33628 | 0.33628 | 0.33628 | 0.0 | 1.66 Comm | 0.47432 | 0.47432 | 0.47432 | 0.0 | 2.35 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0027897 | 0.0027897 | 0.0027897 | 0.0 | 0.01 Other | | 1.227 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23081 ave 23081 max 23081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23081 Ave neighs/atom = 198.974 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 : 2010896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010896 -198.29277 -198.29277 3.586906 -51.91725 92.953085 -30.275117 -198.29277 0 2010900 -198.29286 -198.29286 7.8700891 -3.7811929 19.397167 7.9942936 -198.29286 0 2011000 -198.29298 -198.29298 -0.11386382 0.91526668 -0.066497235 -1.1903609 -198.29298 0 2011100 -198.29298 -198.29298 0.12949715 0.26534441 0.073257983 0.049889057 -198.29298 0 2011200 -198.29298 -198.29298 0.0029134078 0.005240512 0.0034054717 9.4239748e-05 -198.29298 0 2011300 -198.29298 -198.29298 -1.353669e-06 -3.2630822e-05 -0.00031879612 0.00034736594 -198.29298 0 2011400 -198.29298 -198.29298 -2.691498e-06 3.052024e-07 -2.2972817e-06 -6.0824148e-06 -198.29298 0 2011500 -198.29298 -198.29298 -1.8423922e-06 -4.8332189e-06 -6.6694717e-07 -2.7010487e-08 -198.29298 0 2011600 -198.29298 -198.29298 -1.0617414e-07 -2.1588827e-07 -1.2903141e-06 1.1876799e-06 -198.29298 0 2011700 -198.29298 -198.29298 3.4571072e-09 3.1889443e-08 -3.5045479e-08 1.3527358e-08 -198.29298 0 2011800 -198.29298 -198.29298 -2.7872024e-09 -8.2613083e-09 9.8690585e-09 -9.9693574e-09 -198.29298 0 2011810 -198.29298 -198.29298 -6.7926568e-09 -3.7373805e-09 -1.2540745e-08 -4.0998444e-09 -198.29298 0 Loop time of 15.1821 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292765981 -198.292979626 -198.292979626 Force two-norm initial, final = 0.356145 4.58972e-11 Force max component initial, final = 0.298171 4.02126e-11 Final line search alpha, max atom move = 1 4.02126e-11 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 90.51 Neigh | 0.23098 | 0.23098 | 0.23098 | 0.0 | 1.52 Comm | 0.30919 | 0.30919 | 0.30919 | 0.0 | 2.04 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.14 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 0.8785 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23073 ave 23073 max 23073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23073 Ave neighs/atom = 198.905 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 : 2011810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011810 -198.29713 -198.29713 -1.8376543 -72.684816 76.115757 -8.9439033 -198.29713 0 2011900 -198.29723 -198.29723 -0.084454428 -0.17163612 0.14398703 -0.22571419 -198.29723 0 2012000 -198.29723 -198.29723 -0.095117322 -0.20132142 -0.078516326 -0.0055142212 -198.29723 0 2012100 -198.29723 -198.29723 -0.0067872735 -0.0094750753 -0.0074656296 -0.0034211155 -198.29723 0 2012200 -198.29723 -198.29723 0.00063485845 0.01532257 -0.015965642 0.0025476466 -198.29723 0 2012300 -198.29723 -198.29723 0.00091888056 0.00099998044 0.0012053244 0.00055133683 -198.29723 0 2012400 -198.29723 -198.29723 4.6908414e-06 2.6176272e-06 5.1267652e-06 6.3281318e-06 -198.29723 0 2012500 -198.29723 -198.29723 1.8474626e-09 1.5249338e-08 -9.1898287e-09 -5.1712148e-10 -198.29723 0 2012600 -198.29723 -198.29723 2.5701298e-08 3.1860668e-08 1.8477595e-08 2.6765631e-08 -198.29723 0 2012700 -198.29723 -198.29723 -4.1933574e-10 3.9079249e-09 -1.8230774e-09 -3.3428547e-09 -198.29723 0 2012762 -198.29723 -198.29723 -1.5725402e-09 1.716265e-08 7.7079811e-09 -2.9588252e-08 -198.29723 0 Loop time of 15.671 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297126713 -198.297227682 -198.297227682 Force two-norm initial, final = 0.338938 1.21848e-10 Force max component initial, final = 0.244166 9.49131e-11 Final line search alpha, max atom move = 1 9.49131e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.318 | 14.318 | 14.318 | 0.0 | 91.37 Neigh | 0.13672 | 0.13672 | 0.13672 | 0.0 | 0.87 Comm | 0.2559 | 0.2559 | 0.2559 | 0.0 | 1.63 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.01 Other | | 0.958 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 2012762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012762 -198.28883 -198.28883 3.5674414 -83.243213 75.399628 18.545909 -198.28883 0 2012800 -198.28896 -198.28896 0.3976802 0.3136898 0.56967793 0.30967288 -198.28896 0 2012900 -198.28896 -198.28896 -0.26565246 -0.095452328 -0.2560088 -0.44549624 -198.28896 0 2013000 -198.28896 -198.28896 -0.042720732 -0.036351535 -0.060313388 -0.031497271 -198.28896 0 2013100 -198.28896 -198.28896 -0.063447714 -0.14304606 -0.090375632 0.043078545 -198.28896 0 2013200 -198.28896 -198.28896 -0.001120308 -0.0013381825 -0.0012772354 -0.0007455061 -198.28896 0 2013300 -198.28896 -198.28896 -3.1573945e-07 -3.952828e-07 -2.7016805e-06 2.1497449e-06 -198.28896 0 2013400 -198.28896 -198.28896 -3.1693986e-08 -4.2936972e-08 -3.076085e-08 -2.1384135e-08 -198.28896 0 2013413 -198.28896 -198.28896 6.0107133e-09 3.5159573e-08 -1.8275692e-08 1.1482591e-09 -198.28896 0 Loop time of 10.6914 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.288831669 -198.288962579 -198.288962579 Force two-norm initial, final = 0.365405 1.30617e-10 Force max component initial, final = 0.267017 1.12826e-10 Final line search alpha, max atom move = 1 1.12826e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7918 | 9.7918 | 9.7918 | 0.0 | 91.59 Neigh | 0.048018 | 0.048018 | 0.048018 | 0.0 | 0.45 Comm | 0.20397 | 0.20397 | 0.20397 | 0.0 | 1.91 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.01 Other | | 0.6461 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 Neighbor list builds = 14 Dangerous builds = 7 All done Total wall time: 9:42:07 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 Created orthogonal box = (0 0 0) to (6.87923 3.97172 188.088) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.17231 7.94345 9.7287 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.64669 -197.64669 274.88392 -347.45003 -347.45003 1519.5518 -197.64669 0 100 -197.88399 -197.88399 -0.47958129 -5.3685778 5.4526467 -1.5228127 -197.88399 0 200 -197.88636 -197.88636 -0.57917738 15.077441 6.1725256 -22.987498 -197.88636 0 300 -197.88807 -197.88807 2.5077049 5.013995 -1.0475048 3.5566244 -197.88807 0 400 -197.88833 -197.88833 -0.74713942 -1.6593885 -0.44857974 -0.13344999 -197.88833 0 500 -198.01414 -198.01414 -88.826072 -215.7605 -154.41889 103.70117 -198.01414 0 600 -198.12463 -198.12463 178.19362 490.30307 -37.739119 82.016914 -198.12463 0 700 -198.22493 -198.22493 -128.33434 -185.51364 -68.005745 -131.48362 -198.22493 0 800 -198.26307 -198.26307 -49.236744 17.033946 40.125237 -204.86942 -198.26307 0 900 -198.27992 -198.27992 -30.221797 -24.929588 -37.522774 -28.213027 -198.27992 0 1000 -198.28692 -198.28692 31.381692 40.258442 63.360458 -9.4738245 -198.28692 0 1100 -198.2905 -198.2905 -17.552664 21.995918 -38.231658 -36.422251 -198.2905 0 1200 -198.29662 -198.29662 -28.220836 -16.260978 32.74803 -101.14956 -198.29662 0 1300 -198.3018 -198.3018 28.998381 40.958285 3.3873219 42.649535 -198.3018 0 1400 -198.30326 -198.30326 -6.5828318 6.0970281 -28.231573 2.386049 -198.30326 0 1500 -198.30387 -198.30387 -1.0623722 -3.0094599 0.13569777 -0.31335447 -198.30387 0 1600 -198.30419 -198.30419 22.209776 20.238981 23.192226 23.19812 -198.30419 0 1700 -198.30492 -198.30492 -7.3957597 -10.73264 -10.139676 -1.3149629 -198.30492 0 1800 -198.30512 -198.30512 -0.81274393 -2.0609733 -0.38149077 0.0042322829 -198.30512 0 1900 -198.30516 -198.30516 -2.189474 1.2049635 -2.3743858 -5.3989998 -198.30516 0 2000 -198.30524 -198.30524 5.8162162 5.9923197 2.7409457 8.7153831 -198.30524 0 2100 -198.30527 -198.30527 -0.97539458 -0.43905914 -0.91359286 -1.5735317 -198.30527 0 2200 -198.30532 -198.30532 -0.086709244 -1.0848407 0.083574704 0.74113822 -198.30532 0 2300 -198.30532 -198.30532 -1.7732634 -2.3138713 -3.046827 0.040908008 -198.30532 0 2400 -198.30533 -198.30533 -1.3983881 -2.0635197 -1.6893354 -0.44230918 -198.30533 0 2500 -198.30534 -198.30534 -0.021372935 1.773086 -0.14852723 -1.6886775 -198.30534 0 2600 -198.30535 -198.30535 0.12988128 0.61881903 1.1132893 -1.3424645 -198.30535 0 2700 -198.30536 -198.30536 0.059133332 1.2086108 0.21972911 -1.2509399 -198.30536 0 2800 -198.30537 -198.30537 -1.5003839 -2.9296772 -1.9861543 0.4146798 -198.30537 0 2900 -198.30538 -198.30538 0.7237634 1.4750679 0.57255216 0.12367019 -198.30538 0 3000 -198.30538 -198.30538 -0.7708454 -0.83495549 -0.42473613 -1.0528446 -198.30538 0 3100 -198.30539 -198.30539 0.035286557 0.88345474 1.1794653 -1.9570603 -198.30539 0 3200 -198.3054 -198.3054 0.75360727 0.27656263 0.44164697 1.5426122 -198.3054 0 3300 -198.3054 -198.3054 0.3010548 -0.075734505 -0.0018746901 0.98077359 -198.3054 0 3400 -198.3054 -198.3054 0.23444847 -0.021512185 0.048650517 0.67620707 -198.3054 0 3500 -198.3054 -198.3054 0.69151135 0.91112529 0.756409 0.40699975 -198.3054 0 3600 -198.3054 -198.3054 -0.67187249 -0.38388235 -1.1950352 -0.43669991 -198.3054 0 3700 -198.3054 -198.3054 0.12700266 0.09740735 0.082625596 0.20097505 -198.3054 0 3800 -198.3054 -198.3054 0.10218402 -0.11196273 0.16145851 0.25705629 -198.3054 0 3900 -198.30541 -198.30541 -0.07266609 -0.082009355 -0.0020915507 -0.13389737 -198.30541 0 4000 -198.30541 -198.30541 -0.0030856633 -0.0025860018 -0.0038590458 -0.0028119422 -198.30541 0 4100 -198.30541 -198.30541 -0.034344949 -0.060387334 0.017426258 -0.060073771 -198.30541 0 4200 -198.30541 -198.30541 0.068258429 0.19179833 0.048482709 -0.035505749 -198.30541 0 4300 -198.30541 -198.30541 -0.066996089 -0.2028645 -0.097102336 0.098978569 -198.30541 0 4400 -198.30541 -198.30541 0.043246589 0.067444985 0.017685431 0.04460935 -198.30541 0 4500 -198.30541 -198.30541 0.053426807 -0.13534876 0.22324369 0.072385486 -198.30541 0 4600 -198.30541 -198.30541 0.00052888805 0.01443069 0.0089312572 -0.021775283 -198.30541 0 4700 -198.30541 -198.30541 0.016604729 0.039121359 0.0082621895 0.0024306397 -198.30541 0 4800 -198.30541 -198.30541 0.001794935 -0.016401908 0.0045794382 0.017207275 -198.30541 0 4900 -198.30541 -198.30541 0.00091112315 0.011061398 -0.002194742 -0.0061332867 -198.30541 0 5000 -198.30541 -198.30541 0.010662734 0.0094001396 0.013060293 0.0095277684 -198.30541 0 5002 -198.30541 -198.30541 5.4117749e-05 -0.00039269427 -0.00032108374 0.00087613126 -198.30541 0 Loop time of 95.0509 on 1 procs for 5002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.646690418 -198.305406887 -198.305406887 Force two-norm initial, final = 5.33074 4.68239e-06 Force max component initial, final = 4.874 2.80907e-06 Final line search alpha, max atom move = 1 2.80907e-06 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.336 | 76.336 | 76.336 | 0.0 | 80.31 Neigh | 12.407 | 12.407 | 12.407 | 0.0 | 13.05 Comm | 2.4073 | 2.4073 | 2.4073 | 0.0 | 2.53 Output | 0.022219 | 0.022219 | 0.022219 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.878 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 2621 Dangerous builds = 1842 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -197.6432 -197.6432 326.51636 472.91506 -1029.3983 1536.0323 -197.6432 0 5100 -198.16226 -198.16226 230.07923 244.95679 36.659909 408.62099 -198.16226 0 5200 -198.24435 -198.24435 -73.548617 -33.62667 -116.09437 -70.924812 -198.24435 0 5300 -198.28185 -198.28185 -18.144517 4.3693333 64.53187 -123.33475 -198.28185 0 5400 -198.29275 -198.29275 7.2166669 -11.81672 11.636768 21.829953 -198.29275 0 5500 -198.29549 -198.29549 -11.903987 -7.3521978 2.641944 -31.001708 -198.29549 0 5600 -198.29594 -198.29594 -7.839643 -15.02399 -13.690533 5.1955939 -198.29594 0 5700 -198.29616 -198.29616 -9.1739616 -14.394313 -14.527244 1.3996718 -198.29616 0 5800 -198.29697 -198.29697 8.1563658 5.8931901 5.4811636 13.094744 -198.29697 0 5900 -198.29717 -198.29717 1.8341624 3.6683327 4.6384042 -2.8042497 -198.29717 0 6000 -198.29733 -198.29733 2.1964352 -1.3507714 8.3520922 -0.41201523 -198.29733 0 6100 -198.29742 -198.29742 0.50121528 -1.7123908 5.302922 -2.0868854 -198.29742 0 6200 -198.29745 -198.29745 -0.30395446 0.20109742 -0.044654399 -1.0683064 -198.29745 0 6300 -198.29749 -198.29749 3.1542769 5.0758373 2.6389899 1.7480035 -198.29749 0 6400 -198.29751 -198.29751 -1.5811658 -2.7526007 -3.7744384 1.7835418 -198.29751 0 6500 -198.29752 -198.29752 0.11224992 0.61374983 0.69125189 -0.96825196 -198.29752 0 6600 -198.29752 -198.29752 0.452812 0.91594806 0.61298609 -0.17049815 -198.29752 0 6700 -198.29753 -198.29753 0.1288604 0.39755574 0.059210032 -0.070184566 -198.29753 0 6800 -198.29753 -198.29753 0.0060332526 0.095224403 0.16786729 -0.24499194 -198.29753 0 6900 -198.29753 -198.29753 -0.069084525 -0.55487461 -0.027157381 0.37477842 -198.29753 0 7000 -198.29753 -198.29753 0.022268231 0.49419128 -0.034666251 -0.39272034 -198.29753 0 7100 -198.29754 -198.29754 -0.004687381 0.01447618 -0.041083 0.012544677 -198.29754 0 7200 -198.29754 -198.29754 0.00021860423 -0.011472713 -0.00124022 0.013368746 -198.29754 0 7300 -198.29754 -198.29754 0.0069779918 0.0044201537 -0.0044999075 0.021013729 -198.29754 0 7400 -198.29754 -198.29754 -0.00069692367 0.0012968863 -0.0039797946 0.00059213734 -198.29754 0 7500 -198.29754 -198.29754 -0.00044076152 -0.00052026532 -0.0006053179 -0.00019670134 -198.29754 0 7600 -198.29754 -198.29754 1.6516386e-05 -0.00043948101 -0.00016278971 0.00065181987 -198.29754 0 7700 -198.29754 -198.29754 1.3084265e-06 4.3812375e-07 1.0010758e-06 2.4860801e-06 -198.29754 0 7800 -198.29754 -198.29754 4.8131899e-06 -8.993449e-06 4.5889408e-05 -2.2456389e-05 -198.29754 0 7900 -198.29754 -198.29754 -2.3655611e-08 -2.0809779e-06 -2.3888596e-06 4.3988707e-06 -198.29754 0 8000 -198.29754 -198.29754 -6.2730185e-07 -2.8315963e-07 -9.21501e-07 -6.7724492e-07 -198.29754 0 8100 -198.29754 -198.29754 -5.9716358e-09 9.407374e-09 -6.100338e-09 -2.1221943e-08 -198.29754 0 8200 -198.29754 -198.29754 -2.4089702e-09 1.2852906e-07 -1.587584e-07 2.3002426e-08 -198.29754 0 8216 -198.29754 -198.29754 -6.1419289e-09 -8.1733369e-09 -4.735004e-09 -5.5174459e-09 -198.29754 0 Loop time of 60.0991 on 1 procs for 3214 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643201497 -198.297535355 -198.297535355 Force two-norm initial, final = 6.28335 6.75399e-11 Force max component initial, final = 4.92437 2.61235e-11 Final line search alpha, max atom move = 1 2.61235e-11 Iterations, force evaluations = 3214 6424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.765 | 48.765 | 48.765 | 0.0 | 81.14 Neigh | 6.8163 | 6.8163 | 6.8163 | 0.0 | 11.34 Comm | 1.6468 | 1.6468 | 1.6468 | 0.0 | 2.74 Output | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.87 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 1469 Dangerous builds = 1097 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8216 -198.29735 -198.29735 0.084576709 -12.614243 12.474082 0.39389159 -198.29735 0 8300 -198.29735 -198.29735 -0.0037512167 0.0002037748 -0.010205575 -0.0012518494 -198.29735 0 8400 -198.29735 -198.29735 -0.010573182 -0.016756911 -0.038995057 0.024032422 -198.29735 0 8500 -198.29735 -198.29735 0.0017427016 0.0008082613 0.0031667446 0.0012530987 -198.29735 0 8566 -198.29735 -198.29735 -0.00060314897 -0.0017240115 -0.001554058 0.0014686226 -198.29735 0 Loop time of 5.69917 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29734988 -198.29735241 -198.29735241 Force two-norm initial, final = 0.0569296 9.00972e-06 Force max component initial, final = 0.0404637 5.53057e-06 Final line search alpha, max atom move = 1 5.53057e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2162 | 5.2162 | 5.2162 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058076 | 0.058076 | 0.058076 | 0.0 | 1.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.01 Other | | 0.424 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 8566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8566 -198.29688 -198.29688 -5.8511895 -24.946021 12.443961 -5.0515085 -198.29688 0 8600 -198.29688 -198.29688 -0.089442966 -0.14708733 -0.11602548 -0.0052160894 -198.29688 0 8700 -198.29688 -198.29688 0.0058910792 0.0024173452 0.067571228 -0.052315336 -198.29688 0 8800 -198.29689 -198.29689 0.19322698 0.25783063 0.26377274 0.058077566 -198.29689 0 8900 -198.29689 -198.29689 0.044049827 0.075958269 0.043157691 0.013033522 -198.29689 0 9000 -198.29689 -198.29689 0.038590913 0.038533969 0.036820435 0.040418336 -198.29689 0 9100 -198.29689 -198.29689 0.0013500017 0.0013776944 0.00089495274 0.0017773581 -198.29689 0 9169 -198.29689 -198.29689 0.00057600546 -0.0015948921 0.001634255 0.0016886534 -198.29689 0 Loop time of 9.85169 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 = -198.296877809 -198.296885219 -198.296885219 Force two-norm initial, final = 0.0908947 9.12022e-06 Force max component initial, final = 0.0800214 5.41669e-06 Final line search alpha, max atom move = 1 5.41669e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0576 | 9.0576 | 9.0576 | 0.0 | 91.94 Neigh | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.02 Comm | 0.16014 | 0.16014 | 0.16014 | 0.0 | 1.63 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.18 Other | | 0.6146 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 9169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9169 -198.2961 -198.2961 0.31765245 -13.25383 12.42267 1.7841174 -198.2961 0 9200 -198.2961 -198.2961 0.042261911 0.075556102 -0.0089603804 0.060190011 -198.2961 0 9300 -198.2961 -198.2961 0.0275746 0.046122237 0.050000549 -0.013398987 -198.2961 0 9400 -198.2961 -198.2961 0.023605634 -0.024005148 0.06256163 0.032260421 -198.2961 0 9500 -198.2961 -198.2961 0.012188025 0.0042859056 0.0010514369 0.031226733 -198.2961 0 9600 -198.2961 -198.2961 0.004119743 0.022038142 -0.0073403526 -0.0023385606 -198.2961 0 9700 -198.2961 -198.2961 5.7742602e-06 6.4167636e-06 7.6718618e-06 3.2341551e-06 -198.2961 0 9800 -198.2961 -198.2961 3.5979391e-08 2.1400442e-07 2.0890509e-07 -3.1497134e-07 -198.2961 0 9900 -198.2961 -198.2961 -3.3906769e-09 -2.0064032e-09 -5.1774075e-10 -7.6478867e-09 -198.2961 0 10000 -198.2961 -198.2961 3.8721841e-10 1.305995e-10 -1.318058e-10 1.1628615e-09 -198.2961 0 10035 -198.2961 -198.2961 -1.9145766e-10 -1.713293e-10 5.7499349e-11 -4.6054302e-10 -198.2961 0 Loop time of 14.1203 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29610003 -198.296102937 -198.296102937 Force two-norm initial, final = 0.0585691 2.3041e-12 Force max component initial, final = 0.0425139 1.47726e-12 Final line search alpha, max atom move = 1 1.47726e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.194 | 13.194 | 13.194 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29503 | 0.29503 | 0.29503 | 0.0 | 2.09 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 0.6291 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 10035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10035 -198.29499 -198.29499 0.46411505 -13.451474 12.364918 2.4789011 -198.29499 0 10100 -198.29499 -198.29499 0.0065570245 -0.002231217 0.030658451 -0.008756161 -198.29499 0 10200 -198.29499 -198.29499 0.012556439 0.011922821 -0.011544461 0.037290959 -198.29499 0 10300 -198.29499 -198.29499 -0.0019160108 -8.8071688e-05 -0.0052414475 -0.00041851322 -198.29499 0 10400 -198.29499 -198.29499 1.4500569e-05 1.4226608e-05 1.1517201e-05 1.7757899e-05 -198.29499 0 10500 -198.29499 -198.29499 1.0750416e-08 1.9096988e-08 9.6040793e-09 3.5501816e-09 -198.29499 0 10576 -198.29499 -198.29499 1.3777548e-09 1.8312154e-09 1.6985143e-09 6.0353478e-10 -198.29499 0 Loop time of 8.83769 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.294991558 -198.294994769 -198.294994769 Force two-norm initial, final = 0.0591757 1.17509e-11 Force max component initial, final = 0.043148 5.87432e-12 Final line search alpha, max atom move = 1 5.87432e-12 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3356 | 8.3356 | 8.3356 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083811 | 0.083811 | 0.083811 | 0.0 | 0.95 Output | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.23 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.01 Other | | 0.3965 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 10576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10576 -198.29357 -198.29357 0.60468099 -13.622071 12.295089 3.1410246 -198.29357 0 10600 -198.29358 -198.29358 0.065596008 -0.35514172 -0.20594652 0.75787627 -198.29358 0 10700 -198.29358 -198.29358 0.010185196 0.013140499 -0.002470962 0.01988605 -198.29358 0 10747 -198.29358 -198.29358 -0.0083826649 -0.006746315 -0.0022159344 -0.016185745 -198.29358 0 Loop time of 2.81318 on 1 procs for 171 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.293572808 -198.293576388 -198.293576388 Force two-norm initial, final = 0.0597626 5.97068e-05 Force max component initial, final = 0.0436953 5.19184e-05 Final line search alpha, max atom move = 1 5.19184e-05 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5848 | 2.5848 | 2.5848 | 0.0 | 91.88 Neigh | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.06 Comm | 0.008729 | 0.008729 | 0.008729 | 0.0 | 0.31 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Other | | 0.2176 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 198.931 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 : 10747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10747 -198.29186 -198.29186 0.73019815 -13.770603 12.209451 3.7517467 -198.29186 0 10800 -198.29186 -198.29186 0.014128316 0.15268901 -0.029799528 -0.080504531 -198.29186 0 10900 -198.29186 -198.29186 -0.0088325364 0.030770375 -0.086140274 0.02887229 -198.29186 0 11000 -198.29186 -198.29186 0.0044771059 -0.037882735 -0.0016594488 0.052973501 -198.29186 0 11100 -198.29186 -198.29186 -0.0010180371 -0.0067671259 0.0064997427 -0.0027867281 -198.29186 0 11200 -198.29186 -198.29186 -2.6113839e-06 -2.7335684e-06 -2.3668844e-06 -2.733699e-06 -198.29186 0 11225 -198.29186 -198.29186 4.5957009e-08 -9.7627795e-08 -1.2462406e-07 3.6012289e-07 -198.29186 0 Loop time of 7.85953 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.291859906 -198.291863907 -198.291863907 Force two-norm initial, final = 0.0603088 2.41693e-09 Force max component initial, final = 0.0441719 1.15516e-09 Final line search alpha, max atom move = 1 1.15516e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2448 | 7.2448 | 7.2448 | 0.0 | 92.18 Neigh | 0.023574 | 0.023574 | 0.023574 | 0.0 | 0.30 Comm | 0.2029 | 0.2029 | 0.2029 | 0.0 | 2.58 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.387 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 11225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -198.28987 -198.28987 0.86565224 -13.876968 12.115016 4.3589079 -198.28987 0 11300 -198.28987 -198.28987 -0.017295419 0.0043478334 -0.010561097 -0.045672994 -198.28987 0 11400 -198.28987 -198.28987 -0.0074077122 -0.01591684 -0.012175258 0.0058689613 -198.28987 0 11500 -198.28987 -198.28987 -0.00073103109 0.00072538766 -0.0019433314 -0.00097514957 -198.28987 0 11600 -198.28987 -198.28987 -1.2662764e-05 -1.1837468e-05 -1.1967323e-05 -1.4183501e-05 -198.28987 0 11700 -198.28987 -198.28987 2.7686322e-09 -3.0630105e-09 2.6186726e-08 -1.4817819e-08 -198.28987 0 11800 -198.28987 -198.28987 5.9202724e-09 4.3440192e-09 7.1906791e-09 6.2261188e-09 -198.28987 0 11813 -198.28987 -198.28987 -1.1087552e-10 -4.5547694e-10 -9.2482916e-10 1.0476795e-09 -198.28987 0 Loop time of 9.67326 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28986934 -198.289873793 -198.289873793 Force two-norm initial, final = 0.0608001 2.21459e-11 Force max component initial, final = 0.0445133 4.15172e-12 Final line search alpha, max atom move = 1 4.15172e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9626 | 8.9626 | 8.9626 | 0.0 | 92.65 Neigh | 0.0032282 | 0.0032282 | 0.0032282 | 0.0 | 0.03 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 1.52 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.01 Other | | 0.5587 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 11813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11813 -198.28762 -198.28762 0.98576132 -13.961309 12.005216 4.913377 -198.28762 0 11900 -198.28762 -198.28762 0.37185093 0.25361122 0.31681275 0.54512884 -198.28762 0 12000 -198.28762 -198.28762 -0.015958523 -0.018197653 -0.019583571 -0.010094346 -198.28762 0 12100 -198.28762 -198.28762 -0.0021088602 0.0081057662 0.00062411292 -0.01505646 -198.28762 0 12200 -198.28762 -198.28762 0.0049764876 0.0062269808 0.0039301642 0.0047723179 -198.28762 0 12300 -198.28762 -198.28762 3.8539963e-05 0.00027957247 -0.00024615241 8.2199825e-05 -198.28762 0 12400 -198.28762 -198.28762 1.3607675e-08 6.7227506e-08 2.8683566e-08 -5.5088047e-08 -198.28762 0 12445 -198.28762 -198.28762 -8.2295214e-10 9.1556289e-09 -8.3943838e-09 -3.2301014e-09 -198.28762 0 Loop time of 10.3815 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287617878 -198.287622806 -198.287622806 Force two-norm initial, final = 0.0612277 1.02391e-10 Force max component initial, final = 0.0447841 2.93708e-11 Final line search alpha, max atom move = 1 2.93708e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5964 | 9.5964 | 9.5964 | 0.0 | 92.44 Neigh | 0.003231 | 0.003231 | 0.003231 | 0.0 | 0.03 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 1.64 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.042048 | 0.042048 | 0.042048 | 0.0 | 0.41 Other | | 0.5694 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 12445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12445 -198.28521 -198.28521 -5.0138442 -26.118274 11.882586 -0.80584499 -198.28521 0 12500 -198.28522 -198.28522 0.58376203 0.78013686 0.76762982 0.2035194 -198.28522 0 12600 -198.28522 -198.28522 0.0073383839 -0.076191281 0.018231099 0.079975334 -198.28522 0 12700 -198.28522 -198.28522 0.10976384 0.11680455 0.12271891 0.08976807 -198.28522 0 12800 -198.28522 -198.28522 -0.0724019 -0.076073126 -0.08519314 -0.055939435 -198.28522 0 12900 -198.28522 -198.28522 0.00039058407 0.0016817121 -0.0011485136 0.00063855376 -198.28522 0 13000 -198.28522 -198.28522 -1.0624755e-05 -2.1756352e-05 2.8653354e-06 -1.2983247e-05 -198.28522 0 13100 -198.28522 -198.28522 7.990082e-09 3.1122043e-08 -2.6449603e-08 1.9297805e-08 -198.28522 0 13200 -198.28522 -198.28522 -1.1358218e-08 -3.3752476e-08 -4.99048e-09 4.668303e-09 -198.28522 0 13300 -198.28522 -198.28522 -6.8764124e-10 3.5900302e-10 -9.2594266e-10 -1.4959841e-09 -198.28522 0 13375 -198.28522 -198.28522 3.116711e-10 9.3401942e-11 6.2609369e-10 2.1551767e-10 -198.28522 0 Loop time of 15.2685 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.285211092 -198.285219934 -198.285219934 Force two-norm initial, final = 0.0921458 2.46697e-12 Force max component initial, final = 0.0837808 2.00815e-12 Final line search alpha, max atom move = 1 2.00815e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.124 | 14.124 | 14.124 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29425 | 0.29425 | 0.29425 | 0.0 | 1.93 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.15 Other | | 0.8277 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 13375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13375 -198.28259 -198.28259 1.1233125 -14.203641 11.765068 5.8085105 -198.28259 0 13400 -198.2826 -198.2826 -0.32886939 -0.6261273 -0.37268819 0.01220731 -198.2826 0 13500 -198.2826 -198.2826 0.00098722763 -0.0052408398 0.0074569118 0.00074561084 -198.2826 0 13600 -198.2826 -198.2826 0.0036661421 -0.0015214461 0.0062496586 0.0062702138 -198.2826 0 13691 -198.2826 -198.2826 0.0011463046 0.00065904058 0.0011375306 0.0016423425 -198.2826 0 Loop time of 5.24138 on 1 procs for 316 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.282590426 -198.282596296 -198.282596296 Force two-norm initial, final = 0.0621581 8.39842e-06 Force max component initial, final = 0.0455603 5.268e-06 Final line search alpha, max atom move = 1 5.268e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.821 | 4.821 | 4.821 | 0.0 | 91.98 Neigh | 0.0048692 | 0.0048692 | 0.0048692 | 0.0 | 0.09 Comm | 0.17486 | 0.17486 | 0.17486 | 0.0 | 3.34 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.01 Other | | 0.2398 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 13691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13691 -198.27976 -198.27976 1.2223476 -14.203996 11.618924 6.2521144 -198.27976 0 13700 -198.27976 -198.27976 -0.21694028 -0.08823671 0.18841949 -0.75100362 -198.27976 0 13800 -198.27976 -198.27976 -0.012392185 0.057744847 -0.00049664174 -0.094424762 -198.27976 0 13900 -198.27976 -198.27976 0.031977665 0.032305256 0.045306309 0.01832143 -198.27976 0 14000 -198.27976 -198.27976 0.012317206 0.010938733 -0.0061209549 0.032133839 -198.27976 0 14100 -198.27976 -198.27976 0.00018421768 -0.0063172453 0.0060227834 0.00084711492 -198.27976 0 14200 -198.27976 -198.27976 3.2108945e-06 1.2504563e-05 -7.7686789e-06 4.8967998e-06 -198.27976 0 14300 -198.27976 -198.27976 4.6305253e-08 -8.4216138e-08 1.9634297e-08 2.034976e-07 -198.27976 0 14400 -198.27976 -198.27976 1.1147811e-08 1.1065933e-08 1.2398153e-08 9.9793473e-09 -198.27976 0 14477 -198.27976 -198.27976 -1.5197783e-10 -6.489821e-10 -7.1427976e-10 9.0732838e-10 -198.27976 0 Loop time of 12.9312 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.279757704 -198.279764037 -198.279764037 Force two-norm initial, final = 0.0623384 5.84018e-12 Force max component initial, final = 0.0455618 2.91038e-12 Final line search alpha, max atom move = 1 2.91038e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 93.07 Neigh | 0.045391 | 0.045391 | 0.045391 | 0.0 | 0.35 Comm | 0.080556 | 0.080556 | 0.080556 | 0.0 | 0.62 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.7683 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 14477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14477 -198.27673 -198.27673 1.3118666 -14.177968 11.458612 6.6549557 -198.27673 0 14500 -198.27674 -198.27674 -0.85266443 0.99355173 -1.3174611 -2.2340839 -198.27674 0 14600 -198.27674 -198.27674 0.025638997 -0.049142154 0.047000504 0.07905864 -198.27674 0 14700 -198.27674 -198.27674 -0.0025468722 0.0091450584 -0.029001958 0.012216283 -198.27674 0 14800 -198.27674 -198.27674 -0.0014105251 -0.00031282659 -0.00083998763 -0.0030787609 -198.27674 0 14827 -198.27674 -198.27674 -2.486689e-06 -0.00025945399 -4.7344227e-05 0.00029933815 -198.27674 0 Loop time of 5.81461 on 1 procs for 350 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 = -198.276733611 -198.276740389 -198.276740389 Force two-norm initial, final = 0.0624205 1.53866e-06 Force max component initial, final = 0.0454786 9.60173e-07 Final line search alpha, max atom move = 1 9.60173e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3621 | 5.3621 | 5.3621 | 0.0 | 92.22 Neigh | 0.041704 | 0.041704 | 0.041704 | 0.0 | 0.72 Comm | 0.095302 | 0.095302 | 0.095302 | 0.0 | 1.64 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.01 Other | | 0.3145 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 14827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14827 -198.27354 -198.27354 1.3953036 -14.124227 11.287817 7.022321 -198.27354 0 14900 -198.27354 -198.27354 -0.052527674 -0.05603683 -0.0409721 -0.06057409 -198.27354 0 15000 -198.27354 -198.27354 -0.021797496 0.014084759 -0.038091207 -0.041386041 -198.27354 0 15100 -198.27354 -198.27354 -3.4529303e-06 -4.5420189e-05 0.00014560269 -0.00011054129 -198.27354 0 15200 -198.27354 -198.27354 7.1372247e-07 1.2670997e-05 -2.9228393e-06 -7.6069902e-06 -198.27354 0 15300 -198.27354 -198.27354 -7.0105252e-09 4.6519831e-08 -3.7959334e-08 -2.9592073e-08 -198.27354 0 15333 -198.27354 -198.27354 1.3603569e-09 1.0586818e-09 2.5448075e-09 4.7758136e-10 -198.27354 0 Loop time of 8.32691 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273535354 -198.273542544 -198.273542544 Force two-norm initial, final = 0.0624074 1.52406e-11 Force max component initial, final = 0.0453066 8.16269e-12 Final line search alpha, max atom move = 1 8.16269e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6521 | 7.6521 | 7.6521 | 0.0 | 91.90 Neigh | 0.026752 | 0.026752 | 0.026752 | 0.0 | 0.32 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 1.27 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.5414 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 15333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15333 -198.27018 -198.27018 1.4715448 -14.043161 11.10593 7.3518645 -198.27018 0 15400 -198.27019 -198.27019 0.12298045 0.29266435 0.3617631 -0.2854861 -198.27019 0 15500 -198.27019 -198.27019 -0.025512984 -0.047355161 -0.0027660985 -0.026417692 -198.27019 0 15600 -198.27019 -198.27019 -0.0017673319 -0.00069430663 -0.00014099647 -0.0044666925 -198.27019 0 15700 -198.27019 -198.27019 -7.4688687e-07 6.5389498e-05 -5.6694314e-05 -1.0935845e-05 -198.27019 0 15800 -198.27019 -198.27019 1.78219e-05 2.0290461e-06 1.532848e-05 3.6108175e-05 -198.27019 0 15900 -198.27019 -198.27019 3.6620021e-05 4.9154663e-05 4.3878547e-05 1.6826853e-05 -198.27019 0 16000 -198.27019 -198.27019 3.5704619e-06 2.246621e-06 -1.5576559e-06 1.0022421e-05 -198.27019 0 16100 -198.27019 -198.27019 5.1092549e-07 2.4874708e-06 -2.9040198e-06 1.9493255e-06 -198.27019 0 16200 -198.27019 -198.27019 9.4572311e-10 1.1861193e-09 -4.4791878e-10 2.0989688e-09 -198.27019 0 16205 -198.27019 -198.27019 -9.974661e-10 -9.6280212e-10 -9.6520215e-10 -1.064394e-09 -198.27019 0 Loop time of 14.2991 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.270180024 -198.270187592 -198.270187592 Force two-norm initial, final = 0.0622911 9.29372e-12 Force max component initial, final = 0.0450469 3.41426e-12 Final line search alpha, max atom move = 1 3.41426e-12 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 93.02 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 0.16 Comm | 0.22668 | 0.22668 | 0.22668 | 0.0 | 1.59 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.022254 | 0.022254 | 0.022254 | 0.0 | 0.16 Other | | 0.7247 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 16205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16205 -198.26668 -198.26668 1.5406269 -13.936063 10.913176 7.6447677 -198.26668 0 16300 -198.26669 -198.26669 0.023891837 0.019045726 -0.036613954 0.089243739 -198.26669 0 16400 -198.26669 -198.26669 0.05274111 -0.0073762882 0.094527639 0.07107198 -198.26669 0 16500 -198.26669 -198.26669 0.0071462486 0.029246235 -0.013164555 0.0053570651 -198.26669 0 16600 -198.26669 -198.26669 0.00025911189 0.00023370345 0.00025272182 0.00029091039 -198.26669 0 16684 -198.26669 -198.26669 3.2757481e-06 9.0507759e-06 7.8007306e-06 -7.0242623e-06 -198.26669 0 Loop time of 7.8779 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.266684571 -198.266692473 -198.266692473 Force two-norm initial, final = 0.0620714 5.13212e-08 Force max component initial, final = 0.0447038 2.90349e-08 Final line search alpha, max atom move = 1 2.90349e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2029 | 7.2029 | 7.2029 | 0.0 | 91.43 Neigh | 0.026739 | 0.026739 | 0.026739 | 0.0 | 0.34 Comm | 0.20723 | 0.20723 | 0.20723 | 0.0 | 2.63 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.041658 | 0.041658 | 0.041658 | 0.0 | 0.53 Other | | 0.3991 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 16684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16684 -198.26307 -198.26307 1.6026216 -13.803247 10.709999 7.9011134 -198.26307 0 16700 -198.26307 -198.26307 0.17223788 -0.40253543 0.44411659 0.47513247 -198.26307 0 16800 -198.26307 -198.26307 -0.086798557 -0.07933287 -0.066979555 -0.11408325 -198.26307 0 16900 -198.26307 -198.26307 0.015811088 0.07190033 0.033566261 -0.058033328 -198.26307 0 17000 -198.26307 -198.26307 -0.024064248 -0.028251307 -0.030765339 -0.013176097 -198.26307 0 17100 -198.26307 -198.26307 -2.6842458e-05 -0.00026608415 0.00021757193 -3.2015161e-05 -198.26307 0 17200 -198.26307 -198.26307 -4.4978474e-05 -7.3017207e-05 -6.2026695e-05 1.0847967e-07 -198.26307 0 17300 -198.26307 -198.26307 -2.0793931e-08 -3.3642825e-08 -1.9452842e-08 -9.2861268e-09 -198.26307 0 17305 -198.26307 -198.26307 -2.9969831e-10 -3.1702304e-09 -2.4495371e-09 4.7206726e-09 -198.26307 0 Loop time of 10.228 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.263065739 -198.263073929 -198.263073929 Force two-norm initial, final = 0.0617457 3.12362e-11 Force max component initial, final = 0.0442781 1.51428e-11 Final line search alpha, max atom move = 1 1.51428e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.492 | 9.492 | 9.492 | 0.0 | 92.80 Neigh | 0.025196 | 0.025196 | 0.025196 | 0.0 | 0.25 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 1.46 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.01 Other | | 0.5597 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 17305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17305 -198.25934 -198.25934 1.6576037 -13.645358 10.496769 8.1214002 -198.25934 0 17400 -198.25935 -198.25935 -0.083486028 -0.061588004 -0.10311872 -0.085751362 -198.25935 0 17500 -198.25935 -198.25935 -0.063092227 -0.07282508 -0.10870526 -0.0077463437 -198.25935 0 17600 -198.25935 -198.25935 -0.10996756 -0.10501522 -0.16693538 -0.057952079 -198.25935 0 17700 -198.25935 -198.25935 -0.032161488 -0.053180337 -0.01016143 -0.033142698 -198.25935 0 17800 -198.25935 -198.25935 -0.0013063606 -0.00054709067 -0.0020091584 -0.0013628328 -198.25935 0 17900 -198.25935 -198.25935 -4.760773e-06 -4.223522e-06 -3.6608182e-06 -6.3979788e-06 -198.25935 0 17998 -198.25935 -198.25935 -3.4588057e-07 -4.6952835e-06 1.2892722e-06 2.3683696e-06 -198.25935 0 Loop time of 11.4207 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.25934003 -198.259348455 -198.259348455 Force two-norm initial, final = 0.061313 1.75463e-08 Force max component initial, final = 0.0437721 1.50628e-08 Final line search alpha, max atom move = 1 1.50628e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 92.65 Neigh | 0.044927 | 0.044927 | 0.044927 | 0.0 | 0.39 Comm | 0.21008 | 0.21008 | 0.21008 | 0.0 | 1.84 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.5829 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 17998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17998 -198.25552 -198.25552 1.7056849 -13.463026 10.27391 8.306171 -198.25552 0 18000 -198.25553 -198.25553 0.55827542 1.5514567 0.53049309 -0.40712353 -198.25553 0 18100 -198.25553 -198.25553 -0.079330811 -0.20118485 -0.12115881 0.084351229 -198.25553 0 18200 -198.25553 -198.25553 -0.0012249036 0.00012384868 -0.0015293216 -0.002269238 -198.25553 0 18300 -198.25553 -198.25553 -0.00019048692 -0.00014706291 -0.00033396116 -9.0436679e-05 -198.25553 0 18400 -198.25553 -198.25553 4.0777724e-07 3.7110695e-07 4.1665057e-07 4.3557419e-07 -198.25553 0 18478 -198.25553 -198.25553 1.572733e-08 2.2499424e-08 1.456669e-08 1.0115874e-08 -198.25553 0 Loop time of 7.90051 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.255523657 -198.255532264 -198.255532264 Force two-norm initial, final = 0.060773 9.31353e-11 Force max component initial, final = 0.0431876 7.21802e-11 Final line search alpha, max atom move = 1 7.21802e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3052 | 7.3052 | 7.3052 | 0.0 | 92.47 Neigh | 0.026924 | 0.026924 | 0.026924 | 0.0 | 0.34 Comm | 0.18318 | 0.18318 | 0.18318 | 0.0 | 2.32 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.01 Other | | 0.384 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 18478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18478 -198.25163 -198.25163 1.7469815 -13.256929 10.041809 8.4560644 -198.25163 0 18500 -198.25164 -198.25164 -0.032088251 -0.51714458 -0.13407254 0.55495237 -198.25164 0 18600 -198.25164 -198.25164 -0.098146131 -0.097090869 -0.044314487 -0.15303304 -198.25164 0 18700 -198.25164 -198.25164 0.022431392 0.047308546 -0.092576481 0.11256211 -198.25164 0 18800 -198.25164 -198.25164 0.02317985 0.0081836452 0.082158928 -0.020803024 -198.25164 0 18900 -198.25164 -198.25164 0.0023532817 0.0042386796 0.0023314476 0.00048971804 -198.25164 0 18914 -198.25164 -198.25164 -0.00049622595 -0.0067869953 0.0032160177 0.0020822998 -198.25164 0 Loop time of 7.20799 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.251632514 -198.251641248 -198.251641248 Force two-norm initial, final = 0.0601256 2.50654e-05 Force max component initial, final = 0.0425269 2.17735e-05 Final line search alpha, max atom move = 1 2.17735e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.621 | 6.621 | 6.621 | 0.0 | 91.86 Neigh | 0.068994 | 0.068994 | 0.068994 | 0.0 | 0.96 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 1.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.01 Other | | 0.3767 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 18914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18914 -198.24768 -198.24768 1.7811292 -13.034572 9.8040826 8.5738773 -198.24768 0 19000 -198.24769 -198.24769 0.0036158432 0.069180051 -0.096836849 0.038504328 -198.24769 0 19100 -198.24769 -198.24769 -0.097313523 -0.068509109 -0.055308664 -0.1681228 -198.24769 0 19200 -198.24769 -198.24769 0.051480802 0.10092677 0.061233142 -0.0077175077 -198.24769 0 19300 -198.24769 -198.24769 -0.010561572 -0.0089993092 -0.010046575 -0.012638832 -198.24769 0 19336 -198.24769 -198.24769 -7.184903e-06 -0.00071483335 0.00076478969 -7.1511049e-05 -198.24769 0 Loop time of 6.99128 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.247682141 -198.247690944 -198.247690944 Force two-norm initial, final = 0.0593957 5.58605e-06 Force max component initial, final = 0.0418141 2.45332e-06 Final line search alpha, max atom move = 1 2.45332e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2976 | 6.2976 | 6.2976 | 0.0 | 90.08 Neigh | 0.10869 | 0.10869 | 0.10869 | 0.0 | 1.55 Comm | 0.12367 | 0.12367 | 0.12367 | 0.0 | 1.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.021213 | 0.021213 | 0.021213 | 0.0 | 0.30 Other | | 0.44 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 19336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19336 -198.24369 -198.24369 1.8097569 -12.777056 9.5522624 8.6540646 -198.24369 0 19400 -198.2437 -198.2437 0.003465033 -0.092227104 0.003674462 0.098947741 -198.2437 0 19500 -198.2437 -198.2437 -0.024477945 -0.0061781186 -0.055413197 -0.011842519 -198.2437 0 19600 -198.2437 -198.2437 -0.0061002802 -0.0031551526 -0.0086070681 -0.0065386199 -198.2437 0 19700 -198.2437 -198.2437 0.00027579107 0.0010755931 0.0007762003 -0.0010244202 -198.2437 0 19800 -198.2437 -198.2437 -4.8887829e-07 -1.1643951e-06 -9.7534359e-07 6.7310385e-07 -198.2437 0 19820 -198.2437 -198.2437 2.4401707e-08 2.2520557e-08 2.3753524e-08 2.6931041e-08 -198.2437 0 Loop time of 8.01506 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.243687689 -198.243696507 -198.243696507 Force two-norm initial, final = 0.0585154 1.7313e-10 Force max component initial, final = 0.0409884 8.63927e-11 Final line search alpha, max atom move = 1 8.63927e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.456 | 7.456 | 7.456 | 0.0 | 93.02 Neigh | 0.06676 | 0.06676 | 0.06676 | 0.0 | 0.83 Comm | 0.13899 | 0.13899 | 0.13899 | 0.0 | 1.73 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.01 Other | | 0.3521 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 19820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19820 -198.23966 -198.23966 1.8315561 -12.503332 9.294085 8.7039155 -198.23966 0 19900 -198.23967 -198.23967 0.010825464 0.0077373837 0.015674634 0.0090643758 -198.23967 0 20000 -198.23967 -198.23967 -0.0014081921 -0.0015271821 -0.001282958 -0.0014144363 -198.23967 0 20100 -198.23967 -198.23967 -2.2592853e-06 2.7045078e-05 -3.9241718e-05 5.4187835e-06 -198.23967 0 20200 -198.23967 -198.23967 -1.2537351e-08 -1.5498971e-07 2.0896889e-07 -9.1591229e-08 -198.23967 0 20252 -198.23967 -198.23967 6.974777e-09 -2.0074103e-08 -2.8425231e-08 6.9423666e-08 -198.23967 0 Loop time of 7.15929 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.239663902 -198.23967268 -198.23967268 Force two-norm initial, final = 0.0575496 2.54454e-10 Force max component initial, final = 0.0401108 2.22708e-10 Final line search alpha, max atom move = 1 2.22708e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6903 | 6.6903 | 6.6903 | 0.0 | 93.45 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 0.34 Comm | 0.042505 | 0.042505 | 0.042505 | 0.0 | 0.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.01 Other | | 0.4009 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 20252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20252 -198.23563 -198.23563 1.8471714 -12.209526 9.0290249 8.7220156 -198.23563 0 20300 -198.23563 -198.23563 0.39748533 0.16664291 0.80313426 0.22267881 -198.23563 0 20400 -198.23563 -198.23563 -0.036005333 -0.030924392 -0.021458651 -0.055632956 -198.23563 0 20500 -198.23563 -198.23563 0.00026093717 0.00012723919 0.00038170957 0.00027386276 -198.23563 0 20600 -198.23563 -198.23563 -1.8249344e-05 1.8708911e-05 2.1217457e-05 -9.4674399e-05 -198.23563 0 20700 -198.23563 -198.23563 3.9875738e-07 -7.4951715e-08 1.0382572e-06 2.3296668e-07 -198.23563 0 20800 -198.23563 -198.23563 -1.049545e-08 -1.7469323e-08 -1.5952695e-09 -1.2421757e-08 -198.23563 0 20900 -198.23563 -198.23563 -1.53895e-08 -1.4251176e-08 -1.7208721e-08 -1.4708602e-08 -198.23563 0 20948 -198.23563 -198.23563 3.5914721e-11 -4.9888857e-11 2.2258855e-11 1.3537416e-10 -198.23563 0 Loop time of 11.5114 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.235625092 -198.235633775 -198.235633775 Force two-norm initial, final = 0.0564849 8.53295e-13 Force max component initial, final = 0.0391687 4.3428e-13 Final line search alpha, max atom move = 1 4.3428e-13 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 91.33 Neigh | 0.047295 | 0.047295 | 0.047295 | 0.0 | 0.41 Comm | 0.21037 | 0.21037 | 0.21037 | 0.0 | 1.83 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.01 Other | | 0.7391 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 20948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20948 -198.23159 -198.23159 1.8567896 -11.895703 8.7567067 8.7093648 -198.23159 0 21000 -198.23159 -198.23159 -0.59332168 -0.16192228 -0.51053185 -1.1075109 -198.23159 0 21100 -198.23159 -198.23159 0.058270633 0.09881746 0.051576922 0.024417516 -198.23159 0 21200 -198.23159 -198.23159 0.0010608923 0.0028231168 0.0009761201 -0.00061656005 -198.23159 0 21300 -198.23159 -198.23159 1.2368046e-06 1.051068e-05 4.5426598e-07 -7.2545325e-06 -198.23159 0 21400 -198.23159 -198.23159 1.009021e-08 -4.7048661e-09 -2.8919805e-08 6.3895302e-08 -198.23159 0 21500 -198.23159 -198.23159 -4.4595146e-10 -1.9695444e-10 -1.9912396e-09 8.5033967e-10 -198.23159 0 21526 -198.23159 -198.23159 1.8815048e-09 2.0214575e-09 -2.6757841e-09 6.2988411e-09 -198.23159 0 Loop time of 9.55415 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 = -198.231585114 -198.231593651 -198.231593651 Force two-norm initial, final = 0.0553205 2.29193e-11 Force max component initial, final = 0.0381623 2.02069e-11 Final line search alpha, max atom move = 1 2.02069e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7797 | 8.7797 | 8.7797 | 0.0 | 91.89 Neigh | 0.047162 | 0.047162 | 0.047162 | 0.0 | 0.49 Comm | 0.16762 | 0.16762 | 0.16762 | 0.0 | 1.75 Output | 0.040967 | 0.040967 | 0.040967 | 0.0 | 0.43 Modify | 0.037879 | 0.037879 | 0.037879 | 0.0 | 0.40 Other | | 0.4809 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 21526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21526 -198.22756 -198.22756 1.8605989 -11.562648 8.4775121 8.6669323 -198.22756 0 21600 -198.22757 -198.22757 0.066171841 0.026682041 0.0065337791 0.1652997 -198.22757 0 21700 -198.22757 -198.22757 0.10944313 0.1001304 0.061433711 0.16676527 -198.22757 0 21800 -198.22757 -198.22757 0.095184927 0.11100546 0.13094867 0.043600646 -198.22757 0 21900 -198.22757 -198.22757 0.0035109586 0.0047864846 0.0035163202 0.002230071 -198.22757 0 22000 -198.22757 -198.22757 1.1361236e-06 7.3054971e-05 2.9853622e-05 -9.9500222e-05 -198.22757 0 22034 -198.22757 -198.22757 1.0364233e-06 -4.655047e-07 7.8703176e-08 3.4960715e-06 -198.22757 0 Loop time of 8.36026 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 = -198.227557354 -198.227565698 -198.227565698 Force two-norm initial, final = 0.0540591 2.33336e-08 Force max component initial, final = 0.0370943 1.12156e-08 Final line search alpha, max atom move = 1 1.12156e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6575 | 7.6575 | 7.6575 | 0.0 | 91.59 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 0.32 Comm | 0.20477 | 0.20477 | 0.20477 | 0.0 | 2.45 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.01 Other | | 0.4699 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 22034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22034 -198.22355 -198.22355 1.8587963 -11.211154 8.1918162 8.5957264 -198.22355 0 22100 -198.22356 -198.22356 -0.53678837 -0.58390854 -1.4471446 0.420688 -198.22356 0 22200 -198.22356 -198.22356 0.00072535642 0.014857813 -0.0046827246 -0.0079990189 -198.22356 0 22300 -198.22356 -198.22356 -0.02051901 -0.031645296 -0.017348337 -0.012563398 -198.22356 0 22400 -198.22356 -198.22356 0.00026108736 0.0016719584 0.0014878054 -0.0023765017 -198.22356 0 22500 -198.22356 -198.22356 -2.6063804e-05 -2.8341683e-05 -5.3338951e-05 3.4892232e-06 -198.22356 0 22600 -198.22356 -198.22356 -6.886746e-08 -2.864411e-07 -1.0924991e-07 1.8908863e-07 -198.22356 0 22700 -198.22356 -198.22356 -6.1134178e-08 -1.3323337e-07 2.9488391e-08 -7.9657557e-08 -198.22356 0 22800 -198.22356 -198.22356 -9.0390811e-10 -7.3469053e-09 -6.3947943e-10 5.2746604e-09 -198.22356 0 22853 -198.22356 -198.22356 -2.9979363e-10 -2.356634e-10 -5.2186583e-10 -1.4185166e-10 -198.22356 0 Loop time of 13.3736 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223554714 -198.223562819 -198.223562819 Force two-norm initial, final = 0.0527035 2.86535e-12 Force max component initial, final = 0.0359671 1.67419e-12 Final line search alpha, max atom move = 1 1.67419e-12 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.172 | 12.172 | 12.172 | 0.0 | 91.01 Neigh | 0.026938 | 0.026938 | 0.026938 | 0.0 | 0.20 Comm | 0.41181 | 0.41181 | 0.41181 | 0.0 | 3.08 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 0.7609 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 22853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22853 -198.21959 -198.21959 1.8515811 -10.842015 7.8999856 8.496773 -198.21959 0 22900 -198.2196 -198.2196 0.029972857 -0.089406323 0.073315764 0.10600913 -198.2196 0 23000 -198.2196 -198.2196 0.011425103 0.020504336 -0.0068685833 0.020639555 -198.2196 0 23100 -198.2196 -198.2196 -0.014742748 -0.008487662 -0.042502712 0.0067621292 -198.2196 0 23200 -198.2196 -198.2196 0.0022747078 0.00093182579 0.0011517254 0.0047405724 -198.2196 0 23266 -198.2196 -198.2196 -7.3878251e-07 5.8683556e-06 -7.9546338e-06 -1.3006927e-07 -198.2196 0 Loop time of 6.77805 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.219589599 -198.219597423 -198.219597423 Force two-norm initial, final = 0.0512567 1.40969e-07 Force max component initial, final = 0.0347832 3.33337e-08 Final line search alpha, max atom move = 0.5 1.66668e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1676 | 6.1676 | 6.1676 | 0.0 | 90.99 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 0.42 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 2.65 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.01 Other | | 0.4012 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 23266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23266 -198.21567 -198.21567 1.839164 -10.456025 7.6023713 8.3711459 -198.21567 0 23300 -198.21568 -198.21568 0.25826337 0.022500795 0.60226376 0.15002556 -198.21568 0 23400 -198.21568 -198.21568 -0.041086411 -0.012507846 -0.077672427 -0.033078958 -198.21568 0 23500 -198.21568 -198.21568 -0.064375789 -0.028331576 -0.088575935 -0.076219856 -198.21568 0 23600 -198.21568 -198.21568 -0.021156937 -0.070366397 -0.034770957 0.041666542 -198.21568 0 23700 -198.21568 -198.21568 -0.00012700849 0.0016881325 -0.00035212016 -0.0017170378 -198.21568 0 23800 -198.21568 -198.21568 -6.4363901e-06 0.00079155926 0.00017422744 -0.00098509587 -198.21568 0 23900 -198.21568 -198.21568 -2.168399e-07 -6.324066e-07 -7.1781439e-07 6.9970129e-07 -198.21568 0 24000 -198.21568 -198.21568 -3.3788847e-08 -4.463052e-07 9.2846143e-07 -5.8352277e-07 -198.21568 0 24100 -198.21568 -198.21568 7.100932e-09 -3.2527508e-09 1.091082e-08 1.3644726e-08 -198.21568 0 24200 -198.21568 -198.21568 1.3470934e-08 -9.1660849e-10 3.1452347e-08 9.8770636e-09 -198.21568 0 24300 -198.21568 -198.21568 4.76678e-09 6.2757777e-09 1.2183413e-08 -4.1588507e-09 -198.21568 0 24400 -198.21568 -198.21568 -4.6306169e-10 -8.4930994e-11 -4.9050709e-10 -8.1374699e-10 -198.21568 0 24453 -198.21568 -198.21568 -4.3277259e-12 1.8736519e-10 -3.6122559e-10 1.6087722e-10 -198.21568 0 Loop time of 19.5189 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215673904 -198.21568141 -198.21568141 Force two-norm initial, final = 0.0497218 1.59447e-12 Force max component initial, final = 0.0335453 1.15887e-12 Final line search alpha, max atom move = 1 1.15887e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 92.69 Neigh | 0.048888 | 0.048888 | 0.048888 | 0.0 | 0.25 Comm | 0.29207 | 0.29207 | 0.29207 | 0.0 | 1.50 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0024893 | 0.0024893 | 0.0024893 | 0.0 | 0.01 Other | | 1.083 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 24453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24453 -198.21182 -198.21182 1.8217591 -10.053996 7.2993455 8.2199275 -198.21182 0 24500 -198.21183 -198.21183 -0.18826576 0.36678775 0.46825878 -1.3998438 -198.21183 0 24600 -198.21183 -198.21183 0.022353377 0.022823501 0.026785653 0.017450979 -198.21183 0 24700 -198.21183 -198.21183 -0.0055371426 -0.0082134132 -0.0081433011 -0.00025471346 -198.21183 0 24800 -198.21183 -198.21183 -0.019177634 -0.0081134061 -0.016158528 -0.033260968 -198.21183 0 24900 -198.21183 -198.21183 -1.192234e-08 -2.6250693e-06 -1.0215964e-06 3.6108987e-06 -198.21183 0 25000 -198.21183 -198.21183 -8.4166518e-07 -4.0486309e-07 -4.3469002e-07 -1.6854424e-06 -198.21183 0 25100 -198.21183 -198.21183 -4.7721208e-09 -7.4746331e-09 -5.0108627e-09 -1.8308666e-09 -198.21183 0 25200 -198.21183 -198.21183 2.6213848e-09 6.6652902e-09 -9.4703207e-10 2.1458963e-09 -198.21183 0 25241 -198.21183 -198.21183 3.969727e-10 -5.6823541e-11 3.9239172e-10 8.5534992e-10 -198.21183 0 Loop time of 12.9688 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211819013 -198.211826169 -198.211826169 Force two-norm initial, final = 0.0481024 4.92433e-12 Force max component initial, final = 0.0322559 2.74415e-12 Final line search alpha, max atom move = 1 2.74415e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 91.17 Neigh | 0.045547 | 0.045547 | 0.045547 | 0.0 | 0.35 Comm | 0.21842 | 0.21842 | 0.21842 | 0.0 | 1.68 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.01 Other | | 0.8786 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 25241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25241 -198.20805 -198.20805 7.8243773 4.5720274 9.2907799 9.6103246 -198.20805 0 25300 -198.20806 -198.20806 -0.083084787 -0.067873262 -0.093840477 -0.087540622 -198.20806 0 25400 -198.20806 -198.20806 -0.070760844 -0.047430766 -0.063923931 -0.10092784 -198.20806 0 25500 -198.20806 -198.20806 0.076449545 0.046665695 0.0090051362 0.1736778 -198.20806 0 25600 -198.20806 -198.20806 -0.024897814 -0.025017873 -0.021618647 -0.028056922 -198.20806 0 25700 -198.20806 -198.20806 -8.5405671e-05 -5.6571141e-05 -5.66341e-05 -0.00014301177 -198.20806 0 25800 -198.20806 -198.20806 -1.1848355e-08 -1.2179263e-07 1.6203275e-07 -7.5785184e-08 -198.20806 0 25900 -198.20806 -198.20806 5.2782684e-09 -1.4721741e-08 -1.1378319e-08 4.1934865e-08 -198.20806 0 25999 -198.20806 -198.20806 -1.1275765e-09 -1.714611e-09 -1.0301679e-09 -6.3795067e-10 -198.20806 0 Loop time of 12.4851 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.208052627 -198.208061585 -198.208061585 Force two-norm initial, final = 0.0457785 6.88307e-12 Force max component initial, final = 0.0308328 5.5012e-12 Final line search alpha, max atom move = 1 5.5012e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.587 | 11.587 | 11.587 | 0.0 | 92.81 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 0.23 Comm | 0.2296 | 0.2296 | 0.2296 | 0.0 | 1.84 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.01 Other | | 0.6378 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 25999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25999 -198.20446 -198.20446 1.6861477 -9.3903342 6.6330632 7.815714 -198.20446 0 26000 -198.20446 -198.20446 -1.8370762 -1.9278617 -0.34801904 -3.235348 -198.20446 0 26100 -198.20447 -198.20447 -0.00077567983 0.028963429 0.088398877 -0.11968935 -198.20447 0 26200 -198.20447 -198.20447 -0.0011115583 0.0088549182 -0.014556498 0.0023669045 -198.20447 0 26300 -198.20447 -198.20447 -4.7789853e-05 -6.3807249e-05 -9.9985057e-05 2.0422747e-05 -198.20447 0 26397 -198.20447 -198.20447 5.1293933e-09 2.8545607e-09 1.6669138e-08 -4.1355186e-09 -198.20447 0 Loop time of 6.59038 on 1 procs for 398 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.20445925 -198.204465606 -198.204465606 Force two-norm initial, final = 0.0448972 5.86115e-09 Force max component initial, final = 0.0301284 1.27018e-09 Final line search alpha, max atom move = 0.5 6.35088e-10 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.969 | 5.969 | 5.969 | 0.0 | 90.57 Neigh | 0.02533 | 0.02533 | 0.02533 | 0.0 | 0.38 Comm | 0.24432 | 0.24432 | 0.24432 | 0.0 | 3.71 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.01716 | 0.01716 | 0.01716 | 0.0 | 0.26 Other | | 0.3344 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 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 : 26397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26397 -198.2011 -198.2011 13.615681 13.499559 7.4559033 19.891581 -198.2011 0 26400 -198.2011 -198.2011 3.1804455 1.8531455 3.6049161 4.0832749 -198.2011 0 26500 -198.20112 -198.20112 -0.38443065 -0.16079646 -0.068357205 -0.92413829 -198.20112 0 26600 -198.20112 -198.20112 -0.039734534 -0.15090297 -0.048665133 0.080364501 -198.20112 0 26700 -198.20112 -198.20112 0.033699935 0.092587901 0.12581562 -0.11730372 -198.20112 0 26800 -198.20112 -198.20112 -0.031952404 -0.036779735 -0.037517105 -0.021560373 -198.20112 0 26900 -198.20112 -198.20112 -0.043217619 -0.073041886 -0.035627755 -0.020983215 -198.20112 0 27000 -198.20112 -198.20112 0.00021699505 0.00017432735 -0.00055757437 0.0010342322 -198.20112 0 27100 -198.20112 -198.20112 -8.4896875e-07 1.0607133e-05 -4.4788674e-06 -8.675172e-06 -198.20112 0 27200 -198.20112 -198.20112 6.3927269e-10 1.3825585e-09 3.4917176e-09 -2.9564581e-09 -198.20112 0 27227 -198.20112 -198.20112 -6.6457277e-09 -3.2513112e-09 -1.2727798e-08 -3.9580738e-09 -198.20112 0 Loop time of 13.9604 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201095993 -198.201124255 -198.201124255 Force two-norm initial, final = 0.0811447 4.78222e-11 Force max component initial, final = 0.0638218 4.08405e-11 Final line search alpha, max atom move = 1 4.08405e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 92.14 Neigh | 0.25268 | 0.25268 | 0.25268 | 0.0 | 1.81 Comm | 0.25257 | 0.25257 | 0.25257 | 0.0 | 1.81 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.01 Other | | 0.5896 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 50 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 : 27227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27227 -198.1979 -198.1979 1.4668217 -8.7059761 5.9622039 7.1442374 -198.1979 0 27300 -198.19791 -198.19791 -0.010636281 0.12724921 -0.037357561 -0.1218005 -198.19791 0 27400 -198.19791 -198.19791 0.0042827623 -0.00056554514 0.032734106 -0.019320274 -198.19791 0 27500 -198.19791 -198.19791 -0.0091045024 -0.055849884 0.0022564412 0.026279935 -198.19791 0 27600 -198.19791 -198.19791 -0.00030046978 -0.00029102413 -0.00031343005 -0.00029695517 -198.19791 0 27700 -198.19791 -198.19791 4.5007765e-06 -1.3070077e-06 8.1272556e-06 6.6820817e-06 -198.19791 0 27757 -198.19791 -198.19791 5.7978258e-08 1.3369735e-07 4.3179274e-08 -2.9418522e-09 -198.19791 0 Loop time of 8.69696 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197904184 -198.197909562 -198.197909562 Force two-norm initial, final = 0.041163 7.14921e-10 Force max component initial, final = 0.0279353 4.2902e-10 Final line search alpha, max atom move = 1 4.2902e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9761 | 7.9761 | 7.9761 | 0.0 | 91.71 Neigh | 0.025365 | 0.025365 | 0.025365 | 0.0 | 0.29 Comm | 0.22598 | 0.22598 | 0.22598 | 0.0 | 2.60 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.01 Other | | 0.4683 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 27757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27757 -198.19492 -198.19492 4.3434414 -2.5183894 7.9157201 7.6329936 -198.19492 0 27800 -198.19493 -198.19493 -0.21833245 -0.22546597 -0.34242903 -0.087102355 -198.19493 0 27900 -198.19493 -198.19493 0.032138369 -0.0042622665 0.0362494 0.064427973 -198.19493 0 28000 -198.19493 -198.19493 -0.016241024 -0.029297549 -0.04310624 0.023680718 -198.19493 0 28100 -198.19493 -198.19493 -0.017376602 -0.013713102 -0.0090738818 -0.029342822 -198.19493 0 28200 -198.19493 -198.19493 1.9303515e-07 -6.8631357e-06 4.4666867e-06 2.9755545e-06 -198.19493 0 28300 -198.19493 -198.19493 8.2798932e-09 7.4444254e-09 9.2767745e-09 8.1184796e-09 -198.19493 0 28400 -198.19493 -198.19493 1.5105891e-10 9.0585181e-11 4.7355858e-11 3.1523568e-10 -198.19493 0 28422 -198.19493 -198.19493 -6.6108749e-10 -2.0499652e-10 -3.1868949e-10 -1.4595765e-09 -198.19493 0 Loop time of 10.932 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 = -198.194924221 -198.194930721 -198.194930721 Force two-norm initial, final = 0.0366059 5.37071e-12 Force max component initial, final = 0.0253998 4.68349e-12 Final line search alpha, max atom move = 1 4.68349e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.173 | 10.173 | 10.173 | 0.0 | 93.05 Neigh | 0.0063994 | 0.0063994 | 0.0063994 | 0.0 | 0.06 Comm | 0.29456 | 0.29456 | 0.29456 | 0.0 | 2.69 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.01 Other | | 0.4569 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 28422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28422 -198.19209 -198.19209 1.2570976 -8.062927 5.270016 6.5642038 -198.19209 0 28500 -198.1921 -198.1921 0.23147136 0.13686606 0.32402358 0.23352443 -198.1921 0 28600 -198.1921 -198.1921 -0.017103926 -0.014582352 -0.02853816 -0.0081912655 -198.1921 0 28700 -198.1921 -198.1921 -4.0439452e-05 -6.4044991e-05 -0.0002603491 0.00020307574 -198.1921 0 28800 -198.1921 -198.1921 9.0866627e-07 -1.5572281e-05 2.7696867e-05 -9.3985871e-06 -198.1921 0 28900 -198.1921 -198.1921 -6.8919075e-10 -6.994245e-09 6.4407413e-09 -1.5140686e-09 -198.1921 0 29000 -198.1921 -198.1921 -1.4149732e-10 -3.1352556e-11 -3.9480021e-11 -3.5365939e-10 -198.1921 0 29068 -198.1921 -198.1921 -1.2583039e-09 -1.9909999e-09 -3.1449407e-10 -1.4694178e-09 -198.1921 0 Loop time of 10.5654 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192093518 -198.192097996 -198.192097996 Force two-norm initial, final = 0.0376521 8.19843e-12 Force max component initial, final = 0.0258728 6.3891e-12 Final line search alpha, max atom move = 1 6.3891e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8381 | 9.8381 | 9.8381 | 0.0 | 93.12 Neigh | 0.040169 | 0.040169 | 0.040169 | 0.0 | 0.38 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 1.27 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.01 Other | | 0.5516 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 198.655 Neighbor list builds = 4 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 : 29068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29068 -198.18938 -198.18938 1.2145248 -7.5677105 4.9413072 6.2699776 -198.18938 0 29100 -198.18939 -198.18939 0.12035088 0.12235418 0.0052484564 0.23344999 -198.18939 0 29200 -198.18939 -198.18939 0.030078123 0.020394204 0.028612787 0.041227377 -198.18939 0 29300 -198.18939 -198.18939 0.0010281981 0.00097252729 0.0011921404 0.00091992647 -198.18939 0 29400 -198.18939 -198.18939 0.00010100532 0.00013094376 0.000157837 1.4235198e-05 -198.18939 0 29478 -198.18939 -198.18939 -4.7338343e-08 -9.565832e-09 -1.2430355e-08 -1.2001884e-07 -198.18939 0 Loop time of 6.71523 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.189381768 -198.189385808 -198.189385808 Force two-norm initial, final = 0.0355351 1.71081e-09 Force max component initial, final = 0.0242839 4.00975e-10 Final line search alpha, max atom move = 0.5 2.00488e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1781 | 6.1781 | 6.1781 | 0.0 | 92.00 Neigh | 0.041489 | 0.041489 | 0.041489 | 0.0 | 0.62 Comm | 0.05721 | 0.05721 | 0.05721 | 0.0 | 0.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.4375 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 29478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29478 -198.18683 -198.18683 -1.8768833 -15.402988 4.6095523 5.1627858 -198.18683 0 29500 -198.18683 -198.18683 -0.018158339 -0.020536451 -0.13960471 0.10566615 -198.18683 0 29600 -198.18683 -198.18683 -0.076668198 -0.070418069 -0.068814469 -0.090772058 -198.18683 0 29700 -198.18683 -198.18683 -0.00026010343 0.0092939297 -0.049639485 0.039565245 -198.18683 0 29800 -198.18683 -198.18683 0.0035610155 0.0042552675 -0.00037042444 0.0067982033 -198.18683 0 29900 -198.18683 -198.18683 5.1694243e-05 -0.00060612444 0.00023891041 0.00052229676 -198.18683 0 30000 -198.18683 -198.18683 8.0551867e-10 2.317701e-09 4.9055176e-10 -3.9169673e-10 -198.18683 0 30100 -198.18683 -198.18683 5.3106686e-09 2.2399008e-09 1.2657402e-08 1.0347033e-09 -198.18683 0 30138 -198.18683 -198.18683 1.2265629e-08 2.1898478e-08 6.7315795e-09 8.1668304e-09 -198.18683 0 Loop time of 10.8543 on 1 procs for 660 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186830397 -198.186834309 -198.186834309 Force two-norm initial, final = 0.0542877 8.10994e-11 Force max component initial, final = 0.0494268 7.02736e-11 Final line search alpha, max atom move = 1 7.02736e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9526 | 9.9526 | 9.9526 | 0.0 | 91.69 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.18 Comm | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.62 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.20 Other | | 0.6845 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 30138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30138 -198.18444 -198.18444 1.0720778 -6.6784889 4.2766869 5.6180354 -198.18444 0 30200 -198.18444 -198.18444 -0.0022286196 -0.09523663 -0.11474846 0.20329923 -198.18444 0 30300 -198.18444 -198.18444 -0.042532373 -0.16960152 -0.0046216381 0.046626044 -198.18444 0 30400 -198.18444 -198.18444 -0.00033762434 0.00057510305 -0.0087268824 0.0071389063 -198.18444 0 30500 -198.18444 -198.18444 -3.2223401e-05 -3.0548185e-05 -3.0531596e-05 -3.5590423e-05 -198.18444 0 30600 -198.18444 -198.18444 6.4739464e-07 2.0509812e-06 -8.9211098e-08 -1.9586142e-08 -198.18444 0 30700 -198.18444 -198.18444 -4.376346e-09 1.0874368e-08 -1.1801019e-08 -1.2202386e-08 -198.18444 0 30800 -198.18444 -198.18444 7.4743931e-10 7.2101036e-10 2.6047108e-09 -1.0834032e-09 -198.18444 0 30900 -198.18444 -198.18444 3.0330712e-09 7.5607728e-09 -4.1364046e-09 5.6748453e-09 -198.18444 0 31000 -198.18444 -198.18444 1.2551336e-12 3.5405412e-10 -7.8791089e-11 -2.7149763e-10 -198.18444 0 31001 -198.18444 -198.18444 -4.7402756e-10 -7.2458409e-10 -8.8882434e-10 1.9132575e-10 -198.18444 0 Loop time of 14.1205 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184439169 -198.184442347 -198.184442347 Force two-norm initial, final = 0.0313966 4.08713e-12 Force max component initial, final = 0.0214304 2.8521e-12 Final line search alpha, max atom move = 1 2.8521e-12 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 92.08 Neigh | 0.023558 | 0.023558 | 0.023558 | 0.0 | 0.17 Comm | 0.28331 | 0.28331 | 0.28331 | 0.0 | 2.01 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.16 Other | | 0.7886 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 31001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31001 -198.18237 -198.18237 12.946231 16.214627 5.0750631 17.549003 -198.18237 0 31100 -198.18239 -198.18239 1.2607712 0.75264161 1.7777821 1.2518898 -198.18239 0 31200 -198.18239 -198.18239 -0.0056792855 -0.23340656 0.072334706 0.144034 -198.18239 0 31300 -198.18239 -198.18239 0.12975109 0.14630903 -0.034089432 0.27703367 -198.18239 0 31400 -198.18239 -198.18239 -0.014949014 0.18825703 -0.1525625 -0.080541572 -198.18239 0 31500 -198.18239 -198.18239 -0.00045544969 -0.0083706598 0.0044582583 0.0025460524 -198.18239 0 31600 -198.18239 -198.18239 -3.7838082e-05 1.4565976e-05 0.00011746763 -0.00024554785 -198.18239 0 31677 -198.18239 -198.18239 4.6027563e-05 6.2447311e-05 1.8558327e-05 5.707705e-05 -198.18239 0 Loop time of 11.1305 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182369596 -198.182393837 -198.182393837 Force two-norm initial, final = 0.0786747 3.16346e-07 Force max component initial, final = 0.0563129 2.00392e-07 Final line search alpha, max atom move = 1 2.00392e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.166 | 10.166 | 10.166 | 0.0 | 91.33 Neigh | 0.11971 | 0.11971 | 0.11971 | 0.0 | 1.08 Comm | 0.1737 | 0.1737 | 0.1737 | 0.0 | 1.56 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.6696 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 31677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31677 -198.18048 -198.18048 0.81017067 -5.8561169 3.5696383 4.7169906 -198.18048 0 31700 -198.18048 -198.18048 -0.22194728 -0.84522983 -0.33580613 0.51519412 -198.18048 0 31800 -198.18048 -198.18048 -0.079292919 -0.10631995 -0.14390703 0.012348225 -198.18048 0 31900 -198.18048 -198.18048 -0.012399796 0.017572413 -0.014977638 -0.039794162 -198.18048 0 32000 -198.18048 -198.18048 0.004225672 0.0054748746 0.0051346072 0.0020675342 -198.18048 0 32100 -198.18048 -198.18048 7.8741369e-06 0.00037791595 -0.00036091617 6.6226281e-06 -198.18048 0 32200 -198.18048 -198.18048 -9.1855575e-09 -1.8411253e-07 -1.571134e-07 3.1366925e-07 -198.18048 0 32300 -198.18048 -198.18048 -3.830005e-09 -9.4817307e-09 3.459097e-10 -2.3541939e-09 -198.18048 0 32345 -198.18048 -198.18048 8.0387134e-10 2.3335975e-09 -2.7319989e-10 3.5121635e-10 -198.18048 0 Loop time of 10.9322 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180479136 -198.180481409 -198.180481409 Force two-norm initial, final = 0.0268895 8.34034e-12 Force max component initial, final = 0.0187931 7.48907e-12 Final line search alpha, max atom move = 1 7.48907e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 91.57 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.20 Comm | 0.21247 | 0.21247 | 0.21247 | 0.0 | 1.94 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.6855 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 32345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32345 -198.17872 -198.17872 0.7548727 -5.3204571 3.2296334 4.3554418 -198.17872 0 32400 -198.17872 -198.17872 -0.044427306 -0.031226707 0.0031748587 -0.10523007 -198.17872 0 32500 -198.17872 -198.17872 -0.0041146428 -0.0017959176 -0.0036681416 -0.0068798692 -198.17872 0 32600 -198.17872 -198.17872 0.0075784971 0.013593977 0.00065786738 0.0084836469 -198.17872 0 32700 -198.17872 -198.17872 0.00046489638 0.00046287047 0.00045615503 0.00047566363 -198.17872 0 32771 -198.17872 -198.17872 8.1840323e-08 2.2409413e-07 -8.0228295e-08 1.0165513e-07 -198.17872 0 Loop time of 6.94407 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.178716692 -198.178718604 -198.178718604 Force two-norm initial, final = 0.0245412 2.93838e-08 Force max component initial, final = 0.0170742 5.46625e-09 Final line search alpha, max atom move = 0.5 2.73313e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3256 | 6.3256 | 6.3256 | 0.0 | 91.09 Neigh | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.02 Comm | 0.1718 | 0.1718 | 0.1718 | 0.0 | 2.47 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Other | | 0.4441 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 32771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32771 -198.17711 -198.17711 0.69749525 -4.7785576 2.8878081 3.9832352 -198.17711 0 32800 -198.17711 -198.17711 0.008326645 0.017512663 0.016969084 -0.0095018116 -198.17711 0 32900 -198.17711 -198.17711 0.042152625 0.057788341 0.046294087 0.022375446 -198.17711 0 33000 -198.17711 -198.17711 -6.2255737e-07 4.639729e-06 5.831891e-06 -1.2339292e-05 -198.17711 0 33100 -198.17711 -198.17711 -1.6838271e-07 1.0267709e-06 1.4489762e-06 -2.9808952e-06 -198.17711 0 33200 -198.17711 -198.17711 8.7121518e-08 1.7929869e-07 7.4142006e-09 7.465166e-08 -198.17711 0 33300 -198.17711 -198.17711 6.0198018e-10 1.1017984e-08 1.3303347e-08 -2.2515391e-08 -198.17711 0 33400 -198.17711 -198.17711 -2.742143e-10 3.8010086e-10 -1.7871192e-09 5.8437547e-10 -198.17711 0 33470 -198.17711 -198.17711 -1.1605491e-09 6.8904246e-10 -1.150587e-09 -3.0201028e-09 -198.17711 0 Loop time of 11.2853 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177108556 -198.177110131 -198.177110131 Force two-norm initial, final = 0.0221582 1.09915e-11 Force max component initial, final = 0.0153352 9.69198e-12 Final line search alpha, max atom move = 1 9.69198e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 93.33 Neigh | 0.0032272 | 0.0032272 | 0.0032272 | 0.0 | 0.03 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.92 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.01 Other | | 0.6438 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 33470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33470 -198.17569 -198.17569 -11.458801 -23.362418 -2.0795311 -8.9344546 -198.17569 0 33500 -198.1757 -198.1757 -0.1291601 -0.68002903 -0.096015619 0.38856434 -198.1757 0 33600 -198.1757 -198.1757 0.15738236 0.36253657 0.0091657614 0.10044474 -198.1757 0 33700 -198.1757 -198.1757 0.0037398192 0.028938799 -0.02754953 0.0098301889 -198.1757 0 33800 -198.1757 -198.1757 0.012576522 0.010670311 0.013186432 0.013872824 -198.1757 0 33900 -198.1757 -198.1757 0.0070278458 0.011740053 0.014887677 -0.0055441924 -198.1757 0 33952 -198.1757 -198.1757 0.00041466844 0.00052386749 0.0003035582 0.00041657963 -198.1757 0 Loop time of 7.9182 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175686903 -198.175700485 -198.175700485 Force two-norm initial, final = 0.0806482 2.56676e-06 Force max component initial, final = 0.0749745 1.68121e-06 Final line search alpha, max atom move = 1 1.68121e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.24 | 7.24 | 7.24 | 0.0 | 91.44 Neigh | 0.066165 | 0.066165 | 0.066165 | 0.0 | 0.84 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 3.03 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.01 Other | | 0.3711 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22996 ave 22996 max 22996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22996 Ave neighs/atom = 198.241 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 : 33952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33952 -198.17458 -198.17458 0.43435424 -3.8618426 2.1355334 3.029372 -198.17458 0 34000 -198.17459 -198.17459 0.062349093 0.09210588 0.14371012 -0.04876872 -198.17459 0 34100 -198.17459 -198.17459 0.0006251189 0.00098100421 -0.0044819113 0.0053762638 -198.17459 0 34200 -198.17459 -198.17459 0.0012448656 0.0011924228 -4.5258934e-05 0.002587433 -198.17459 0 34300 -198.17459 -198.17459 -4.7383039e-05 -0.0010278609 0.00091840446 -3.2692719e-05 -198.17459 0 34400 -198.17459 -198.17459 -2.0322745e-06 -3.3703386e-06 -1.8519497e-06 -8.7453534e-07 -198.17459 0 34500 -198.17459 -198.17459 -1.2199385e-08 -2.4850031e-09 -2.5249003e-08 -8.8641487e-09 -198.17459 0 34600 -198.17459 -198.17459 -7.7020367e-09 -5.6252806e-08 5.0762965e-09 2.80704e-08 -198.17459 0 34700 -198.17459 -198.17459 7.3881461e-10 -1.7549035e-09 4.3569201e-09 -3.8557277e-10 -198.17459 0 34707 -198.17459 -198.17459 -5.4645972e-10 -5.1784378e-10 -7.6496816e-10 -3.5656721e-10 -198.17459 0 Loop time of 12.2333 on 1 procs for 755 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174584755 -198.174585706 -198.174585706 Force two-norm initial, final = 0.0172913 3.44327e-12 Force max component initial, final = 0.0123925 2.45475e-12 Final line search alpha, max atom move = 1 2.45475e-12 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.303 | 11.303 | 11.303 | 0.0 | 92.39 Neigh | 0.0439 | 0.0439 | 0.0439 | 0.0 | 0.36 Comm | 0.216 | 0.216 | 0.216 | 0.0 | 1.77 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.01 Other | | 0.669 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 34707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34707 -198.17364 -198.17364 0.36996819 -3.3055745 1.7872965 2.6281826 -198.17364 0 34800 -198.17364 -198.17364 -0.00057781004 -0.0002152042 0.0041506415 -0.0056688675 -198.17364 0 34900 -198.17364 -198.17364 -0.0013485702 0.00063874436 -0.0087700053 0.0040855503 -198.17364 0 35000 -198.17364 -198.17364 -0.00066899512 -0.00031917462 -0.00098252718 -0.00070528355 -198.17364 0 35100 -198.17364 -198.17364 -2.2928172e-06 -2.0443081e-06 -2.4368318e-06 -2.3973118e-06 -198.17364 0 35116 -198.17364 -198.17364 1.00478e-07 -8.7581598e-07 1.032529e-06 1.4472093e-07 -198.17364 0 Loop time of 6.66528 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.173638129 -198.17363884 -198.17363884 Force two-norm initial, final = 0.0148147 4.38939e-08 Force max component initial, final = 0.0106075 8.74418e-09 Final line search alpha, max atom move = 0.5 4.37209e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1993 | 6.1993 | 6.1993 | 0.0 | 93.01 Neigh | 0.0032229 | 0.0032229 | 0.0032229 | 0.0 | 0.05 Comm | 0.12244 | 0.12244 | 0.12244 | 0.0 | 1.84 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.021187 | 0.021187 | 0.021187 | 0.0 | 0.32 Other | | 0.319 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 35116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35116 -198.17286 -198.17286 0.30476117 -2.7453198 1.4383603 2.221243 -198.17286 0 35200 -198.17286 -198.17286 -0.054574791 -0.041937649 -0.046161762 -0.075624962 -198.17286 0 35300 -198.17286 -198.17286 -0.001224417 -0.0049978819 -0.0015148917 0.0028395228 -198.17286 0 35400 -198.17286 -198.17286 0.00037405033 0.00056611721 0.00027183155 0.00028420223 -198.17286 0 35500 -198.17286 -198.17286 -1.3632541e-06 -2.1418108e-06 -5.7297569e-07 -1.3749759e-06 -198.17286 0 35532 -198.17286 -198.17286 7.8474043e-09 2.4320565e-08 2.0052336e-09 -2.7835862e-09 -198.17286 0 Loop time of 6.78558 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172862103 -198.172862611 -198.172862611 Force two-norm initial, final = 0.0123204 2.81588e-09 Force max component initial, final = 0.0088097 6.61365e-10 Final line search alpha, max atom move = 1 6.61365e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2624 | 6.2624 | 6.2624 | 0.0 | 92.29 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.02 Comm | 0.15506 | 0.15506 | 0.15506 | 0.0 | 2.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.021245 | 0.021245 | 0.021245 | 0.0 | 0.31 Other | | 0.3451 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23012 ave 23012 max 23012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23012 Ave neighs/atom = 198.379 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 : 35532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35532 -198.17226 -198.17226 0.23854523 -2.182277 1.0886265 1.8092862 -198.17226 0 35600 -198.17226 -198.17226 3.4945957e-05 0.02949847 -0.016343841 -0.013049791 -198.17226 0 35700 -198.17226 -198.17226 -0.00015887745 -0.0047649202 0.0073815574 -0.0030932695 -198.17226 0 35789 -198.17226 -198.17226 0.0017089993 -0.0005682224 0.0028130857 0.0028821346 -198.17226 0 Loop time of 4.20965 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172258897 -198.172259238 -198.172259238 Force two-norm initial, final = 0.0098145 1.32543e-05 Force max component initial, final = 0.00700292 9.24872e-06 Final line search alpha, max atom move = 1 9.24872e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9192 | 3.9192 | 3.9192 | 0.0 | 93.10 Neigh | 0.017961 | 0.017961 | 0.017961 | 0.0 | 0.43 Comm | 0.094098 | 0.094098 | 0.094098 | 0.0 | 2.24 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.01 Other | | 0.1778 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 35789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35789 -198.17183 -198.17183 0.17325623 -1.6176902 0.74111626 1.3963426 -198.17183 0 35800 -198.17183 -198.17183 -0.16583883 -0.34503319 -0.15713457 0.0046512829 -198.17183 0 35900 -198.17183 -198.17183 0.030544561 0.056604119 0.066707667 -0.031678103 -198.17183 0 36000 -198.17183 -198.17183 -0.0071752806 -0.014891753 -0.03396015 0.027326062 -198.17183 0 36100 -198.17183 -198.17183 0.00058811861 0.037749098 -0.011383031 -0.024601711 -198.17183 0 36186 -198.17183 -198.17183 7.7036893e-05 0.0052831547 -0.0034440899 -0.0016079541 -198.17183 0 Loop time of 6.51992 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171830228 -198.171830441 -198.171830441 Force two-norm initial, final = 0.00731611 2.17401e-05 Force max component initial, final = 0.00519117 1.69538e-05 Final line search alpha, max atom move = 1 1.69538e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0675 | 6.0675 | 6.0675 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17841 | 0.17841 | 0.17841 | 0.0 | 2.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.2731 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 36186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36186 -198.17158 -198.17158 0.10407131 -1.0452453 0.38415127 0.97330797 -198.17158 0 36200 -198.17158 -198.17158 0.015599255 -0.16809191 -0.041007085 0.25589676 -198.17158 0 36300 -198.17158 -198.17158 0.0037623514 0.00012507784 -0.00087659062 0.012038567 -198.17158 0 36400 -198.17158 -198.17158 2.117559e-06 -5.1341241e-05 8.5722452e-05 -2.8028534e-05 -198.17158 0 36481 -198.17158 -198.17158 -6.4180786e-06 -1.3273746e-05 -3.7929607e-05 3.1949116e-05 -198.17158 0 Loop time of 4.84089 on 1 procs for 295 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171577311 -198.171577438 -198.171577438 Force two-norm initial, final = 0.00479796 1.64975e-07 Force max component initial, final = 0.0033542 1.21716e-07 Final line search alpha, max atom move = 1 1.21716e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5069 | 4.5069 | 4.5069 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055377 | 0.055377 | 0.055377 | 0.0 | 1.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.2779 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 36481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36481 -198.17155 -198.17155 -12.077077 -19.628023 -4.5954346 -12.007773 -198.17155 0 36500 -198.17156 -198.17156 0.71743388 1.6231822 0.94449374 -0.41537431 -198.17156 0 36600 -198.17156 -198.17156 -0.11260729 -0.12016789 -0.1622812 -0.055372788 -198.17156 0 36700 -198.17156 -198.17156 0.019426857 -0.041489959 -0.013314172 0.1130847 -198.17156 0 36800 -198.17156 -198.17156 -0.0075382793 -0.020083057 -0.016454575 0.013922795 -198.17156 0 36900 -198.17156 -198.17156 0.00087974545 0.00078151025 0.0011774876 0.00068023849 -198.17156 0 37000 -198.17156 -198.17156 -0.00034846154 -0.00018167907 -0.00038337485 -0.0004803307 -198.17156 0 37100 -198.17156 -198.17156 -1.0220759e-05 -6.7054241e-06 -1.8555314e-05 -5.4015375e-06 -198.17156 0 37200 -198.17156 -198.17156 2.241973e-07 1.6564382e-07 2.9014567e-07 2.1680241e-07 -198.17156 0 37300 -198.17156 -198.17156 7.1783421e-09 1.8391808e-09 1.1823867e-08 7.8719786e-09 -198.17156 0 37345 -198.17156 -198.17156 1.6499099e-09 1.9986941e-09 2.253975e-09 6.9706078e-10 -198.17156 0 Loop time of 15.0051 on 1 procs for 864 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 = -198.171547621 -198.171561321 -198.171561321 Force two-norm initial, final = 0.0754036 1.26355e-11 Force max component initial, final = 0.0629865 7.23239e-12 Final line search alpha, max atom move = 1 7.23239e-12 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 92.06 Neigh | 0.030222 | 0.030222 | 0.030222 | 0.0 | 0.20 Comm | 0.38451 | 0.38451 | 0.38451 | 0.0 | 2.56 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.01 Other | | 0.7747 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 37345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37345 -198.17184 -198.17184 -0.17581458 -0.093879127 -0.38243188 -0.051132726 -198.17184 0 37400 -198.17184 -198.17184 0.0072240315 -0.021385304 0.014999105 0.028058293 -198.17184 0 37500 -198.17184 -198.17184 0.005028299 0.00013814288 0.0063431433 0.0086036108 -198.17184 0 37600 -198.17184 -198.17184 0.0011450964 0.0022216581 -0.00094759889 0.0021612299 -198.17184 0 37654 -198.17184 -198.17184 9.2927716e-06 2.4708084e-05 1.2269846e-05 -9.0996154e-06 -198.17184 0 Loop time of 5.31098 on 1 procs for 309 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 = -198.171836097 -198.171836155 -198.171836155 Force two-norm initial, final = 0.00139062 3.08014e-07 Force max component initial, final = 0.00122714 7.92826e-08 Final line search alpha, max atom move = 1 7.92826e-08 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8449 | 4.8449 | 4.8449 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05648 | 0.05648 | 0.05648 | 0.0 | 1.06 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.01 Other | | 0.4089 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 37654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37654 -198.17229 -198.17229 -0.24529077 0.47366776 -0.73510441 -0.47443567 -198.17229 0 37700 -198.17229 -198.17229 -3.7271586e-05 -0.046326589 0.042044514 0.0041702604 -198.17229 0 37800 -198.17229 -198.17229 0.00018111383 -0.00039974596 0.00093963331 3.4541345e-06 -198.17229 0 37855 -198.17229 -198.17229 4.3158765e-06 2.0315582e-05 -5.2580448e-06 -2.1099072e-06 -198.17229 0 Loop time of 3.52369 on 1 procs for 201 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 = -198.172289923 -198.172290022 -198.172290022 Force two-norm initial, final = 0.00327307 1.80447e-07 Force max component initial, final = 0.00235878 6.51878e-08 Final line search alpha, max atom move = 1 6.51878e-08 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2562 | 3.2562 | 3.2562 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071554 | 0.071554 | 0.071554 | 0.0 | 2.03 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Other | | 0.1954 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 37855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37855 -198.17292 -198.17292 -0.31445584 1.0400082 -1.0874418 -0.89593392 -198.17292 0 37900 -198.17292 -198.17292 1.232119e-05 0.0015064293 0.00028068004 -0.0017501458 -198.17292 0 37907 -198.17292 -198.17292 0.0023576058 -2.203926e-05 0.0018607443 0.0052341125 -198.17292 0 Loop time of 0.892155 on 1 procs for 52 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 = -198.172922007 -198.172922186 -198.172922186 Force two-norm initial, final = 0.00570002 4.20466e-05 Force max component initial, final = 0.00348935 1.6795e-05 Final line search alpha, max atom move = 1 1.6795e-05 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81978 | 0.81978 | 0.81978 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025747 | 0.0025747 | 0.0025747 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.06923 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 37907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37907 -198.17373 -198.17373 -0.38070971 1.6044442 -1.4373137 -1.3092596 -198.17373 0 38000 -198.17373 -198.17373 0.03292476 0.016703269 0.053807914 0.028263097 -198.17373 0 38100 -198.17373 -198.17373 3.0086569e-05 0.00017041137 0.00024790481 -0.00032805647 -198.17373 0 38176 -198.17373 -198.17373 3.0914263e-06 -8.609722e-05 -0.00010420606 0.00019957756 -198.17373 0 Loop time of 4.68279 on 1 procs for 269 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 = -198.173731107 -198.173731422 -198.173731422 Force two-norm initial, final = 0.00817931 7.77987e-07 Force max component initial, final = 0.00514828 6.40397e-07 Final line search alpha, max atom move = 1 6.40397e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4146 | 4.4146 | 4.4146 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054304 | 0.054304 | 0.054304 | 0.0 | 1.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.01 Other | | 0.2132 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 38176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38176 -198.17472 -198.17472 -0.45089885 2.1663939 -1.7902867 -1.7288037 -198.17472 0 38200 -198.17472 -198.17472 -0.043774535 -0.11147941 -0.020431245 0.00058705335 -198.17472 0 38300 -198.17472 -198.17472 -0.040818219 -0.01177464 -0.028212321 -0.082467696 -198.17472 0 38400 -198.17472 -198.17472 -0.0022724738 0.0070937004 -0.0097645695 -0.0041465522 -198.17472 0 38500 -198.17472 -198.17472 0.001039922 0.0014656106 -0.0034134323 0.0050675876 -198.17472 0 38600 -198.17472 -198.17472 1.4039666e-07 1.7000546e-06 2.0682812e-07 -1.4856928e-06 -198.17472 0 38700 -198.17472 -198.17472 -2.0232563e-06 -5.3532175e-06 1.087967e-06 -1.8045184e-06 -198.17472 0 38800 -198.17472 -198.17472 -2.7888429e-07 -4.1030944e-07 -1.5536782e-07 -2.7097563e-07 -198.17472 0 38900 -198.17472 -198.17472 -3.5241292e-10 -1.551173e-09 1.6108631e-09 -1.1169288e-09 -198.17472 0 39000 -198.17472 -198.17472 4.7036146e-09 7.8663785e-09 4.9277801e-09 1.3166853e-09 -198.17472 0 39063 -198.17472 -198.17472 -1.0898861e-09 -7.6633669e-09 8.4115327e-09 -4.0178242e-09 -198.17472 0 Loop time of 15.342 on 1 procs for 887 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 = -198.174715522 -198.174715987 -198.174715987 Force two-norm initial, final = 0.0106919 3.8851e-11 Force max component initial, final = 0.00695142 2.69906e-11 Final line search alpha, max atom move = 1 2.69906e-11 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.396 | 14.396 | 14.396 | 0.0 | 93.83 Neigh | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.01 Comm | 0.26555 | 0.26555 | 0.26555 | 0.0 | 1.73 Output | 0.022046 | 0.022046 | 0.022046 | 0.0 | 0.14 Modify | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 0.01 Other | | 0.655 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 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 : 39063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39063 -198.17587 -198.17587 -0.51773268 2.7252919 -2.1402061 -2.1382839 -198.17587 0 39100 -198.17587 -198.17587 0.13098793 0.22434504 0.0044144732 0.16420427 -198.17587 0 39200 -198.17587 -198.17587 -0.069313997 -0.015845712 -0.12122873 -0.070867553 -198.17587 0 39300 -198.17587 -198.17587 0.049995322 0.093838808 0.017334118 0.03881304 -198.17587 0 39400 -198.17587 -198.17587 -0.011505309 0.0042111619 -0.010723376 -0.028003713 -198.17587 0 39500 -198.17587 -198.17587 -4.3491119e-06 -0.00041209506 0.00065786689 -0.00025881917 -198.17587 0 39600 -198.17587 -198.17587 9.4456002e-05 0.00012251796 7.0772951e-05 9.0077096e-05 -198.17587 0 39700 -198.17587 -198.17587 3.8306115e-07 3.1790354e-07 4.4264291e-07 3.8863701e-07 -198.17587 0 39765 -198.17587 -198.17587 -2.1174725e-07 1.0829185e-07 -7.845352e-09 -7.3568825e-07 -198.17587 0 Loop time of 12.113 on 1 procs for 702 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 = -198.175872984 -198.175873648 -198.175873648 Force two-norm initial, final = 0.0131846 2.40172e-09 Force max component initial, final = 0.00874476 2.36064e-09 Final line search alpha, max atom move = 1 2.36064e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 91.14 Neigh | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.18 Comm | 0.29849 | 0.29849 | 0.29849 | 0.0 | 2.46 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.7509 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 39765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39765 -198.1772 -198.1772 -0.58333608 3.2802535 -2.4890579 -2.5412039 -198.1772 0 39800 -198.1772 -198.1772 0.23325972 0.35735119 0.0067063917 0.33572158 -198.1772 0 39900 -198.1772 -198.1772 3.1966073e-06 0.0015588007 0.0014806859 -0.0030298968 -198.1772 0 40000 -198.1772 -198.1772 5.3006697e-05 -0.0011171027 0.00022462795 0.0010514949 -198.1772 0 40100 -198.1772 -198.1772 -0.00042011091 -0.0012753185 0.0021526022 -0.0021376164 -198.1772 0 40200 -198.1772 -198.1772 1.0044081e-07 1.2859169e-07 1.2848092e-07 4.4249811e-08 -198.1772 0 40279 -198.1772 -198.1772 1.1344907e-08 1.8901315e-08 9.6004712e-09 5.5329341e-09 -198.1772 0 Loop time of 8.90336 on 1 procs for 514 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 = -198.177200767 -198.177201665 -198.177201665 Force two-norm initial, final = 0.0156603 7.12931e-11 Force max component initial, final = 0.0105255 6.06482e-11 Final line search alpha, max atom move = 1 6.06482e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1748 | 8.1748 | 8.1748 | 0.0 | 91.82 Neigh | 0.0033829 | 0.0033829 | 0.0033829 | 0.0 | 0.04 Comm | 0.22807 | 0.22807 | 0.22807 | 0.0 | 2.56 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.24 Other | | 0.4755 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 40279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40279 -198.1787 -198.1787 -0.64748579 3.8306895 -2.8365296 -2.9366173 -198.1787 0 40300 -198.1787 -198.1787 -0.021012256 0.15669847 -0.073159368 -0.14657587 -198.1787 0 40400 -198.1787 -198.1787 0.10583105 0.057244593 0.20248331 0.057765237 -198.1787 0 40500 -198.1787 -198.1787 0.061650111 0.052574928 0.0090667804 0.12330863 -198.1787 0 40600 -198.1787 -198.1787 0.0085815828 -0.024379901 -0.0029255147 0.053050164 -198.1787 0 40700 -198.1787 -198.1787 -0.00023611801 -2.9346126e-05 0.00064251849 -0.0013215264 -198.1787 0 40800 -198.1787 -198.1787 1.6608628e-07 -1.7248758e-05 -8.0655368e-06 2.5812554e-05 -198.1787 0 40900 -198.1787 -198.1787 2.2564368e-07 1.7958867e-07 1.6558886e-07 3.3175351e-07 -198.1787 0 40953 -198.1787 -198.1787 1.8730004e-08 -4.3126327e-07 5.0591807e-07 -1.8464787e-08 -198.1787 0 Loop time of 11.7321 on 1 procs for 674 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 = -198.178695629 -198.178696794 -198.178696794 Force two-norm initial, final = 0.0181134 2.16361e-09 Force max component initial, final = 0.0122916 1.62336e-09 Final line search alpha, max atom move = 1 1.62336e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 93.32 Neigh | 0.023627 | 0.023627 | 0.023627 | 0.0 | 0.20 Comm | 0.17557 | 0.17557 | 0.17557 | 0.0 | 1.50 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.01 Other | | 0.5831 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 40953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40953 -198.18035 -198.18035 -0.70995663 4.375921 -3.1824089 -3.323382 -198.18035 0 41000 -198.18036 -198.18036 0.0088129114 0.011234865 0.0079792323 0.007224637 -198.18036 0 41100 -198.18036 -198.18036 -0.00088609893 -0.011890793 -0.0023827339 0.01161523 -198.18036 0 41200 -198.18036 -198.18036 -4.0724469e-05 -0.00012208778 -4.7583509e-05 4.749788e-05 -198.18036 0 41300 -198.18036 -198.18036 -4.9512818e-06 -7.4750579e-06 -5.0148181e-06 -2.3639692e-06 -198.18036 0 41400 -198.18036 -198.18036 2.0965147e-08 -5.6222553e-10 7.9455681e-09 5.5512098e-08 -198.18036 0 41466 -198.18036 -198.18036 2.3835892e-09 -1.5824812e-08 -8.5307537e-09 3.1506333e-08 -198.18036 0 Loop time of 8.8649 on 1 procs for 513 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 = -198.18035382 -198.180355284 -198.180355284 Force two-norm initial, final = 0.0205391 1.17002e-10 Force max component initial, final = 0.014041 1.01095e-10 Final line search alpha, max atom move = 1 1.01095e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1777 | 8.1777 | 8.1777 | 0.0 | 92.25 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 0.27 Comm | 0.17843 | 0.17843 | 0.17843 | 0.0 | 2.01 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.01 Other | | 0.4838 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 41466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41466 -198.18217 -198.18217 -0.7705225 4.9152657 -3.526481 -3.7003522 -198.18217 0 41500 -198.18217 -198.18217 -0.016780844 0.0202375 -0.20715075 0.13657072 -198.18217 0 41600 -198.18217 -198.18217 0.0012249302 0.0018913558 0.0021693884 -0.00038595358 -198.18217 0 41641 -198.18217 -198.18217 -0.011015058 -0.0099736958 0.00021013053 -0.023281609 -198.18217 0 Loop time of 3.10056 on 1 procs for 175 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 = -198.182171083 -198.182172873 -198.182172873 Force two-norm initial, final = 0.022933 8.17397e-05 Force max component initial, final = 0.0157716 7.47039e-05 Final line search alpha, max atom move = 1 7.47039e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8474 | 2.8474 | 2.8474 | 0.0 | 91.84 Neigh | 0.04509 | 0.04509 | 0.04509 | 0.0 | 1.45 Comm | 0.065862 | 0.065862 | 0.065862 | 0.0 | 2.12 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.1418 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23020 ave 23020 max 23020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23020 Ave neighs/atom = 198.448 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 : 41641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41641 -198.18416 -198.18416 17.256508 16.148313 -2.1402869 37.761499 -198.18416 0 41700 -198.18423 -198.18423 -3.5112387 -2.4082077 -3.918496 -4.2070122 -198.18423 0 41800 -198.18424 -198.18424 1.2698342 1.417608 1.3776987 1.0141958 -198.18424 0 41900 -198.18424 -198.18424 -0.30602984 -1.0672694 -0.58616887 0.73534879 -198.18424 0 42000 -198.18425 -198.18425 0.28396192 0.26809265 0.47644885 0.10734425 -198.18425 0 42100 -198.18425 -198.18425 -0.081785146 -0.16423639 0.11439386 -0.1955129 -198.18425 0 42200 -198.18425 -198.18425 -0.0056666629 -0.028623993 -0.033822442 0.045446446 -198.18425 0 42300 -198.18425 -198.18425 -0.02397076 -0.062392737 0.035735486 -0.045255029 -198.18425 0 42400 -198.18425 -198.18425 0.070636536 -0.0060890737 0.17622371 0.041774969 -198.18425 0 42500 -198.18425 -198.18425 0.0095756268 0.019354518 0.0069769939 0.0023953687 -198.18425 0 42600 -198.18425 -198.18425 0.0001438885 -0.0009619626 4.3346014e-05 0.0013502821 -198.18425 0 42603 -198.18425 -198.18425 -0.00016175747 -8.2012346e-05 -0.00030404027 -9.9219801e-05 -198.18425 0 Loop time of 17.0985 on 1 procs for 962 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 = -198.184163762 -198.184250094 -198.184250094 Force two-norm initial, final = 0.132147 1.17013e-06 Force max component initial, final = 0.121164 9.75719e-07 Final line search alpha, max atom move = 1 9.75719e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.328 | 15.328 | 15.328 | 0.0 | 89.65 Neigh | 0.54837 | 0.54837 | 0.54837 | 0.0 | 3.21 Comm | 0.26487 | 0.26487 | 0.26487 | 0.0 | 1.55 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.01828 | 0.01828 | 0.01828 | 0.0 | 0.11 Other | | 0.9383 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 42603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42603 -198.18651 -198.18651 -1.0099511 5.9317764 -4.1916863 -4.7699434 -198.18651 0 42700 -198.18651 -198.18651 -0.012213405 -0.020293836 -0.41764885 0.40130247 -198.18651 0 42800 -198.18651 -198.18651 -0.0030565067 0.012127137 -0.020856565 -0.0004400918 -198.18651 0 42900 -198.18651 -198.18651 -1.2774819e-05 -1.5952016e-05 -1.2763053e-05 -9.6093871e-06 -198.18651 0 43000 -198.18651 -198.18651 -2.3588413e-09 -3.9421091e-08 3.6021671e-08 -3.6771037e-09 -198.18651 0 43100 -198.18651 -198.18651 -7.3405841e-09 1.5060956e-08 -1.1550426e-08 -2.5532283e-08 -198.18651 0 43200 -198.18651 -198.18651 -1.2934689e-09 -1.8317348e-10 -1.433098e-09 -2.2641352e-09 -198.18651 0 43300 -198.18651 -198.18651 6.6560152e-10 1.8698711e-09 -6.8502872e-10 8.1196215e-10 -198.18651 0 43329 -198.18651 -198.18651 1.3098984e-09 2.0246549e-09 -1.0793093e-09 2.9843497e-09 -198.18651 0 Loop time of 12.6044 on 1 procs for 726 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 = -198.18651063 -198.186513265 -198.186513265 Force two-norm initial, final = 0.0280883 1.21426e-11 Force max component initial, final = 0.0190351 9.57687e-12 Final line search alpha, max atom move = 1 9.57687e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.627 | 11.627 | 11.627 | 0.0 | 92.25 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.19 Comm | 0.234 | 0.234 | 0.234 | 0.0 | 1.86 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.7178 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 198.586 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 : 43329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43329 -198.18895 -198.18895 -10.14368 0.27513273 -4.5265768 -26.179595 -198.18895 0 43400 -198.18898 -198.18898 0.69425362 -0.0029876709 0.91693018 1.1688184 -198.18898 0 43500 -198.18898 -198.18898 0.033376442 -0.57346281 -0.20798012 0.88157225 -198.18898 0 43600 -198.18898 -198.18898 0.042594338 0.28529311 -0.082885064 -0.074625028 -198.18898 0 43700 -198.18898 -198.18898 -0.038895654 -0.0056583795 -0.083012115 -0.028016469 -198.18898 0 43800 -198.18898 -198.18898 0.017780137 0.058772336 0.067558155 -0.072990082 -198.18898 0 43900 -198.18898 -198.18898 -0.0032407375 -0.01910088 -0.015889346 0.025268014 -198.18898 0 44000 -198.18898 -198.18898 -0.0046436346 0.018179564 0.042516615 -0.074627082 -198.18898 0 44100 -198.18898 -198.18898 -0.00079329093 0.017466568 -0.0052811486 -0.014565292 -198.18898 0 44200 -198.18898 -198.18898 -0.00012217793 -0.00014830212 -0.00016738785 -5.0843824e-05 -198.18898 0 44300 -198.18898 -198.18898 -1.1338801e-06 -8.5110539e-07 -1.1634793e-06 -1.3870557e-06 -198.18898 0 44324 -198.18898 -198.18898 -9.3398052e-11 3.7710947e-07 1.4214485e-07 -5.1953452e-07 -198.18898 0 Loop time of 17.3764 on 1 procs for 995 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 = -198.18894557 -198.188982658 -198.188982658 Force two-norm initial, final = 0.0855078 2.11451e-09 Force max component initial, final = 0.08401 1.6672e-09 Final line search alpha, max atom move = 1 1.6672e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 91.40 Neigh | 0.24372 | 0.24372 | 0.24372 | 0.0 | 1.40 Comm | 0.31759 | 0.31759 | 0.31759 | 0.0 | 1.83 Output | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.12 Modify | 0.002692 | 0.002692 | 0.002692 | 0.0 | 0.02 Other | | 0.9102 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 44324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44324 -198.19165 -198.19165 1.8028261 15.159541 -4.877901 -4.8731612 -198.19165 0 44400 -198.19165 -198.19165 0.13647653 0.44408711 0.17540548 -0.210063 -198.19165 0 44500 -198.19165 -198.19165 0.0031187134 0.0016846418 0.0092759454 -0.0016044469 -198.19165 0 44600 -198.19165 -198.19165 0.00075359121 0.00083148894 0.0006751145 0.0007541702 -198.19165 0 44700 -198.19165 -198.19165 5.1412721e-05 0.00010705242 4.457501e-05 2.6107376e-06 -198.19165 0 44800 -198.19165 -198.19165 -2.5098879e-06 -3.1438199e-06 -7.9999541e-07 -3.5858485e-06 -198.19165 0 44900 -198.19165 -198.19165 5.2358841e-07 2.8079983e-07 8.1315924e-07 4.7680617e-07 -198.19165 0 45000 -198.19165 -198.19165 -8.3592152e-08 -1.8124488e-07 -1.2504162e-07 5.5510044e-08 -198.19165 0 45100 -198.19165 -198.19165 -3.5068613e-08 -2.7653297e-08 -4.6320502e-08 -3.123204e-08 -198.19165 0 45200 -198.19165 -198.19165 -3.1844125e-10 4.6482657e-10 4.6407085e-11 -1.4665574e-09 -198.19165 0 45300 -198.19165 -198.19165 -1.5263758e-10 -5.2805208e-10 1.3771187e-10 -6.7572518e-11 -198.19165 0 45324 -198.19165 -198.19165 7.9975944e-10 1.2071071e-09 5.4551382e-10 6.4665742e-10 -198.19165 0 Loop time of 17.2858 on 1 procs for 1000 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 = -198.191650553 -198.191654398 -198.191654398 Force two-norm initial, final = 0.0535422 4.85155e-12 Force max component initial, final = 0.0486438 3.87317e-12 Final line search alpha, max atom move = 1 3.87317e-12 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 91.73 Neigh | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.01 Comm | 0.38556 | 0.38556 | 0.38556 | 0.0 | 2.23 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0020871 | 0.0020871 | 0.0020871 | 0.0 | 0.01 Other | | 1.039 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23052 ave 23052 max 23052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23052 Ave neighs/atom = 198.724 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 : 45324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45324 -198.19447 -198.19447 -1.2811973 7.3419515 -5.2069813 -5.9785621 -198.19447 0 45400 -198.19448 -198.19448 -0.16602247 0.02963075 -0.24541412 -0.28228405 -198.19448 0 45500 -198.19448 -198.19448 -0.013791375 -0.17416435 0.032212079 0.10057814 -198.19448 0 45600 -198.19448 -198.19448 -0.06092897 -0.049548598 -0.054257802 -0.07898051 -198.19448 0 45700 -198.19448 -198.19448 -9.3530833e-05 -0.0088320131 0.0084482325 0.00010318802 -198.19448 0 45800 -198.19448 -198.19448 -7.2833916e-06 -0.00012784661 0.00013235414 -2.635771e-05 -198.19448 0 45900 -198.19448 -198.19448 -1.7488962e-07 -4.837821e-06 -4.5751329e-07 4.7706655e-06 -198.19448 0 46000 -198.19448 -198.19448 -7.0066299e-09 -9.9050781e-09 -6.5726287e-09 -4.5421829e-09 -198.19448 0 46100 -198.19448 -198.19448 -2.0524238e-09 -1.5795466e-09 -8.3719073e-10 -3.7405342e-09 -198.19448 0 46162 -198.19448 -198.19448 -8.5669913e-11 -6.1057756e-10 -1.9740983e-10 5.5097766e-10 -198.19448 0 Loop time of 14.5419 on 1 procs for 838 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 = -198.194472678 -198.19447667 -198.19447667 Force two-norm initial, final = 0.0349166 3.27111e-12 Force max component initial, final = 0.023559 1.95916e-12 Final line search alpha, max atom move = 1 1.95916e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.514 | 13.514 | 13.514 | 0.0 | 92.93 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 0.19 Comm | 0.2814 | 0.2814 | 0.2814 | 0.0 | 1.94 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.7177 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 46162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46162 -198.19742 -198.19742 -1.3249283 7.8319611 -5.5347222 -6.2720238 -198.19742 0 46200 -198.19742 -198.19742 -0.047895892 -0.13989116 0.16759776 -0.17139427 -198.19742 0 46300 -198.19742 -198.19742 -0.0165553 0.075021139 0.041481835 -0.16616887 -198.19742 0 46400 -198.19742 -198.19742 -0.032347601 -0.13479702 0.076043717 -0.038289501 -198.19742 0 46500 -198.19742 -198.19742 -0.0087877797 0.0013327325 -0.098516448 0.070820376 -198.19742 0 46600 -198.19742 -198.19742 7.3374352e-05 -0.00016849357 0.00028524006 0.00010337656 -198.19742 0 46675 -198.19742 -198.19742 -7.5457288e-05 -5.5835611e-05 -3.8685238e-05 -0.00013185101 -198.19742 0 Loop time of 8.98049 on 1 procs for 513 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 = -198.197416217 -198.19742064 -198.19742064 Force two-norm initial, final = 0.0370239 4.81708e-07 Force max component initial, final = 0.0251312 4.23087e-07 Final line search alpha, max atom move = 1 4.23087e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4376 | 8.4376 | 8.4376 | 0.0 | 93.96 Neigh | 0.049255 | 0.049255 | 0.049255 | 0.0 | 0.55 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 1.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.02 Other | | 0.3703 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 46675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46675 -198.20053 -198.20053 -4.4286656 2.2464146 -8.1822009 -7.3502104 -198.20053 0 46700 -198.20053 -198.20053 -0.31025739 -0.33854291 -0.24657586 -0.34565341 -198.20053 0 46800 -198.20053 -198.20053 0.23243433 -0.42865503 0.1147493 1.0112087 -198.20053 0 46900 -198.20053 -198.20053 0.1241203 0.11870322 0.098162261 0.15549541 -198.20053 0 47000 -198.20053 -198.20053 0.003164501 -0.0019679014 -0.0024908481 0.013952253 -198.20053 0 47087 -198.20053 -198.20053 -0.00016252262 0.00012507381 8.9055709e-05 -0.00070169737 -198.20053 0 Loop time of 7.12979 on 1 procs for 412 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 = -198.200527665 -198.200534168 -198.200534168 Force two-norm initial, final = 0.0364315 3.95238e-06 Force max component initial, final = 0.0262548 2.25156e-06 Final line search alpha, max atom move = 1 2.25156e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4475 | 6.4475 | 6.4475 | 0.0 | 90.43 Neigh | 0.023698 | 0.023698 | 0.023698 | 0.0 | 0.33 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 1.45 Output | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.30 Modify | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.30 Other | | 0.5125 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23060 ave 23060 max 23060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23060 Ave neighs/atom = 198.793 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 : 47087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47087 -198.20386 -198.20386 -1.5373078 8.4640023 -6.2246349 -6.8512907 -198.20386 0 47100 -198.20386 -198.20386 -1.3344197 0.2664993 -2.61613 -1.6536285 -198.20386 0 47200 -198.20386 -198.20386 -0.047947513 -0.027633335 -0.1132346 -0.0029746009 -198.20386 0 47300 -198.20386 -198.20386 0.0068600244 0.044284876 -0.033436563 0.0097317601 -198.20386 0 47400 -198.20386 -198.20386 0.050373567 0.068955282 0.015067007 0.067098412 -198.20386 0 47500 -198.20386 -198.20386 -0.016037231 -0.012560377 -0.017377706 -0.018173612 -198.20386 0 47600 -198.20386 -198.20386 2.7764011e-06 8.4369709e-05 2.6521569e-05 -0.00010256207 -198.20386 0 47631 -198.20386 -198.20386 -3.5699355e-08 -8.8293097e-07 1.0759698e-06 -3.0013689e-07 -198.20386 0 Loop time of 9.46112 on 1 procs for 544 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 = -198.203857215 -198.203862529 -198.203862529 Force two-norm initial, final = 0.0405259 2.40825e-08 Force max component initial, final = 0.0271583 5.49243e-09 Final line search alpha, max atom move = 1 5.49243e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6817 | 8.6817 | 8.6817 | 0.0 | 91.76 Neigh | 0.044939 | 0.044939 | 0.044939 | 0.0 | 0.47 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 1.51 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.01 Other | | 0.5907 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 47631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47631 -198.20728 -198.20728 -1.5703759 8.9191168 -6.5424027 -7.0878419 -198.20728 0 47700 -198.20729 -198.20729 0.0039027976 -0.0014531408 -0.020735467 0.033897001 -198.20729 0 47800 -198.20729 -198.20729 0.0076222092 0.0068855973 0.010992118 0.0049889126 -198.20729 0 47900 -198.20729 -198.20729 1.7877782e-05 -0.00012859205 1.9320166e-05 0.00016290522 -198.20729 0 47974 -198.20729 -198.20729 6.7439698e-06 -3.6401136e-07 1.2095902e-05 8.5000191e-06 -198.20729 0 Loop time of 5.97857 on 1 procs for 343 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 = -198.207282624 -198.207288353 -198.207288353 Force two-norm initial, final = 0.0424402 4.99811e-08 Force max component initial, final = 0.0286184 3.88122e-08 Final line search alpha, max atom move = 1 3.88122e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5335 | 5.5335 | 5.5335 | 0.0 | 92.56 Neigh | 0.071213 | 0.071213 | 0.071213 | 0.0 | 1.19 Comm | 0.05444 | 0.05444 | 0.05444 | 0.0 | 0.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.30 Other | | 0.3014 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 47974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47974 -198.2108 -198.2108 -1.5994973 9.3613543 -6.8558384 -7.3040079 -198.2108 0 48000 -198.2108 -198.2108 0.06978919 -0.27410067 0.16927275 0.31419549 -198.2108 0 48100 -198.2108 -198.2108 -0.047098364 -0.041841527 -0.065658227 -0.033795339 -198.2108 0 48200 -198.2108 -198.2108 -0.040276432 -0.0084407448 -0.00067238821 -0.11171616 -198.2108 0 48300 -198.2108 -198.2108 0.0028885051 0.039933496 0.029423857 -0.060691838 -198.2108 0 48400 -198.2108 -198.2108 -2.014727e-05 -0.00060159547 0.00052671286 1.4440804e-05 -198.2108 0 48500 -198.2108 -198.2108 -2.5528628e-05 -2.2520816e-05 -2.1670281e-05 -3.2394786e-05 -198.2108 0 48600 -198.2108 -198.2108 -1.2720611e-06 -1.6912529e-06 -3.3294846e-06 1.2045541e-06 -198.2108 0 48700 -198.2108 -198.2108 -6.5024165e-10 3.7975423e-10 -3.4408259e-09 1.1103467e-09 -198.2108 0 48800 -198.2108 -198.2108 -5.6133282e-10 -1.9321726e-09 -2.4927954e-10 4.9745366e-10 -198.2108 0 48845 -198.2108 -198.2108 -1.7947688e-10 -4.5077804e-10 -4.5493082e-10 3.6727822e-10 -198.2108 0 Loop time of 15.0264 on 1 procs for 871 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 = -198.210796153 -198.210802286 -198.210802286 Force two-norm initial, final = 0.0442858 2.77731e-12 Force max component initial, final = 0.030037 1.45973e-12 Final line search alpha, max atom move = 1 1.45973e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 92.60 Neigh | 0.062215 | 0.062215 | 0.062215 | 0.0 | 0.41 Comm | 0.16231 | 0.16231 | 0.16231 | 0.0 | 1.08 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.01 Other | | 0.8848 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23100 ave 23100 max 23100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23100 Ave neighs/atom = 199.138 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 : 48845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48845 -198.21449 -198.21449 -7.7479032 -4.6334964 -9.5114877 -9.0987255 -198.21449 0 48900 -198.2145 -198.2145 0.024915007 0.017116452 0.075986156 -0.018357586 -198.2145 0 49000 -198.2145 -198.2145 -0.0087830723 -0.025406757 -0.00052127679 -0.00042118264 -198.2145 0 49100 -198.2145 -198.2145 -0.01677753 0.013618848 -0.017855661 -0.046095778 -198.2145 0 49200 -198.2145 -198.2145 0.02725383 0.028771494 0.02493395 0.028056046 -198.2145 0 49300 -198.2145 -198.2145 2.425385e-06 2.5000249e-05 -3.65977e-05 1.8873606e-05 -198.2145 0 49400 -198.2145 -198.2145 7.2240757e-07 2.3002105e-06 -6.9757058e-07 5.6458281e-07 -198.2145 0 49458 -198.2145 -198.2145 9.0581419e-09 2.6752931e-08 4.6042658e-08 -4.5621164e-08 -198.2145 0 Loop time of 10.645 on 1 procs for 613 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 = -198.214491781 -198.214500397 -198.214500397 Force two-norm initial, final = 0.0452266 2.43863e-10 Force max component initial, final = 0.0305185 1.47728e-10 Final line search alpha, max atom move = 1 1.47728e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7647 | 9.7647 | 9.7647 | 0.0 | 91.73 Neigh | 0.045551 | 0.045551 | 0.045551 | 0.0 | 0.43 Comm | 0.18706 | 0.18706 | 0.18706 | 0.0 | 1.76 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.01 Other | | 0.6463 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23124 ave 23124 max 23124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23124 Ave neighs/atom = 199.345 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 : 49458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49458 -198.21834 -198.21834 -4.8133464 7.3377012 -6.9405175 -14.837223 -198.21834 0 49500 -198.21836 -198.21836 -1.0548488 -4.4199767 -3.3221747 4.5776051 -198.21836 0 49600 -198.21837 -198.21837 -0.81587352 -1.4002802 -1.3321075 0.28476719 -198.21837 0 49700 -198.21837 -198.21837 -0.49499025 -1.0101343 -0.94527026 0.47043385 -198.21837 0 49800 -198.21837 -198.21837 -0.28737832 -0.67901233 -0.60959058 0.42646795 -198.21837 0 49900 -198.21837 -198.21837 0.48355506 0.66282552 0.31533758 0.47250208 -198.21837 0 50000 -198.21837 -198.21837 -0.023749835 -0.10429894 0.046758814 -0.013709385 -198.21837 0 50100 -198.21837 -198.21837 -0.03362381 0.073449296 -0.12357764 -0.050743082 -198.21837 0 50200 -198.21837 -198.21837 0.032356357 0.13937939 0.08278385 -0.12509416 -198.21837 0 50300 -198.21837 -198.21837 0.014986433 0.080905374 0.025120838 -0.061066913 -198.21837 0 50400 -198.21837 -198.21837 0.077963868 0.06955137 0.071978256 0.092361978 -198.21837 0 50500 -198.21837 -198.21837 0.031131235 0.14839371 -0.13377856 0.078778549 -198.21837 0 50600 -198.21837 -198.21837 0.00076029523 0.00067853925 0.00074742667 0.00085491976 -198.21837 0 50700 -198.21837 -198.21837 -0.00075840764 -0.00082903448 -0.00068534075 -0.00076084767 -198.21837 0 50799 -198.21837 -198.21837 2.1516021e-06 2.1398936e-06 2.1083324e-06 2.2065805e-06 -198.21837 0 Loop time of 23.5645 on 1 procs for 1341 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 = -198.218336051 -198.21837251 -198.21837251 Force two-norm initial, final = 0.0581181 1.6101e-08 Force max component initial, final = 0.0476043 7.07979e-09 Final line search alpha, max atom move = 1 7.07979e-09 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.453 | 21.453 | 21.453 | 0.0 | 91.04 Neigh | 0.3132 | 0.3132 | 0.3132 | 0.0 | 1.33 Comm | 0.40842 | 0.40842 | 0.40842 | 0.0 | 1.73 Output | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.07 Modify | 0.043533 | 0.043533 | 0.043533 | 0.0 | 0.18 Other | | 1.33 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 Neighbor list builds = 56 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 : 50799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50799 -198.22232 -198.22232 16.264072 21.315625 -6.1155336 33.592124 -198.22232 0 50800 -198.22233 -198.22233 -6.4220457 -2.4906259 -13.867811 -2.9077006 -198.22233 0 50900 -198.22239 -198.22239 0.59647421 0.33186518 1.1913894 0.26616801 -198.22239 0 51000 -198.2224 -198.2224 0.088440694 0.36004562 -0.23850199 0.14377845 -198.2224 0 51100 -198.22241 -198.22241 0.09666878 0.12050222 -0.032071458 0.20157557 -198.22241 0 51200 -198.22241 -198.22241 -0.1338092 -0.53448896 0.17845093 -0.04538956 -198.22241 0 51300 -198.22241 -198.22241 -0.0050710843 0.01855271 0.020630268 -0.054396232 -198.22241 0 51400 -198.22241 -198.22241 -0.00018879442 -0.0001591558 -0.00027722235 -0.0001300051 -198.22241 0 51500 -198.22241 -198.22241 -4.5928467e-06 1.5922785e-05 -4.9421921e-06 -2.4759133e-05 -198.22241 0 51589 -198.22241 -198.22241 3.4697597e-08 3.8894119e-08 3.1160924e-08 3.4037747e-08 -198.22241 0 Loop time of 14.2266 on 1 procs for 790 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 = -198.222323315 -198.222406238 -198.222406238 Force two-norm initial, final = 0.129363 1.94719e-10 Force max component initial, final = 0.107771 1.24785e-10 Final line search alpha, max atom move = 1 1.24785e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.6 | 12.6 | 12.6 | 0.0 | 88.57 Neigh | 0.56572 | 0.56572 | 0.56572 | 0.0 | 3.98 Comm | 0.18263 | 0.18263 | 0.18263 | 0.0 | 1.28 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 0.8759 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 51589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51589 -198.22651 -198.22651 -1.9608323 10.751785 -8.1014428 -8.5328394 -198.22651 0 51600 -198.22651 -198.22651 0.054967631 -0.0059936489 0.046394338 0.1245022 -198.22651 0 51700 -198.22652 -198.22652 0.16561656 0.19993538 0.12490512 0.17200917 -198.22652 0 51800 -198.22652 -198.22652 0.087536118 0.072464901 0.23155108 -0.041407624 -198.22652 0 51900 -198.22652 -198.22652 0.10375254 0.041988122 0.14270333 0.12656616 -198.22652 0 52000 -198.22652 -198.22652 0.0080721443 0.012743499 0.0054571241 0.0060158101 -198.22652 0 52100 -198.22652 -198.22652 0.0027575149 0.0026695827 -8.0790331e-05 0.0056837523 -198.22652 0 52200 -198.22652 -198.22652 0.00045159085 0.00074615341 0.00040045661 0.00020816253 -198.22652 0 52300 -198.22652 -198.22652 -1.2819133e-08 -9.9402856e-09 6.0622217e-09 -3.4579335e-08 -198.22652 0 52400 -198.22652 -198.22652 3.9688228e-08 2.1273131e-08 5.9057383e-08 3.8734171e-08 -198.22652 0 52500 -198.22652 -198.22652 1.5171803e-10 -3.2031295e-10 -6.6178812e-10 1.4372552e-09 -198.22652 0 52565 -198.22652 -198.22652 -3.6261643e-10 -1.5999736e-09 -3.6809098e-10 8.8021528e-10 -198.22652 0 Loop time of 16.9308 on 1 procs for 976 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 = -198.226508421 -198.226516274 -198.226516274 Force two-norm initial, final = 0.0514481 8.50808e-12 Force max component initial, final = 0.0344975 5.13328e-12 Final line search alpha, max atom move = 1 5.13328e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 91.72 Neigh | 0.024417 | 0.024417 | 0.024417 | 0.0 | 0.14 Comm | 0.38206 | 0.38206 | 0.38206 | 0.0 | 2.26 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.01 Other | | 0.9937 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 52565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52565 -198.23065 -198.23065 -1.96761 11.11486 -8.3898962 -8.6277941 -198.23065 0 52600 -198.23066 -198.23066 0.20320175 0.58217539 0.021919579 0.0055102815 -198.23066 0 52700 -198.23066 -198.23066 6.8222215e-05 -0.0012508715 -0.0013128469 0.002768385 -198.23066 0 52800 -198.23066 -198.23066 -8.5863678e-05 2.4071814e-06 -0.00027096016 1.0961939e-05 -198.23066 0 52900 -198.23066 -198.23066 -1.3794491e-05 -8.3758927e-06 -7.1583248e-06 -2.5849257e-05 -198.23066 0 53000 -198.23066 -198.23066 1.8486678e-08 1.9246095e-08 2.3569607e-08 1.2644333e-08 -198.23066 0 53100 -198.23066 -198.23066 -8.0439949e-10 4.8295594e-09 1.1684775e-09 -8.4112354e-09 -198.23066 0 53140 -198.23066 -198.23066 -1.8887275e-09 -2.3527987e-09 -3.6935953e-10 -2.9440243e-09 -198.23066 0 Loop time of 9.90008 on 1 procs for 575 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 = -198.230653712 -198.230661839 -198.230661839 Force two-norm initial, final = 0.0528698 1.2699e-11 Force max component initial, final = 0.035662 9.44603e-12 Final line search alpha, max atom move = 1 9.44603e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1172 | 9.1172 | 9.1172 | 0.0 | 92.09 Neigh | 0.030136 | 0.030136 | 0.030136 | 0.0 | 0.30 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 1.55 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.5979 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 53140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53140 -198.23482 -198.23482 -1.9690406 11.460463 -8.6723017 -8.6952836 -198.23482 0 53200 -198.23483 -198.23483 0.37939519 0.34051896 0.4912408 0.30642581 -198.23483 0 53300 -198.23483 -198.23483 -0.030869556 -0.32301983 -0.071507517 0.30191868 -198.23483 0 53400 -198.23483 -198.23483 -0.079586076 -0.078735165 -0.037101131 -0.12292193 -198.23483 0 53500 -198.23483 -198.23483 -0.0016470692 0.029984691 0.0085008159 -0.043426715 -198.23483 0 53600 -198.23483 -198.23483 0.005863624 0.010836914 0.0071613523 -0.00040739451 -198.23483 0 53687 -198.23483 -198.23483 -5.9552061e-05 -0.00039189883 0.00017263894 4.0603707e-05 -198.23483 0 Loop time of 9.54557 on 1 procs for 547 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 = -198.2348222 -198.234830558 -198.234830558 Force two-norm initial, final = 0.0542014 1.38756e-06 Force max component initial, final = 0.0367705 1.25732e-06 Final line search alpha, max atom move = 1 1.25732e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7742 | 8.7742 | 8.7742 | 0.0 | 91.92 Neigh | 0.070274 | 0.070274 | 0.070274 | 0.0 | 0.74 Comm | 0.18958 | 0.18958 | 0.18958 | 0.0 | 1.99 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.01 Other | | 0.5102 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 53687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53687 -198.239 -198.239 -1.9649855 11.787435 -8.9481367 -8.7342546 -198.239 0 53700 -198.23901 -198.23901 -2.5195326 -2.1250835 -3.0976352 -2.3358791 -198.23901 0 53800 -198.23901 -198.23901 -0.0071801716 0.1251886 -0.17096013 0.024231018 -198.23901 0 53900 -198.23901 -198.23901 0.0010543897 0.010669404 -0.013574052 0.0060678172 -198.23901 0 54000 -198.23901 -198.23901 -2.465764e-06 6.8643232e-05 -0.00019976919 0.00012372867 -198.23901 0 54100 -198.23901 -198.23901 5.7473118e-06 9.2408907e-06 4.7064891e-06 3.2945555e-06 -198.23901 0 54200 -198.23901 -198.23901 2.9898515e-10 2.0812059e-09 -5.000931e-09 3.8166806e-09 -198.23901 0 54225 -198.23901 -198.23901 -1.010968e-09 -1.8622492e-09 6.6831484e-09 -7.8538031e-09 -198.23901 0 Loop time of 9.31843 on 1 procs for 538 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 = -198.239001022 -198.239009567 -198.239009567 Force two-norm initial, final = 0.0554388 3.40829e-11 Force max component initial, final = 0.0378191 2.51987e-11 Final line search alpha, max atom move = 1 2.51987e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5455 | 8.5455 | 8.5455 | 0.0 | 91.71 Neigh | 0.0082693 | 0.0082693 | 0.0082693 | 0.0 | 0.09 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 1.14 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.6566 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 54225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54225 -198.24318 -198.24318 -1.955074 12.096188 -9.2175634 -8.7438469 -198.24318 0 54300 -198.24319 -198.24319 0.010481736 -0.045716259 -0.016209628 0.093371094 -198.24319 0 54400 -198.24319 -198.24319 0.010664691 0.010617549 0.0027590864 0.018617437 -198.24319 0 54500 -198.24319 -198.24319 0.0059924389 -0.016216979 -0.0029366902 0.037130985 -198.24319 0 54600 -198.24319 -198.24319 9.5951165e-06 1.3570575e-05 4.4227129e-06 1.0792061e-05 -198.24319 0 54700 -198.24319 -198.24319 4.4132566e-07 3.7882464e-06 2.8541169e-06 -5.3183863e-06 -198.24319 0 54800 -198.24319 -198.24319 7.4954567e-10 1.3579293e-08 4.0877988e-09 -1.5418455e-08 -198.24319 0 54900 -198.24319 -198.24319 2.2836813e-10 2.1359785e-10 4.9910081e-11 4.2159644e-10 -198.24319 0 54907 -198.24319 -198.24319 -3.8848601e-09 -2.3565834e-10 -5.5881481e-09 -5.830774e-09 -198.24319 0 Loop time of 12.0142 on 1 procs for 682 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 = -198.243176836 -198.243185519 -198.243185519 Force two-norm initial, final = 0.0565831 2.60439e-11 Force max component initial, final = 0.0388092 1.87076e-11 Final line search alpha, max atom move = 1 1.87076e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 92.91 Neigh | 0.028656 | 0.028656 | 0.028656 | 0.0 | 0.24 Comm | 0.22805 | 0.22805 | 0.22805 | 0.0 | 1.90 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.5937 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 54907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54907 -198.24734 -198.24734 -1.9392999 12.384788 -9.4796985 -8.7229896 -198.24734 0 55000 -198.24734 -198.24734 0.17164373 0.27087765 0.18409068 0.059962847 -198.24734 0 55100 -198.24734 -198.24734 -0.020032751 0.084454617 0.025484739 -0.17003761 -198.24734 0 55200 -198.24734 -198.24734 -0.02512739 0.0079255845 -0.013250977 -0.070056779 -198.24734 0 55300 -198.24734 -198.24734 -0.001602758 -0.0015626685 -0.001517787 -0.0017278186 -198.24734 0 55400 -198.24734 -198.24734 -4.4125779e-05 -5.1880995e-05 -0.00010121328 2.0716936e-05 -198.24734 0 55500 -198.24734 -198.24734 -2.2870106e-07 -5.1136264e-06 5.9994182e-06 -1.571895e-06 -198.24734 0 55600 -198.24734 -198.24734 -4.3999208e-10 1.0023823e-08 7.4048179e-09 -1.8748617e-08 -198.24734 0 55700 -198.24734 -198.24734 5.971749e-10 -5.4819859e-10 1.8112236e-09 5.2849971e-10 -198.24734 0 55771 -198.24734 -198.24734 2.4630527e-10 -9.0988451e-10 1.1602226e-10 1.532778e-09 -198.24734 0 Loop time of 14.2128 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 = -198.247335837 -198.247344607 -198.247344607 Force two-norm initial, final = 0.057628 7.20005e-12 Force max component initial, final = 0.0397347 4.91775e-12 Final line search alpha, max atom move = 1 4.91775e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 92.57 Neigh | 0.091166 | 0.091166 | 0.091166 | 0.0 | 0.64 Comm | 0.3043 | 0.3043 | 0.3043 | 0.0 | 2.14 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.01 Other | | 0.6584 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 55771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55771 -198.25146 -198.25146 -1.9174273 12.652877 -9.7343449 -8.6708143 -198.25146 0 55800 -198.25147 -198.25147 -0.5380412 0.074455378 -0.76598044 -0.92259854 -198.25147 0 55900 -198.25147 -198.25147 -0.0070100471 -0.03116877 -0.028841242 0.038979871 -198.25147 0 56000 -198.25147 -198.25147 -4.1017884e-06 -9.8006482e-06 -9.8097104e-06 7.3049935e-06 -198.25147 0 56100 -198.25147 -198.25147 -1.2940099e-06 -1.3372089e-06 -1.3619693e-06 -1.1828514e-06 -198.25147 0 56128 -198.25147 -198.25147 1.5009826e-09 -2.2489895e-08 4.4789654e-08 -1.7796811e-08 -198.25147 0 Loop time of 5.83604 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.25146377 -198.251472575 -198.251472575 Force two-norm initial, final = 0.0585728 9.76313e-10 Force max component initial, final = 0.0405943 2.49833e-10 Final line search alpha, max atom move = 1 2.49833e-10 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2579 | 5.2579 | 5.2579 | 0.0 | 90.09 Neigh | 0.048254 | 0.048254 | 0.048254 | 0.0 | 0.83 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 2.06 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Other | | 0.4089 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 56128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56128 -198.25555 -198.25555 -1.889289 12.899716 -9.9811268 -8.5864557 -198.25555 0 56200 -198.25555 -198.25555 -0.012801062 -0.087846193 0.01838196 0.031061046 -198.25555 0 56300 -198.25555 -198.25555 -0.0014584735 -0.068099627 0.058615641 0.005108566 -198.25555 0 56400 -198.25555 -198.25555 0.0016705809 -0.0081948018 -0.0021617287 0.015368273 -198.25555 0 56500 -198.25555 -198.25555 0.00043585011 5.3604106e-05 1.2032465e-05 0.0012419138 -198.25555 0 56588 -198.25555 -198.25555 -1.9011463e-06 -4.796089e-06 1.1378845e-06 -2.0452343e-06 -198.25555 0 Loop time of 7.59246 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.255545957 -198.255554741 -198.255554741 Force two-norm initial, final = 0.0594155 7.6955e-08 Force max component initial, final = 0.0413858 1.79415e-08 Final line search alpha, max atom move = 0.5 8.97077e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.098 | 7.098 | 7.098 | 0.0 | 93.49 Neigh | 0.0080981 | 0.0080981 | 0.0080981 | 0.0 | 0.11 Comm | 0.21897 | 0.21897 | 0.21897 | 0.0 | 2.88 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.2663 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 56588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56588 -198.25957 -198.25957 -1.85473 13.124574 -10.219664 -8.4691 -198.25957 0 56600 -198.25957 -198.25957 -0.043210259 0.2839829 -0.22565772 -0.18795595 -198.25957 0 56700 -198.25958 -198.25958 -0.0040006982 -0.0045974397 -0.0249465 0.017541845 -198.25958 0 56800 -198.25958 -198.25958 -0.00014437715 -0.00020182774 -0.00013478692 -9.6516792e-05 -198.25958 0 56900 -198.25958 -198.25958 -0.00029490969 -0.00045580369 -0.00024686291 -0.00018206247 -198.25958 0 57000 -198.25958 -198.25958 -1.4878425e-08 1.7761424e-08 -7.3300908e-08 1.0904209e-08 -198.25958 0 57066 -198.25958 -198.25958 7.4766072e-09 -9.2566233e-09 4.9488729e-08 -1.7802284e-08 -198.25958 0 Loop time of 7.87021 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.259567311 -198.25957602 -198.25957602 Force two-norm initial, final = 0.0601546 1.72109e-10 Force max component initial, final = 0.0421067 1.58777e-10 Final line search alpha, max atom move = 1 1.58777e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2524 | 7.2524 | 7.2524 | 0.0 | 92.15 Neigh | 0.030203 | 0.030203 | 0.030203 | 0.0 | 0.38 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 1.29 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.4848 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 57066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57066 -198.26351 -198.26351 -1.8135993 13.326757 -10.449575 -8.3179795 -198.26351 0 57100 -198.26352 -198.26352 0.046276849 0.40652416 -0.45851902 0.19082541 -198.26352 0 57200 -198.26352 -198.26352 -0.033306844 -0.036539142 -0.01959455 -0.043786841 -198.26352 0 57300 -198.26352 -198.26352 -0.026828473 -0.059956881 0.018685374 -0.039213911 -198.26352 0 57400 -198.26352 -198.26352 -0.0095756713 -0.014221585 -0.0014744964 -0.013030932 -198.26352 0 57500 -198.26352 -198.26352 -0.00012947342 -0.00042416463 0.00077178687 -0.00073604251 -198.26352 0 57600 -198.26352 -198.26352 -1.1844574e-05 -7.9909521e-06 -3.8543548e-06 -2.3688415e-05 -198.26352 0 57700 -198.26352 -198.26352 -6.412859e-07 -5.996674e-07 -4.441154e-07 -8.800749e-07 -198.26352 0 57800 -198.26352 -198.26352 1.685952e-10 3.2060658e-10 5.712385e-10 -3.8605947e-10 -198.26352 0 57805 -198.26352 -198.26352 5.8925167e-11 -2.1518432e-10 -3.8678316e-10 7.7874298e-10 -198.26352 0 Loop time of 12.102 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.263512371 -198.263520949 -198.263520949 Force two-norm initial, final = 0.0607892 3.99876e-12 Force max component initial, final = 0.0427549 2.4984e-12 Final line search alpha, max atom move = 1 2.4984e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.155 | 11.155 | 11.155 | 0.0 | 92.17 Neigh | 0.08155 | 0.08155 | 0.08155 | 0.0 | 0.67 Comm | 0.25278 | 0.25278 | 0.25278 | 0.0 | 2.09 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.6111 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 57805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57805 -198.26737 -198.26737 -1.7657704 13.505564 -10.670475 -8.1324007 -198.26737 0 57900 -198.26737 -198.26737 0.28094844 0.090148912 0.40772862 0.34496779 -198.26737 0 58000 -198.26737 -198.26737 0.025756633 -0.0091140518 0.087556586 -0.001172635 -198.26737 0 58100 -198.26737 -198.26737 0.018570768 0.085883968 0.019903579 -0.050075243 -198.26737 0 58193 -198.26737 -198.26737 -0.0097003635 -0.011958075 -0.008400587 -0.0087424288 -198.26737 0 Loop time of 6.38247 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267365327 -198.267373717 -198.267373717 Force two-norm initial, final = 0.0613186 5.85097e-05 Force max component initial, final = 0.043328 3.83607e-05 Final line search alpha, max atom move = 1 3.83607e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7849 | 5.7849 | 5.7849 | 0.0 | 90.64 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 0.45 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 2.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.017059 | 0.017059 | 0.017059 | 0.0 | 0.27 Other | | 0.418 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 58193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58193 -198.27111 -198.27111 -1.7208149 13.648301 -10.890314 -7.9204311 -198.27111 0 58200 -198.27112 -198.27112 0.31283355 0.6266039 0.030534339 0.28136242 -198.27112 0 58300 -198.27112 -198.27112 -0.15937442 0.012159218 -0.11009871 -0.38018377 -198.27112 0 58400 -198.27112 -198.27112 -0.19403445 -0.29834838 -0.12136346 -0.16239153 -198.27112 0 58500 -198.27112 -198.27112 -0.066170006 -0.14741659 -0.032286894 -0.018806538 -198.27112 0 58600 -198.27112 -198.27112 0.0043559353 -0.020956407 0.02157081 0.012453403 -198.27112 0 58700 -198.27112 -198.27112 -0.00010400593 -0.002735758 0.00071892619 0.001704814 -198.27112 0 58781 -198.27112 -198.27112 1.3644691e-05 1.6564267e-05 3.4015657e-05 -9.6458525e-06 -198.27112 0 Loop time of 9.64988 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.271110028 -198.271118203 -198.271118203 Force two-norm initial, final = 0.0617413 1.43713e-07 Force max component initial, final = 0.0437855 1.09131e-07 Final line search alpha, max atom move = 1 1.09131e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9157 | 8.9157 | 8.9157 | 0.0 | 92.39 Neigh | 0.071141 | 0.071141 | 0.071141 | 0.0 | 0.74 Comm | 0.16415 | 0.16415 | 0.16415 | 0.0 | 1.70 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.01 Other | | 0.4976 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 58781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58781 -198.27473 -198.27473 -1.6495405 13.79046 -11.083669 -7.6554123 -198.27473 0 58800 -198.27474 -198.27474 -0.0038882431 -0.13542275 -0.46990895 0.59366697 -198.27474 0 58900 -198.27474 -198.27474 0.10693061 0.15532091 0.140247 0.025223904 -198.27474 0 59000 -198.27474 -198.27474 -0.090042604 -0.092284907 -0.026201227 -0.15164168 -198.27474 0 59100 -198.27474 -198.27474 0.031808743 -0.063980019 0.029279652 0.1301266 -198.27474 0 59200 -198.27474 -198.27474 -0.00078342526 -0.00035937896 -0.00061665384 -0.001374243 -198.27474 0 59300 -198.27474 -198.27474 -0.00014514507 -0.00032791736 -0.00029618562 0.00018866779 -198.27474 0 59400 -198.27474 -198.27474 -1.3862478e-07 -4.5713021e-07 1.9123574e-07 -1.4997986e-07 -198.27474 0 59500 -198.27474 -198.27474 -4.9338259e-09 -6.2996572e-09 4.0031037e-10 -8.9021309e-09 -198.27474 0 59600 -198.27474 -198.27474 -1.2680681e-10 -1.335023e-10 2.6185643e-10 -5.0877455e-10 -198.27474 0 59632 -198.27474 -198.27474 1.3188576e-09 -3.0092878e-10 2.2357046e-09 2.021797e-09 -198.27474 0 Loop time of 13.9203 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.274730141 -198.274738004 -198.274738004 Force two-norm initial, final = 0.0620616 9.8288e-12 Force max component initial, final = 0.0442411 7.17263e-12 Final line search alpha, max atom move = 1 7.17263e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.885 | 12.885 | 12.885 | 0.0 | 92.56 Neigh | 0.04625 | 0.04625 | 0.04625 | 0.0 | 0.33 Comm | 0.24203 | 0.24203 | 0.24203 | 0.0 | 1.74 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.13 Other | | 0.7286 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 59632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59632 -198.27821 -198.27821 -1.5809777 13.89528 -11.27527 -7.3629437 -198.27821 0 59700 -198.27822 -198.27822 -0.70260415 -0.70924647 -0.96867471 -0.42989128 -198.27822 0 59800 -198.27822 -198.27822 0.16456159 0.091631985 0.071184539 0.33086824 -198.27822 0 59900 -198.27822 -198.27822 -0.013839102 0.047335292 0.021043618 -0.10989622 -198.27822 0 60000 -198.27822 -198.27822 -0.0051763251 -0.0027366377 -0.0094015909 -0.0033907467 -198.27822 0 60100 -198.27822 -198.27822 -0.0067968815 -0.0066523078 -0.0024963965 -0.01124194 -198.27822 0 60118 -198.27822 -198.27822 1.1455518e-05 0.00073158334 0.00081689554 -0.0015141123 -198.27822 0 Loop time of 7.89463 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.278208954 -198.278216481 -198.278216481 Force two-norm initial, final = 0.062277 6.00775e-06 Force max component initial, final = 0.0445769 4.85743e-06 Final line search alpha, max atom move = 1 4.85743e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1737 | 7.1737 | 7.1737 | 0.0 | 90.87 Neigh | 0.067503 | 0.067503 | 0.067503 | 0.0 | 0.86 Comm | 0.26462 | 0.26462 | 0.26462 | 0.0 | 3.35 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.037684 | 0.037684 | 0.037684 | 0.0 | 0.48 Other | | 0.3509 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 60118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60118 -198.28153 -198.28153 -1.5053141 13.975016 -11.455486 -7.0354718 -198.28153 0 60200 -198.28154 -198.28154 -0.075457313 -0.30190207 0.13483001 -0.059299879 -198.28154 0 60300 -198.28154 -198.28154 -0.007496564 0.0068534011 -0.057844004 0.02850091 -198.28154 0 60400 -198.28154 -198.28154 -0.023412961 -0.044868092 -0.0095966966 -0.015774096 -198.28154 0 60500 -198.28154 -198.28154 -0.0099929778 -0.0095049808 -0.0095018943 -0.010972058 -198.28154 0 60549 -198.28154 -198.28154 0.0061369009 0.0053881998 0.0072381106 0.0057843922 -198.28154 0 Loop time of 7.06907 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 = -198.281529655 -198.281536805 -198.281536805 Force two-norm initial, final = 0.0623921 3.45282e-05 Force max component initial, final = 0.0448323 2.32211e-05 Final line search alpha, max atom move = 1 2.32211e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5373 | 6.5373 | 6.5373 | 0.0 | 92.48 Neigh | 0.026918 | 0.026918 | 0.026918 | 0.0 | 0.38 Comm | 0.18481 | 0.18481 | 0.18481 | 0.0 | 2.61 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.01 Other | | 0.3191 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 60549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60549 -198.28468 -198.28468 -1.4164139 14.032338 -11.619211 -6.662368 -198.28468 0 60600 -198.28468 -198.28468 0.0059095351 0.1268571 -0.12736843 0.018239939 -198.28468 0 60700 -198.28468 -198.28468 -0.027509428 -0.090311865 0.050292672 -0.042509092 -198.28468 0 60800 -198.28468 -198.28468 0.0086444485 0.02364972 -0.024415938 0.026699564 -198.28468 0 60900 -198.28468 -198.28468 0.01199214 0.0074452985 0.019945039 0.0085860814 -198.28468 0 61000 -198.28468 -198.28468 0.0014412822 0.0012639155 0.0020209051 0.0010390258 -198.28468 0 Loop time of 7.39831 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.284675266 -198.284682001 -198.284682001 Force two-norm initial, final = 0.0623963 9.39792e-06 Force max component initial, final = 0.0450158 6.48335e-06 Final line search alpha, max atom move = 1 6.48335e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7685 | 6.7685 | 6.7685 | 0.0 | 91.49 Neigh | 0.043203 | 0.043203 | 0.043203 | 0.0 | 0.58 Comm | 0.16113 | 0.16113 | 0.16113 | 0.0 | 2.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.021199 | 0.021199 | 0.021199 | 0.0 | 0.29 Other | | 0.4041 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23120 ave 23120 max 23120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23120 Ave neighs/atom = 199.31 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 : 61000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61000 -198.28763 -198.28763 -1.3311813 14.054039 -11.78331 -6.2642734 -198.28763 0 61100 -198.28763 -198.28763 0.045671809 0.007654353 0.21185428 -0.082493204 -198.28763 0 61200 -198.28763 -198.28763 0.082318636 0.065668136 0.088919622 0.09236815 -198.28763 0 61300 -198.28763 -198.28763 0.00011514408 -0.00033224893 0.0029837066 -0.0023060254 -198.28763 0 61400 -198.28764 -198.28764 0.00016543456 -0.00016255075 0.00054036417 0.00011849026 -198.28764 0 61488 -198.28764 -198.28764 5.0009215e-05 8.3701512e-05 4.6918825e-05 1.9407309e-05 -198.28764 0 Loop time of 7.96461 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287628705 -198.287635 -198.287635 Force two-norm initial, final = 0.0623198 3.14835e-07 Force max component initial, final = 0.045085 2.68493e-07 Final line search alpha, max atom move = 1 2.68493e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3094 | 7.3094 | 7.3094 | 0.0 | 91.77 Neigh | 0.0049002 | 0.0049002 | 0.0049002 | 0.0 | 0.06 Comm | 0.14257 | 0.14257 | 0.14257 | 0.0 | 1.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.5066 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 61488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61488 -198.29037 -198.29037 -1.2354881 14.051445 -11.932571 -5.8253381 -198.29037 0 61500 -198.29038 -198.29038 0.054885534 0.90474438 -0.3336277 -0.40646008 -198.29038 0 61600 -198.29038 -198.29038 0.043855073 0.066083257 0.0051081679 0.060373793 -198.29038 0 61700 -198.29038 -198.29038 -0.015721493 0.036192961 -0.073218866 -0.010138574 -198.29038 0 61800 -198.29038 -198.29038 -0.0096715541 -0.025963144 0.015345501 -0.01839702 -198.29038 0 61900 -198.29038 -198.29038 -0.0057636671 -0.0016701763 -0.009510459 -0.0061103661 -198.29038 0 62000 -198.29038 -198.29038 -3.8578737e-05 -4.4354862e-05 -3.5437273e-05 -3.5944075e-05 -198.29038 0 62062 -198.29038 -198.29038 -7.314757e-09 -1.4596989e-08 -5.3442479e-09 -2.0030341e-09 -198.29038 0 Loop time of 9.34447 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.290372867 -198.2903787 -198.2903787 Force two-norm initial, final = 0.0621481 1.35981e-10 Force max component initial, final = 0.0450763 4.68231e-11 Final line search alpha, max atom move = 1 4.68231e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.78 | 8.78 | 8.78 | 0.0 | 93.96 Neigh | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.21 Comm | 0.1832 | 0.1832 | 0.1832 | 0.0 | 1.96 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.01 Other | | 0.3605 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 62062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62062 -198.29289 -198.29289 -1.1313152 14.022345 -12.067984 -5.3483066 -198.29289 0 62100 -198.2929 -198.2929 0.11449691 0.42013056 0.11191647 -0.1885563 -198.2929 0 62200 -198.2929 -198.2929 -0.0166549 -0.032658118 -0.04004616 0.022739577 -198.2929 0 62300 -198.2929 -198.2929 -0.0021981396 -0.0026765024 0.0056592874 -0.0095772038 -198.2929 0 62400 -198.2929 -198.2929 -0.0045117123 -0.0003559842 -0.0083243263 -0.0048548265 -198.2929 0 62500 -198.2929 -198.2929 4.8799115e-07 2.8131122e-06 -1.4076918e-06 5.8553071e-08 -198.2929 0 62600 -198.2929 -198.2929 -5.9524088e-08 -3.6801824e-07 -7.1365818e-08 2.6081179e-07 -198.2929 0 62663 -198.2929 -198.2929 9.3470964e-09 6.3840674e-09 1.7211971e-08 4.4452506e-09 -198.2929 0 Loop time of 9.88554 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292890659 -198.292896019 -198.292896019 Force two-norm initial, final = 0.0618881 6.13617e-11 Force max component initial, final = 0.0449827 5.52174e-11 Final line search alpha, max atom move = 1 5.52174e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2298 | 9.2298 | 9.2298 | 0.0 | 93.37 Neigh | 0.018149 | 0.018149 | 0.018149 | 0.0 | 0.18 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 1.08 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.5291 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23108 ave 23108 max 23108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23108 Ave neighs/atom = 199.207 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 : 62663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62663 -198.29517 -198.29517 -1.019997 13.965425 -12.191116 -4.8342998 -198.29517 0 62700 -198.29517 -198.29517 -0.21816638 0.17537548 -0.46449761 -0.365377 -198.29517 0 62800 -198.29517 -198.29517 -0.0028394443 -0.00082711171 -0.0048510229 -0.0028401983 -198.29517 0 Loop time of 2.28505 on 1 procs for 137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295165077 -198.295169958 -198.295169958 Force two-norm initial, final = 0.0615485 4.21566e-05 Force max component initial, final = 0.0447998 1.55624e-05 Final line search alpha, max atom move = 1 1.55624e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0344 | 2.0344 | 2.0344 | 0.0 | 89.03 Neigh | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.07 Comm | 0.047862 | 0.047862 | 0.047862 | 0.0 | 2.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.73 Other | | 0.1845 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23109 ave 23109 max 23109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23109 Ave neighs/atom = 199.216 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 : 62800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62800 -198.29718 -198.29718 -0.90449238 13.879656 -12.306685 -4.2864489 -198.29718 0 62900 -198.29718 -198.29718 0.25404475 0.35478033 0.18244837 0.22490554 -198.29718 0 63000 -198.29718 -198.29718 -0.039474367 -0.011652308 -0.030766071 -0.076004721 -198.29718 0 63100 -198.29718 -198.29718 0.0016782989 0.012382094 -0.016096591 0.0087493944 -198.29718 0 63200 -198.29718 -198.29718 1.8888552e-05 0.00017860931 -0.00017802621 5.6082556e-05 -198.29718 0 63300 -198.29718 -198.29718 1.8574213e-07 -1.6353728e-05 1.5846663e-05 1.0642913e-06 -198.29718 0 63400 -198.29718 -198.29718 -3.3962628e-08 -7.0613528e-09 -6.8967604e-08 -2.5858929e-08 -198.29718 0 63454 -198.29718 -198.29718 -1.6513024e-08 -2.2680994e-08 -1.9377809e-08 -7.4802691e-09 -198.29718 0 Loop time of 10.7629 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297179264 -198.297183688 -198.297183688 Force two-norm initial, final = 0.0611479 1.00353e-10 Force max component initial, final = 0.0445244 7.2753e-11 Final line search alpha, max atom move = 1 7.2753e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 92.93 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.02 Comm | 0.19181 | 0.19181 | 0.19181 | 0.0 | 1.78 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.16 Other | | 0.5491 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23109 ave 23109 max 23109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23109 Ave neighs/atom = 199.216 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 : 63454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63454 -198.29892 -198.29892 -0.7763776 13.767029 -12.399545 -3.6966161 -198.29892 0 63500 -198.29892 -198.29892 -0.0022499801 -0.0012307975 -0.027063025 0.021543882 -198.29892 0 63600 -198.29892 -198.29892 -0.056024896 -0.088781674 -0.0077245645 -0.071568451 -198.29892 0 63700 -198.29892 -198.29892 -0.0033894127 -0.0063347473 8.5405547e-06 -0.0038420313 -198.29892 0 63800 -198.29892 -198.29892 -0.0013465898 -0.00544339 -0.0040219677 0.0054255885 -198.29892 0 63900 -198.29892 -198.29892 -2.5119148e-06 -8.5382649e-05 -6.6008559e-05 0.00014385546 -198.29892 0 64000 -198.29892 -198.29892 -1.1575524e-08 2.7841161e-09 -9.10713e-09 -2.8403558e-08 -198.29892 0 64100 -198.29892 -198.29892 -1.8956712e-08 2.0614377e-08 -5.5128346e-08 -2.2356167e-08 -198.29892 0 64160 -198.29892 -198.29892 1.5688239e-09 1.3534551e-09 1.4056033e-09 1.9474132e-09 -198.29892 0 Loop time of 11.6627 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.298916591 -198.298920573 -198.298920573 Force two-norm initial, final = 0.0606631 1.19958e-11 Force max component initial, final = 0.0441628 6.24709e-12 Final line search alpha, max atom move = 1 6.24709e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 93.84 Neigh | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.15 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 1.14 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.01 Other | | 0.5651 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23101 ave 23101 max 23101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23101 Ave neighs/atom = 199.147 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 : 64160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64160 -198.30036 -198.30036 -0.64429665 13.625319 -12.484337 -3.0738718 -198.30036 0 64200 -198.30036 -198.30036 -0.12858999 -0.0063822914 -0.24871358 -0.13067409 -198.30036 0 64300 -198.30036 -198.30036 -0.025730953 -0.10046963 0.047724166 -0.024447395 -198.30036 0 64400 -198.30036 -198.30036 0.0043912364 0.0089644287 -0.0086443177 0.012853598 -198.30036 0 64500 -198.30036 -198.30036 0.035182674 0.016556514 0.059930655 0.029060852 -198.30036 0 64600 -198.30036 -198.30036 -0.0014685128 -0.0025680283 -0.0004099633 -0.0014275469 -198.30036 0 64700 -198.30036 -198.30036 -2.5851684e-05 -6.0020725e-05 -3.7910961e-05 2.0376633e-05 -198.30036 0 64800 -198.30036 -198.30036 -5.3229861e-07 4.9210582e-07 -2.3772036e-06 2.8820193e-07 -198.30036 0 64900 -198.30036 -198.30036 2.1150126e-08 2.5481063e-08 6.7954216e-08 -2.9984902e-08 -198.30036 0 64903 -198.30036 -198.30036 2.0144823e-08 -8.9847448e-09 4.4082604e-08 2.5336611e-08 -198.30036 0 Loop time of 12.0641 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300360713 -198.300364288 -198.300364288 Force two-norm initial, final = 0.060137 2.24634e-10 Force max component initial, final = 0.043708 1.41418e-10 Final line search alpha, max atom move = 1 1.41418e-10 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.42 | 11.42 | 11.42 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.94 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.01 Other | | 0.5289 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23101 ave 23101 max 23101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23101 Ave neighs/atom = 199.147 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 : 64903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64903 -198.3015 -198.3015 -0.50556243 13.455248 -12.55589 -2.416046 -198.3015 0 65000 -198.3015 -198.3015 0.0096197926 -0.038337973 -0.077825353 0.1450227 -198.3015 0 65100 -198.3015 -198.3015 0.05167644 0.047251234 0.030981304 0.076796781 -198.3015 0 65200 -198.3015 -198.3015 -0.0023996068 -0.0075925122 -0.0049396438 0.0053333358 -198.3015 0 65300 -198.3015 -198.3015 1.6623512e-05 -6.2764429e-05 4.143469e-05 7.1200275e-05 -198.3015 0 65333 -198.3015 -198.3015 -1.9106825e-06 -1.2776145e-05 2.9994833e-05 -2.2950735e-05 -198.3015 0 Loop time of 7.09681 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 = -198.301495654 -198.301498874 -198.301498874 Force two-norm initial, final = 0.059571 1.6395e-07 Force max component initial, final = 0.0431623 9.62239e-08 Final line search alpha, max atom move = 1 9.62239e-08 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6458 | 6.6458 | 6.6458 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 1.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.053887 | 0.053887 | 0.053887 | 0.0 | 0.76 Other | | 0.2615 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 65333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65333 -198.30231 -198.30231 -0.36035908 13.256898 -12.613994 -1.7239813 -198.30231 0 65400 -198.30231 -198.30231 -0.088448888 -0.15661649 -0.023961372 -0.084768806 -198.30231 0 65500 -198.30231 -198.30231 -0.0097637203 0.080626172 -0.070374256 -0.039543078 -198.30231 0 65600 -198.30231 -198.30231 0.015214172 0.0091675319 0.021468571 0.015006412 -198.30231 0 65684 -198.30231 -198.30231 0.0017686594 0.0018831675 0.001484751 0.0019380597 -198.30231 0 Loop time of 5.70913 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302305883 -198.30230881 -198.30230881 Force two-norm initial, final = 0.0589784 1.28796e-05 Force max component initial, final = 0.0425259 6.21699e-06 Final line search alpha, max atom move = 1 6.21699e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2097 | 5.2097 | 5.2097 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09054 | 0.09054 | 0.09054 | 0.0 | 1.59 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.017042 | 0.017042 | 0.017042 | 0.0 | 0.30 Other | | 0.3918 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23093 ave 23093 max 23093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23093 Ave neighs/atom = 199.078 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 : 65684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65684 -198.30278 -198.30278 -0.20712397 13.032381 -12.657116 -0.99663704 -198.30278 0 65700 -198.30278 -198.30278 -0.25892232 -0.41693395 0.13294016 -0.49277317 -198.30278 0 65800 -198.30278 -198.30278 0.00043498765 0.0029312284 0.0018485267 -0.0034747922 -198.30278 0 65900 -198.30278 -198.30278 0.00012267555 0.00014020378 -7.3714792e-05 0.00030153766 -198.30278 0 66000 -198.30278 -198.30278 -1.9561647e-05 -2.5595315e-05 -1.0310749e-05 -2.2778877e-05 -198.30278 0 66100 -198.30278 -198.30278 1.170828e-07 9.4801245e-08 1.3708767e-07 1.1935949e-07 -198.30278 0 66180 -198.30278 -198.30278 -1.6888385e-08 -1.7196068e-08 -1.6390867e-08 -1.7078221e-08 -198.30278 0 Loop time of 8.1126 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 = -198.302776386 -198.3027791 -198.3027791 Force two-norm initial, final = 0.0583755 9.39889e-11 Force max component initial, final = 0.0418056 5.51586e-11 Final line search alpha, max atom move = 1 5.51586e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4703 | 7.4703 | 7.4703 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12201 | 0.12201 | 0.12201 | 0.0 | 1.50 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.01 Other | | 0.5191 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23085 ave 23085 max 23085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23085 Ave neighs/atom = 199.009 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 : 66180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66180 -198.30289 -198.30289 -0.05141109 12.776276 -12.689496 -0.24101363 -198.30289 0 66200 -198.3029 -198.3029 0.032889286 0.28337124 -0.17873629 -0.0059671005 -198.3029 0 66300 -198.3029 -198.3029 -0.00075013166 -0.0016155057 -0.00016576661 -0.00046912261 -198.3029 0 66400 -198.3029 -198.3029 6.2728851e-06 7.893356e-07 -1.1101861e-05 2.913118e-05 -198.3029 0 66500 -198.3029 -198.3029 3.0214562e-08 2.7212335e-07 1.7618035e-07 -3.5766002e-07 -198.3029 0 66566 -198.3029 -198.3029 -1.8048838e-08 -4.7942518e-08 -1.0130135e-07 9.5097353e-08 -198.3029 0 Loop time of 6.34293 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302892748 -198.302895341 -198.302895341 Force two-norm initial, final = 0.0577766 6.69082e-10 Force max component initial, final = 0.040984 3.24975e-10 Final line search alpha, max atom move = 1 3.24975e-10 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9006 | 5.9006 | 5.9006 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076074 | 0.076074 | 0.076074 | 0.0 | 1.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.3653 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 66566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66566 -198.30271 -198.30271 0.084613749 -12.7686 12.629038 0.39340337 -198.30271 0 66600 -198.30271 -198.30271 0.004667973 0.0077263129 -0.0017001863 0.0079777923 -198.30271 0 66700 -198.30271 -198.30271 -3.4157202e-06 -0.00042768559 -0.00010517385 0.00052261228 -198.30271 0 66800 -198.30271 -198.30271 -0.00032109765 -0.00036342368 -0.00022895298 -0.00037091631 -198.30271 0 66900 -198.30271 -198.30271 -2.0961972e-07 -1.7619533e-06 -2.4760022e-06 3.6090963e-06 -198.30271 0 67000 -198.30271 -198.30271 -2.3062732e-08 3.1195229e-08 -3.1693965e-08 -6.8689461e-08 -198.30271 0 67100 -198.30271 -198.30271 -5.8666507e-10 -7.9779371e-10 -6.4203053e-10 -3.2017098e-10 -198.30271 0 67176 -198.30271 -198.30271 1.8128276e-10 3.8257615e-10 6.6772512e-10 -5.0645299e-10 -198.30271 0 Loop time of 9.93786 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302709825 -198.30271241 -198.30271241 Force two-norm initial, final = 0.0576315 3.05033e-12 Force max component initial, final = 0.0409594 2.14182e-12 Final line search alpha, max atom move = 1 2.14182e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.116 | 9.116 | 9.116 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 1.98 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.22 Other | | 0.6032 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 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 : 67176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67176 -198.3022 -198.3022 -2.8009104 -19.049133 12.600059 -1.9536575 -198.3022 0 67200 -198.30221 -198.30221 0.014241131 0.13273441 -0.017415959 -0.072595054 -198.30221 0 67300 -198.30221 -198.30221 -0.0048015182 -0.010465677 -0.012686509 0.0087476313 -198.30221 0 67400 -198.30221 -198.30221 -0.00074151734 0.0026830714 -0.0048103878 -9.7235622e-05 -198.30221 0 67500 -198.30221 -198.30221 -2.0252067e-05 -6.3419212e-06 -1.589553e-05 -3.8518749e-05 -198.30221 0 67519 -198.30221 -198.30221 4.1992955e-07 -7.5926634e-06 1.1055075e-05 -2.2026233e-06 -198.30221 0 Loop time of 5.63842 on 1 procs for 343 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302202316 -198.302206632 -198.302206632 Force two-norm initial, final = 0.0735448 4.49274e-08 Force max component initial, final = 0.0611062 3.54598e-08 Final line search alpha, max atom move = 1 3.54598e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0853 | 5.0853 | 5.0853 | 0.0 | 90.19 Neigh | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.03 Comm | 0.090366 | 0.090366 | 0.090366 | 0.0 | 1.60 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.021118 | 0.021118 | 0.021118 | 0.0 | 0.37 Other | | 0.4399 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 67519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67519 -198.30138 -198.30138 0.35380254 -13.326151 12.566224 1.8213347 -198.30138 0 67600 -198.30138 -198.30138 0.02089736 0.045693993 0.017441952 -0.00044386602 -198.30138 0 67700 -198.30138 -198.30138 0.026184333 0.017118615 0.0059759606 0.055458423 -198.30138 0 67800 -198.30138 -198.30138 0.00029221567 0.0015377256 -0.0014473775 0.00078629895 -198.30138 0 67900 -198.30138 -198.30138 -9.4767818e-08 -1.5271111e-05 1.2338861e-05 2.6479463e-06 -198.30138 0 68000 -198.30138 -198.30138 -9.2122328e-09 -2.063864e-08 8.5286514e-09 -1.552671e-08 -198.30138 0 68010 -198.30138 -198.30138 1.9988366e-08 2.6569915e-08 1.711018e-08 1.6285003e-08 -198.30138 0 Loop time of 8.05953 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.301378258 -198.301381217 -198.301381217 Force two-norm initial, final = 0.0590646 1.19834e-10 Force max component initial, final = 0.0427472 8.52355e-11 Final line search alpha, max atom move = 1 8.52355e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3679 | 7.3679 | 7.3679 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17913 | 0.17913 | 0.17913 | 0.0 | 2.22 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.5113 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23098 ave 23098 max 23098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23098 Ave neighs/atom = 199.121 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 : 68010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68010 -198.30023 -198.30023 0.49914193 -13.524064 12.509682 2.5118081 -198.30023 0 68100 -198.30023 -198.30023 -0.00079238242 -0.0027557777 -0.0054983786 0.005877009 -198.30023 0 68200 -198.30023 -198.30023 -0.00017794638 -0.00082684122 0.00030015157 -7.14948e-06 -198.30023 0 68300 -198.30023 -198.30023 -1.8274941e-06 3.7035216e-07 3.3996901e-06 -9.2525245e-06 -198.30023 0 68400 -198.30023 -198.30023 -1.1745391e-08 -2.9172004e-08 3.1488699e-08 -3.7552868e-08 -198.30023 0 68500 -198.30023 -198.30023 1.7749658e-09 1.6864802e-09 1.9470727e-09 1.6913446e-09 -198.30023 0 68524 -198.30023 -198.30023 -2.1948858e-09 6.8312958e-10 -4.0445195e-09 -3.2232676e-09 -198.30023 0 Loop time of 8.3604 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300229379 -198.300232643 -198.300232643 Force two-norm initial, final = 0.059673 1.69708e-11 Force max component initial, final = 0.0433821 1.29732e-11 Final line search alpha, max atom move = 1 1.29732e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5672 | 7.5672 | 7.5672 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27767 | 0.27767 | 0.27767 | 0.0 | 3.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.5144 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23106 ave 23106 max 23106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23106 Ave neighs/atom = 199.19 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 : 68524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68524 -198.29877 -198.29877 0.6380189 -13.693473 12.439498 3.1680315 -198.29877 0 68600 -198.29878 -198.29878 0.077846684 0.10948807 0.1308956 -0.0068436209 -198.29878 0 68700 -198.29878 -198.29878 -0.028400333 -0.016755528 -0.024682714 -0.043762758 -198.29878 0 68800 -198.29878 -198.29878 0.049732427 0.042036739 0.036228316 0.070932225 -198.29878 0 68900 -198.29878 -198.29878 -0.020928374 -0.016577978 -0.023663874 -0.022543269 -198.29878 0 69000 -198.29878 -198.29878 7.0836167e-05 5.8293756e-05 4.6260297e-05 0.00010795445 -198.29878 0 69100 -198.29878 -198.29878 -5.1202662e-06 -3.674008e-06 -5.2698175e-06 -6.4169732e-06 -198.29878 0 69200 -198.29878 -198.29878 1.0312325e-07 1.6474819e-07 4.9269951e-08 9.5351615e-08 -198.29878 0 69300 -198.29878 -198.29878 -1.186651e-08 -3.2723781e-08 -3.1845826e-08 2.8970075e-08 -198.29878 0 69364 -198.29878 -198.29878 2.9095117e-10 2.6904164e-10 2.7086984e-10 3.3294204e-10 -198.29878 0 Loop time of 13.6791 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.298772893 -198.298776524 -198.298776524 Force two-norm initial, final = 0.0602524 3.34477e-12 Force max component initial, final = 0.0439257 1.068e-12 Final line search alpha, max atom move = 1 1.068e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.763 | 12.763 | 12.763 | 0.0 | 93.30 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.17 Comm | 0.19661 | 0.19661 | 0.19661 | 0.0 | 1.44 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.13 Other | | 0.6775 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23106 ave 23106 max 23106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23106 Ave neighs/atom = 199.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69364 -198.29702 -198.29702 0.77024372 -13.834258 12.355834 3.7891549 -198.29702 0 69400 -198.29703 -198.29703 -0.011246439 0.064205275 -0.01203127 -0.085913322 -198.29703 0 69500 -198.29703 -198.29703 -0.028445042 0.049006318 -0.19292842 0.058586976 -198.29703 0 69600 -198.29703 -198.29703 -0.0044015788 0.016195098 -0.01194536 -0.017454474 -198.29703 0 69700 -198.29703 -198.29703 -0.017369755 -0.022890461 -0.01432795 -0.014890855 -198.29703 0 69800 -198.29703 -198.29703 0.0080704317 0.0084560716 0.0090218551 0.0067333685 -198.29703 0 69900 -198.29703 -198.29703 -7.0030536e-07 3.8975876e-06 -4.8271048e-06 -1.1713989e-06 -198.29703 0 70000 -198.29703 -198.29703 -5.8071056e-08 -3.3897091e-08 -7.7049101e-08 -6.3266974e-08 -198.29703 0 70100 -198.29703 -198.29703 9.5278481e-09 1.1358642e-08 1.1737269e-08 5.4876332e-09 -198.29703 0 70192 -198.29703 -198.29703 -2.4915329e-10 1.3665206e-10 -8.7357564e-10 -1.0536288e-11 -198.29703 0 Loop time of 13.6279 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297024861 -198.297028908 -198.297028908 Force two-norm initial, final = 0.0607893 3.77851e-12 Force max component initial, final = 0.0443775 2.80211e-12 Final line search alpha, max atom move = 1 2.80211e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.815 | 12.815 | 12.815 | 0.0 | 94.03 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.17 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 1.20 Output | 0.020554 | 0.020554 | 0.020554 | 0.0 | 0.15 Modify | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.16 Other | | 0.5833 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70192 -198.295 -198.295 0.89565673 -13.946398 12.258896 4.3744724 -198.295 0 70200 -198.29501 -198.29501 0.07311438 -0.11099729 0.24281775 0.087522683 -198.29501 0 70300 -198.29501 -198.29501 0.017687961 0.013370418 0.019322299 0.020371166 -198.29501 0 70400 -198.29501 -198.29501 0.0016156609 0.0037809267 -0.00078513388 0.00185119 -198.29501 0 70456 -198.29501 -198.29501 0.00010405753 0.00012336042 0.00010932006 7.9492113e-05 -198.29501 0 Loop time of 4.35983 on 1 procs for 264 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 = -198.2950017 -198.295006195 -198.295006195 Force two-norm initial, final = 0.0612715 8.31103e-07 Force max component initial, final = 0.0447374 3.95744e-07 Final line search alpha, max atom move = 1 3.95744e-07 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9716 | 3.9716 | 3.9716 | 0.0 | 91.09 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 0.54 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 1.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.01 Other | | 0.3099 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 70456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70456 -198.29272 -198.29272 1.0142317 -14.029837 12.14903 4.9235017 -198.29272 0 70500 -198.29272 -198.29272 0.012024022 -0.032611182 -0.086224125 0.15490737 -198.29272 0 70600 -198.29273 -198.29273 -0.00065700875 0.01676351 -0.017099302 -0.0016352339 -198.29273 0 70700 -198.29273 -198.29273 0.012913865 -0.0059500886 0.017891846 0.026799838 -198.29273 0 70800 -198.29273 -198.29273 -0.00047038662 0.00043934427 -0.0010280982 -0.00082240598 -198.29273 0 70900 -198.29273 -198.29273 4.9009193e-10 9.7046066e-08 -5.1321114e-08 -4.4254677e-08 -198.29273 0 70950 -198.29273 -198.29273 3.1271317e-09 3.140784e-09 6.6480863e-09 -4.0747514e-10 -198.29273 0 Loop time of 8.54837 on 1 procs for 494 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 = -198.292720107 -198.292725073 -198.292725073 Force two-norm initial, final = 0.0616888 3.79326e-11 Force max component initial, final = 0.0450053 2.13249e-11 Final line search alpha, max atom move = 1 2.13249e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8813 | 7.8813 | 7.8813 | 0.0 | 92.20 Neigh | 0.023588 | 0.023588 | 0.023588 | 0.0 | 0.28 Comm | 0.20981 | 0.20981 | 0.20981 | 0.0 | 2.45 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.25 Other | | 0.4121 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 70950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70950 -198.29024 -198.29024 -1.9263642 -20.124395 12.026172 2.31913 -198.29024 0 71000 -198.29024 -198.29024 0.08413936 0.037665214 -0.12323555 0.33798842 -198.29024 0 71100 -198.29024 -198.29024 -0.0021206024 -0.043938369 -0.031776907 0.069353469 -198.29024 0 71200 -198.29024 -198.29024 -0.0039814943 0.01142807 -0.042316546 0.018943992 -198.29024 0 71300 -198.29024 -198.29024 0.007823793 0.071038158 -0.018357209 -0.02920957 -198.29024 0 71400 -198.29024 -198.29024 0.0028815684 0.013893825 -0.010035625 0.0047865047 -198.29024 0 71500 -198.29024 -198.29024 4.9668838e-05 8.1244234e-05 2.273497e-05 4.5027309e-05 -198.29024 0 71600 -198.29024 -198.29024 5.8199313e-07 -5.5439452e-06 7.2264667e-06 6.3457924e-08 -198.29024 0 71700 -198.29024 -198.29024 7.8165497e-09 2.899296e-08 -4.134085e-08 3.5797539e-08 -198.29024 0 71800 -198.29024 -198.29024 1.2577102e-09 2.928091e-09 1.8116948e-09 -9.6665518e-10 -198.29024 0 71900 -198.29024 -198.29024 1.1475556e-09 -2.1586733e-09 2.3670024e-09 3.2343379e-09 -198.29024 0 72000 -198.29024 -198.29024 1.709039e-09 3.2558093e-10 2.8563271e-09 1.945209e-09 -198.29024 0 72033 -198.29024 -198.29024 -5.6894516e-10 -2.3504193e-10 5.3733746e-10 -2.009131e-09 -198.29024 0 Loop time of 18.5097 on 1 procs for 1083 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 = -198.290236047 -198.290242426 -198.290242426 Force two-norm initial, final = 0.0756583 6.84365e-12 Force max component initial, final = 0.064556 6.44484e-12 Final line search alpha, max atom move = 1 6.44484e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19001 | 0.19001 | 0.19001 | 0.0 | 1.03 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 0.01 Other | | 1.037 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 72033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72033 -198.28754 -198.28754 1.1892391 -14.191388 11.899773 5.8593323 -198.28754 0 72100 -198.28754 -198.28754 -0.062635461 0.11412522 -0.13252238 -0.16950923 -198.28754 0 72200 -198.28754 -198.28754 -0.0011338991 0.00058771951 -0.005449931 0.0014605143 -198.28754 0 72300 -198.28754 -198.28754 0.0069809167 0.0036370974 0.012554202 0.004751451 -198.28754 0 72400 -198.28754 -198.28754 -0.0066749147 -0.0040531685 -0.0047811489 -0.011190427 -198.28754 0 72440 -198.28754 -198.28754 -1.1365727e-06 4.7407233e-05 2.1988861e-05 -7.2805812e-05 -198.28754 0 Loop time of 7.04394 on 1 procs for 407 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 = -198.287538326 -198.287544234 -198.287544234 Force two-norm initial, final = 0.0624442 4.27448e-07 Force max component initial, final = 0.0455233 2.33545e-07 Final line search alpha, max atom move = 1 2.33545e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4223 | 6.4223 | 6.4223 | 0.0 | 91.17 Neigh | 0.025973 | 0.025973 | 0.025973 | 0.0 | 0.37 Comm | 0.17552 | 0.17552 | 0.17552 | 0.0 | 2.49 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.4192 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72440 -198.28463 -198.28463 1.2859724 -14.191169 11.752459 6.2966275 -198.28463 0 72500 -198.28464 -198.28464 -0.3042287 -0.35748742 -0.20659277 -0.34860592 -198.28464 0 72600 -198.28464 -198.28464 0.00043891974 0.0016129913 0.00211197 -0.0024082021 -198.28464 0 72700 -198.28464 -198.28464 -1.0783664e-05 3.0220041e-06 -1.2624653e-05 -2.2748343e-05 -198.28464 0 72800 -198.28464 -198.28464 -3.9709514e-06 -5.555165e-06 -3.5783616e-06 -2.7793276e-06 -198.28464 0 72810 -198.28464 -198.28464 -1.6068305e-09 2.2347533e-08 -3.7683747e-08 1.0515723e-08 -198.28464 0 Loop time of 6.3608 on 1 procs for 370 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.284632794 -198.284639164 -198.284639164 Force two-norm initial, final = 0.0626139 3.94298e-09 Force max component initial, final = 0.0455229 9.02325e-10 Final line search alpha, max atom move = 0.5 4.51162e-10 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9922 | 5.9922 | 5.9922 | 0.0 | 94.20 Neigh | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.40 Comm | 0.076519 | 0.076519 | 0.076519 | 0.0 | 1.20 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.01 Other | | 0.266 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72810 -198.28154 -198.28154 1.3755159 -14.163476 11.593254 6.6967695 -198.28154 0 72900 -198.28154 -198.28154 0.007695218 0.09672537 -0.24601144 0.17237173 -198.28154 0 73000 -198.28154 -198.28154 8.9560478e-05 0.00058164897 0.00040535062 -0.00071831816 -198.28154 0 73033 -198.28154 -198.28154 7.0777341e-06 -6.3978049e-05 0.00013345806 -4.8246811e-05 -198.28154 0 Loop time of 3.93516 on 1 procs for 223 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 = -198.281537544 -198.281544352 -198.281544352 Force two-norm initial, final = 0.0626902 1.02765e-06 Force max component initial, final = 0.0454344 4.28096e-07 Final line search alpha, max atom move = 1 4.28096e-07 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6531 | 3.6531 | 3.6531 | 0.0 | 92.83 Neigh | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.64 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 0.71 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.01 Other | | 0.2283 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73033 -198.27827 -198.27827 1.4578752 -14.10865 11.422706 7.0595698 -198.27827 0 73100 -198.27828 -198.27828 -0.056779617 -0.090673134 0.070116838 -0.14978256 -198.27828 0 73200 -198.27828 -198.27828 0.00030203581 0.00016221064 -5.7497966e-05 0.00080139476 -198.27828 0 73300 -198.27828 -198.27828 -0.00014932158 -0.00016827437 -0.0003384218 5.8731413e-05 -198.27828 0 73400 -198.27828 -198.27828 8.8370452e-08 -1.2460976e-06 1.3926313e-06 1.1857761e-07 -198.27828 0 73500 -198.27828 -198.27828 3.2702097e-08 2.8541336e-08 3.344806e-08 3.6116895e-08 -198.27828 0 73600 -198.27828 -198.27828 8.8130131e-10 8.9414516e-10 2.0472145e-09 -2.9745577e-10 -198.27828 0 73672 -198.27828 -198.27828 2.5515344e-10 -6.4836486e-11 7.5015969e-10 8.0137124e-11 -198.27828 0 Loop time of 11.0899 on 1 procs for 639 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 = -198.278269677 -198.278276893 -198.278276893 Force two-norm initial, final = 0.0626686 3.58513e-12 Force max component initial, final = 0.0452589 2.40633e-12 Final line search alpha, max atom move = 1 2.40633e-12 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 92.64 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.21 Comm | 0.21148 | 0.21148 | 0.21148 | 0.0 | 1.91 Output | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.01 Other | | 0.5785 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 73672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73672 -198.27485 -198.27485 1.5330559 -14.027035 11.240764 7.3854386 -198.27485 0 73700 -198.27485 -198.27485 0.012661313 0.11146707 -0.38495393 0.31147079 -198.27485 0 73800 -198.27485 -198.27485 -0.026576319 -0.053527515 -0.034635902 0.0084344603 -198.27485 0 73900 -198.27485 -198.27485 -0.016911939 0.015467519 -0.018132254 -0.048071083 -198.27485 0 74000 -198.27485 -198.27485 0.00064664984 0.00086805681 0.0017853482 -0.00071345549 -198.27485 0 74100 -198.27485 -198.27485 -0.0006148538 -8.6699427e-05 -0.00094761045 -0.00081025153 -198.27485 0 74200 -198.27485 -198.27485 -7.4483118e-09 1.9683533e-08 2.8742424e-08 -7.0770893e-08 -198.27485 0 74300 -198.27485 -198.27485 -3.6133895e-08 -4.7548712e-08 -1.8195614e-08 -4.2657357e-08 -198.27485 0 74363 -198.27485 -198.27485 -3.0814055e-10 5.3903151e-10 -3.3449405e-10 -1.1289591e-09 -198.27485 0 Loop time of 11.9388 on 1 procs for 691 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 = -198.274846191 -198.274853781 -198.274853781 Force two-norm initial, final = 0.0625449 5.52411e-12 Force max component initial, final = 0.0449975 3.62155e-12 Final line search alpha, max atom move = 1 3.62155e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 91.91 Neigh | 0.063615 | 0.063615 | 0.063615 | 0.0 | 0.53 Comm | 0.27327 | 0.27327 | 0.27327 | 0.0 | 2.29 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.6271 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 74363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74363 -198.27128 -198.27128 1.6011249 -13.919341 11.048196 7.6745199 -198.27128 0 74400 -198.27129 -198.27129 -0.2069911 -0.20854532 -0.30860167 -0.10382631 -198.27129 0 74500 -198.27129 -198.27129 0.0014542629 0.032422656 0.0049138693 -0.032973737 -198.27129 0 74600 -198.27129 -198.27129 -4.2889446e-06 -0.00014795484 0.00010739056 2.7697451e-05 -198.27129 0 74602 -198.27129 -198.27129 4.5679939e-05 3.5376484e-05 5.4835344e-05 4.6827989e-05 -198.27129 0 Loop time of 4.09926 on 1 procs for 239 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 = -198.271283936 -198.271291856 -198.271291856 Force two-norm initial, final = 0.0623177 3.71272e-07 Force max component initial, final = 0.0446524 1.75902e-07 Final line search alpha, max atom move = 1 1.75902e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7854 | 3.7854 | 3.7854 | 0.0 | 92.34 Neigh | 0.026841 | 0.026841 | 0.026841 | 0.0 | 0.65 Comm | 0.07361 | 0.07361 | 0.07361 | 0.0 | 1.80 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.01 Other | | 0.2128 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 74602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74602 -198.2676 -198.2676 1.6621876 -13.786045 10.845309 7.9272985 -198.2676 0 74700 -198.26761 -198.26761 -0.056589994 0.24334001 -0.10081828 -0.31229172 -198.26761 0 74800 -198.26761 -198.26761 -0.02516281 -0.21009162 0.05389159 0.080711597 -198.26761 0 74900 -198.26761 -198.26761 -0.011554932 0.0016416811 0.026595529 -0.062902007 -198.26761 0 75000 -198.26761 -198.26761 -0.010653272 -0.0024679562 -0.018865058 -0.010626802 -198.26761 0 75031 -198.26761 -198.26761 -0.0012645496 -0.0010353458 -0.0013150088 -0.0014432942 -198.26761 0 Loop time of 7.47126 on 1 procs for 429 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 = -198.267599559 -198.267607761 -198.267607761 Force two-norm initial, final = 0.0619849 7.20468e-06 Force max component initial, final = 0.0442253 4.62998e-06 Final line search alpha, max atom move = 1 4.62998e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7932 | 6.7932 | 6.7932 | 0.0 | 90.92 Neigh | 0.048934 | 0.048934 | 0.048934 | 0.0 | 0.65 Comm | 0.14868 | 0.14868 | 0.14868 | 0.0 | 1.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.01 Other | | 0.4795 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 75031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75031 -198.26381 -198.26381 1.7149285 -13.628907 10.631019 8.1426726 -198.26381 0 75100 -198.26382 -198.26382 0.1288243 0.096076066 0.033773059 0.25662378 -198.26382 0 75200 -198.26382 -198.26382 0.19747873 0.25522606 0.25973 0.077480142 -198.26382 0 75300 -198.26382 -198.26382 0.13078273 0.16444988 0.14095378 0.086944538 -198.26382 0 75400 -198.26382 -198.26382 0.0012181323 0.004741371 0.0014520797 -0.0025390539 -198.26382 0 75500 -198.26382 -198.26382 -0.00025237375 -0.00018172832 -0.00027331192 -0.00030208101 -198.26382 0 75600 -198.26382 -198.26382 -2.6357784e-06 -3.908894e-06 -1.9181968e-06 -2.0802445e-06 -198.26382 0 75651 -198.26382 -198.26382 5.2607222e-08 2.2062119e-08 8.0893419e-08 5.4866126e-08 -198.26382 0 Loop time of 10.6277 on 1 procs for 620 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 = -198.263809459 -198.263817893 -198.263817893 Force two-norm initial, final = 0.0615436 3.32624e-10 Force max component initial, final = 0.0437216 2.59497e-10 Final line search alpha, max atom move = 1 2.59497e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7593 | 9.7593 | 9.7593 | 0.0 | 91.83 Neigh | 0.069333 | 0.069333 | 0.069333 | 0.0 | 0.65 Comm | 0.2331 | 0.2331 | 0.2331 | 0.0 | 2.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.02 Other | | 0.5637 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 75651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75651 -198.25993 -198.25993 1.7633802 -13.445354 10.409825 8.3256694 -198.25993 0 75700 -198.25994 -198.25994 0.35109402 0.5158802 0.12468861 0.41271325 -198.25994 0 75800 -198.25994 -198.25994 0.22218032 0.31646077 0.058050709 0.29202947 -198.25994 0 75900 -198.25994 -198.25994 0.0054630198 -0.016813065 -0.0043893686 0.037591493 -198.25994 0 76000 -198.25994 -198.25994 -0.002582244 -0.008600418 -0.001857081 0.0027107671 -198.25994 0 76100 -198.25994 -198.25994 4.7240747e-06 1.3416943e-05 -6.7980019e-06 7.553283e-06 -198.25994 0 76200 -198.25994 -198.25994 1.7142818e-07 1.7276217e-07 1.5356065e-07 1.8796171e-07 -198.25994 0 76289 -198.25994 -198.25994 -4.9672597e-10 9.226906e-09 -2.0229417e-08 9.5123328e-09 -198.25994 0 Loop time of 11.0025 on 1 procs for 638 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 = -198.259929757 -198.259938369 -198.259938369 Force two-norm initial, final = 0.0609991 7.85162e-11 Force max component initial, final = 0.0431332 6.48945e-11 Final line search alpha, max atom move = 1 6.48945e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.055 | 10.055 | 10.055 | 0.0 | 91.39 Neigh | 0.091257 | 0.091257 | 0.091257 | 0.0 | 0.83 Comm | 0.31146 | 0.31146 | 0.31146 | 0.0 | 2.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.01 Other | | 0.5429 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 76289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76289 -198.25598 -198.25598 1.803823 -13.239214 10.178129 8.4725535 -198.25598 0 76300 -198.25598 -198.25598 0.47346761 1.170625 0.57439767 -0.32461984 -198.25598 0 76400 -198.25598 -198.25598 -0.50819637 -0.29125228 -0.92359318 -0.30974364 -198.25598 0 76500 -198.25598 -198.25598 -0.00029120805 -0.00022438322 -0.00031940561 -0.00032983532 -198.25598 0 76600 -198.25598 -198.25598 3.1743727e-05 3.4485338e-05 4.5182393e-05 1.5563448e-05 -198.25598 0 76700 -198.25598 -198.25598 -3.7426161e-09 -1.3885056e-08 2.3120767e-08 -2.0463559e-08 -198.25598 0 76779 -198.25598 -198.25598 -3.4369551e-10 -5.2050173e-10 -3.9957321e-10 -1.1101161e-10 -198.25598 0 Loop time of 8.59273 on 1 procs for 490 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 = -198.255976247 -198.255984982 -198.255984982 Force two-norm initial, final = 0.060346 3.43709e-12 Force max component initial, final = 0.0424724 1.66992e-12 Final line search alpha, max atom move = 1 1.66992e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8319 | 7.8319 | 7.8319 | 0.0 | 91.15 Neigh | 0.047832 | 0.047832 | 0.047832 | 0.0 | 0.56 Comm | 0.16365 | 0.16365 | 0.16365 | 0.0 | 1.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.5482 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 76779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76779 -198.25196 -198.25196 1.8376547 -13.010156 9.9376451 8.585475 -198.25196 0 76800 -198.25197 -198.25197 -0.30338767 0.62750686 -0.87985897 -0.65781089 -198.25197 0 76900 -198.25197 -198.25197 0.17600741 0.25523574 0.14410226 0.12868423 -198.25197 0 77000 -198.25197 -198.25197 0.013712791 0.061870239 0.09381265 -0.11454452 -198.25197 0 77100 -198.25197 -198.25197 -0.02120595 -0.014322651 -0.12207054 0.072775346 -198.25197 0 77200 -198.25197 -198.25197 0.0012317617 0.0011809609 0.0013456152 0.0011687091 -198.25197 0 77300 -198.25197 -198.25197 1.2594065e-07 -1.3432637e-06 -7.4541858e-07 2.4665042e-06 -198.25197 0 77400 -198.25197 -198.25197 -4.6168248e-08 -3.3194818e-08 -6.2849166e-08 -4.246076e-08 -198.25197 0 77500 -198.25197 -198.25197 2.767237e-10 1.0793536e-09 -3.785194e-10 1.2933694e-10 -198.25197 0 77600 -198.25197 -198.25197 1.4881125e-10 6.194401e-10 3.8732132e-11 -2.1173849e-10 -198.25197 0 77644 -198.25197 -198.25197 -1.3333775e-09 -4.8629022e-10 -1.7907687e-09 -1.7230735e-09 -198.25197 0 Loop time of 15.0297 on 1 procs for 865 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 = -198.251964375 -198.251973177 -198.251973177 Force two-norm initial, final = 0.0595869 8.14058e-12 Force max component initial, final = 0.041738 5.7448e-12 Final line search alpha, max atom move = 1 5.7448e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.836 | 13.836 | 13.836 | 0.0 | 92.06 Neigh | 0.043153 | 0.043153 | 0.043153 | 0.0 | 0.29 Comm | 0.26717 | 0.26717 | 0.26717 | 0.0 | 1.78 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 0.8811 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 77644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77644 -198.24791 -198.24791 1.8650221 -12.758908 9.6887698 8.6652043 -198.24791 0 77700 -198.24792 -198.24792 -0.26206572 -0.39278674 -0.31216409 -0.08124634 -198.24792 0 77800 -198.24792 -198.24792 -0.013333522 -0.010326622 -0.034456079 0.0047821348 -198.24792 0 77900 -198.24792 -198.24792 -0.0030257213 -0.0031550114 -0.011996111 0.0060739588 -198.24792 0 77991 -198.24792 -198.24792 -0.00048181376 -0.00073188921 -0.0010195171 0.00030596501 -198.24792 0 Loop time of 6.00972 on 1 procs for 347 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2479092 -198.247918013 -198.247918013 Force two-norm initial, final = 0.0587231 4.73571e-06 Force max component initial, final = 0.0409324 3.27066e-06 Final line search alpha, max atom move = 1 3.27066e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.627 | 5.627 | 5.627 | 0.0 | 93.63 Neigh | 0.067724 | 0.067724 | 0.067724 | 0.0 | 1.13 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 0.63 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 Other | | 0.2762 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 77991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77991 -198.24383 -198.24383 1.8856035 -12.486958 9.4308869 8.7128812 -198.24383 0 78000 -198.24383 -198.24383 -1.4778025 -1.9804817 -0.47611482 -1.9768108 -198.24383 0 78100 -198.24383 -198.24383 0.0010425253 -0.00029807872 0.0023576495 0.0010680052 -198.24383 0 78200 -198.24383 -198.24383 -0.00036049888 -0.00027461345 -0.00031507674 -0.00049180644 -198.24383 0 78300 -198.24383 -198.24383 -3.2147187e-08 7.7472597e-08 6.3518226e-09 -1.8026598e-07 -198.24383 0 78315 -198.24383 -198.24383 5.4949476e-07 3.2091783e-06 -2.3747639e-06 8.1406983e-07 -198.24383 0 Loop time of 5.67927 on 1 procs for 324 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 = -198.243825371 -198.243834144 -198.243834144 Force two-norm initial, final = 0.0577564 1.31224e-08 Force max component initial, final = 0.0400604 1.02963e-08 Final line search alpha, max atom move = 1 1.02963e-08 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2241 | 5.2241 | 5.2241 | 0.0 | 91.99 Neigh | 0.04724 | 0.04724 | 0.04724 | 0.0 | 0.83 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 1.96 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.01 Other | | 0.2958 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23129 ave 23129 max 23129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23129 Ave neighs/atom = 199.388 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 : 78315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78315 -198.23973 -198.23973 1.9010108 -12.192838 9.1674204 8.7284498 -198.23973 0 78400 -198.23974 -198.23974 0.79238382 1.2715187 0.71306106 0.39257174 -198.23974 0 78500 -198.23974 -198.23974 0.00078482742 -0.00088351494 0.0013432191 0.0018947781 -198.23974 0 78600 -198.23974 -198.23974 0.00015664679 0.0014883292 0.00036750902 -0.0013858978 -198.23974 0 78700 -198.23974 -198.23974 3.5251761e-05 -3.1321467e-05 0.00011516824 2.1908514e-05 -198.23974 0 78781 -198.23974 -198.23974 -7.609567e-09 -1.3543261e-07 -1.4872751e-07 2.6133142e-07 -198.23974 0 Loop time of 8.16678 on 1 procs for 466 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 = -198.23972712 -198.239735793 -198.239735793 Force two-norm initial, final = 0.0566877 1.05971e-09 Force max component initial, final = 0.0391173 8.38396e-10 Final line search alpha, max atom move = 1 8.38396e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5773 | 7.5773 | 7.5773 | 0.0 | 92.78 Neigh | 0.0064697 | 0.0064697 | 0.0064697 | 0.0 | 0.08 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.69 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.4438 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23129 ave 23129 max 23129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23129 Ave neighs/atom = 199.388 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 : 78781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78781 -198.23563 -198.23563 1.90998 -11.879556 8.8957278 8.713768 -198.23563 0 78800 -198.23564 -198.23564 -0.29781658 -0.088631117 -0.60153338 -0.20328526 -198.23564 0 78900 -198.23564 -198.23564 -0.44618163 -0.085486358 -0.52110107 -0.73195745 -198.23564 0 79000 -198.23564 -198.23564 -0.0043187219 -0.010939232 -0.0040812411 0.0020643072 -198.23564 0 79052 -198.23564 -198.23564 0.0055374048 0.012726534 0.00676277 -0.0028770896 -198.23564 0 Loop time of 4.68599 on 1 procs for 271 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 = -198.235628207 -198.235636733 -198.235636733 Force two-norm initial, final = 0.0555204 4.74206e-05 Force max component initial, final = 0.0381126 4.08325e-05 Final line search alpha, max atom move = 1 4.08325e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2119 | 4.2119 | 4.2119 | 0.0 | 89.88 Neigh | 0.0065601 | 0.0065601 | 0.0065601 | 0.0 | 0.14 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 2.21 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Other | | 0.3632 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23129 ave 23129 max 23129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23129 Ave neighs/atom = 199.388 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 : 79052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79052 -198.23154 -198.23154 1.918716 -11.534399 8.6239448 8.6666023 -198.23154 0 79100 -198.23155 -198.23155 0.11339612 0.16743916 0.095497119 0.077252062 -198.23155 0 79200 -198.23155 -198.23155 -0.004080088 0.059765402 -0.04280549 -0.029200176 -198.23155 0 79300 -198.23155 -198.23155 0.030734552 0.063211564 -0.029999803 0.058991896 -198.23155 0 79400 -198.23155 -198.23155 -0.0065406474 -0.079830923 -0.019832592 0.080041573 -198.23155 0 79500 -198.23155 -198.23155 -0.00049601432 -0.00051005204 -0.00052231681 -0.00045567411 -198.23155 0 79600 -198.23155 -198.23155 -3.2061919e-06 3.6400534e-06 -8.9230438e-06 -4.3355853e-06 -198.23155 0 79694 -198.23155 -198.23155 3.003534e-09 -1.3671131e-08 2.4304212e-08 -1.6224797e-09 -198.23155 0 Loop time of 11.1492 on 1 procs for 642 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 = -198.231541945 -198.231550268 -198.231550268 Force two-norm initial, final = 0.0542348 1.06226e-10 Force max component initial, final = 0.0370057 7.79732e-11 Final line search alpha, max atom move = 1 7.79732e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9812 | 9.9812 | 9.9812 | 0.0 | 89.52 Neigh | 0.046173 | 0.046173 | 0.046173 | 0.0 | 0.41 Comm | 0.28436 | 0.28436 | 0.28436 | 0.0 | 2.55 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.01 Other | | 0.8359 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23121 ave 23121 max 23121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23121 Ave neighs/atom = 199.319 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 : 79694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79694 -198.22748 -198.22748 1.9108088 -11.196386 8.3321937 8.5966187 -198.22748 0 79700 -198.22749 -198.22749 -0.35874236 0.87584355 -0.14083862 -1.811232 -198.22749 0 79800 -198.22749 -198.22749 0.089707875 0.03314566 0.12291692 0.11306105 -198.22749 0 79900 -198.22749 -198.22749 -0.0041442222 -0.0016728133 -0.0049067398 -0.0058531134 -198.22749 0 79909 -198.22749 -198.22749 -0.014656895 -0.0097463852 -0.027167953 -0.0070563471 -198.22749 0 Loop time of 3.73922 on 1 procs for 215 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 = -198.227481133 -198.227489223 -198.227489223 Force two-norm initial, final = 0.0528992 9.58995e-05 Force max component initial, final = 0.0359217 8.71618e-05 Final line search alpha, max atom move = 1 8.71618e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3982 | 3.3982 | 3.3982 | 0.0 | 90.88 Neigh | 0.0049181 | 0.0049181 | 0.0049181 | 0.0 | 0.13 Comm | 0.072534 | 0.072534 | 0.072534 | 0.0 | 1.94 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.01 Other | | 0.263 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23126 ave 23126 max 23126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23126 Ave neighs/atom = 199.362 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 : 79909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79909 -198.22346 -198.22346 1.8884151 -10.83788 8.0139663 8.4891586 -198.22346 0 80000 -198.22347 -198.22347 0.088786283 0.098127925 0.0002211858 0.16800974 -198.22347 0 80100 -198.22347 -198.22347 -0.0078676973 0.00070582252 -0.0020015443 -0.02230737 -198.22347 0 80200 -198.22347 -198.22347 -0.00097121011 -0.0025007151 -0.00039290647 -2.0008796e-05 -198.22347 0 80300 -198.22347 -198.22347 1.0234708e-06 -1.5991248e-06 -7.8080556e-07 5.4503429e-06 -198.22347 0 80392 -198.22347 -198.22347 2.4516736e-07 -3.1618108e-08 2.6863882e-07 4.9848138e-07 -198.22347 0 Loop time of 8.49793 on 1 procs for 483 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 = -198.223458101 -198.223465929 -198.223465929 Force two-norm initial, final = 0.0514165 1.84489e-09 Force max component initial, final = 0.0347719 1.59929e-09 Final line search alpha, max atom move = 1 1.59929e-09 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7964 | 7.7964 | 7.7964 | 0.0 | 91.74 Neigh | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.51 Comm | 0.16612 | 0.16612 | 0.16612 | 0.0 | 1.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.01 Other | | 0.4905 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 80392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80392 -198.21948 -198.21948 1.8901578 -10.443013 7.7442445 8.3692423 -198.21948 0 80400 -198.21949 -198.21949 0.46322669 0.11903119 0.69018619 0.58046268 -198.21949 0 80500 -198.21949 -198.21949 0.0022034205 0.011899522 -0.032969027 0.027679766 -198.21949 0 80600 -198.21949 -198.21949 -0.0016145096 0.011157068 -0.012499662 -0.0035009349 -198.21949 0 80700 -198.21949 -198.21949 -6.6930869e-06 0.0021482447 -0.0011257009 -0.0010426231 -198.21949 0 80779 -198.21949 -198.21949 1.8690942e-06 8.8398569e-06 2.6902683e-06 -5.9228426e-06 -198.21949 0 Loop time of 6.73451 on 1 procs for 387 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 = -198.21948472 -198.219492211 -198.219492211 Force two-norm initial, final = 0.0499155 6.88357e-07 Force max component initial, final = 0.0335054 1.50219e-07 Final line search alpha, max atom move = 1 1.50219e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2006 | 6.2006 | 6.2006 | 0.0 | 92.07 Neigh | 0.0067279 | 0.0067279 | 0.0067279 | 0.0 | 0.10 Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 2.52 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.021173 | 0.021173 | 0.021173 | 0.0 | 0.31 Other | | 0.3362 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 80779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80779 -198.21557 -198.21557 1.8723004 -10.041972 7.4420023 8.216871 -198.21557 0 80800 -198.21558 -198.21558 1.0724809 0.77656043 0.077506627 2.3633755 -198.21558 0 80900 -198.21558 -198.21558 0.20996446 0.16089261 0.23197892 0.23702187 -198.21558 0 81000 -198.21558 -198.21558 0.00079918824 -0.0073969961 0.0076641615 0.0021303994 -198.21558 0 81100 -198.21558 -198.21558 0.0044887975 0.0052427173 0.0016847327 0.0065389424 -198.21558 0 81200 -198.21558 -198.21558 2.1653411e-06 1.8711544e-06 2.558916e-06 2.0659528e-06 -198.21558 0 81300 -198.21558 -198.21558 -1.2612153e-07 6.0741726e-08 1.4773909e-07 -5.868454e-07 -198.21558 0 81400 -198.21558 -198.21558 3.0091468e-09 -2.1830191e-07 1.8384141e-07 4.348794e-08 -198.21558 0 81500 -198.21558 -198.21558 -1.307685e-08 -1.4674818e-08 -9.7790846e-09 -1.4776648e-08 -198.21558 0 81564 -198.21558 -198.21558 -7.7179682e-10 -9.5972902e-10 -6.3320164e-10 -7.224598e-10 -198.21558 0 Loop time of 13.5939 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 = -198.215572243 -198.215579383 -198.215579383 Force two-norm initial, final = 0.0482959 4.96133e-12 Force max component initial, final = 0.0322191 3.0794e-12 Final line search alpha, max atom move = 1 3.0794e-12 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.454 | 12.454 | 12.454 | 0.0 | 91.62 Neigh | 0.046135 | 0.046135 | 0.046135 | 0.0 | 0.34 Comm | 0.31366 | 0.31366 | 0.31366 | 0.0 | 2.31 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 0.01 Other | | 0.7779 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 81564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81564 -198.21175 -198.21175 7.8714984 4.5739134 9.4325222 9.6080595 -198.21175 0 81600 -198.21176 -198.21176 0.024506477 0.15676251 0.097976494 -0.18121957 -198.21176 0 81700 -198.21176 -198.21176 -0.028404426 0.094764715 0.076499202 -0.2564772 -198.21176 0 81800 -198.21176 -198.21176 0.033318386 0.019341247 0.060654446 0.019959466 -198.21176 0 81900 -198.21176 -198.21176 0.018296707 -0.007881551 0.027963345 0.034808328 -198.21176 0 82000 -198.21176 -198.21176 -8.6764823e-05 9.4583468e-06 -0.00058308575 0.00031333293 -198.21176 0 82100 -198.21176 -198.21176 -2.643332e-06 1.0860593e-05 -5.1542789e-05 3.27522e-05 -198.21176 0 82102 -198.21176 -198.21176 -3.2966822e-05 -0.00015275098 1.7599878e-05 3.6250636e-05 -198.21176 0 Loop time of 9.32544 on 1 procs for 538 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 = -198.211751551 -198.21176049 -198.21176049 Force two-norm initial, final = 0.0460724 5.22177e-07 Force max component initial, final = 0.0308273 4.90118e-07 Final line search alpha, max atom move = 1 4.90118e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5301 | 8.5301 | 8.5301 | 0.0 | 91.47 Neigh | 0.08578 | 0.08578 | 0.08578 | 0.0 | 0.92 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 1.41 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.01 Other | | 0.5772 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 82102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82102 -198.2081 -198.2081 1.7359062 -9.3805774 6.777389 7.810907 -198.2081 0 82200 -198.20811 -198.20811 -0.069241058 -0.056258801 -0.12165308 -0.029811294 -198.20811 0 82300 -198.20811 -198.20811 0.0046980203 0.0086368973 -0.0043416241 0.0097987876 -198.20811 0 82400 -198.20811 -198.20811 6.4642061e-06 3.6927473e-06 9.0082419e-06 6.691629e-06 -198.20811 0 82430 -198.20811 -198.20811 4.5385266e-07 8.3911948e-06 -2.1979058e-06 -4.831731e-06 -198.20811 0 Loop time of 5.67979 on 1 procs for 328 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.208100561 -198.208106903 -198.208106903 Force two-norm initial, final = 0.0450891 3.25421e-08 Force max component initial, final = 0.0300988 2.69256e-08 Final line search alpha, max atom move = 1 2.69256e-08 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2487 | 5.2487 | 5.2487 | 0.0 | 92.41 Neigh | 0.045685 | 0.045685 | 0.045685 | 0.0 | 0.80 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 2.78 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Other | | 0.2266 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 82430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82430 -198.20462 -198.20462 7.6741538 2.260408 7.0300929 13.731961 -198.20462 0 82500 -198.20464 -198.20464 0.036670258 -0.038678107 -0.12356927 0.27225815 -198.20464 0 82600 -198.20464 -198.20464 -0.43182403 -0.31376823 -0.46058045 -0.52112341 -198.20464 0 82700 -198.20464 -198.20464 0.070424322 0.14250431 0.13699105 -0.068222392 -198.20464 0 82800 -198.20464 -198.20464 3.5787751e-06 -2.3922717e-06 9.3290472e-06 3.7995499e-06 -198.20464 0 82900 -198.20464 -198.20464 1.4198793e-07 -4.4955826e-07 -3.4429811e-09 8.7896504e-07 -198.20464 0 82902 -198.20464 -198.20464 5.3801338e-09 9.4605651e-10 9.380179e-09 5.8141658e-09 -198.20464 0 Loop time of 8.26562 on 1 procs for 472 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 = -198.204621763 -198.204635831 -198.204635831 Force two-norm initial, final = 0.0504609 1.02366e-09 Force max component initial, final = 0.0440613 2.26721e-10 Final line search alpha, max atom move = 1 2.26721e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5649 | 7.5649 | 7.5649 | 0.0 | 91.52 Neigh | 0.14553 | 0.14553 | 0.14553 | 0.0 | 1.76 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 1.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.01 Other | | 0.4058 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23112 ave 23112 max 23112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23112 Ave neighs/atom = 199.241 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 : 82902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82902 -198.20126 -198.20126 1.5937956 -8.5867175 6.1252827 7.2428217 -198.20126 0 83000 -198.20127 -198.20127 -0.25311536 -0.3092413 -0.067368643 -0.38273614 -198.20127 0 83100 -198.20127 -198.20127 0.0005264923 0.0026220987 3.0477157e-05 -0.001073099 -198.20127 0 83120 -198.20127 -198.20127 0.0084341071 0.0070827211 0.010292665 0.007926935 -198.20127 0 Loop time of 3.74942 on 1 procs for 218 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 = -198.201261857 -198.201267284 -198.201267284 Force two-norm initial, final = 0.0413295 4.75857e-05 Force max component initial, final = 0.0275532 3.30268e-05 Final line search alpha, max atom move = 1 3.30268e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4315 | 3.4315 | 3.4315 | 0.0 | 91.52 Neigh | 0.025334 | 0.025334 | 0.025334 | 0.0 | 0.68 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 2.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.02 Other | | 0.1867 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 83120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83120 -198.19813 -198.19813 4.4760358 -2.3989045 8.0883715 7.7386405 -198.19813 0 83200 -198.19814 -198.19814 0.036933264 0.026610533 0.088026923 -0.0038376653 -198.19814 0 83300 -198.19814 -198.19814 0.016849036 0.032872386 0.0044649527 0.013209769 -198.19814 0 83400 -198.19814 -198.19814 0.00063827063 0.00050551879 -0.0016689328 0.0030782258 -198.19814 0 83500 -198.19814 -198.19814 -1.1786966e-05 -2.7025189e-05 4.5575973e-05 -5.3911682e-05 -198.19814 0 83600 -198.19814 -198.19814 1.6392556e-06 2.9137754e-06 2.7116792e-06 -7.0768784e-07 -198.19814 0 83700 -198.19814 -198.19814 -1.1872004e-07 1.65388e-07 1.0698935e-07 -6.2853747e-07 -198.19814 0 83800 -198.19814 -198.19814 -2.7573291e-07 -2.6868095e-07 -2.719287e-07 -2.8658907e-07 -198.19814 0 83843 -198.19814 -198.19814 -1.0591087e-09 -4.9459232e-09 -1.4963087e-09 3.2649058e-09 -198.19814 0 Loop time of 12.594 on 1 procs for 723 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 = -198.198131147 -198.198137685 -198.198137685 Force two-norm initial, final = 0.0371362 1.3365e-10 Force max component initial, final = 0.0259543 2.50449e-11 Final line search alpha, max atom move = 1 2.50449e-11 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 92.95 Neigh | 0.072326 | 0.072326 | 0.072326 | 0.0 | 0.57 Comm | 0.17259 | 0.17259 | 0.17259 | 0.0 | 1.37 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.01 Other | | 0.6412 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 83843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83843 -198.19515 -198.19515 1.3816155 -7.946928 5.4334217 6.6583529 -198.19515 0 83900 -198.19515 -198.19515 0.031905897 0.10915886 -0.022363676 0.0089225101 -198.19515 0 84000 -198.19515 -198.19515 0.10256922 0.26910323 -0.063473992 0.1020784 -198.19515 0 84100 -198.19515 -198.19515 0.014299707 -0.01600481 0.05361454 0.0052893918 -198.19515 0 84200 -198.19515 -198.19515 0.00026155514 0.0008856104 0.00045824193 -0.00055918692 -198.19515 0 84300 -198.19515 -198.19515 -0.00046809028 -0.0027011822 0.00095297484 0.00034393653 -198.19515 0 84400 -198.19515 -198.19515 -1.1430991e-07 2.7694148e-06 1.1153405e-06 -4.2276851e-06 -198.19515 0 84500 -198.19515 -198.19515 1.2101706e-09 5.9651871e-10 -5.9290755e-09 8.9630686e-09 -198.19515 0 84560 -198.19515 -198.19515 -4.7287849e-10 -8.4089854e-10 -3.3852006e-10 -2.3921688e-10 -198.19515 0 Loop time of 12.3396 on 1 procs for 717 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 = -198.195149084 -198.195153604 -198.195153604 Force two-norm initial, final = 0.037808 5.42947e-12 Force max component initial, final = 0.0255012 2.6985e-12 Final line search alpha, max atom move = 1 2.6985e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 92.64 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 0.22 Comm | 0.25332 | 0.25332 | 0.25332 | 0.0 | 2.05 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.01 Other | | 0.6265 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23104 ave 23104 max 23104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23104 Ave neighs/atom = 199.172 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 : 84560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84560 -198.19229 -198.19229 1.337863 -7.4534801 5.1049254 6.3621437 -198.19229 0 84600 -198.19229 -198.19229 0.5625232 0.38492658 0.28686584 1.0157772 -198.19229 0 84700 -198.19229 -198.19229 -0.08697725 -0.090369589 -0.028401469 -0.14216069 -198.19229 0 84800 -198.19229 -198.19229 -0.057778056 -0.14875873 -0.0073081199 -0.017267319 -198.19229 0 84900 -198.19229 -198.19229 -0.0070553608 -0.0054861955 -0.010482088 -0.0051977991 -198.19229 0 85000 -198.19229 -198.19229 6.0065701e-06 0.00075615824 -0.0001176583 -0.00062048023 -198.19229 0 85024 -198.19229 -198.19229 3.2618798e-05 0.0002361084 -0.00030801588 0.00016976387 -198.19229 0 Loop time of 8.1538 on 1 procs for 464 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192287147 -198.192291227 -198.192291227 Force two-norm initial, final = 0.0356938 1.57858e-06 Force max component initial, final = 0.0239179 9.884e-07 Final line search alpha, max atom move = 1 9.884e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3952 | 7.3952 | 7.3952 | 0.0 | 90.70 Neigh | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.53 Comm | 0.23728 | 0.23728 | 0.23728 | 0.0 | 2.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.27 Other | | 0.456 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 85024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85024 -198.18959 -198.18959 -1.7540197 -15.287297 4.7731059 5.2521326 -198.18959 0 85100 -198.18959 -198.18959 0.13351815 0.59869888 -0.10663006 -0.091514359 -198.18959 0 85200 -198.18959 -198.18959 0.00012883247 -0.00044938198 -0.00021901451 0.0010548939 -198.18959 0 85201 -198.18959 -198.18959 -0.00061368135 0.00027364787 -0.00011920326 -0.0019954887 -198.18959 0 Loop time of 3.07071 on 1 procs for 177 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 = -198.189586017 -198.189589961 -198.189589961 Force two-norm initial, final = 0.0541862 8.03957e-06 Force max component initial, final = 0.0490568 6.40331e-06 Final line search alpha, max atom move = 1 6.40331e-06 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.708 | 2.708 | 2.708 | 0.0 | 88.19 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 0.64 Comm | 0.065833 | 0.065833 | 0.065833 | 0.0 | 2.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Other | | 0.2768 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 85201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85201 -198.18705 -198.18705 7.2259573 4.7241787 5.0167931 11.9369 -198.18705 0 85300 -198.18706 -198.18706 -0.2327011 -0.047234392 -0.071010329 -0.57985858 -198.18706 0 85400 -198.18706 -198.18706 -0.019495438 0.040825733 -0.023938469 -0.075373579 -198.18706 0 85500 -198.18706 -198.18706 0.0028712741 -0.014496205 -0.0031346128 0.02624464 -198.18706 0 85600 -198.18706 -198.18706 0.00017092445 -0.027883322 0.025600638 0.0027954579 -198.18706 0 85700 -198.18706 -198.18706 -0.00020198145 -0.00048644375 0.00010072825 -0.00022022885 -198.18706 0 85731 -198.18706 -198.18706 4.2177961e-05 2.7716666e-05 -2.3156175e-05 0.00012197339 -198.18706 0 Loop time of 9.21044 on 1 procs for 530 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 = -198.187051647 -198.187062993 -198.187062993 Force two-norm initial, final = 0.0445826 4.10722e-07 Force max component initial, final = 0.038305 3.91413e-07 Final line search alpha, max atom move = 1 3.91413e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2873 | 8.2873 | 8.2873 | 0.0 | 89.98 Neigh | 0.1551 | 0.1551 | 0.1551 | 0.0 | 1.68 Comm | 0.22069 | 0.22069 | 0.22069 | 0.0 | 2.40 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.01 Other | | 0.546 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 85731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85731 -198.18476 -198.18476 1.0615664 -6.1625471 4.0879194 5.2593269 -198.18476 0 85800 -198.18476 -198.18476 -0.11067533 0.24878869 -0.18154943 -0.39926524 -198.18476 0 85900 -198.18476 -198.18476 -0.0016950398 -0.001378248 -0.0025162304 -0.0011906409 -198.18476 0 85919 -198.18476 -198.18476 -0.0042419858 -0.0064564103 -0.0021587565 -0.0041107907 -198.18476 0 Loop time of 3.33224 on 1 procs for 188 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 = -198.184759528 -198.184762272 -198.184762272 Force two-norm initial, final = 0.0293144 3.0376e-05 Force max component initial, final = 0.0197762 2.07199e-05 Final line search alpha, max atom move = 1 2.07199e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0175 | 3.0175 | 3.0175 | 0.0 | 90.55 Neigh | 0.044501 | 0.044501 | 0.044501 | 0.0 | 1.34 Comm | 0.031249 | 0.031249 | 0.031249 | 0.0 | 0.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.01 Other | | 0.2385 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 85919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85919 -198.18261 -198.18261 1.0023647 -5.6423988 3.7474254 4.9020675 -198.18261 0 86000 -198.18261 -198.18261 -0.014501121 -0.022795348 -0.019300081 -0.0014079343 -198.18261 0 86100 -198.18261 -198.18261 0.000415592 0.00065022274 0.0013732009 -0.00077664766 -198.18261 0 86200 -198.18261 -198.18261 2.417166e-05 4.5440055e-06 -9.9070555e-05 0.00016704153 -198.18261 0 86300 -198.18261 -198.18261 1.757407e-07 -9.2541274e-05 0.00010779644 -1.4727944e-05 -198.18261 0 86400 -198.18261 -198.18261 1.1392717e-08 4.9940194e-09 1.6463606e-08 1.2720525e-08 -198.18261 0 86500 -198.18261 -198.18261 -2.0949205e-09 -6.7886931e-11 -5.1031701e-09 -1.1137044e-09 -198.18261 0 86600 -198.18261 -198.18261 3.626524e-10 5.3730329e-10 1.2638094e-09 -7.1315555e-10 -198.18261 0 86602 -198.18261 -198.18261 1.8215112e-09 1.6359505e-09 8.6010919e-10 2.968474e-09 -198.18261 0 Loop time of 11.7584 on 1 procs for 683 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 = -198.182606055 -198.1826084 -198.1826084 Force two-norm initial, final = 0.0270117 1.15909e-11 Force max component initial, final = 0.0181071 9.52611e-12 Final line search alpha, max atom move = 1 9.52611e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 92.05 Neigh | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.01 Comm | 0.29353 | 0.29353 | 0.29353 | 0.0 | 2.50 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.01 Other | | 0.6378 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 86602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86602 -198.18061 -198.18061 -5.0951461 -6.9068628 1.0994609 -9.4780363 -198.18061 0 86700 -198.18063 -198.18063 0.74391287 -1.1682837 -0.65375892 4.0537812 -198.18063 0 86800 -198.18064 -198.18064 -0.38397099 -0.10261788 -0.13701682 -0.91227828 -198.18064 0 86900 -198.18064 -198.18064 -0.73771955 -0.34187777 -0.42703532 -1.4442456 -198.18064 0 87000 -198.18064 -198.18064 -0.76066912 0.086652037 -0.56770893 -1.8009505 -198.18064 0 87100 -198.18065 -198.18065 -0.048488115 -0.067367122 -0.041338583 -0.03675864 -198.18065 0 87200 -198.18065 -198.18065 -0.0038222322 -0.0035882944 -0.0028861448 -0.0049922576 -198.18065 0 87267 -198.18065 -198.18065 -0.00013876708 0.0007768125 -9.1896844e-05 -0.0011012169 -198.18065 0 Loop time of 12.0085 on 1 procs for 665 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 = -198.180613578 -198.180646028 -198.180646028 Force two-norm initial, final = 0.0380816 5.19584e-06 Force max component initial, final = 0.0304163 3.53394e-06 Final line search alpha, max atom move = 1 3.53394e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 89.76 Neigh | 0.4107 | 0.4107 | 0.4107 | 0.0 | 3.42 Comm | 0.20029 | 0.20029 | 0.20029 | 0.0 | 1.67 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.01 Other | | 0.6172 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 78 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 : 87267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87267 -198.17887 -198.17887 0.83052764 -4.5537099 3.0487452 3.9965476 -198.17887 0 87300 -198.17887 -198.17887 0.033402585 0.054582388 0.085602464 -0.039977099 -198.17887 0 87400 -198.17887 -198.17887 0.095702225 0.078329196 0.18377759 0.024999892 -198.17887 0 87500 -198.17887 -198.17887 0.035086854 0.017305225 0.037329534 0.050625801 -198.17887 0 87600 -198.17887 -198.17887 0.015690371 -0.01178707 0.012480379 0.046377803 -198.17887 0 87700 -198.17887 -198.17887 -0.0010236622 -0.000446179 -0.0016059862 -0.0010188213 -198.17887 0 87800 -198.17887 -198.17887 2.5001759e-05 2.8779389e-05 2.271073e-05 2.3515158e-05 -198.17887 0 87900 -198.17887 -198.17887 3.6746846e-09 6.4037499e-08 -7.1315813e-08 1.8302367e-08 -198.17887 0 88000 -198.17887 -198.17887 2.7864915e-09 1.5185391e-09 1.6342335e-10 6.677512e-09 -198.17887 0 88100 -198.17887 -198.17887 -4.6756523e-09 -1.239772e-08 -4.4649515e-10 -1.1827421e-09 -198.17887 0 88131 -198.17887 -198.17887 -1.5018785e-09 -1.9300385e-09 -6.5717967e-10 -1.9184172e-09 -198.17887 0 Loop time of 14.9963 on 1 procs for 864 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 = -198.178867903 -198.178869506 -198.178869506 Force two-norm initial, final = 0.0219172 9.62696e-12 Force max component initial, final = 0.0146125 6.19349e-12 Final line search alpha, max atom move = 1 6.19349e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.092 | 14.092 | 14.092 | 0.0 | 93.97 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 1.22 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.01 Other | | 0.7181 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 88131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88131 -198.17728 -198.17728 -5.2913093 -13.594469 0.38591859 -2.6653781 -198.17728 0 88200 -198.17729 -198.17729 -0.59215939 -0.85671715 -0.56651169 -0.35324934 -198.17729 0 88300 -198.17729 -198.17729 -0.020974986 -0.013713376 -0.018516535 -0.030695045 -198.17729 0 88400 -198.17729 -198.17729 -0.00093999553 -0.0043381484 -0.0049721974 0.0064903592 -198.17729 0 88500 -198.17729 -198.17729 -1.4006019e-05 -2.2396879e-05 -1.8933646e-05 -6.8753344e-07 -198.17729 0 88600 -198.17729 -198.17729 5.9796316e-09 6.3104788e-09 5.5755441e-09 6.0528719e-09 -198.17729 0 88655 -198.17729 -198.17729 -1.0109887e-08 -2.4846503e-09 -2.0084517e-08 -7.760494e-09 -198.17729 0 Loop time of 9.08531 on 1 procs for 524 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 = -198.177281351 -198.177286034 -198.177286034 Force two-norm initial, final = 0.0445949 6.97355e-11 Force max component initial, final = 0.0436238 6.44468e-11 Final line search alpha, max atom move = 1 6.44468e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4156 | 8.4156 | 8.4156 | 0.0 | 92.63 Neigh | 0.003268 | 0.003268 | 0.003268 | 0.0 | 0.04 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 1.60 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.01 Other | | 0.5199 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 88655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88655 -198.17592 -198.17592 0.63455188 -3.5461657 2.3246543 3.125167 -198.17592 0 88700 -198.17592 -198.17592 0.04566889 -0.15707211 0.0111696 0.28290918 -198.17592 0 88800 -198.17592 -198.17592 0.018147178 0.0045043195 0.012776205 0.037161008 -198.17592 0 88900 -198.17592 -198.17592 -0.0013595027 -0.0017256986 -0.0011426833 -0.0012101261 -198.17592 0 89000 -198.17592 -198.17592 1.899473e-05 1.0273993e-05 2.8116426e-05 1.8593773e-05 -198.17592 0 89100 -198.17592 -198.17592 -1.4283232e-07 -1.92622e-07 1.1461452e-07 -3.5048948e-07 -198.17592 0 89195 -198.17592 -198.17592 1.4121956e-08 6.4966965e-09 4.2411669e-08 -6.5424987e-09 -198.17592 0 Loop time of 9.32557 on 1 procs for 540 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 = -198.175921855 -198.175922846 -198.175922846 Force two-norm initial, final = 0.017023 1.40683e-10 Force max component initial, final = 0.0113791 1.36092e-10 Final line search alpha, max atom move = 1 1.36092e-10 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5673 | 8.5673 | 8.5673 | 0.0 | 91.87 Neigh | 0.023186 | 0.023186 | 0.023186 | 0.0 | 0.25 Comm | 0.18384 | 0.18384 | 0.18384 | 0.0 | 1.97 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.23 Other | | 0.5296 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 89195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89195 -198.17473 -198.17473 0.56937851 -2.9894145 1.9758259 2.7217241 -198.17473 0 89200 -198.17473 -198.17473 0.60945693 -0.37336949 2.9411566 -0.73941637 -198.17473 0 89300 -198.17473 -198.17473 0.00097876087 0.0028777417 -0.0090989028 0.0091574437 -198.17473 0 89400 -198.17473 -198.17473 -0.00017768225 -0.00017017762 -0.00020619518 -0.00015667396 -198.17473 0 89500 -198.17473 -198.17473 -4.9977257e-05 -4.6754869e-05 0.00019022464 -0.00029340154 -198.17473 0 89600 -198.17473 -198.17473 -8.979621e-08 3.7757235e-07 3.117396e-07 -9.5870058e-07 -198.17473 0 89700 -198.17473 -198.17473 -5.3211446e-09 9.9304386e-09 -1.2657967e-08 -1.3235905e-08 -198.17473 0 89740 -198.17473 -198.17473 1.5950017e-09 2.224031e-09 -3.7655398e-09 6.3265137e-09 -198.17473 0 Loop time of 9.48911 on 1 procs for 545 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 = -198.174728481 -198.174729227 -198.174729227 Force two-norm initial, final = 0.0145444 2.55313e-11 Force max component initial, final = 0.00959258 2.03008e-11 Final line search alpha, max atom move = 1 2.03008e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8625 | 8.8625 | 8.8625 | 0.0 | 93.40 Neigh | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.23 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 1.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.4606 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 89740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89740 -198.17371 -198.17371 0.50301844 -2.4292182 1.6260319 2.3122416 -198.17371 0 89800 -198.17371 -198.17371 0.0091869151 0.0050310548 0.017916243 0.0046134475 -198.17371 0 89900 -198.17371 -198.17371 -0.0003845597 -0.00033138741 -0.00017471229 -0.00064757942 -198.17371 0 90000 -198.17371 -198.17371 1.9027028e-05 2.43427e-05 1.7603962e-05 1.5134423e-05 -198.17371 0 90100 -198.17371 -198.17371 -2.1005936e-05 -2.0688525e-05 -2.1069768e-05 -2.1259514e-05 -198.17371 0 90200 -198.17371 -198.17371 1.0993681e-08 -5.9180998e-08 2.2725079e-08 6.9436961e-08 -198.17371 0 90274 -198.17371 -198.17371 -7.6944461e-09 -1.606068e-08 -8.4552665e-09 1.4326078e-09 -198.17371 0 Loop time of 9.0773 on 1 procs for 534 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 = -198.173707296 -198.173707832 -198.173707832 Force two-norm initial, final = 0.01205 5.91549e-11 Force max component initial, final = 0.00779503 5.15372e-11 Final line search alpha, max atom move = 1 5.15372e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4093 | 8.4093 | 8.4093 | 0.0 | 92.64 Neigh | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.24 Comm | 0.14637 | 0.14637 | 0.14637 | 0.0 | 1.61 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.01 Other | | 0.4984 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 90274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90274 -198.17286 -198.17286 0.43569873 -1.8662539 1.2754807 1.8978694 -198.17286 0 90300 -198.17286 -198.17286 0.017382761 0.052082405 0.025716979 -0.025651101 -198.17286 0 90400 -198.17286 -198.17286 -0.029080556 -0.021457348 -0.02624649 -0.03953783 -198.17286 0 90500 -198.17286 -198.17286 0.0020413746 0.0030338436 0.0042339693 -0.001143689 -198.17286 0 90600 -198.17286 -198.17286 7.4426505e-05 3.5209507e-05 3.5863278e-06 0.00018448368 -198.17286 0 90700 -198.17286 -198.17286 -1.0910823e-06 -1.9865887e-06 1.5200891e-06 -2.8067473e-06 -198.17286 0 90759 -198.17286 -198.17286 1.0459822e-06 -1.9146113e-06 2.31307e-06 2.7394879e-06 -198.17286 0 Loop time of 7.98972 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17286045 -198.172860815 -198.172860815 Force two-norm initial, final = 0.00954705 1.31185e-08 Force max component initial, final = 0.00609002 8.79064e-09 Final line search alpha, max atom move = 1 8.79064e-09 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3909 | 7.3909 | 7.3909 | 0.0 | 92.50 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.02 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 2.04 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.01 Other | | 0.4333 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 90759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90759 -198.17219 -198.17219 0.367647 -1.3011968 0.92437965 1.4797582 -198.17219 0 90800 -198.17219 -198.17219 -0.1585013 -0.16357305 0.0086479367 -0.32057878 -198.17219 0 90900 -198.17219 -198.17219 -0.018854011 -0.0079350051 -0.042513954 -0.0061130754 -198.17219 0 91000 -198.17219 -198.17219 0.00099012511 4.4502001e-05 -0.0040025472 0.0069284205 -198.17219 0 91100 -198.17219 -198.17219 0.0064051671 0.0067138715 0.0088003759 0.0037012539 -198.17219 0 91165 -198.17219 -198.17219 1.6464419e-06 3.0911742e-06 -2.834027e-06 4.6821785e-06 -198.17219 0 Loop time of 6.63222 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.172189594 -198.172189826 -198.172189826 Force two-norm initial, final = 0.00704796 9.54583e-08 Force max component initial, final = 0.00474837 1.90128e-08 Final line search alpha, max atom move = 0.5 9.50641e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0746 | 6.0746 | 6.0746 | 0.0 | 91.59 Neigh | 0.0179 | 0.0179 | 0.0179 | 0.0 | 0.27 Comm | 0.13835 | 0.13835 | 0.13835 | 0.0 | 2.09 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.01 Other | | 0.4003 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 91165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91165 -198.1717 -198.1717 0.29908797 -0.73470797 0.57292133 1.0590505 -198.1717 0 91200 -198.1717 -198.1717 0.033678413 0.051279882 -0.028987144 0.078742501 -198.1717 0 91300 -198.1717 -198.1717 -0.043073664 -0.068220109 -0.055068054 -0.0059328298 -198.1717 0 91400 -198.1717 -198.1717 -0.0031472582 -0.017101505 -0.012935621 0.020595351 -198.1717 0 91500 -198.1717 -198.1717 -0.0030281019 -0.0017197262 -0.0023993268 -0.0049652527 -198.1717 0 91558 -198.1717 -198.1717 -1.3978998e-05 -3.3994734e-05 -1.496132e-05 7.0190602e-06 -198.1717 0 Loop time of 6.44 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171695876 -198.171696015 -198.171696015 Force two-norm initial, final = 0.00458363 4.63624e-07 Force max component initial, final = 0.00339838 1.15862e-07 Final line search alpha, max atom move = 0.5 5.79311e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0613 | 6.0613 | 6.0613 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080693 | 0.080693 | 0.080693 | 0.0 | 1.25 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.33 Other | | 0.2767 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 91558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91558 -198.17145 -198.17145 6.2097713 -6.0540239 2.5003257 22.183012 -198.17145 0 91600 -198.1715 -198.1715 -0.74835079 -0.60663456 -1.4917047 -0.14671312 -198.1715 0 91700 -198.17151 -198.17151 -0.92020711 -1.6248501 -1.0554632 -0.080307996 -198.17151 0 91800 -198.17151 -198.17151 -0.4605355 -1.0337773 -0.97615795 0.62832877 -198.17151 0 91900 -198.17152 -198.17152 -0.45585261 -1.0372432 -1.0062229 0.67590827 -198.17152 0 92000 -198.17152 -198.17152 -0.075702092 -0.12289354 -0.18744934 0.083236606 -198.17152 0 92100 -198.17152 -198.17152 0.33452512 0.30933182 0.33945231 0.35479124 -198.17152 0 92200 -198.17152 -198.17152 -0.029161756 -0.026616809 0.14433275 -0.20520121 -198.17152 0 92300 -198.17152 -198.17152 -0.0016795891 -0.0044894083 -0.0040424489 0.0034930899 -198.17152 0 92400 -198.17152 -198.17152 -1.9627081e-06 1.5404205e-05 -8.4492729e-06 -1.2843057e-05 -198.17152 0 92500 -198.17152 -198.17152 -1.7328049e-07 -3.0344388e-07 -2.7928343e-07 6.2885854e-08 -198.17152 0 92600 -198.17152 -198.17152 4.3364708e-10 9.4220049e-10 1.5064192e-09 -1.1476785e-09 -198.17152 0 92622 -198.17152 -198.17152 2.7847629e-10 1.1004257e-09 -5.0295743e-11 -2.1470113e-10 -198.17152 0 Loop time of 17.6572 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171450354 -198.171520871 -198.171520871 Force two-norm initial, final = 0.0745495 3.85153e-12 Force max component initial, final = 0.0711829 3.5314e-12 Final line search alpha, max atom move = 1 3.5314e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.347 | 16.347 | 16.347 | 0.0 | 92.58 Neigh | 0.21922 | 0.21922 | 0.21922 | 0.0 | 1.24 Comm | 0.21423 | 0.21423 | 0.21423 | 0.0 | 1.21 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.01 Other | | 0.8737 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 92622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92622 -198.17163 -198.17163 -0.042835697 0.23977747 -0.22281529 -0.14546927 -198.17163 0 92700 -198.17163 -198.17163 -2.5007565e-05 -0.0061466345 0.0060362554 3.5356455e-05 -198.17163 0 92800 -198.17163 -198.17163 -0.00058890303 -0.0015423766 -0.0010882468 0.00086391432 -198.17163 0 92900 -198.17163 -198.17163 -2.2531176e-06 6.5711134e-07 -6.5850494e-06 -8.314148e-07 -198.17163 0 93000 -198.17163 -198.17163 -2.7815816e-08 1.6371886e-07 1.4031734e-07 -3.8748364e-07 -198.17163 0 93086 -198.17163 -198.17163 1.5069612e-08 1.2168291e-08 2.990032e-08 3.1402236e-09 -198.17163 0 Loop time of 7.60309 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 = -198.171628802 -198.171628892 -198.171628892 Force two-norm initial, final = 0.00128943 1.04495e-10 Force max component initial, final = 0.000769477 9.59541e-11 Final line search alpha, max atom move = 1 9.59541e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9588 | 6.9588 | 6.9588 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 2.60 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.01 Other | | 0.4453 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 93086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93086 -198.17195 -198.17195 -12.215673 -2.777542 -5.2000602 -28.669417 -198.17195 0 93100 -198.17198 -198.17198 -6.4993455 -15.212861 -3.6270576 -0.65811756 -198.17198 0 93200 -198.17199 -198.17199 -0.064543296 -0.35059158 -0.71508204 0.87204373 -198.17199 0 93300 -198.172 -198.172 -0.54736486 -1.1287331 -0.92047811 0.40711664 -198.172 0 93400 -198.172 -198.172 -0.40939719 -0.93110603 -0.79194418 0.49485865 -198.172 0 93500 -198.172 -198.172 -0.88282298 -1.0039015 -1.9317632 0.28719575 -198.172 0 93600 -198.172 -198.172 0.2385447 0.25008361 0.14928753 0.31626296 -198.172 0 93700 -198.172 -198.172 -0.072766093 -0.0084442799 -0.083275395 -0.12657861 -198.172 0 93800 -198.172 -198.172 0.0080294151 0.011956228 0.01889384 -0.0067618223 -198.172 0 93900 -198.172 -198.172 8.6733877e-05 -0.00016305134 0.00026964444 0.00015360854 -198.172 0 93999 -198.172 -198.172 -0.00050911113 -0.0005071046 -0.00036362274 -0.00065660604 -198.172 0 Loop time of 15.3248 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 = -198.171950208 -198.172001257 -198.172001257 Force two-norm initial, final = 0.0941525 3.02082e-06 Force max component initial, final = 0.0920039 2.10714e-06 Final line search alpha, max atom move = 1 2.10714e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.91 | 13.91 | 13.91 | 0.0 | 90.77 Neigh | 0.2567 | 0.2567 | 0.2567 | 0.0 | 1.68 Comm | 0.26479 | 0.26479 | 0.26479 | 0.0 | 1.73 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 0.01 Other | | 0.8914 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23064 ave 23064 max 23064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23064 Ave neighs/atom = 198.828 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 : 93999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93999 -198.17254 -198.17254 -0.24206666 1.3928903 -0.95334879 -1.1657415 -198.17254 0 94000 -198.17254 -198.17254 0.24439357 0.31153672 0.0034727284 0.41817125 -198.17254 0 94100 -198.17254 -198.17254 -0.0025333306 0.022648835 0.0460054 -0.076254227 -198.17254 0 94200 -198.17254 -198.17254 -0.00010848371 0.00011492605 -0.0031557425 0.0027153653 -198.17254 0 94300 -198.17254 -198.17254 -4.6980881e-06 -2.7343605e-05 3.5628323e-05 -2.2378983e-05 -198.17254 0 94400 -198.17254 -198.17254 -1.1178474e-05 -1.0752392e-05 -9.6767227e-06 -1.3106309e-05 -198.17254 0 94500 -198.17254 -198.17254 -2.6758225e-07 1.0607793e-07 -3.8543417e-07 -5.2339053e-07 -198.17254 0 94600 -198.17254 -198.17254 -5.7629656e-07 -2.1216095e-06 1.5334654e-06 -1.1407456e-06 -198.17254 0 94700 -198.17254 -198.17254 1.2862887e-08 4.590054e-09 5.3970853e-08 -1.9972246e-08 -198.17254 0 94713 -198.17254 -198.17254 -1.5462351e-08 -1.7299063e-08 -1.1317795e-08 -1.7770194e-08 -198.17254 0 Loop time of 11.7151 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172537802 -198.172538017 -198.172538017 Force two-norm initial, final = 0.00665077 1.46385e-10 Force max component initial, final = 0.00446963 5.70227e-11 Final line search alpha, max atom move = 1 5.70227e-11 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30027 | 0.30027 | 0.30027 | 0.0 | 2.56 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.01 Other | | 0.5825 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 94713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94713 -198.17325 -198.17325 -0.30935276 1.9573512 -1.3034584 -1.581951 -198.17325 0 94800 -198.17325 -198.17325 -0.0027602863 -0.0043134223 0.022465404 -0.026432841 -198.17325 0 94900 -198.17325 -198.17325 0.020794519 0.025647755 0.033745926 0.0029898749 -198.17325 0 94929 -198.17325 -198.17325 -0.0023089154 0.00040963636 -0.0045019244 -0.0028344582 -198.17325 0 Loop time of 3.56695 on 1 procs for 216 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 = -198.173250115 -198.173250457 -198.173250457 Force two-norm initial, final = 0.00917429 1.89528e-05 Force max component initial, final = 0.00628092 1.44462e-05 Final line search alpha, max atom move = 1 1.44462e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3106 | 3.3106 | 3.3106 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051446 | 0.051446 | 0.051446 | 0.0 | 1.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.01 Other | | 0.2043 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 94929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94929 -198.17414 -198.17414 -0.37864184 2.5192422 -1.6576671 -1.9975007 -198.17414 0 95000 -198.17414 -198.17414 0.0011749574 -0.0080620687 -0.0094770313 0.021063972 -198.17414 0 95100 -198.17414 -198.17414 -0.0041555857 -0.012842148 0.01966223 -0.01928684 -198.17414 0 95200 -198.17414 -198.17414 5.7959204e-05 -0.00011414063 -6.2248483e-07 0.00028864072 -198.17414 0 95300 -198.17414 -198.17414 -1.1027549e-06 -3.3533569e-06 -8.3095799e-07 8.7605027e-07 -198.17414 0 95386 -198.17414 -198.17414 1.7290128e-08 3.6980618e-08 -7.6996289e-09 2.2589396e-08 -198.17414 0 Loop time of 7.52381 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174136297 -198.174136812 -198.174136812 Force two-norm initial, final = 0.0117006 1.41436e-10 Force max component initial, final = 0.00808395 1.18665e-10 Final line search alpha, max atom move = 1 1.18665e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0771 | 7.0771 | 7.0771 | 0.0 | 94.06 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.24 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 1.60 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.307 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 95386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95386 -198.17519 -198.17519 -0.44227917 3.0772182 -2.001935 -2.4021206 -198.17519 0 95400 -198.17519 -198.17519 -0.007493252 -0.10791947 0.11962879 -0.03418907 -198.17519 0 95500 -198.17519 -198.17519 0.016978073 0.0030807241 0.028344084 0.019509411 -198.17519 0 95600 -198.17519 -198.17519 2.7702362e-05 0.00012023198 -0.00035239727 0.00031527238 -198.17519 0 95700 -198.17519 -198.17519 9.0532838e-05 0.00038161948 -0.0001751128 6.5091831e-05 -198.17519 0 95800 -198.17519 -198.17519 -8.5790241e-06 -4.2617803e-06 -5.0141719e-06 -1.646112e-05 -198.17519 0 95862 -198.17519 -198.17519 -3.5999579e-10 -1.0856604e-09 -5.0277866e-10 5.0845167e-10 -198.17519 0 Loop time of 7.88271 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175194099 -198.175194811 -198.175194811 Force two-norm initial, final = 0.0141861 6.52491e-12 Force max component initial, final = 0.0098744 3.48369e-12 Final line search alpha, max atom move = 1 3.48369e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2546 | 7.2546 | 7.2546 | 0.0 | 92.03 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 0.30 Comm | 0.13827 | 0.13827 | 0.13827 | 0.0 | 1.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.4652 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23024 ave 23024 max 23024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23024 Ave neighs/atom = 198.483 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 : 95862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95862 -198.17642 -198.17642 -0.50695974 3.6317924 -2.3495313 -2.8031403 -198.17642 0 95900 -198.17642 -198.17642 -0.20332594 -0.0088211996 0.068507488 -0.66966412 -198.17642 0 95964 -198.17642 -198.17642 -0.0086294262 -0.0089834931 -0.012813322 -0.0040914631 -198.17642 0 Loop time of 1.6986 on 1 procs for 102 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.176420736 -198.176421683 -198.176421683 Force two-norm initial, final = 0.0166631 6.42901e-05 Force max component initial, final = 0.0116539 4.11165e-05 Final line search alpha, max atom move = 1 4.11165e-05 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 90.37 Neigh | 0.023844 | 0.023844 | 0.023844 | 0.0 | 1.40 Comm | 0.02576 | 0.02576 | 0.02576 | 0.0 | 1.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Other | | 0.1136 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23032 ave 23032 max 23032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23032 Ave neighs/atom = 198.552 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 : 95964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95964 -198.17789 -198.17789 5.3931778 13.656456 -0.43327811 2.956356 -198.17789 0 96000 -198.1779 -198.1779 0.9537636 0.82034986 1.639206 0.40173488 -198.1779 0 96100 -198.1779 -198.1779 0.27123665 0.60092068 0.38113018 -0.16834091 -198.1779 0 96200 -198.1779 -198.1779 -0.021196821 -0.010770029 -0.13080045 0.07798002 -198.1779 0 96300 -198.1779 -198.1779 0.0050460115 0.032159418 0.015607172 -0.032628555 -198.1779 0 96400 -198.1779 -198.1779 -0.013217144 -0.0091360222 -0.021545021 -0.0089703876 -198.1779 0 96500 -198.1779 -198.1779 4.4571247e-06 -1.5174767e-05 -2.1840456e-05 5.0386597e-05 -198.1779 0 96600 -198.1779 -198.1779 -1.1934835e-07 2.8814376e-07 -2.0644502e-07 -4.3974379e-07 -198.1779 0 96700 -198.1779 -198.1779 -1.8428423e-09 1.6214244e-11 -1.4172173e-09 -4.1275239e-09 -198.1779 0 96724 -198.1779 -198.1779 -1.6198216e-10 -8.3184329e-10 -2.8862316e-10 6.3451996e-10 -198.1779 0 Loop time of 12.6359 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177892576 -198.177897312 -198.177897312 Force two-norm initial, final = 0.044979 4.84267e-12 Force max component initial, final = 0.0438216 2.66922e-12 Final line search alpha, max atom move = 1 2.66922e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 91.99 Neigh | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Comm | 0.25427 | 0.25427 | 0.25427 | 0.0 | 2.01 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.01 Other | | 0.754 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 96724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96724 -198.17953 -198.17953 -0.70169714 4.6347686 -3.0704323 -3.6694278 -198.17953 0 96800 -198.17954 -198.17954 0.075791452 0.039708772 0.14694942 0.04071616 -198.17954 0 96900 -198.17954 -198.17954 -0.003184273 0.021962558 -0.030314839 -0.001200538 -198.17954 0 97000 -198.17954 -198.17954 -1.0143448e-05 8.8366959e-05 -0.00012005716 1.259859e-06 -198.17954 0 97100 -198.17954 -198.17954 -1.0130733e-08 -1.1074005e-08 -1.2412729e-08 -6.9054661e-09 -198.17954 0 97151 -198.17954 -198.17954 4.2053709e-07 8.1582425e-07 -5.5689208e-08 5.0147623e-07 -198.17954 0 Loop time of 7.06632 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179534011 -198.179535558 -198.179535558 Force two-norm initial, final = 0.0215307 3.09955e-09 Force max component initial, final = 0.0148728 2.61789e-09 Final line search alpha, max atom move = 1 2.61789e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5266 | 6.5266 | 6.5266 | 0.0 | 92.36 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 0.33 Comm | 0.13579 | 0.13579 | 0.13579 | 0.0 | 1.92 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.01 Other | | 0.3792 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 97151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97151 -198.18136 -198.18136 11.288199 8.8390602 1.1879247 23.837611 -198.18136 0 97200 -198.1814 -198.1814 -0.47743869 -0.40178251 -1.3428048 0.31227128 -198.1814 0 97300 -198.1814 -198.1814 -0.47166641 -0.58073189 -1.0358676 0.20160028 -198.1814 0 97400 -198.18141 -198.18141 -0.11125932 -0.24630068 0.014502575 -0.10197984 -198.18141 0 97500 -198.18141 -198.18141 0.012414545 0.11715231 -0.019027765 -0.06088091 -198.18141 0 97600 -198.18141 -198.18141 0.0016349042 0.0011255169 -0.0037398162 0.0075190118 -198.18141 0 97700 -198.18141 -198.18141 0.00061089927 0.0015050401 -0.00025526659 0.00058292427 -198.18141 0 97800 -198.18141 -198.18141 1.8746636e-05 -2.638276e-05 -4.0873318e-05 0.00012349599 -198.18141 0 97896 -198.18141 -198.18141 1.1617097e-08 -4.1287533e-08 3.3776828e-08 4.2361997e-08 -198.18141 0 Loop time of 12.5231 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.181360128 -198.181405889 -198.181405889 Force two-norm initial, final = 0.0819296 1.38446e-09 Force max component initial, final = 0.0764935 4.1185e-10 Final line search alpha, max atom move = 0.5 2.05925e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.35 | 11.35 | 11.35 | 0.0 | 90.63 Neigh | 0.22454 | 0.22454 | 0.22454 | 0.0 | 1.79 Comm | 0.22741 | 0.22741 | 0.22741 | 0.0 | 1.82 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.17 Other | | 0.6991 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 97896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97896 -198.18345 -198.18345 5.1374171 9.2659231 -3.1935255 9.3398537 -198.18345 0 97900 -198.18345 -198.18345 -1.2389524 -2.9132566 -4.1850387 3.381438 -198.18345 0 98000 -198.18346 -198.18346 0.032020533 0.38564532 0.33485827 -0.62444199 -198.18346 0 98100 -198.18346 -198.18346 0.026986741 -0.039951432 0.042514451 0.078397203 -198.18346 0 98200 -198.18346 -198.18346 0.027501523 -0.0015059996 0.16009112 -0.076080555 -198.18346 0 98300 -198.18346 -198.18346 0.0074370967 -0.014664777 0.021754961 0.015221106 -198.18346 0 98400 -198.18346 -198.18346 0.0066261128 0.021920923 -0.02672414 0.024681556 -198.18346 0 98500 -198.18346 -198.18346 0.014409713 -0.0039012414 0.017596731 0.02953365 -198.18346 0 98600 -198.18346 -198.18346 0.015957075 -0.29397183 0.08850659 0.25333646 -198.18346 0 98700 -198.18346 -198.18346 0.0016926699 -0.00018765454 0.0031882699 0.0020773944 -198.18346 0 98800 -198.18346 -198.18346 5.7813798e-06 8.0892108e-06 1.0604705e-05 -1.3497768e-06 -198.18346 0 98900 -198.18346 -198.18346 2.2604297e-06 3.5283958e-06 1.29382e-06 1.9590734e-06 -198.18346 0 99000 -198.18346 -198.18346 1.9962485e-09 -3.1509595e-08 4.3607696e-08 -6.1093559e-09 -198.18346 0 99022 -198.18346 -198.18346 -1.6550469e-07 -3.5202669e-08 -2.9715665e-07 -1.6415476e-07 -198.18346 0 Loop time of 18.3518 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18344556 -198.183457934 -198.183457934 Force two-norm initial, final = 0.0436684 1.09858e-09 Force max component initial, final = 0.0299731 9.53678e-10 Final line search alpha, max atom move = 1 9.53678e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.633 | 16.633 | 16.633 | 0.0 | 90.63 Neigh | 0.048856 | 0.048856 | 0.048856 | 0.0 | 0.27 Comm | 0.44311 | 0.44311 | 0.44311 | 0.0 | 2.41 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.12 Other | | 1.204 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 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 : 99022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99022 -198.18566 -198.18566 -0.97198968 6.2177979 -4.0981332 -5.0356337 -198.18566 0 99100 -198.18567 -198.18567 -0.22685175 -0.58437188 -0.76028794 0.66410455 -198.18567 0 99200 -198.18567 -198.18567 0.0058899252 -0.0079416508 -0.0048525813 0.030464008 -198.18567 0 99300 -198.18567 -198.18567 -0.033948301 -0.005556052 -0.0086379496 -0.087650901 -198.18567 0 99400 -198.18567 -198.18567 0.0061259844 0.0083291705 0.0030073637 0.007041419 -198.18567 0 99500 -198.18567 -198.18567 0.00050411141 -0.0013014414 0.00099864215 0.0018151335 -198.18567 0 99516 -198.18567 -198.18567 0.0016987707 -0.00017728301 0.0035157744 0.0017578206 -198.18567 0 Loop time of 8.07398 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185661998 -198.185670767 -198.185670767 Force two-norm initial, final = 0.0290445 1.26369e-05 Force max component initial, final = 0.0199545 1.12826e-05 Final line search alpha, max atom move = 1 1.12826e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3548 | 7.3548 | 7.3548 | 0.0 | 91.09 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 0.33 Comm | 0.19587 | 0.19587 | 0.19587 | 0.0 | 2.43 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.01 Other | | 0.4952 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23040 ave 23040 max 23040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23040 Ave neighs/atom = 198.621 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 : 99516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99516 -198.18813 -198.18813 -4.1369908 4.5530866 -4.4444943 -12.519565 -198.18813 0 99600 -198.18814 -198.18814 0.6451238 0.43238049 1.0240521 0.47893878 -198.18814 0 99700 -198.18814 -198.18814 -0.18925959 -0.030133467 -0.16538449 -0.37226082 -198.18814 0 99800 -198.18814 -198.18814 0.00090022082 0.0047416668 -0.0055013751 0.0034603707 -198.18814 0 99900 -198.18814 -198.18814 -0.00013868104 -0.0027882291 -0.0012587805 0.0036309664 -198.18814 0 100000 -198.18814 -198.18814 -9.0234537e-06 4.1027282e-06 1.7984368e-05 -4.9157458e-05 -198.18814 0 100100 -198.18814 -198.18814 -2.7254612e-08 2.17724e-07 2.2314295e-07 -5.2263079e-07 -198.18814 0 100200 -198.18814 -198.18814 -8.2701359e-08 -4.0400509e-08 -1.4016194e-07 -6.7541631e-08 -198.18814 0 100300 -198.18814 -198.18814 4.4951271e-09 1.1904147e-08 -4.5275809e-09 6.1088152e-09 -198.18814 0 100367 -198.18814 -198.18814 1.1624654e-10 4.6248312e-10 2.0081671e-10 -3.1456021e-10 -198.18814 0 Loop time of 13.9962 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188133347 -198.188143308 -198.188143308 Force two-norm initial, final = 0.0453442 2.75025e-12 Force max component initial, final = 0.0401768 1.4841e-12 Final line search alpha, max atom move = 1 1.4841e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 91.07 Neigh | 0.052472 | 0.052472 | 0.052472 | 0.0 | 0.37 Comm | 0.32401 | 0.32401 | 0.32401 | 0.0 | 2.31 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.01 Other | | 0.8716 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 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 : 100367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100367 -198.19079 -198.19079 1.8123257 15.316344 -4.7853701 -5.093997 -198.19079 0 100400 -198.19079 -198.19079 -0.12386661 -0.14511996 0.0063088707 -0.23278875 -198.19079 0 100500 -198.19079 -198.19079 -0.19279011 -0.27958468 -0.053632488 -0.24515315 -198.19079 0 100600 -198.19079 -198.19079 -0.039326432 -0.048441356 -0.022988664 -0.046549276 -198.19079 0 100700 -198.19079 -198.19079 -0.032212163 -0.020676665 -0.056863994 -0.019095831 -198.19079 0 100800 -198.19079 -198.19079 -0.00024342055 -0.0016820672 0.0017732029 -0.00082139737 -198.19079 0 100900 -198.19079 -198.19079 3.0918977e-06 3.9354235e-06 2.6199062e-06 2.7203633e-06 -198.19079 0 101000 -198.19079 -198.19079 -7.7788905e-08 7.2697554e-08 -1.8373431e-07 -1.2232995e-07 -198.19079 0 101077 -198.19079 -198.19079 1.1211766e-08 9.631352e-09 1.7137685e-08 6.866261e-09 -198.19079 0 Loop time of 11.5669 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190786398 -198.19079032 -198.19079032 Force two-norm initial, final = 0.0541273 6.95745e-11 Force max component initial, final = 0.0491508 5.49977e-11 Final line search alpha, max atom move = 1 5.49977e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.626 | 10.626 | 10.626 | 0.0 | 91.86 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 0.19 Comm | 0.23098 | 0.23098 | 0.23098 | 0.0 | 2.00 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.01 Other | | 0.6867 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 101077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101077 -198.19358 -198.19358 -1.2698314 7.4994789 -5.1122725 -6.1967005 -198.19358 0 101100 -198.19358 -198.19358 -0.42432467 -0.53405512 -0.31039916 -0.42851971 -198.19358 0 101200 -198.19359 -198.19359 -0.0089985612 -0.061306592 -0.074117969 0.10842888 -198.19359 0 101300 -198.19359 -198.19359 -0.011930068 -0.0077359614 -0.014966949 -0.013087292 -198.19359 0 101400 -198.19359 -198.19359 -0.0034918967 -0.0021881861 -0.0029496739 -0.00533783 -198.19359 0 101500 -198.19359 -198.19359 0.0013657091 0.004127872 -0.0023632172 0.0023324725 -198.19359 0 101597 -198.19359 -198.19359 5.5161364e-08 -1.2936366e-06 -8.9161992e-07 2.3507407e-06 -198.19359 0 Loop time of 8.57206 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193581348 -198.193585402 -198.193585402 Force two-norm initial, final = 0.0355047 1.3898e-08 Force max component initial, final = 0.0240664 7.54378e-09 Final line search alpha, max atom move = 1 7.54378e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9813 | 7.9813 | 7.9813 | 0.0 | 93.11 Neigh | 0.026794 | 0.026794 | 0.026794 | 0.0 | 0.31 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 1.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.01 Other | | 0.418 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23080 ave 23080 max 23080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23080 Ave neighs/atom = 198.966 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 : 101597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101597 -198.1965 -198.1965 -1.3125199 7.9877657 -5.4378577 -6.4874678 -198.1965 0 101600 -198.1965 -198.1965 0.31197358 -0.0080912618 1.8691059 -0.92509387 -198.1965 0 101700 -198.1965 -198.1965 -0.063255187 -0.08948586 -0.05465708 -0.045622621 -198.1965 0 101800 -198.1965 -198.1965 -0.0017473328 -0.006010009 -0.0018895917 0.0026576023 -198.1965 0 101900 -198.1965 -198.1965 0.00033979111 0.0011768755 -0.00039501496 0.00023751279 -198.1965 0 101946 -198.1965 -198.1965 0.00026656614 0.000557191 0.00033474173 -9.2234298e-05 -198.1965 0 Loop time of 5.75611 on 1 procs for 349 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 = -198.19649599 -198.196500476 -198.196500476 Force two-norm initial, final = 0.0375974 2.61774e-06 Force max component initial, final = 0.0256331 1.78798e-06 Final line search alpha, max atom move = 1 1.78798e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1975 | 5.1975 | 5.1975 | 0.0 | 90.30 Neigh | 0.06195 | 0.06195 | 0.06195 | 0.0 | 1.08 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 1.94 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.01 Other | | 0.3839 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 198.897 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 : 101946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101946 -198.19958 -198.19958 -4.4168559 2.3936068 -8.0821275 -7.562047 -198.19958 0 102000 -198.19959 -198.19959 0.31531103 0.332407 0.21423306 0.39929303 -198.19959 0 102100 -198.19959 -198.19959 0.17737228 0.1464827 0.20015941 0.18547474 -198.19959 0 102200 -198.19959 -198.19959 -0.11584251 -0.1072177 -0.087158413 -0.15315143 -198.19959 0 102300 -198.19959 -198.19959 0.002077407 0.0094765934 -0.0034907736 0.00024640128 -198.19959 0 102400 -198.19959 -198.19959 -0.028269152 0.019883081 -0.023598746 -0.081091793 -198.19959 0 102500 -198.19959 -198.19959 -0.0063963392 -0.010950745 0.0010807098 -0.0093189824 -198.19959 0 102600 -198.19959 -198.19959 -0.0047397216 -0.0061852989 -0.0033573939 -0.0046764719 -198.19959 0 102681 -198.19959 -198.19959 -1.7386294e-05 0.00034051789 -0.00025927303 -0.00013340374 -198.19959 0 Loop time of 12.034 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19957956 -198.199586085 -198.199586085 Force two-norm initial, final = 0.0367436 1.97273e-06 Force max component initial, final = 0.0259357 1.09268e-06 Final line search alpha, max atom move = 1 1.09268e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 93.27 Neigh | 0.023652 | 0.023652 | 0.023652 | 0.0 | 0.20 Comm | 0.25636 | 0.25636 | 0.25636 | 0.0 | 2.13 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.021947 | 0.021947 | 0.021947 | 0.0 | 0.18 Other | | 0.5077 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 199.034 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 : 102681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102681 -198.20288 -198.20288 -1.5225203 8.6170063 -6.1238763 -7.0606908 -198.20288 0 102700 -198.20288 -198.20288 0.13622832 0.15624155 0.14900856 0.10343484 -198.20288 0 102800 -198.20288 -198.20288 0.0083154098 0.0001055463 0.011446532 0.013394151 -198.20288 0 102881 -198.20288 -198.20288 -0.00017740428 0.00049735367 -0.00032840874 -0.00070115776 -198.20288 0 Loop time of 3.33944 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202876666 -198.202882042 -198.202882042 Force two-norm initial, final = 0.0410669 6.09386e-06 Force max component initial, final = 0.0276514 2.25e-06 Final line search alpha, max atom move = 1 2.25e-06 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.09 | 3.09 | 3.09 | 0.0 | 92.53 Neigh | 0.069088 | 0.069088 | 0.069088 | 0.0 | 2.07 Comm | 0.031029 | 0.031029 | 0.031029 | 0.0 | 0.93 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.01 Other | | 0.1489 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23096 Ave neighs/atom = 199.103 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 : 102881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102881 -198.20629 -198.20629 -7.6117787 -2.2524774 -7.0182866 -13.564572 -198.20629 0 102900 -198.2063 -198.2063 0.36140766 0.52719148 0.28421383 0.27281767 -198.2063 0 103000 -198.20631 -198.20631 0.12517004 0.023345821 0.23014496 0.12201934 -198.20631 0 103100 -198.20631 -198.20631 0.058775411 0.032077571 0.045757374 0.098491287 -198.20631 0 103200 -198.20631 -198.20631 0.045840813 0.035997953 0.09110363 0.010420855 -198.20631 0 103300 -198.20631 -198.20631 0.016830151 0.025731225 0.0054418089 0.019317419 -198.20631 0 103400 -198.20631 -198.20631 0.0071536739 0.010321512 0.0030345059 0.008105004 -198.20631 0 103418 -198.20631 -198.20631 0.010698204 0.0040291041 0.023643956 0.004421551 -198.20631 0 Loop time of 8.98304 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206291584 -198.206305543 -198.206305543 Force two-norm initial, final = 0.0499742 8.39647e-05 Force max component initial, final = 0.0435274 7.58685e-05 Final line search alpha, max atom move = 1 7.58685e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2428 | 8.2428 | 8.2428 | 0.0 | 91.76 Neigh | 0.11404 | 0.11404 | 0.11404 | 0.0 | 1.27 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 1.17 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.01 Other | | 0.5194 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23095 ave 23095 max 23095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23095 Ave neighs/atom = 199.095 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 : 103418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103418 -198.20988 -198.20988 -1.6517091 9.4027956 -6.7456045 -7.6123185 -198.20988 0 103500 -198.20988 -198.20988 0.068731108 0.01723777 -0.077626651 0.2665822 -198.20988 0 103600 -198.20988 -198.20988 0.055290029 0.079592345 0.068838172 0.017439572 -198.20988 0 103700 -198.20988 -198.20988 0.00060997985 0.0042739902 -0.0011271619 -0.0013168888 -198.20988 0 103800 -198.20988 -198.20988 -7.1269189e-06 0.0002395556 -0.00024629244 -1.4643921e-05 -198.20988 0 103900 -198.20988 -198.20988 -9.4666203e-08 1.1366427e-07 8.0028379e-08 -4.7769126e-07 -198.20988 0 103993 -198.20988 -198.20988 -1.0340734e-09 -5.1223578e-11 -3.9410703e-09 8.9007381e-10 -198.20988 0 Loop time of 9.50822 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209876545 -198.209882811 -198.209882811 Force two-norm initial, final = 0.0447351 1.5191e-11 Force max component initial, final = 0.0301713 1.26461e-11 Final line search alpha, max atom move = 1 1.26461e-11 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7142 | 8.7142 | 8.7142 | 0.0 | 91.65 Neigh | 0.026798 | 0.026798 | 0.026798 | 0.0 | 0.28 Comm | 0.2492 | 0.2492 | 0.2492 | 0.0 | 2.62 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.01 Other | | 0.5167 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23095 ave 23095 max 23095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23095 Ave neighs/atom = 199.095 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 : 103993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103993 -198.21363 -198.21363 -7.8081565 -4.5896429 -9.4223878 -9.4124387 -198.21363 0 104000 -198.21364 -198.21364 -0.20753148 -0.14948026 -0.030287391 -0.4428268 -198.21364 0 104100 -198.21364 -198.21364 0.21648665 0.36490728 0.044585126 0.23996753 -198.21364 0 104200 -198.21364 -198.21364 0.017118304 0.022029002 -0.022315199 0.051641108 -198.21364 0 104300 -198.21364 -198.21364 0.015855964 0.012649874 0.018791353 0.016126666 -198.21364 0 104400 -198.21364 -198.21364 1.4466919e-05 -0.00071046745 -6.7147263e-05 0.00082101547 -198.21364 0 104500 -198.21364 -198.21364 1.8905184e-06 1.9744459e-05 2.5993882e-05 -4.0066785e-05 -198.21364 0 104508 -198.21364 -198.21364 1.635908e-05 0.00010106683 0.00014727322 -0.00019926281 -198.21364 0 Loop time of 8.479 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 = -198.213632609 -198.213641438 -198.213641438 Force two-norm initial, final = 0.0456494 8.60148e-07 Force max component initial, final = 0.0302338 6.39362e-07 Final line search alpha, max atom move = 1 6.39362e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7522 | 7.7522 | 7.7522 | 0.0 | 91.43 Neigh | 0.045704 | 0.045704 | 0.045704 | 0.0 | 0.54 Comm | 0.14388 | 0.14388 | 0.14388 | 0.0 | 1.70 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.536 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104508 -198.21749 -198.21749 1.2001699 11.554545 -6.8519326 -1.1021023 -198.21749 0 104600 -198.2175 -198.2175 0.11720958 0.45751138 -0.018916033 -0.086966609 -198.2175 0 104700 -198.2175 -198.2175 0.13214781 0.25216489 -0.012475251 0.15675378 -198.2175 0 104800 -198.2175 -198.2175 -0.076788007 -0.18005401 -0.022943452 -0.027366564 -198.2175 0 104836 -198.2175 -198.2175 0.0070242118 -4.3382307e-05 0.015803708 0.0053123097 -198.2175 0 Loop time of 5.42938 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 = -198.217494056 -198.217501155 -198.217501155 Force two-norm initial, final = 0.0435461 6.75225e-05 Force max component initial, final = 0.0370736 5.07094e-05 Final line search alpha, max atom move = 1 5.07094e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8999 | 4.8999 | 4.8999 | 0.0 | 90.25 Neigh | 0.03004 | 0.03004 | 0.03004 | 0.0 | 0.55 Comm | 0.090221 | 0.090221 | 0.090221 | 0.0 | 1.66 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Other | | 0.4084 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23094 ave 23094 max 23094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23094 Ave neighs/atom = 199.086 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 : 104836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104836 -198.22146 -198.22146 -1.8720976 10.430233 -7.7074256 -8.3390999 -198.22146 0 104900 -198.22147 -198.22147 0.14026867 0.14573415 0.14839388 0.12667798 -198.22147 0 105000 -198.22147 -198.22147 -0.00032364264 0.00099409546 -0.0038932773 0.001928254 -198.22147 0 105100 -198.22147 -198.22147 3.8133306e-05 0.0001912253 6.2646541e-06 -8.3090042e-05 -198.22147 0 105200 -198.22147 -198.22147 -1.5380151e-06 -1.8129499e-06 -1.8505928e-06 -9.5050247e-07 -198.22147 0 105300 -198.22147 -198.22147 3.1603421e-08 2.8923598e-08 5.2822931e-08 1.3063734e-08 -198.22147 0 105310 -198.22147 -198.22147 -1.3102639e-08 -2.0779649e-09 -7.6358221e-09 -2.959413e-08 -198.22147 0 Loop time of 7.83502 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221462812 -198.221470368 -198.221470368 Force two-norm initial, final = 0.049779 9.94771e-11 Force max component initial, final = 0.0334664 9.49568e-11 Final line search alpha, max atom move = 1 9.49568e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2559 | 7.2559 | 7.2559 | 0.0 | 92.61 Neigh | 0.044785 | 0.044785 | 0.044785 | 0.0 | 0.57 Comm | 0.167 | 0.167 | 0.167 | 0.0 | 2.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.27 Other | | 0.3458 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23094 ave 23094 max 23094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23094 Ave neighs/atom = 199.086 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 : 105310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105310 -198.22548 -198.22548 -1.8908646 10.809217 -8.0167168 -8.4650938 -198.22548 0 105400 -198.22549 -198.22549 -0.069704919 -0.046351757 -0.083840683 -0.078922318 -198.22549 0 105500 -198.22549 -198.22549 0.00029094374 0.00090773777 -0.00026867053 0.00023376397 -198.22549 0 105565 -198.22549 -198.22549 -0.00016524662 -0.0008141962 -1.0932715e-05 0.00032938905 -198.22549 0 Loop time of 4.25038 on 1 procs for 255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.22547906 -198.225486853 -198.225486853 Force two-norm initial, final = 0.0513186 2.8954e-06 Force max component initial, final = 0.034682 2.61225e-06 Final line search alpha, max atom move = 1 2.61225e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9604 | 3.9604 | 3.9604 | 0.0 | 93.18 Neigh | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.96 Comm | 0.066407 | 0.066407 | 0.066407 | 0.0 | 1.56 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Other | | 0.1823 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 105565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105565 -198.22953 -198.22953 -1.8975882 11.17044 -8.3043674 -8.5588372 -198.22953 0 105600 -198.22954 -198.22954 -0.35389714 -0.57095767 0.14872533 -0.63945909 -198.22954 0 105700 -198.22954 -198.22954 -0.035175388 -0.30556222 0.042285587 0.15775047 -198.22954 0 105800 -198.22954 -198.22954 0.0044774241 0.017183226 -0.021351872 0.017600918 -198.22954 0 105900 -198.22954 -198.22954 0.023968205 0.019168634 0.041243733 0.011492249 -198.22954 0 106000 -198.22954 -198.22954 2.6084323e-05 -4.6043093e-05 -5.9515467e-05 0.00018381153 -198.22954 0 106100 -198.22954 -198.22954 6.6642155e-07 3.8459323e-07 1.3510985e-06 2.6357295e-07 -198.22954 0 106200 -198.22954 -198.22954 -1.3156076e-08 -1.5599686e-08 -1.0038426e-08 -1.3830117e-08 -198.22954 0 106300 -198.22954 -198.22954 8.3953567e-09 1.4588878e-08 -2.4364319e-09 1.3033624e-08 -198.22954 0 106363 -198.22954 -198.22954 1.6138281e-10 3.7312823e-10 8.1756001e-11 2.9264186e-11 -198.22954 0 Loop time of 13.207 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.229530672 -198.229538736 -198.229538736 Force two-norm initial, final = 0.0527344 1.62224e-12 Force max component initial, final = 0.0358406 1.19712e-12 Final line search alpha, max atom move = 1 1.19712e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.386 | 12.386 | 12.386 | 0.0 | 93.78 Neigh | 0.085751 | 0.085751 | 0.085751 | 0.0 | 0.65 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 1.14 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.5832 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 106363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106363 -198.23361 -198.23361 -1.8986204 11.515801 -8.5859463 -8.6257161 -198.23361 0 106400 -198.23361 -198.23361 -0.048046511 -0.18964604 -0.0069369208 0.052443426 -198.23361 0 106500 -198.23361 -198.23361 -0.054282033 -0.0092720734 -0.031648123 -0.1219259 -198.23361 0 106600 -198.23361 -198.23361 -0.043462777 0.024842029 -0.033766502 -0.12146386 -198.23361 0 106700 -198.23361 -198.23361 -0.008921806 0.0012531848 -0.024126987 -0.0038916161 -198.23361 0 106800 -198.23361 -198.23361 6.0348234e-05 0.00066985738 -0.00057228486 8.3472178e-05 -198.23361 0 106900 -198.23361 -198.23361 1.6603222e-06 1.1049534e-06 2.1066746e-06 1.7693386e-06 -198.23361 0 107000 -198.23361 -198.23361 3.0418894e-10 3.3966162e-11 6.2892187e-10 2.4967878e-10 -198.23361 0 107100 -198.23361 -198.23361 2.4008737e-09 1.7276491e-09 3.3517313e-09 2.1232406e-09 -198.23361 0 107127 -198.23361 -198.23361 1.2188543e-09 1.9511439e-09 -5.1427517e-10 2.2196942e-09 -198.23361 0 Loop time of 12.6082 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.233605343 -198.233613637 -198.233613637 Force two-norm initial, final = 0.0540646 9.73413e-12 Force max component initial, final = 0.0369483 7.12195e-12 Final line search alpha, max atom move = 1 7.12195e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 92.20 Neigh | 0.083287 | 0.083287 | 0.083287 | 0.0 | 0.66 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 1.38 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.01 Other | | 0.725 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 107127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107127 -198.23769 -198.23769 -1.8942587 11.842088 -8.861134 -8.6637297 -198.23769 0 107200 -198.2377 -198.2377 -0.027534731 0.2849133 -0.16550197 -0.20201552 -198.2377 0 107300 -198.2377 -198.2377 0.051390091 0.11928149 0.0073377893 0.027550998 -198.2377 0 107400 -198.2377 -198.2377 0.0086843885 0.038975503 -0.061798943 0.048876606 -198.2377 0 107500 -198.2377 -198.2377 -0.0022524432 -0.0023927355 -0.0027709085 -0.0015936857 -198.2377 0 107600 -198.2377 -198.2377 0.0012311356 0.0014643833 0.00057811197 0.0016509116 -198.2377 0 107700 -198.2377 -198.2377 3.5997713e-06 3.0608852e-06 4.108936e-06 3.6294928e-06 -198.2377 0 107800 -198.2377 -198.2377 -1.1614109e-08 -1.440916e-08 -1.0960118e-08 -9.4730502e-09 -198.2377 0 107839 -198.2377 -198.2377 8.5109853e-09 1.3179747e-08 3.20413e-09 9.1490786e-09 -198.2377 0 Loop time of 11.7793 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 = -198.237690208 -198.237698687 -198.237698687 Force two-norm initial, final = 0.0552994 6.88417e-11 Force max component initial, final = 0.0379947 4.22839e-11 Final line search alpha, max atom move = 1 4.22839e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 92.66 Neigh | 0.050576 | 0.050576 | 0.050576 | 0.0 | 0.43 Comm | 0.21216 | 0.21216 | 0.21216 | 0.0 | 1.80 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.5999 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 107839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107839 -198.24177 -198.24177 -1.8841469 12.149351 -9.1295641 -8.6722279 -198.24177 0 107900 -198.24178 -198.24178 -0.05971466 -0.14140224 -0.18256875 0.14482701 -198.24178 0 108000 -198.24178 -198.24178 0.0475063 0.17606151 0.099158003 -0.13270061 -198.24178 0 108100 -198.24178 -198.24178 -0.0073729074 -0.054419433 -0.11068088 0.14298159 -198.24178 0 108200 -198.24178 -198.24178 -0.013332106 -0.037889161 -0.010808887 0.0087017319 -198.24178 0 108300 -198.24178 -198.24178 -0.0030748639 -0.00069741093 -0.0057674587 -0.002759722 -198.24178 0 108400 -198.24178 -198.24178 -2.1353656e-07 -1.5152669e-07 -2.5124774e-07 -2.3783525e-07 -198.24178 0 108479 -198.24178 -198.24178 1.6247686e-08 2.1525815e-08 1.2774966e-08 1.4442277e-08 -198.24178 0 Loop time of 10.5473 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.241771923 -198.241780538 -198.241780538 Force two-norm initial, final = 0.0564385 9.836e-11 Force max component initial, final = 0.0389801 6.90592e-11 Final line search alpha, max atom move = 1 6.90592e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8667 | 9.8667 | 9.8667 | 0.0 | 93.55 Neigh | 0.066975 | 0.066975 | 0.066975 | 0.0 | 0.63 Comm | 0.073321 | 0.073321 | 0.073321 | 0.0 | 0.70 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.01 Other | | 0.5388 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 108479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108479 -198.24584 -198.24584 -1.8681014 12.436834 -9.3908732 -8.6502652 -198.24584 0 108500 -198.24584 -198.24584 -0.46166159 -0.50318474 -0.13486161 -0.74693842 -198.24584 0 108600 -198.24584 -198.24584 -0.07102529 -0.393116 0.0021038163 0.17793631 -198.24584 0 108700 -198.24585 -198.24585 0.18205374 0.18231708 0.1345909 0.22925323 -198.24585 0 108800 -198.24585 -198.24585 0.018606756 -0.053710912 -0.0073958958 0.11692708 -198.24585 0 108900 -198.24585 -198.24585 -0.0023113768 -0.0015411311 -0.0034162342 -0.0019767651 -198.24585 0 108950 -198.24585 -198.24585 -0.003420188 -0.0053588825 -0.0067804725 0.001878791 -198.24585 0 Loop time of 7.75687 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245836682 -198.245845383 -198.245845383 Force two-norm initial, final = 0.0574793 2.83958e-05 Force max component initial, final = 0.039902 2.17549e-05 Final line search alpha, max atom move = 1 2.17549e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1968 | 7.1968 | 7.1968 | 0.0 | 92.78 Neigh | 0.067436 | 0.067436 | 0.067436 | 0.0 | 0.87 Comm | 0.16282 | 0.16282 | 0.16282 | 0.0 | 2.10 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.01 Other | | 0.3286 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23110 ave 23110 max 23110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23110 Ave neighs/atom = 199.224 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 : 108950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108950 -198.24987 -198.24987 -1.8493657 12.69842 -9.6514659 -8.595051 -198.24987 0 109000 -198.24988 -198.24988 0.085198202 -0.19759454 -0.025331297 0.47852044 -198.24988 0 109100 -198.24988 -198.24988 0.26452213 0.3493666 0.41411109 0.030088699 -198.24988 0 109200 -198.24988 -198.24988 0.026417485 -0.049175127 0.0065128052 0.12191478 -198.24988 0 109300 -198.24988 -198.24988 0.050967116 0.08347143 0.04675564 0.022674277 -198.24988 0 109400 -198.24988 -198.24988 -0.00068401425 0.0024423664 -0.0012269176 -0.0032674916 -198.24988 0 109500 -198.24988 -198.24988 -0.002228246 -0.0042365946 -0.00098025428 -0.0014678892 -198.24988 0 109600 -198.24988 -198.24988 -0.00031328382 0.00014371513 -0.00072389263 -0.00035967395 -198.24988 0 109700 -198.24988 -198.24988 -7.3742635e-06 -7.1849505e-06 -7.5965721e-06 -7.341268e-06 -198.24988 0 109800 -198.24988 -198.24988 3.7506552e-11 2.4953385e-10 -6.1887753e-10 4.8186334e-10 -198.24988 0 109838 -198.24988 -198.24988 1.9905028e-10 5.7321287e-10 -4.1057651e-10 4.3451447e-10 -198.24988 0 Loop time of 14.6095 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249870229 -198.249878965 -198.249878965 Force two-norm initial, final = 0.0584166 3.14264e-12 Force max component initial, final = 0.0407408 1.83894e-12 Final line search alpha, max atom move = 1 1.83894e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.594 | 13.594 | 13.594 | 0.0 | 93.05 Neigh | 0.050565 | 0.050565 | 0.050565 | 0.0 | 0.35 Comm | 0.17904 | 0.17904 | 0.17904 | 0.0 | 1.23 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.01 Other | | 0.7839 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23114 ave 23114 max 23114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23114 Ave neighs/atom = 199.259 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 : 109838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109838 -198.25386 -198.25386 -1.8175164 12.94947 -9.8906441 -8.5113755 -198.25386 0 109900 -198.25387 -198.25387 -0.26549308 0.10782845 -0.9682188 0.063911111 -198.25387 0 110000 -198.25387 -198.25387 0.18669764 0.25817358 0.24356143 0.0583579 -198.25387 0 110100 -198.25387 -198.25387 -0.064538326 -0.058755195 -0.097644131 -0.037215653 -198.25387 0 110200 -198.25387 -198.25387 -0.035925244 -0.056397241 -0.057093755 0.005715264 -198.25387 0 110300 -198.25387 -198.25387 8.7994424e-05 -0.00061797113 0.00048040558 0.00040154883 -198.25387 0 110400 -198.25387 -198.25387 -5.8425396e-09 -6.7721777e-08 5.9452846e-07 -5.4433431e-07 -198.25387 0 110457 -198.25387 -198.25387 -5.0133762e-09 4.1653004e-08 -2.6457844e-08 -3.0235289e-08 -198.25387 0 Loop time of 10.2096 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 = -198.253857894 -198.253866606 -198.253866606 Force two-norm initial, final = 0.0592585 1.26079e-09 Force max component initial, final = 0.0415458 2.5607e-10 Final line search alpha, max atom move = 1 2.5607e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2497 | 9.2497 | 9.2497 | 0.0 | 90.60 Neigh | 0.030111 | 0.030111 | 0.030111 | 0.0 | 0.29 Comm | 0.1901 | 0.1901 | 0.1901 | 0.0 | 1.86 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.01 Other | | 0.7382 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 110457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110457 -198.25778 -198.25778 -1.782655 13.173161 -10.128352 -8.3927739 -198.25778 0 110500 -198.25779 -198.25779 0.26240824 0.310937 0.23110114 0.24518658 -198.25779 0 110600 -198.25779 -198.25779 -0.30665454 -0.23679155 -0.39161202 -0.29156005 -198.25779 0 110700 -198.25779 -198.25779 0.0049794654 0.0085283414 -0.013483563 0.019893618 -198.25779 0 110800 -198.25779 -198.25779 -0.0011856537 0.0065767292 -0.0016358335 -0.0084978569 -198.25779 0 110900 -198.25779 -198.25779 1.1465051e-05 1.1047489e-05 1.1423568e-05 1.1924096e-05 -198.25779 0 110988 -198.25779 -198.25779 -5.2189873e-06 -7.6685081e-06 -2.8740285e-06 -5.1144252e-06 -198.25779 0 Loop time of 8.77112 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257784589 -198.257793224 -198.257793224 Force two-norm initial, final = 0.0599934 3.16902e-08 Force max component initial, final = 0.042263 2.46009e-08 Final line search alpha, max atom move = 1 2.46009e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0483 | 8.0483 | 8.0483 | 0.0 | 91.76 Neigh | 0.046373 | 0.046373 | 0.046373 | 0.0 | 0.53 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 1.52 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.01 Other | | 0.5422 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 110988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110988 -198.26163 -198.26163 -1.7412237 13.374142 -10.357436 -8.240378 -198.26163 0 111000 -198.26164 -198.26164 0.044417416 0.43235474 -0.13228492 -0.16681757 -198.26164 0 111100 -198.26164 -198.26164 0.27151022 0.13632456 0.40867094 0.26953516 -198.26164 0 111200 -198.26164 -198.26164 0.077779628 -0.041367818 0.18791761 0.086789088 -198.26164 0 111300 -198.26164 -198.26164 0.072387725 0.006396848 0.12240215 0.088364181 -198.26164 0 111400 -198.26164 -198.26164 6.3126853e-06 1.3792414e-05 -0.0015610479 0.0015661936 -198.26164 0 111500 -198.26164 -198.26164 -2.1845693e-05 5.0343113e-05 0.00037225547 -0.00048813566 -198.26164 0 111600 -198.26164 -198.26164 2.3096336e-07 -5.9531485e-07 -4.9993592e-07 1.7881408e-06 -198.26164 0 111700 -198.26164 -198.26164 -1.2762852e-08 -3.5000237e-07 3.4657351e-07 -3.4859692e-08 -198.26164 0 111772 -198.26164 -198.26164 -1.382864e-08 2.2475856e-09 -4.1156925e-08 -2.5765797e-09 -198.26164 0 Loop time of 12.8717 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261634861 -198.261643363 -198.261643363 Force two-norm initial, final = 0.0606238 1.32987e-10 Force max component initial, final = 0.0429073 1.32045e-10 Final line search alpha, max atom move = 1 1.32045e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.755 | 11.755 | 11.755 | 0.0 | 91.33 Neigh | 0.046394 | 0.046394 | 0.046394 | 0.0 | 0.36 Comm | 0.28798 | 0.28798 | 0.28798 | 0.0 | 2.24 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.01 Other | | 0.7804 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 111772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111772 -198.26539 -198.26539 -1.6930757 13.551752 -10.577503 -8.0534764 -198.26539 0 111800 -198.2654 -198.2654 0.13901525 -0.38391106 -0.49681026 1.2977671 -198.2654 0 111900 -198.2654 -198.2654 -0.17047539 -0.39899097 -0.332823 0.2203878 -198.2654 0 112000 -198.2654 -198.2654 -0.14829616 -0.081611262 -0.092671533 -0.27060569 -198.2654 0 112100 -198.2654 -198.2654 0.0051707573 0.07515259 0.025987745 -0.085628063 -198.2654 0 112200 -198.2654 -198.2654 0.00069675245 -0.0077290018 0.0021060093 0.0077132499 -198.2654 0 112300 -198.2654 -198.2654 7.996036e-05 -0.00015978745 0.00087615505 -0.00047648651 -198.2654 0 112400 -198.2654 -198.2654 1.9612485e-05 2.3559721e-05 2.3945511e-05 1.1332221e-05 -198.2654 0 112500 -198.2654 -198.2654 2.6244015e-09 -6.6652144e-08 6.1318584e-08 1.3206764e-08 -198.2654 0 112600 -198.2654 -198.2654 1.1638644e-09 -2.0488531e-09 -2.3123034e-09 7.8527497e-09 -198.2654 0 112620 -198.2654 -198.2654 -1.6366535e-08 -3.3776206e-08 -2.223749e-08 6.9140918e-09 -198.2654 0 Loop time of 14.0106 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 = -198.265392906 -198.265401221 -198.265401221 Force two-norm initial, final = 0.0611491 1.3223e-10 Force max component initial, final = 0.0434766 1.08353e-10 Final line search alpha, max atom move = 1 1.08353e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.855 | 12.855 | 12.855 | 0.0 | 91.75 Neigh | 0.050278 | 0.050278 | 0.050278 | 0.0 | 0.36 Comm | 0.18564 | 0.18564 | 0.18564 | 0.0 | 1.33 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.01 Other | | 0.9176 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 112620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112620 -198.26904 -198.26904 -1.6381097 13.705305 -10.788179 -7.8314555 -198.26904 0 112700 -198.26905 -198.26905 -0.098435418 -0.10470584 0.29992657 -0.49052698 -198.26905 0 112800 -198.26905 -198.26905 -0.15109302 -0.1980425 -0.3408906 0.085654051 -198.26905 0 112900 -198.26905 -198.26905 0.089235007 0.10339268 0.10022976 0.064082572 -198.26905 0 112985 -198.26905 -198.26905 0.0064832414 0.0058439721 0.007978787 0.0056269651 -198.26905 0 Loop time of 6.05406 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.269042608 -198.26905068 -198.26905068 Force two-norm initial, final = 0.0615691 5.7134e-05 Force max component initial, final = 0.0439688 2.55982e-05 Final line search alpha, max atom move = 1 2.55982e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5364 | 5.5364 | 5.5364 | 0.0 | 91.45 Neigh | 0.087309 | 0.087309 | 0.087309 | 0.0 | 1.44 Comm | 0.079862 | 0.079862 | 0.079862 | 0.0 | 1.32 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.04161 | 0.04161 | 0.04161 | 0.0 | 0.69 Other | | 0.3088 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 112985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112985 -198.27257 -198.27257 -1.5697706 13.840398 -10.981411 -7.5682983 -198.27257 0 113000 -198.27257 -198.27257 0.048006073 0.068337687 0.09504182 -0.019361288 -198.27257 0 113100 -198.27258 -198.27258 -0.0080956322 -0.081670207 -0.0037851002 0.061168411 -198.27258 0 113200 -198.27258 -198.27258 -0.003655847 -0.0085215009 -0.0061177977 0.0036717578 -198.27258 0 113300 -198.27258 -198.27258 -0.012218868 -0.018000264 -0.014814005 -0.0038423362 -198.27258 0 113400 -198.27258 -198.27258 -6.770518e-05 -0.0060105732 0.0058830994 -7.5641763e-05 -198.27258 0 113500 -198.27258 -198.27258 -1.8803421e-06 -1.463676e-06 -1.7071235e-06 -2.4702267e-06 -198.27258 0 113600 -198.27258 -198.27258 4.2362607e-10 -2.2786098e-09 -1.0143998e-09 4.5638878e-09 -198.27258 0 113700 -198.27258 -198.27258 -9.0124889e-10 5.6967687e-10 -1.6636606e-09 -1.6097629e-09 -198.27258 0 113784 -198.27258 -198.27258 1.4553577e-09 -1.3707588e-10 3.1747665e-09 1.3283823e-09 -198.27258 0 Loop time of 13.151 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272567667 -198.272575364 -198.272575364 Force two-norm initial, final = 0.0618772 1.13831e-11 Force max component initial, final = 0.0444018 1.01855e-11 Final line search alpha, max atom move = 1 1.01855e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 91.34 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 0.22 Comm | 0.23974 | 0.23974 | 0.23974 | 0.0 | 1.82 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.042291 | 0.042291 | 0.042291 | 0.0 | 0.32 Other | | 0.8279 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 113784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113784 -198.27595 -198.27595 -1.5073188 13.937767 -11.179823 -7.2799003 -198.27595 0 113800 -198.27596 -198.27596 -0.53568406 -0.72348741 -0.56539195 -0.31817283 -198.27596 0 113900 -198.27596 -198.27596 -0.20034963 -0.15598974 -0.12168196 -0.3233772 -198.27596 0 114000 -198.27596 -198.27596 -0.055552918 -0.082899076 -0.1607857 0.077026023 -198.27596 0 114100 -198.27596 -198.27596 0.064037354 0.057462107 0.020073866 0.11457609 -198.27596 0 114200 -198.27596 -198.27596 0.013017356 0.014768034 0.011832133 0.012451901 -198.27596 0 114288 -198.27596 -198.27596 -8.1313039e-05 -0.00011665699 0.00056801914 -0.00069530127 -198.27596 0 Loop time of 8.30472 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275951183 -198.275958635 -198.275958635 Force two-norm initial, final = 0.0620959 2.91492e-06 Force max component initial, final = 0.0447137 2.23062e-06 Final line search alpha, max atom move = 1 2.23062e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6394 | 7.6394 | 7.6394 | 0.0 | 91.99 Neigh | 0.067902 | 0.067902 | 0.067902 | 0.0 | 0.82 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 1.24 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.4934 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114288 -198.27918 -198.27918 -1.4314243 14.015398 -11.359472 -6.9501987 -198.27918 0 114300 -198.27918 -198.27918 0.13442137 0.81208482 0.04154509 -0.4503658 -198.27918 0 114400 -198.27918 -198.27918 0.057065953 0.078378798 -0.07170676 0.16452582 -198.27918 0 114500 -198.27918 -198.27918 0.0040391731 -0.00031722701 0.00032964875 0.012105098 -198.27918 0 114600 -198.27918 -198.27918 -0.0034542084 -0.00093647916 -0.021602752 0.012176606 -198.27918 0 114700 -198.27918 -198.27918 -9.4231882e-06 4.2104817e-05 -5.2502376e-05 -1.7872006e-05 -198.27918 0 114800 -198.27918 -198.27918 -2.2033174e-07 -1.9945061e-07 -2.4987495e-07 -2.1166965e-07 -198.27918 0 114871 -198.27918 -198.27918 -4.5261961e-08 9.2437264e-08 -1.7614451e-07 -5.2078635e-08 -198.27918 0 Loop time of 9.56175 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 = -198.279176607 -198.279183683 -198.279183683 Force two-norm initial, final = 0.0622052 6.65437e-10 Force max component initial, final = 0.0449624 5.65107e-10 Final line search alpha, max atom move = 1 5.65107e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7081 | 8.7081 | 8.7081 | 0.0 | 91.07 Neigh | 0.062 | 0.062 | 0.062 | 0.0 | 0.65 Comm | 0.065577 | 0.065577 | 0.065577 | 0.0 | 0.69 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.01 Other | | 0.7247 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114871 -198.28223 -198.28223 -1.3482446 14.066902 -11.529366 -6.5822699 -198.28223 0 114900 -198.28223 -198.28223 0.073767261 -0.35135639 -0.021598311 0.59425648 -198.28223 0 115000 -198.28223 -198.28223 0.073951401 0.033447107 0.10397833 0.084428768 -198.28223 0 115100 -198.28223 -198.28223 -0.0037232979 -0.0016042112 -0.0073233019 -0.0022423805 -198.28223 0 115170 -198.28223 -198.28223 0.0004927245 -0.0027259163 0.0053348257 -0.0011307358 -198.28223 0 Loop time of 4.94074 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.282226888 -198.282233552 -198.282233552 Force two-norm initial, final = 0.0622164 2.76138e-05 Force max component initial, final = 0.0451272 1.71151e-05 Final line search alpha, max atom move = 1 1.71151e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5581 | 4.5581 | 4.5581 | 0.0 | 92.25 Neigh | 0.047407 | 0.047407 | 0.047407 | 0.0 | 0.96 Comm | 0.068253 | 0.068253 | 0.068253 | 0.0 | 1.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.01 Other | | 0.2663 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23122 ave 23122 max 23122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23122 Ave neighs/atom = 199.328 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 : 115170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115170 -198.28508 -198.28508 -1.2575083 14.088756 -11.682129 -6.1791522 -198.28508 0 115200 -198.28509 -198.28509 0.21720208 0.24581181 0.15540715 0.25038728 -198.28509 0 115300 -198.28509 -198.28509 -0.07239222 0.071518593 0.018883172 -0.30757842 -198.28509 0 115400 -198.28509 -198.28509 -0.0074472137 -0.058142913 -0.0064031325 0.042204404 -198.28509 0 115500 -198.28509 -198.28509 0.052444391 0.073051517 0.069368115 0.01491354 -198.28509 0 115600 -198.28509 -198.28509 0.014509835 0.013622845 0.021240483 0.0086661775 -198.28509 0 115700 -198.28509 -198.28509 2.1331377e-05 -7.7722311e-05 0.00015593917 -1.422273e-05 -198.28509 0 115748 -198.28509 -198.28509 9.0404657e-06 1.0302439e-05 7.6979713e-06 9.1209867e-06 -198.28509 0 Loop time of 9.48015 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28508498 -198.285091197 -198.285091197 Force two-norm initial, final = 0.0621161 5.20895e-08 Force max component initial, final = 0.045197 3.3048e-08 Final line search alpha, max atom move = 1 3.3048e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7262 | 8.7262 | 8.7262 | 0.0 | 92.05 Neigh | 0.0031853 | 0.0031853 | 0.0031853 | 0.0 | 0.03 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 1.59 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.23 Other | | 0.5781 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 115748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115748 -198.28773 -198.28773 -1.1605901 14.088775 -11.833928 -5.7366177 -198.28773 0 115800 -198.28774 -198.28774 0.053046455 0.20886725 -0.0040598363 -0.045668046 -198.28774 0 115900 -198.28774 -198.28774 -0.066473295 -0.096817596 -0.032583923 -0.070018366 -198.28774 0 116000 -198.28774 -198.28774 -0.0095311667 -0.0070230819 -0.014470921 -0.0070994971 -198.28774 0 116100 -198.28774 -198.28774 0.00062835939 -0.0045327749 -0.0028086636 0.0092265166 -198.28774 0 116200 -198.28774 -198.28774 -5.1508175e-05 -0.00048631379 0.00015121679 0.00018057248 -198.28774 0 116283 -198.28774 -198.28774 -1.7584566e-05 -2.5249135e-05 -1.970171e-05 -7.8028522e-06 -198.28774 0 Loop time of 8.75391 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287733771 -198.287739537 -198.287739537 Force two-norm initial, final = 0.0619553 1.06517e-07 Force max component initial, final = 0.0451967 8.09933e-08 Final line search alpha, max atom move = 1 8.09933e-08 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0788 | 8.0788 | 8.0788 | 0.0 | 92.29 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 0.04 Comm | 0.22617 | 0.22617 | 0.22617 | 0.0 | 2.58 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.4445 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 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 : 116283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116283 -198.29019 -198.29019 1.9387382 19.996341 -11.968531 -2.2115951 -198.29019 0 116300 -198.29019 -198.29019 1.0299979 1.4430345 1.9135693 -0.26661008 -198.29019 0 116400 -198.29019 -198.29019 0.021049754 0.00377928 0.0033710346 0.055998947 -198.29019 0 116500 -198.29019 -198.29019 0.098091283 0.047216962 0.10418201 0.14287488 -198.29019 0 116600 -198.29019 -198.29019 0.0016337593 0.0031788298 0.0086105146 -0.0068880665 -198.29019 0 116700 -198.29019 -198.29019 5.7492066e-06 1.075747e-05 7.5459359e-07 5.7355564e-06 -198.29019 0 116800 -198.29019 -198.29019 4.6445822e-08 1.3895351e-06 -1.3304455e-06 8.0247868e-08 -198.29019 0 116839 -198.29019 -198.29019 1.5502412e-08 4.3377016e-09 2.6052646e-08 1.6116888e-08 -198.29019 0 Loop time of 9.1045 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.290186323 -198.290192587 -198.290192587 Force two-norm initial, final = 0.0751795 1.02839e-10 Force max component initial, final = 0.0641476 8.35823e-11 Final line search alpha, max atom move = 1 8.35823e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4317 | 8.4317 | 8.4317 | 0.0 | 92.61 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 0.28 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 1.15 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.541 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23118 Ave neighs/atom = 199.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116839 -198.29241 -198.29241 -0.98404029 13.922926 -12.082128 -4.7929197 -198.29241 0 116900 -198.29242 -198.29242 -0.014163121 0.027104443 0.15083053 -0.22042433 -198.29242 0 117000 -198.29242 -198.29242 -0.0194563 -0.028388654 -0.023651058 -0.0063291873 -198.29242 0 117100 -198.29242 -198.29242 -0.027456744 -0.021547572 -0.053724048 -0.0070986139 -198.29242 0 117200 -198.29242 -198.29242 0.0083199161 0.03087289 0.02608825 -0.032001392 -198.29242 0 117231 -198.29242 -198.29242 -0.0033326986 -0.0050662069 -0.0012642747 -0.0036676142 -198.29242 0 Loop time of 6.43228 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292414103 -198.292418933 -198.292418933 Force two-norm initial, final = 0.0611951 2.04832e-05 Force max component initial, final = 0.0446648 1.62513e-05 Final line search alpha, max atom move = 1 1.62513e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9018 | 5.9018 | 5.9018 | 0.0 | 91.75 Neigh | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.03 Comm | 0.096723 | 0.096723 | 0.096723 | 0.0 | 1.50 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Other | | 0.4312 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23110 ave 23110 max 23110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23110 Ave neighs/atom = 199.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117231 -198.29438 -198.29438 -0.86834792 13.832387 -12.193323 -4.2441081 -198.29438 0 117300 -198.29438 -198.29438 0.14482643 0.047805656 0.18341777 0.20325586 -198.29438 0 117400 -198.29438 -198.29438 0.041135526 0.05130531 0.01781254 0.054288728 -198.29438 0 117434 -198.29438 -198.29438 -0.00027859222 -0.0029062804 -0.00010222387 0.0021727276 -198.29438 0 Loop time of 3.33462 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.294380323 -198.29438469 -198.29438469 Force two-norm initial, final = 0.0607736 1.49367e-05 Force max component initial, final = 0.0443741 9.32267e-06 Final line search alpha, max atom move = 1 9.32267e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0757 | 3.0757 | 3.0757 | 0.0 | 92.24 Neigh | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.66 Comm | 0.010098 | 0.010098 | 0.010098 | 0.0 | 0.30 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Other | | 0.2263 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23110 ave 23110 max 23110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23110 Ave neighs/atom = 199.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117434 -198.29607 -198.29607 -0.73935394 13.720804 -12.289325 -3.6495408 -198.29607 0 117500 -198.29607 -198.29607 -0.024908291 0.081525438 0.023758418 -0.18000873 -198.29607 0 117600 -198.29607 -198.29607 0.036446777 0.051468082 0.035028749 0.022843498 -198.29607 0 117700 -198.29607 -198.29607 0.001104937 0.0010924504 0.0004265762 0.0017957845 -198.29607 0 117795 -198.29607 -198.29607 3.9614468e-06 4.2136687e-06 3.7238262e-06 3.9468455e-06 -198.29607 0 Loop time of 5.91166 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296069349 -198.296073277 -198.296073277 Force two-norm initial, final = 0.0602956 3.75296e-08 Force max component initial, final = 0.0440159 1.35164e-08 Final line search alpha, max atom move = 1 1.35164e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4657 | 5.4657 | 5.4657 | 0.0 | 92.46 Neigh | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.03 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 1.89 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Other | | 0.3319 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117795 -198.29746 -198.29746 -0.60634318 13.581625 -12.373377 -3.0272781 -198.29746 0 117800 -198.29747 -198.29747 -2.0715017 -2.607066 -2.2143684 -1.3930707 -198.29747 0 117900 -198.29747 -198.29747 0.062163123 0.022542572 0.0029244874 0.16102231 -198.29747 0 118000 -198.29747 -198.29747 -0.0020790154 -0.0069868261 -0.0022670717 0.0030168515 -198.29747 0 118100 -198.29747 -198.29747 -1.0813499e-05 -1.5968805e-05 -0.00020618666 0.00018971496 -198.29747 0 118200 -198.29747 -198.29747 -3.2786123e-06 -3.3433814e-06 -3.2144748e-06 -3.2779806e-06 -198.29747 0 118300 -198.29747 -198.29747 6.1409761e-09 -5.2401996e-09 2.710723e-08 -3.4441025e-09 -198.29747 0 118376 -198.29747 -198.29747 4.5581167e-09 5.1832643e-09 3.9972477e-09 4.4938381e-09 -198.29747 0 Loop time of 9.51901 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297464885 -198.29746841 -198.29746841 Force two-norm initial, final = 0.0597754 2.55718e-11 Force max component initial, final = 0.0435693 1.66266e-11 Final line search alpha, max atom move = 1 1.66266e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.797 | 8.797 | 8.797 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23649 | 0.23649 | 0.23649 | 0.0 | 2.48 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.01 Other | | 0.4841 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23102 Ave neighs/atom = 199.155 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 : 118376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118376 -198.29855 -198.29855 -0.46698493 13.411195 -12.444324 -2.3678259 -198.29855 0 118400 -198.29855 -198.29855 -0.0073317672 -0.034053748 0.0057498252 0.0063086218 -198.29855 0 118500 -198.29855 -198.29855 0.0012098086 -0.024397335 0.017399747 0.010627014 -198.29855 0 118600 -198.29855 -198.29855 0.0060440503 0.00072433845 0.0012484001 0.016159412 -198.29855 0 118700 -198.29855 -198.29855 0.0025435919 0.0042293159 0.0002695002 0.0031319597 -198.29855 0 118800 -198.29855 -198.29855 -3.1589694e-07 -1.8095124e-05 -2.0540165e-05 3.7687599e-05 -198.29855 0 118878 -198.29855 -198.29855 1.6196399e-06 1.345458e-06 9.7294123e-07 2.5405203e-06 -198.29855 0 Loop time of 8.20192 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.298551001 -198.298554172 -198.298554172 Force two-norm initial, final = 0.0592083 1.05863e-08 Force max component initial, final = 0.0430224 8.14989e-09 Final line search alpha, max atom move = 1 8.14989e-09 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5171 | 7.5171 | 7.5171 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22431 | 0.22431 | 0.22431 | 0.0 | 2.73 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.021349 | 0.021349 | 0.021349 | 0.0 | 0.26 Other | | 0.439 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23094 ave 23094 max 23094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23094 Ave neighs/atom = 199.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118878 -198.29931 -198.29931 -0.32117115 13.212528 -12.501873 -1.6741689 -198.29931 0 118900 -198.29932 -198.29932 -0.0096547673 0.10093509 -0.12913603 -0.00076336732 -198.29932 0 119000 -198.29932 -198.29932 -0.0033545189 0.020495875 -0.0088507913 -0.02170864 -198.29932 0 119100 -198.29932 -198.29932 -0.0021014509 0.011670411 -0.010400335 -0.0075744286 -198.29932 0 119140 -198.29932 -198.29932 -0.0016617992 -0.0017702003 -0.0021726008 -0.0010425966 -198.29932 0 Loop time of 4.29044 on 1 procs for 262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29931221 -198.299315091 -198.299315091 Force two-norm initial, final = 0.058616 9.64195e-06 Force max component initial, final = 0.0423849 6.96995e-06 Final line search alpha, max atom move = 1 6.96995e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0211 | 4.0211 | 4.0211 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07399 | 0.07399 | 0.07399 | 0.0 | 1.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.01 Other | | 0.1947 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23098 ave 23098 max 23098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23098 Ave neighs/atom = 199.121 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 : 119140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119140 -198.29977 -198.29977 2.8163531 18.911498 -12.54806 2.0856209 -198.29977 0 119200 -198.29978 -198.29978 0.15147117 0.090638729 0.094461041 0.26931375 -198.29978 0 119300 -198.29978 -198.29978 -0.034256506 -0.031348858 0.015069945 -0.086490603 -198.29978 0 119400 -198.29978 -198.29978 0.0025982588 0.0025219032 -0.0049372496 0.010210123 -198.29978 0 119500 -198.29978 -198.29978 9.4636372e-05 0.00012432684 1.7349507e-05 0.00014223277 -198.29978 0 119600 -198.29978 -198.29978 0.00013049902 0.00011952649 0.00011744589 0.00015452468 -198.29978 0 119700 -198.29978 -198.29978 -6.1279882e-07 -2.0873547e-06 4.7376106e-07 -2.2480279e-07 -198.29978 0 119800 -198.29978 -198.29978 -2.9307156e-09 -1.4740063e-08 1.6856063e-08 -1.0908146e-08 -198.29978 0 119900 -198.29978 -198.29978 2.8472424e-09 2.5289616e-09 4.2090034e-09 1.803762e-09 -198.29978 0 120000 -198.29978 -198.29978 1.3273104e-08 1.0222521e-08 1.744147e-08 1.2155322e-08 -198.29978 0 120100 -198.29978 -198.29978 3.2562416e-09 3.1709271e-09 3.8680928e-09 2.7297048e-09 -198.29978 0 120200 -198.29978 -198.29978 2.2808548e-09 2.1985505e-09 2.1762206e-09 2.4677932e-09 -198.29978 0 120249 -198.29978 -198.29978 4.7695564e-09 -4.0151772e-09 8.5309105e-09 9.7929359e-09 -198.29978 0 Loop time of 18.1647 on 1 procs for 1109 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.299773009 -198.299777285 -198.299777285 Force two-norm initial, final = 0.073126 4.41515e-11 Force max component initial, final = 0.0606668 3.14155e-11 Final line search alpha, max atom move = 1 3.14155e-11 Iterations, force evaluations = 1109 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.831 | 16.831 | 16.831 | 0.0 | 92.66 Neigh | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Comm | 0.4257 | 0.4257 | 0.4257 | 0.0 | 2.34 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0022614 | 0.0022614 | 0.0022614 | 0.0 | 0.01 Other | | 0.9039 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23090 ave 23090 max 23090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23090 Ave neighs/atom = 199.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120249 -198.29989 -198.29989 -0.05083663 12.654554 -12.567414 -0.23964984 -198.29989 0 120300 -198.29989 -198.29989 0.0065926503 -0.02258354 0.04611742 -0.0037559291 -198.29989 0 120400 -198.29989 -198.29989 0.0011629642 -0.003128925 0.0025145797 0.0041032379 -198.29989 0 120500 -198.29989 -198.29989 2.9816284e-06 -2.7474672e-06 -1.9549034e-05 3.1241386e-05 -198.29989 0 120600 -198.29989 -198.29989 3.43413e-07 -1.0792273e-06 4.8689328e-07 1.622573e-06 -198.29989 0 120616 -198.29989 -198.29989 1.8133e-08 1.6308347e-08 2.3956101e-08 1.4134553e-08 -198.29989 0 Loop time of 6.00041 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.299889984 -198.299892531 -198.299892531 Force two-norm initial, final = 0.0572265 4.82263e-09 Force max component initial, final = 0.0405956 9.93352e-10 Final line search alpha, max atom move = 0.5 4.96676e-10 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5626 | 5.5626 | 5.5626 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 1.86 Output | 0.02047 | 0.02047 | 0.02047 | 0.0 | 0.34 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.01 Other | | 0.3047 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23090 ave 23090 max 23090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23090 Ave neighs/atom = 199.052 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:34:03 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 Created orthogonal box = (0 0 0) to (6.87923 3.97172 188.088) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.17231 7.94345 9.7287 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.64669 -197.64669 274.88392 -347.45003 -347.45003 1519.5518 -197.64669 0 100 -197.88399 -197.88399 -0.47958129 -5.3685778 5.4526467 -1.5228127 -197.88399 0 200 -197.88636 -197.88636 -0.57917738 15.077441 6.1725256 -22.987498 -197.88636 0 300 -197.88807 -197.88807 2.5077049 5.013995 -1.0475048 3.5566244 -197.88807 0 400 -197.88833 -197.88833 -0.74713942 -1.6593885 -0.44857974 -0.13344999 -197.88833 0 500 -198.01414 -198.01414 -88.826072 -215.7605 -154.41889 103.70117 -198.01414 0 600 -198.12463 -198.12463 178.19362 490.30307 -37.739119 82.016914 -198.12463 0 700 -198.22493 -198.22493 -128.33434 -185.51364 -68.005745 -131.48362 -198.22493 0 800 -198.26307 -198.26307 -49.236744 17.033946 40.125237 -204.86942 -198.26307 0 900 -198.27992 -198.27992 -30.221797 -24.929588 -37.522774 -28.213027 -198.27992 0 1000 -198.28692 -198.28692 31.381692 40.258442 63.360458 -9.4738245 -198.28692 0 1100 -198.2905 -198.2905 -17.552664 21.995918 -38.231658 -36.422251 -198.2905 0 1200 -198.29662 -198.29662 -28.220836 -16.260978 32.74803 -101.14956 -198.29662 0 1300 -198.3018 -198.3018 28.998381 40.958285 3.3873219 42.649535 -198.3018 0 1400 -198.30326 -198.30326 -6.5828318 6.0970281 -28.231573 2.386049 -198.30326 0 1500 -198.30387 -198.30387 -1.0623722 -3.0094599 0.13569777 -0.31335447 -198.30387 0 1600 -198.30419 -198.30419 22.209776 20.238981 23.192226 23.19812 -198.30419 0 1700 -198.30492 -198.30492 -7.3957597 -10.73264 -10.139676 -1.3149629 -198.30492 0 1800 -198.30512 -198.30512 -0.81274393 -2.0609733 -0.38149077 0.0042322829 -198.30512 0 1900 -198.30516 -198.30516 -2.189474 1.2049635 -2.3743858 -5.3989998 -198.30516 0 2000 -198.30524 -198.30524 5.8162162 5.9923197 2.7409457 8.7153831 -198.30524 0 2100 -198.30527 -198.30527 -0.97539458 -0.43905914 -0.91359286 -1.5735317 -198.30527 0 2200 -198.30532 -198.30532 -0.086709244 -1.0848407 0.083574704 0.74113822 -198.30532 0 2300 -198.30532 -198.30532 -1.7732634 -2.3138713 -3.046827 0.040908008 -198.30532 0 2400 -198.30533 -198.30533 -1.3983881 -2.0635197 -1.6893354 -0.44230918 -198.30533 0 2500 -198.30534 -198.30534 -0.021372935 1.773086 -0.14852723 -1.6886775 -198.30534 0 2600 -198.30535 -198.30535 0.12988128 0.61881903 1.1132893 -1.3424645 -198.30535 0 2700 -198.30536 -198.30536 0.059133332 1.2086108 0.21972911 -1.2509399 -198.30536 0 2800 -198.30537 -198.30537 -1.5003839 -2.9296772 -1.9861543 0.4146798 -198.30537 0 2900 -198.30538 -198.30538 0.7237634 1.4750679 0.57255216 0.12367019 -198.30538 0 3000 -198.30538 -198.30538 -0.7708454 -0.83495549 -0.42473613 -1.0528446 -198.30538 0 3100 -198.30539 -198.30539 0.035286557 0.88345474 1.1794653 -1.9570603 -198.30539 0 3200 -198.3054 -198.3054 0.75360727 0.27656263 0.44164697 1.5426122 -198.3054 0 3300 -198.3054 -198.3054 0.3010548 -0.075734505 -0.0018746901 0.98077359 -198.3054 0 3400 -198.3054 -198.3054 0.23444847 -0.021512185 0.048650517 0.67620707 -198.3054 0 3500 -198.3054 -198.3054 0.69151135 0.91112529 0.756409 0.40699975 -198.3054 0 3600 -198.3054 -198.3054 -0.67187249 -0.38388235 -1.1950352 -0.43669991 -198.3054 0 3700 -198.3054 -198.3054 0.12700266 0.09740735 0.082625596 0.20097505 -198.3054 0 3800 -198.3054 -198.3054 0.10218402 -0.11196273 0.16145851 0.25705629 -198.3054 0 3900 -198.30541 -198.30541 -0.07266609 -0.082009355 -0.0020915507 -0.13389737 -198.30541 0 4000 -198.30541 -198.30541 -0.0030856633 -0.0025860018 -0.0038590458 -0.0028119422 -198.30541 0 4100 -198.30541 -198.30541 -0.034344949 -0.060387334 0.017426258 -0.060073771 -198.30541 0 4200 -198.30541 -198.30541 0.068258429 0.19179833 0.048482709 -0.035505749 -198.30541 0 4300 -198.30541 -198.30541 -0.066996089 -0.2028645 -0.097102336 0.098978569 -198.30541 0 4400 -198.30541 -198.30541 0.043246589 0.067444985 0.017685431 0.04460935 -198.30541 0 4500 -198.30541 -198.30541 0.053426807 -0.13534876 0.22324369 0.072385486 -198.30541 0 4600 -198.30541 -198.30541 0.00052888805 0.01443069 0.0089312572 -0.021775283 -198.30541 0 4700 -198.30541 -198.30541 0.016604729 0.039121359 0.0082621895 0.0024306397 -198.30541 0 4800 -198.30541 -198.30541 0.001794935 -0.016401908 0.0045794382 0.017207275 -198.30541 0 4900 -198.30541 -198.30541 0.00091112315 0.011061398 -0.002194742 -0.0061332867 -198.30541 0 5000 -198.30541 -198.30541 0.010662734 0.0094001396 0.013060293 0.0095277684 -198.30541 0 5002 -198.30541 -198.30541 5.4117749e-05 -0.00039269427 -0.00032108374 0.00087613126 -198.30541 0 Loop time of 95.08 on 1 procs for 5002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.646690418 -198.305406887 -198.305406887 Force two-norm initial, final = 5.33074 4.68239e-06 Force max component initial, final = 4.874 2.80907e-06 Final line search alpha, max atom move = 1 2.80907e-06 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.502 | 75.502 | 75.502 | 0.0 | 79.41 Neigh | 12.593 | 12.593 | 12.593 | 0.0 | 13.24 Comm | 2.4782 | 2.4782 | 2.4782 | 0.0 | 2.61 Output | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.485 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 2621 Dangerous builds = 1842 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -197.6432 -197.6432 326.51636 472.91506 -1029.3983 1536.0323 -197.6432 0 5100 -198.16226 -198.16226 230.07923 244.95679 36.659909 408.62099 -198.16226 0 5200 -198.24435 -198.24435 -73.548617 -33.62667 -116.09437 -70.924812 -198.24435 0 5300 -198.28185 -198.28185 -18.144517 4.3693333 64.53187 -123.33475 -198.28185 0 5400 -198.29275 -198.29275 7.2166669 -11.81672 11.636768 21.829953 -198.29275 0 5500 -198.29549 -198.29549 -11.903987 -7.3521978 2.641944 -31.001708 -198.29549 0 5600 -198.29594 -198.29594 -7.839643 -15.02399 -13.690533 5.1955939 -198.29594 0 5700 -198.29616 -198.29616 -9.1739616 -14.394313 -14.527244 1.3996718 -198.29616 0 5800 -198.29697 -198.29697 8.1563658 5.8931901 5.4811636 13.094744 -198.29697 0 5900 -198.29717 -198.29717 1.8341624 3.6683327 4.6384042 -2.8042497 -198.29717 0 6000 -198.29733 -198.29733 2.1964352 -1.3507714 8.3520922 -0.41201523 -198.29733 0 6100 -198.29742 -198.29742 0.50121528 -1.7123908 5.302922 -2.0868854 -198.29742 0 6200 -198.29745 -198.29745 -0.30395446 0.20109742 -0.044654399 -1.0683064 -198.29745 0 6300 -198.29749 -198.29749 3.1542769 5.0758373 2.6389899 1.7480035 -198.29749 0 6400 -198.29751 -198.29751 -1.5811658 -2.7526007 -3.7744384 1.7835418 -198.29751 0 6500 -198.29752 -198.29752 0.11224992 0.61374983 0.69125189 -0.96825196 -198.29752 0 6600 -198.29752 -198.29752 0.452812 0.91594806 0.61298609 -0.17049815 -198.29752 0 6700 -198.29753 -198.29753 0.1288604 0.39755574 0.059210032 -0.070184566 -198.29753 0 6800 -198.29753 -198.29753 0.0060332526 0.095224403 0.16786729 -0.24499194 -198.29753 0 6900 -198.29753 -198.29753 -0.069084525 -0.55487461 -0.027157381 0.37477842 -198.29753 0 7000 -198.29753 -198.29753 0.022268231 0.49419128 -0.034666251 -0.39272034 -198.29753 0 7100 -198.29754 -198.29754 -0.004687381 0.01447618 -0.041083 0.012544677 -198.29754 0 7200 -198.29754 -198.29754 0.00021860423 -0.011472713 -0.00124022 0.013368746 -198.29754 0 7300 -198.29754 -198.29754 0.0069779918 0.0044201537 -0.0044999075 0.021013729 -198.29754 0 7400 -198.29754 -198.29754 -0.00069692367 0.0012968863 -0.0039797946 0.00059213734 -198.29754 0 7500 -198.29754 -198.29754 -0.00044076152 -0.00052026532 -0.0006053179 -0.00019670134 -198.29754 0 7600 -198.29754 -198.29754 1.6516386e-05 -0.00043948101 -0.00016278971 0.00065181987 -198.29754 0 7700 -198.29754 -198.29754 1.3084265e-06 4.3812375e-07 1.0010758e-06 2.4860801e-06 -198.29754 0 7800 -198.29754 -198.29754 4.8131899e-06 -8.993449e-06 4.5889408e-05 -2.2456389e-05 -198.29754 0 7900 -198.29754 -198.29754 -2.3655611e-08 -2.0809779e-06 -2.3888596e-06 4.3988707e-06 -198.29754 0 8000 -198.29754 -198.29754 -6.2730185e-07 -2.8315963e-07 -9.21501e-07 -6.7724492e-07 -198.29754 0 8100 -198.29754 -198.29754 -5.9716358e-09 9.407374e-09 -6.100338e-09 -2.1221943e-08 -198.29754 0 8200 -198.29754 -198.29754 -2.4089702e-09 1.2852906e-07 -1.587584e-07 2.3002426e-08 -198.29754 0 8216 -198.29754 -198.29754 -6.1419289e-09 -8.1733369e-09 -4.735004e-09 -5.5174459e-09 -198.29754 0 Loop time of 59.8521 on 1 procs for 3214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643201497 -198.297535355 -198.297535355 Force two-norm initial, final = 6.28335 6.75399e-11 Force max component initial, final = 4.92437 2.61235e-11 Final line search alpha, max atom move = 1 2.61235e-11 Iterations, force evaluations = 3214 6424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.057 | 48.057 | 48.057 | 0.0 | 80.29 Neigh | 6.8055 | 6.8055 | 6.8055 | 0.0 | 11.37 Comm | 1.5945 | 1.5945 | 1.5945 | 0.0 | 2.66 Output | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.394 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 1469 Dangerous builds = 1097 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8216 -198.16113 -198.16113 54.363503 -520.74316 393.35134 290.48233 -198.16113 0 8300 -198.17137 -198.17137 6.0454544 9.2673207 12.543099 -3.6740565 -198.17137 0 8400 -198.17154 -198.17154 1.5892811 -1.0922859 1.2073784 4.6527509 -198.17154 0 8500 -198.17156 -198.17156 -1.0073133 0.33286284 -0.10700647 -3.2477962 -198.17156 0 8600 -198.17158 -198.17158 2.1270854 2.7043438 1.9280875 1.7488249 -198.17158 0 8700 -198.17159 -198.17159 0.57558436 0.38914696 0.19846678 1.1391393 -198.17159 0 8800 -198.17159 -198.17159 0.0015304688 0.0039684875 -0.00059129546 0.0012142143 -198.17159 0 8900 -198.17159 -198.17159 -0.08528407 -0.11389066 0.01886764 -0.16082919 -198.17159 0 9000 -198.17159 -198.17159 -0.045038036 -0.035283574 0.097735526 -0.19756606 -198.17159 0 9100 -198.17159 -198.17159 -0.076094203 -0.092573474 -0.076185698 -0.059523437 -198.17159 0 9200 -198.17159 -198.17159 -0.01677266 -0.017950218 -0.015529328 -0.016838435 -198.17159 0 9300 -198.17159 -198.17159 -0.00020172379 -5.9291152e-05 -0.0049889772 0.004443097 -198.17159 0 9328 -198.17159 -198.17159 -3.0270592e-06 -3.5351354e-05 5.7226988e-07 2.5697906e-05 -198.17159 0 Loop time of 20.3271 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161133891 -198.171588455 -198.171588455 Force two-norm initial, final = 2.30031 3.48312e-07 Force max component initial, final = 1.67043 1.13679e-07 Final line search alpha, max atom move = 1 1.13679e-07 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 83.60 Neigh | 1.8641 | 1.8641 | 1.8641 | 0.0 | 9.17 Comm | 0.4132 | 0.4132 | 0.4132 | 0.0 | 2.03 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0022528 | 0.0022528 | 0.0022528 | 0.0 | 0.01 Other | | 1.053 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 405 Dangerous builds = 281 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9328 -198.17152 -198.17152 0.028734598 -0.33084358 0.073519698 0.34352768 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9328 -198.17152 -198.17152 0.028734598 -0.33084358 0.073519698 0.34352768 -198.17152 0 9400 -198.17152 -198.17152 0.0005042797 0.00072659894 0.0012036634 -0.00041742328 -198.17152 0 9500 -198.17152 -198.17152 -4.0335362e-06 -2.1560512e-07 -1.0116105e-05 -1.7688989e-06 -198.17152 0 9600 -198.17152 -198.17152 4.0069208e-06 1.218218e-05 -9.0706715e-06 8.9092535e-06 -198.17152 0 9700 -198.17152 -198.17152 1.0039236e-07 9.7997827e-08 9.5132601e-08 1.0804665e-07 -198.17152 0 9800 -198.17152 -198.17152 -8.0352032e-09 -7.7013238e-09 -1.5846844e-08 -5.5744177e-10 -198.17152 0 9829 -198.17152 -198.17152 2.0587055e-09 1.4106328e-09 -2.8797209e-10 5.0534559e-09 -198.17152 0 Loop time of 8.21866 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171522391 -198.171522413 -198.171522413 Force two-norm initial, final = 0.00157702 2.95521e-11 Force max component initial, final = 0.00110238 1.62166e-11 Final line search alpha, max atom move = 1 1.62166e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5641 | 7.5641 | 7.5641 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 1.99 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01 Other | | 0.4894 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9829 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9829 -198.17154 -198.17154 -12.091569 -19.321232 -4.6415803 -12.311896 -198.17154 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9829 -198.17154 -198.17154 -12.091569 -19.321232 -4.6415803 -12.311896 -198.17154 0 9900 -198.17155 -198.17155 0.082906459 -0.013459644 1.0354325 -0.77325347 -198.17155 0 10000 -198.17155 -198.17155 -0.011813405 -0.053849137 0.20127363 -0.1828647 -198.17155 0 10100 -198.17155 -198.17155 -0.034272797 -0.054257495 0.0029039161 -0.051464813 -198.17155 0 10200 -198.17155 -198.17155 0.014564303 -0.0022612378 0.024059128 0.021895019 -198.17155 0 10300 -198.17155 -198.17155 -0.0030712385 -0.016814432 0.012389909 -0.0047891928 -198.17155 0 10400 -198.17155 -198.17155 -0.018061754 -0.0080250865 -0.033259449 -0.012900727 -198.17155 0 10500 -198.17155 -198.17155 0.00047309767 0.00033462299 0.0008468852 0.00023778483 -198.17155 0 10600 -198.17155 -198.17155 1.2198888e-06 3.0348493e-06 -1.8089114e-08 6.4290634e-07 -198.17155 0 10605 -198.17155 -198.17155 1.4722271e-07 -1.8217814e-07 -4.1730066e-06 4.7968529e-06 -198.17155 0 Loop time of 12.7175 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171535303 -198.171549732 -198.171549732 Force two-norm initial, final = 0.0751306 5.53039e-08 Force max component initial, final = 0.062002 1.53924e-08 Final line search alpha, max atom move = 0.5 7.6962e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.719 | 11.719 | 11.719 | 0.0 | 92.15 Neigh | 0.047281 | 0.047281 | 0.047281 | 0.0 | 0.37 Comm | 0.23485 | 0.23485 | 0.23485 | 0.0 | 1.85 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.17 Other | | 0.6938 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10605 -198.17151 -198.17151 0.031962139 0.12135244 0.034802158 -0.060268184 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10605 -198.17151 -198.17151 0.031962139 0.12135244 0.034802158 -0.060268184 -198.17151 0 10700 -198.17151 -198.17151 0.00051315737 0.00037279932 0.00042532497 0.00074134781 -198.17151 0 10800 -198.17151 -198.17151 1.226048e-07 -2.1946877e-06 -1.1415456e-06 3.7040477e-06 -198.17151 0 10900 -198.17151 -198.17151 -3.6318488e-11 -1.0219282e-09 -3.2224333e-09 4.135406e-09 -198.17151 0 10914 -198.17151 -198.17151 3.5774417e-10 -1.8637795e-09 -9.3092265e-10 3.8679347e-09 -198.17151 0 Loop time of 5.10619 on 1 procs for 309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511928 -198.171511931 -198.171511931 Force two-norm initial, final = 0.000467379 1.78273e-11 Force max component initial, final = 0.000389393 1.24113e-11 Final line search alpha, max atom move = 1 1.24113e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7246 | 4.7246 | 4.7246 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 2.22 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.01 Other | | 0.2675 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -198.17151 -198.17151 12.084699 19.248978 4.6180536 12.387067 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -198.17151 -198.17151 12.084699 19.248978 4.6180536 12.387067 -198.17151 0 11000 -198.17152 -198.17152 -0.11486946 -0.52631465 -0.58982155 0.77152784 -198.17152 0 11100 -198.17152 -198.17152 -0.18677561 0.040619703 0.077627767 -0.67857429 -198.17152 0 11200 -198.17152 -198.17152 0.12879594 0.61445501 -0.094997448 -0.13306975 -198.17152 0 11300 -198.17152 -198.17152 -0.0079744348 -0.010283262 -0.0047170246 -0.0089230176 -198.17152 0 11389 -198.17152 -198.17152 -4.1969686e-06 -1.042438e-05 -1.5310732e-06 -6.3545255e-07 -198.17152 0 Loop time of 7.90449 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507744 -198.171522416 -198.171522416 Force two-norm initial, final = 0.0750501 3.81839e-07 Force max component initial, final = 0.0617656 9.27158e-08 Final line search alpha, max atom move = 1 9.27158e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.259 | 7.259 | 7.259 | 0.0 | 91.83 Neigh | 0.028733 | 0.028733 | 0.028733 | 0.0 | 0.36 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 1.55 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.01 Other | | 0.4932 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -198.17151 -198.17151 0.0045246606 -0.060539683 0.004666958 0.069446707 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -198.17151 -198.17151 0.0045246606 -0.060539683 0.004666958 0.069446707 -198.17151 0 11400 -198.17151 -198.17151 -0.00037431921 -0.0025766675 0.0001601068 0.001293603 -198.17151 0 11500 -198.17151 -198.17151 -0.00087568013 -0.0011387205 -0.00036124847 -0.0011270714 -198.17151 0 11600 -198.17151 -198.17151 -1.163677e-08 3.8368141e-06 -5.5631769e-06 1.6914525e-06 -198.17151 0 11700 -198.17151 -198.17151 -7.9908374e-09 1.0992869e-09 3.1272675e-08 -5.6344474e-08 -198.17151 0 11800 -198.17151 -198.17151 -6.5745496e-08 -6.554884e-08 -5.5172336e-08 -7.6515313e-08 -198.17151 0 11835 -198.17151 -198.17151 9.6245973e-09 4.3768418e-10 1.8668577e-08 9.7675309e-09 -198.17151 0 Loop time of 7.37781 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512805 -198.171512806 -198.171512806 Force two-norm initial, final = 0.000304415 6.90058e-11 Force max component initial, final = 0.000222855 5.99076e-11 Final line search alpha, max atom move = 1 5.99076e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7435 | 6.7435 | 6.7435 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099678 | 0.099678 | 0.099678 | 0.0 | 1.35 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.01 Other | | 0.5335 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11835 -198.17151 -198.17151 0.0034667195 -0.051661698 -0.00081440613 0.062876262 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11835 -198.17151 -198.17151 0.0034667195 -0.051661698 -0.00081440613 0.062876262 -198.17151 0 11900 -198.17151 -198.17151 2.3576706e-05 -0.0011600712 0.00030294923 0.0009278521 -198.17151 0 12000 -198.17151 -198.17151 -8.9609968e-07 1.5760685e-05 -1.1745745e-05 -6.703239e-06 -198.17151 0 12100 -198.17151 -198.17151 9.7628502e-09 3.2484581e-08 3.9876936e-08 -4.3072966e-08 -198.17151 0 12200 -198.17151 -198.17151 1.1446952e-09 1.1502129e-09 1.2130532e-09 1.0708196e-09 -198.17151 0 12207 -198.17151 -198.17151 -2.3027796e-10 1.2385874e-10 -5.5707306e-10 -2.5761955e-10 -198.17151 0 Loop time of 6.03614 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505957 -198.171505958 -198.171505958 Force two-norm initial, final = 0.00027036 6.00852e-12 Force max component initial, final = 0.00020177 1.78765e-12 Final line search alpha, max atom move = 1 1.78765e-12 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5974 | 5.5974 | 5.5974 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14042 | 0.14042 | 0.14042 | 0.0 | 2.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Other | | 0.2974 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12207 -198.17151 -198.17151 -12.082688 -19.152555 -4.6249464 -12.470563 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12207 -198.17151 -198.17151 -12.082688 -19.152555 -4.6249464 -12.470563 -198.17151 0 12300 -198.17153 -198.17153 -0.54180576 -0.18468629 -0.3395578 -1.1011732 -198.17153 0 12400 -198.17153 -198.17153 -0.30132091 0.031613773 0.02012299 -0.9556995 -198.17153 0 12500 -198.17153 -198.17153 -0.14873524 0.044694179 -0.01725912 -0.47364078 -198.17153 0 12600 -198.17153 -198.17153 -0.022280671 -0.31472364 0.079763171 0.16811846 -198.17153 0 12700 -198.17153 -198.17153 0.01264824 0.11842994 -0.034287634 -0.046197587 -198.17153 0 12800 -198.17153 -198.17153 -0.0088467941 -0.023754046 -0.0027580919 -2.8244132e-05 -198.17153 0 12900 -198.17153 -198.17153 0.00020854822 8.6717673e-05 0.00028037387 0.00025855313 -198.17153 0 13000 -198.17153 -198.17153 -9.9912924e-08 -1.0985077e-08 -5.4635917e-07 2.5760548e-07 -198.17153 0 13007 -198.17153 -198.17153 1.4608538e-09 1.5863446e-08 -2.0049186e-08 8.5683016e-09 -198.17153 0 Loop time of 13.1388 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514518 -198.171529427 -198.171529427 Force two-norm initial, final = 0.0749508 8.87134e-10 Force max component initial, final = 0.0614607 2.14579e-10 Final line search alpha, max atom move = 0.5 1.0729e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 90.64 Neigh | 0.14466 | 0.14466 | 0.14466 | 0.0 | 1.10 Comm | 0.30239 | 0.30239 | 0.30239 | 0.0 | 2.30 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 0.7813 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13007 -198.17152 -198.17152 0.0078542311 0.031450158 0.008010737 -0.015898202 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13007 -198.17152 -198.17152 0.0078542311 0.031450158 0.008010737 -0.015898202 -198.17152 0 13100 -198.17152 -198.17152 -5.5483446e-06 6.4564379e-05 -9.5758137e-05 1.4548725e-05 -198.17152 0 13141 -198.17152 -198.17152 5.8940378e-08 1.1647901e-08 1.6026977e-07 4.9034619e-09 -198.17152 0 Loop time of 2.19337 on 1 procs for 134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171520327 -198.171520327 -198.171520327 Force two-norm initial, final = 0.000120448 3.09019e-09 Force max component initial, final = 0.000100916 5.68417e-10 Final line search alpha, max atom move = 1 5.68417e-10 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043443 | 0.043443 | 0.043443 | 0.0 | 1.98 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Other | | 0.1183 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13141 -198.17151 -198.17151 0.0075824601 0.033669233 0.0066325142 -0.017554367 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13141 -198.17151 -198.17151 0.0075824601 0.033669233 0.0066325142 -0.017554367 -198.17151 0 13200 -198.17151 -198.17151 -9.7713007e-06 0.00024993532 -0.00034330514 6.4055911e-05 -198.17151 0 13300 -198.17151 -198.17151 -5.4517587e-06 4.7236053e-05 -5.5735351e-05 -7.8559778e-06 -198.17151 0 13400 -198.17151 -198.17151 -2.2626464e-05 2.1690877e-05 -3.8546976e-05 -5.1023292e-05 -198.17151 0 13500 -198.17151 -198.17151 -2.6925702e-08 -2.0190551e-07 2.6884344e-08 9.4244059e-08 -198.17151 0 13600 -198.17151 -198.17151 9.3820667e-09 1.0066983e-08 3.2929905e-09 1.4786227e-08 -198.17151 0 13627 -198.17151 -198.17151 1.7657315e-09 -2.9935771e-09 -5.0172549e-09 1.3308026e-08 -198.17151 0 Loop time of 7.93901 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 = -198.171511928 -198.171511928 -198.171511928 Force two-norm initial, final = 0.000127916 4.89976e-11 Force max component initial, final = 0.000108037 4.27025e-11 Final line search alpha, max atom move = 1 4.27025e-11 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3838 | 7.3838 | 7.3838 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.56 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.01 Other | | 0.5094 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13627 -198.1715 -198.1715 0.0073105971 0.03588827 0.0052539598 -0.019210439 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13627 -198.1715 -198.1715 0.0073105971 0.03588827 0.0052539598 -0.019210439 -198.1715 0 13700 -198.1715 -198.1715 5.5417817e-06 -0.00010185112 -6.4612304e-05 0.00018308877 -198.1715 0 13800 -198.1715 -198.1715 3.8843035e-08 7.3335443e-08 6.6554438e-08 -2.3360777e-08 -198.1715 0 13900 -198.1715 -198.1715 2.9078073e-09 9.2385839e-09 4.5152254e-10 -9.6668454e-10 -198.1715 0 13927 -198.1715 -198.1715 5.7394468e-10 1.8564529e-10 8.9423623e-10 6.4195253e-10 -198.1715 0 Loop time of 4.87646 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504229 -198.171504229 -198.171504229 Force two-norm initial, final = 0.000135709 4.27423e-12 Force max component initial, final = 0.000115157 2.8694e-12 Final line search alpha, max atom move = 1 2.8694e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4441 | 4.4441 | 4.4441 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055684 | 0.055684 | 0.055684 | 0.0 | 1.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.376 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13927 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13927 -198.1715 -198.1715 12.082053 19.152252 4.6177532 12.476154 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13927 -198.1715 -198.1715 12.082053 19.152252 4.6177532 12.476154 -198.1715 0 14000 -198.17151 -198.17151 -0.25916346 -1.0197775 -0.6338624 0.87614955 -198.17151 0 14100 -198.17151 -198.17151 -0.28273283 -0.27513428 -0.22650432 -0.34655989 -198.17151 0 14200 -198.17151 -198.17151 -0.22525783 0.37127596 -0.35812895 -0.68892049 -198.17151 0 14300 -198.17151 -198.17151 -0.036196052 -0.053231013 -0.042508791 -0.012848354 -198.17151 0 14400 -198.17151 -198.17151 -0.053661442 -0.08057798 -0.017332056 -0.06307429 -198.17151 0 14500 -198.17151 -198.17151 -0.033180043 -0.037599776 -0.021996396 -0.039943959 -198.17151 0 14600 -198.17151 -198.17151 -0.035697393 -0.061857737 -0.033974231 -0.011260211 -198.17151 0 14700 -198.17151 -198.17151 -0.0034799317 0.0021258501 -0.011759849 -0.00080579584 -198.17151 0 14800 -198.17151 -198.17151 -0.00031458301 -0.0010229209 0.00067371764 -0.00059454576 -198.17151 0 14900 -198.17151 -198.17151 -1.9000985e-06 5.0525042e-06 6.9062779e-07 -1.1443427e-05 -198.17151 0 15000 -198.17151 -198.17151 -4.2687767e-07 -6.6713851e-07 -3.4498052e-07 -2.6851398e-07 -198.17151 0 15100 -198.17151 -198.17151 9.8430032e-11 9.3608584e-09 -2.1120374e-09 -6.9535309e-09 -198.17151 0 15150 -198.17151 -198.17151 -4.2550722e-10 1.2949831e-10 5.8281276e-10 -1.9888327e-09 -198.17151 0 Loop time of 19.9863 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497881 -198.171512807 -198.171512807 Force two-norm initial, final = 0.0749504 1.4624e-11 Force max component initial, final = 0.0614553 6.38202e-12 Final line search alpha, max atom move = 1 6.38202e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.402 | 18.402 | 18.402 | 0.0 | 92.07 Neigh | 0.06933 | 0.06933 | 0.06933 | 0.0 | 0.35 Comm | 0.3189 | 0.3189 | 0.3189 | 0.0 | 1.60 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.01 Other | | 1.193 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 15 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15150 -198.17151 -198.17151 0.00096619891 -0.013746583 0.00031025717 0.016334923 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15150 -198.17151 -198.17151 0.00096619891 -0.013746583 0.00031025717 0.016334923 -198.17151 0 15200 -198.17151 -198.17151 8.4890509e-06 4.174992e-05 -1.9121817e-05 2.8390494e-06 -198.17151 0 15277 -198.17151 -198.17151 -3.2783181e-07 -1.1246619e-06 -1.4918574e-06 1.633024e-06 -198.17151 0 Loop time of 2.04684 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510836 -198.171510836 -198.171510836 Force two-norm initial, final = 7.07338e-05 8.2367e-09 Force max component initial, final = 5.24189e-05 5.24039e-09 Final line search alpha, max atom move = 1 5.24039e-09 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9437 | 1.9437 | 1.9437 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046951 | 0.046951 | 0.046951 | 0.0 | 2.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Other | | 0.05583 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15277 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15277 -198.17151 -198.17151 0.00089948495 -0.013193485 -3.3916039e-05 0.015925856 -198.17151 0 Loop time of 3.09944e-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 | | 3.099e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15277 -198.17151 -198.17151 0.00089948495 -0.013193485 -3.3916039e-05 0.015925856 -198.17151 0 15300 -198.17151 -198.17151 -3.5605175e-05 0.00030478986 -0.00036333975 -4.8265642e-05 -198.17151 0 15400 -198.17151 -198.17151 -5.2568869e-08 -2.3418161e-07 -2.0431331e-07 2.8078832e-07 -198.17151 0 15465 -198.17151 -198.17151 6.9877779e-10 -4.4505858e-09 -8.9200117e-09 1.5466931e-08 -198.17151 0 Loop time of 3.03419 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509038 -198.171509038 -198.171509038 Force two-norm initial, final = 6.8637e-05 2.63266e-10 Force max component initial, final = 5.11062e-05 6.21915e-11 Final line search alpha, max atom move = 0.5 3.10958e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7516 | 2.7516 | 2.7516 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 4.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Other | | 0.1507 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15465 -198.17151 -198.17151 0.00083342401 -0.012638138 -0.00037511472 0.015513524 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15465 -198.17151 -198.17151 0.00083342401 -0.012638138 -0.00037511472 0.015513524 -198.17151 0 15500 -198.17151 -198.17151 0.00045283599 0.0005204025 0.00031852647 0.000519579 -198.17151 0 15550 -198.17151 -198.17151 2.8461892e-05 2.8272404e-05 2.9985275e-05 2.7127998e-05 -198.17151 0 Loop time of 1.40789 on 1 procs for 85 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507412 -198.171507412 -198.171507412 Force two-norm initial, final = 6.65545e-05 3.2836e-07 Force max component initial, final = 4.9783e-05 9.89919e-08 Final line search alpha, max atom move = 0.5 4.94959e-08 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 1.75 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Other | | 0.0294 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15550 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15550 -198.17151 -198.17151 0.00079549287 -0.012055632 -0.00068780058 0.015129911 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15550 -198.17151 -198.17151 0.00079549287 -0.012055632 -0.00068780058 0.015129911 -198.17151 0 15600 -198.17151 -198.17151 1.3756742e-05 0.0033010302 -0.00099087891 -0.0022688811 -198.17151 0 15636 -198.17151 -198.17151 2.0077195e-05 2.0871306e-05 1.4795504e-05 2.4564775e-05 -198.17151 0 Loop time of 1.41074 on 1 procs for 86 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505959 -198.171505959 -198.171505959 Force two-norm initial, final = 6.44985e-05 2.59198e-07 Force max component initial, final = 4.8552e-05 7.88285e-08 Final line search alpha, max atom move = 0.5 3.94143e-08 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2627 | 1.2627 | 1.2627 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0247 | 0.0247 | 0.0247 | 0.0 | 1.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Other | | 0.1231 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15636 -198.1715 -198.1715 0.00072071345 -0.011508799 -0.0010456738 0.014716614 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15636 -198.1715 -198.1715 0.00072071345 -0.011508799 -0.0010456738 0.014716614 -198.1715 0 15700 -198.1715 -198.1715 -3.8667974e-05 -3.7817141e-05 -1.7672652e-05 -6.051413e-05 -198.1715 0 15800 -198.1715 -198.1715 5.5596544e-06 8.9052735e-06 1.0556386e-05 -2.7826965e-06 -198.1715 0 15900 -198.1715 -198.1715 7.1482872e-07 1.3728049e-06 -5.5153211e-07 1.3232134e-06 -198.1715 0 15971 -198.1715 -198.1715 -4.1950918e-07 -2.1261779e-07 -1.1438307e-06 9.7920964e-08 -198.1715 0 Loop time of 5.48353 on 1 procs for 335 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504678 -198.171504678 -198.171504678 Force two-norm initial, final = 6.24964e-05 4.83437e-09 Force max component initial, final = 4.72257e-05 3.67056e-09 Final line search alpha, max atom move = 1 3.67056e-09 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1457 | 5.1457 | 5.1457 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094172 | 0.094172 | 0.094172 | 0.0 | 1.72 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.01 Other | | 0.2428 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15971 -198.17151 -198.17151 -12.075475 -19.109714 -4.6157542 -12.500956 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15971 -198.17151 -198.17151 -12.075475 -19.109714 -4.6157542 -12.500956 -198.17151 0 16000 -198.17152 -198.17152 -0.69504881 -0.34711393 -1.5415111 -0.19652145 -198.17152 0 16100 -198.17152 -198.17152 -0.052431315 0.689682 -0.95991991 0.11294397 -198.17152 0 16200 -198.17152 -198.17152 0.029830564 0.019999847 -0.014053835 0.083545678 -198.17152 0 16300 -198.17152 -198.17152 -0.0048167808 -0.006139754 -0.0055368836 -0.0027737047 -198.17152 0 16400 -198.17152 -198.17152 -0.0010819934 3.1537609e-05 -0.00038735268 -0.0028901651 -198.17152 0 16490 -198.17152 -198.17152 -1.5388468e-05 3.1406952e-06 3.8397226e-06 -5.3145821e-05 -198.17152 0 Loop time of 8.68042 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150531 -198.171520326 -198.171520326 Force two-norm initial, final = 0.074886 1.73285e-07 Force max component initial, final = 0.0613232 1.70537e-07 Final line search alpha, max atom move = 1 1.70537e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.98 | 7.98 | 7.98 | 0.0 | 91.93 Neigh | 0.12316 | 0.12316 | 0.12316 | 0.0 | 1.42 Comm | 0.16612 | 0.16612 | 0.16612 | 0.0 | 1.91 Output | 0.020524 | 0.020524 | 0.020524 | 0.0 | 0.24 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.01 Other | | 0.3895 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16490 -198.17152 -198.17152 0.0019056673 0.0082126137 0.0017910198 -0.0042866316 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16490 -198.17152 -198.17152 0.0019056673 0.0082126137 0.0017910198 -0.0042866316 -198.17152 0 16500 -198.17152 -198.17152 0.00015268816 0.00014750564 0.00014740343 0.00016315542 -198.17152 0 16573 -198.17152 -198.17152 1.1188894e-05 4.2980811e-05 8.9883358e-05 -9.9297487e-05 -198.17152 0 Loop time of 1.38235 on 1 procs for 83 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151816 -198.17151816 -198.17151816 Force two-norm initial, final = 3.13544e-05 4.61686e-07 Force max component initial, final = 2.63524e-05 3.18623e-07 Final line search alpha, max atom move = 1 3.18623e-07 Iterations, force evaluations = 83 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 1.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Other | | 0.06968 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16573 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16573 -198.17152 -198.17152 0.0019152556 0.0083911459 0.0017909138 -0.0044362928 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16573 -198.17152 -198.17152 0.0019152556 0.0083911459 0.0017909138 -0.0044362928 -198.17152 0 16600 -198.17152 -198.17152 -2.8412102e-06 -1.0172067e-05 1.0392522e-05 -8.7440846e-06 -198.17152 0 16700 -198.17152 -198.17152 -4.0177938e-06 -1.101364e-05 -2.6405063e-07 -7.7569114e-07 -198.17152 0 16800 -198.17152 -198.17152 1.2159418e-08 4.6852629e-07 2.1940115e-07 -6.5144918e-07 -198.17152 0 16900 -198.17152 -198.17152 6.7655841e-09 1.0341416e-08 -2.2036691e-08 3.1992027e-08 -198.17152 0 17000 -198.17152 -198.17152 1.1143492e-10 1.2044507e-09 -4.0918239e-10 -4.6096358e-10 -198.17152 0 17080 -198.17152 -198.17152 -1.442838e-10 -8.548684e-10 2.0472462e-09 -1.6252292e-09 -198.17152 0 Loop time of 8.29505 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516039 -198.171516039 -198.171516039 Force two-norm initial, final = 3.20595e-05 8.86809e-12 Force max component initial, final = 2.69253e-05 6.56915e-12 Final line search alpha, max atom move = 1 6.56915e-12 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6862 | 7.6862 | 7.6862 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078078 | 0.078078 | 0.078078 | 0.0 | 0.94 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.5295 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17080 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17080 -198.17151 -198.17151 0.0018870779 0.0084868567 0.0016148821 -0.0044405051 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17080 -198.17151 -198.17151 0.0018870779 0.0084868567 0.0016148821 -0.0044405051 -198.17151 0 17100 -198.17151 -198.17151 -7.3056225e-05 -0.00052665293 -0.00040250782 0.00070999208 -198.17151 0 17133 -198.17151 -198.17151 0.00011842692 0.00014685321 0.00014610422 6.2323342e-05 -198.17151 0 Loop time of 0.869613 on 1 procs for 53 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513961 -198.171513961 -198.171513961 Force two-norm initial, final = 3.2219e-05 8.05243e-07 Force max component initial, final = 2.72324e-05 4.71219e-07 Final line search alpha, max atom move = 1 4.71219e-07 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81782 | 0.81782 | 0.81782 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 2.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Other | | 0.02858 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17133 -198.17151 -198.17151 0.0019885169 0.0087724006 0.001674836 -0.0044816859 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17133 -198.17151 -198.17151 0.0019885169 0.0087724006 0.001674836 -0.0044816859 -198.17151 0 17200 -198.17151 -198.17151 -4.1940737e-05 -3.4936552e-05 -4.8675042e-05 -4.2210616e-05 -198.17151 0 17300 -198.17151 -198.17151 -5.1823554e-07 -6.7777426e-07 3.9051589e-07 -1.2674483e-06 -198.17151 0 17400 -198.17151 -198.17151 3.2492582e-08 1.3706044e-08 3.9762469e-08 4.4009233e-08 -198.17151 0 17500 -198.17151 -198.17151 -3.3743606e-10 6.7071096e-11 3.0723359e-11 -1.1101026e-09 -198.17151 0 17507 -198.17151 -198.17151 -7.1836223e-11 2.785415e-09 -3.5225383e-09 5.2161462e-10 -198.17151 0 Loop time of 6.12395 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511927 -198.171511927 -198.171511927 Force two-norm initial, final = 3.30888e-05 1.45843e-11 Force max component initial, final = 2.81487e-05 1.1303e-11 Final line search alpha, max atom move = 1 1.1303e-11 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7172 | 5.7172 | 5.7172 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 1.90 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.2894 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17507 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17507 -198.17151 -198.17151 0.0018531017 0.0087642432 0.0014425774 -0.0046475155 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17507 -198.17151 -198.17151 0.0018531017 0.0087642432 0.0014425774 -0.0046475155 -198.17151 0 17555 -198.17151 -198.17151 1.0693016e-06 -6.9838176e-06 7.2541069e-06 2.9376154e-06 -198.17151 0 Loop time of 0.778637 on 1 procs for 48 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509936 -198.171509936 -198.171509936 Force two-norm initial, final = 3.31888e-05 3.30737e-07 Force max component initial, final = 2.81225e-05 9.34599e-08 Final line search alpha, max atom move = 0.5 4.67299e-08 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7078 | 0.7078 | 0.7078 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024321 | 0.0024321 | 0.0024321 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Other | | 0.06832 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17555 -198.17151 -198.17151 0.0018371838 0.0088959446 0.0013636876 -0.0047480808 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17555 -198.17151 -198.17151 0.0018371838 0.0088959446 0.0013636876 -0.0047480808 -198.17151 0 17600 -198.17151 -198.17151 0.00084320831 0.00088004239 0.00042116804 0.0012284145 -198.17151 0 17700 -198.17151 -198.17151 2.0723749e-07 3.5531763e-07 3.8038146e-07 -1.1398662e-07 -198.17151 0 17800 -198.17151 -198.17151 1.967107e-07 5.3241741e-08 2.1923354e-07 3.1765681e-07 -198.17151 0 17900 -198.17151 -198.17151 2.8750649e-08 -5.8032538e-08 -1.4918095e-08 1.5920258e-07 -198.17151 0 17998 -198.17151 -198.17151 1.7135202e-08 2.8784915e-08 4.2302113e-09 1.8390481e-08 -198.17151 0 Loop time of 7.20431 on 1 procs for 443 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150799 -198.17150799 -198.17150799 Force two-norm initial, final = 3.36626e-05 1.16052e-10 Force max component initial, final = 2.85451e-05 9.23643e-11 Final line search alpha, max atom move = 1 9.23643e-11 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7431 | 6.7431 | 6.7431 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1525 | 0.1525 | 0.1525 | 0.0 | 2.12 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.3077 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17998 -198.17151 -198.17151 0.0018191442 0.00904165 0.0012702869 -0.0048545044 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17998 -198.17151 -198.17151 0.0018191442 0.00904165 0.0012702869 -0.0048545044 -198.17151 0 18000 -198.17151 -198.17151 0.0014043205 0.00040297176 0.0013737837 0.0024362062 -198.17151 0 18081 -198.17151 -198.17151 6.0848392e-06 -5.07521e-06 -4.2316254e-06 2.7561353e-05 -198.17151 0 Loop time of 1.36099 on 1 procs for 83 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506087 -198.171506087 -198.171506087 Force two-norm initial, final = 3.41767e-05 1.36475e-07 Force max component initial, final = 2.90126e-05 8.84382e-08 Final line search alpha, max atom move = 0.5 4.42191e-08 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041435 | 0.0041435 | 0.0041435 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Other | | 0.04919 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18081 -198.1715 -198.1715 0.0018082251 0.0091752356 0.0011799027 -0.0049304629 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18081 -198.1715 -198.1715 0.0018082251 0.0091752356 0.0011799027 -0.0049304629 -198.1715 0 18100 -198.1715 -198.1715 -3.1763228e-05 -0.0016306119 0.0017370596 -0.00020173743 -198.1715 0 18200 -198.1715 -198.1715 -1.3384919e-05 -2.3932597e-05 -1.3436811e-05 -2.7853499e-06 -198.1715 0 18268 -198.1715 -198.1715 -2.3407718e-07 -6.2924889e-07 -5.2280025e-07 4.4981759e-07 -198.1715 0 Loop time of 3.0504 on 1 procs for 187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504228 -198.171504228 -198.171504228 Force two-norm initial, final = 3.46139e-05 3.34045e-09 Force max component initial, final = 2.94413e-05 2.01912e-09 Final line search alpha, max atom move = 1 2.01912e-09 Iterations, force evaluations = 187 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8534 | 2.8534 | 2.8534 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066138 | 0.066138 | 0.066138 | 0.0 | 2.17 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Other | | 0.1304 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18268 -198.1715 -198.1715 0.0017849199 0.0093183706 0.0010974627 -0.0050610736 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18268 -198.1715 -198.1715 0.0017849199 0.0093183706 0.0010974627 -0.0050610736 -198.1715 0 18300 -198.1715 -198.1715 9.9327973e-05 0.00078387536 0.0005379425 -0.0010238339 -198.1715 0 18400 -198.1715 -198.1715 -0.00019478048 -7.2667338e-05 -6.6169833e-05 -0.00044550426 -198.1715 0 18500 -198.1715 -198.1715 9.3159934e-05 0.0001519082 -0.00010384413 0.00023141572 -198.1715 0 18600 -198.1715 -198.1715 -7.2607575e-05 1.2535595e-05 -0.00010053507 -0.00012982325 -198.1715 0 18652 -198.1715 -198.1715 -1.2506044e-07 1.5729575e-06 -2.3483057e-06 4.0016684e-07 -198.1715 0 Loop time of 6.32774 on 1 procs for 384 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502413 -198.171502413 -198.171502413 Force two-norm initial, final = 3.51785e-05 6.83388e-08 Force max component initial, final = 2.99006e-05 1.27008e-08 Final line search alpha, max atom move = 0.5 6.35039e-09 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.824 | 5.824 | 5.824 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080376 | 0.080376 | 0.080376 | 0.0 | 1.27 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.4225 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18652 -198.1715 -198.1715 0.001768043 0.0094592616 0.0010094888 -0.0051646213 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18652 -198.1715 -198.1715 0.001768043 0.0094592616 0.0010094888 -0.0051646213 -198.1715 0 18700 -198.1715 -198.1715 2.3273094e-07 -9.3945178e-06 -2.3337986e-07 1.0326091e-05 -198.1715 0 18800 -198.1715 -198.1715 5.4405113e-08 1.1005725e-07 -5.8930027e-09 5.9051093e-08 -198.1715 0 18900 -198.1715 -198.1715 -3.9698577e-11 5.1199616e-10 -1.4755926e-09 8.4450074e-10 -198.1715 0 19000 -198.1715 -198.1715 -8.9135213e-10 -5.1438862e-10 -2.1271711e-09 -3.2496696e-11 -198.1715 0 19017 -198.1715 -198.1715 7.3653885e-10 5.9956778e-10 8.3782374e-10 7.7222503e-10 -198.1715 0 Loop time of 6.00027 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500641 -198.171500641 -198.171500641 Force two-norm initial, final = 3.56959e-05 4.74386e-12 Force max component initial, final = 3.03526e-05 2.68839e-12 Final line search alpha, max atom move = 1 2.68839e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6721 | 5.6721 | 5.6721 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 1.87 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.2151 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19017 -198.1715 -198.1715 0.0017511834 0.0095963764 0.00092569038 -0.0052685164 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19017 -198.1715 -198.1715 0.0017511834 0.0095963764 0.00092569038 -0.0052685164 -198.1715 0 19100 -198.1715 -198.1715 -4.0503167e-06 6.3431503e-07 -7.3951224e-07 -1.2045753e-05 -198.1715 0 19154 -198.1715 -198.1715 6.2041184e-09 -5.0998775e-08 -1.7969371e-07 2.4930484e-07 -198.1715 0 Loop time of 2.23519 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498913 -198.171498913 -198.171498913 Force two-norm initial, final = 3.62009e-05 1.14759e-09 Force max component initial, final = 3.07926e-05 7.99963e-10 Final line search alpha, max atom move = 1 7.99963e-10 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0157 | 2.0157 | 2.0157 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047591 | 0.047591 | 0.047591 | 0.0 | 2.13 Output | 0.020344 | 0.020344 | 0.020344 | 0.0 | 0.91 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Other | | 0.1512 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19154 -198.1715 -198.1715 12.076788 19.123963 4.6147358 12.491665 -198.1715 0 Loop time of 1.28746e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.287e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19154 -198.1715 -198.1715 12.076788 19.123963 4.6147358 12.491665 -198.1715 0 19200 -198.17151 -198.17151 -0.88718346 -0.90880884 -0.65893169 -1.0938099 -198.17151 0 19300 -198.17151 -198.17151 0.032028707 0.1037455 0.044676182 -0.052335559 -198.17151 0 19400 -198.17151 -198.17151 0.12125471 0.18298503 0.34568398 -0.16490488 -198.17151 0 19500 -198.17151 -198.17151 -0.00039933845 0.014939667 0.0049492485 -0.02108693 -198.17151 0 19600 -198.17151 -198.17151 -0.0031076258 -0.012387264 0.021847182 -0.018782795 -198.17151 0 19700 -198.17151 -198.17151 -5.4065109e-06 -0.00029874998 -9.3575719e-05 0.00037610617 -198.17151 0 19800 -198.17151 -198.17151 -3.8486132e-07 -1.3700599e-06 -1.5901884e-06 1.8056643e-06 -198.17151 0 19876 -198.17151 -198.17151 4.5510435e-07 3.7683732e-08 -6.5774524e-08 1.3934038e-06 -198.17151 0 Loop time of 11.8911 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 = -198.171497832 -198.171512808 -198.171512808 Force two-norm initial, final = 0.0749015 4.50121e-09 Force max component initial, final = 0.0613645 4.47133e-09 Final line search alpha, max atom move = 1 4.47133e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 91.78 Neigh | 0.049687 | 0.049687 | 0.049687 | 0.0 | 0.42 Comm | 0.22445 | 0.22445 | 0.22445 | 0.0 | 1.89 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.15 Other | | 0.6854 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19876 -198.17151 -198.17151 0.00024822873 -0.0034885891 0.00010963567 0.0041236396 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19876 -198.17151 -198.17151 0.00024822873 -0.0034885891 0.00010963567 0.0041236396 -198.17151 0 19900 -198.17151 -198.17151 -3.5389363e-05 -1.9850571e-05 -1.7975464e-05 -6.8342053e-05 -198.17151 0 19924 -198.17151 -198.17151 5.8727669e-07 2.9676566e-06 6.2385573e-07 -1.8296823e-06 -198.17151 0 Loop time of 0.800499 on 1 procs for 48 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512299 -198.171512299 -198.171512299 Force two-norm initial, final = 1.78855e-05 2.51858e-07 Force max component initial, final = 1.32328e-05 6.76634e-08 Final line search alpha, max atom move = 1 6.76634e-08 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72944 | 0.72944 | 0.72944 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Other | | 0.06851 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19924 -198.17151 -198.17151 0.000244212 -0.003451021 8.89083e-05 0.0040947487 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19924 -198.17151 -198.17151 0.000244212 -0.003451021 8.89083e-05 0.0040947487 -198.17151 0 20000 -198.17151 -198.17151 -4.7819687e-08 -8.1521641e-05 -5.7615907e-05 0.00013899409 -198.17151 0 20100 -198.17151 -198.17151 -6.299272e-08 -1.5567491e-07 6.9264494e-08 -1.0256774e-07 -198.17151 0 20103 -198.17151 -198.17151 -8.7476209e-08 -4.2713772e-08 -4.3766445e-08 -1.7594841e-07 -198.17151 0 Loop time of 2.93865 on 1 procs for 179 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511801 -198.171511801 -198.171511801 Force two-norm initial, final = 1.77427e-05 6.00742e-10 Force max component initial, final = 1.31401e-05 5.6462e-10 Final line search alpha, max atom move = 1 5.6462e-10 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7715 | 2.7715 | 2.7715 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 1.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Other | | 0.1211 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20103 -198.17151 -198.17151 0.0002393881 -0.0034193921 6.6822795e-05 0.0040707336 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20103 -198.17151 -198.17151 0.0002393881 -0.0034193921 6.6822795e-05 0.0040707336 -198.17151 0 20142 -198.17151 -198.17151 1.1448116e-06 -0.00030204774 0.00032713808 -2.165591e-05 -198.17151 0 Loop time of 0.634073 on 1 procs for 39 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 = -198.171511314 -198.171511314 -198.171511314 Force two-norm initial, final = 1.76171e-05 1.4465e-06 Force max component initial, final = 1.3063e-05 1.04979e-06 Final line search alpha, max atom move = 1 1.04979e-06 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54448 | 0.54448 | 0.54448 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Other | | 0.06714 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20142 -198.17151 -198.17151 0.00023647146 -0.0036867591 0.00037258775 0.0040235857 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20142 -198.17151 -198.17151 0.00023647146 -0.0036867591 0.00037258775 0.0040235857 -198.17151 0 20200 -198.17151 -198.17151 -1.4281256e-06 6.2853105e-06 -3.4555821e-05 2.3986134e-05 -198.17151 0 20292 -198.17151 -198.17151 3.8991522e-09 1.8022689e-08 1.1870034e-08 -1.8195266e-08 -198.17151 0 Loop time of 2.4228 on 1 procs for 150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510837 -198.171510837 -198.171510837 Force two-norm initial, final = 1.80945e-05 1.91633e-10 Force max component initial, final = 1.29117e-05 5.83887e-11 Final line search alpha, max atom move = 1 5.83887e-11 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2947 | 2.2947 | 2.2947 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048111 | 0.048111 | 0.048111 | 0.0 | 1.99 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Other | | 0.07965 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20292 -198.17151 -198.17151 0.00023118123 -0.0033500537 2.4043413e-05 0.0040195539 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20292 -198.17151 -198.17151 0.00023118123 -0.0033500537 2.4043413e-05 0.0040195539 -198.17151 0 20300 -198.17151 -198.17151 -9.8455484e-05 -0.00030454401 -0.0024472567 0.0024564343 -198.17151 0 20400 -198.17151 -198.17151 -6.4132023e-06 -7.1560798e-06 -7.0856848e-06 -4.9978424e-06 -198.17151 0 20500 -198.17151 -198.17151 -3.6350149e-06 -3.5708539e-06 -3.7504211e-06 -3.5837698e-06 -198.17151 0 20600 -198.17151 -198.17151 -4.7288096e-06 -7.3206094e-06 -6.6465722e-06 -2.1924714e-07 -198.17151 0 20700 -198.17151 -198.17151 4.1775279e-07 1.1866099e-06 1.2660229e-06 -1.1993744e-06 -198.17151 0 20757 -198.17151 -198.17151 -1.3814704e-08 3.2886153e-08 -4.2662392e-08 -3.1667871e-08 -198.17151 0 Loop time of 7.58353 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510371 -198.171510371 -198.171510371 Force two-norm initial, final = 1.73541e-05 2.01787e-10 Force max component initial, final = 1.28988e-05 1.36904e-10 Final line search alpha, max atom move = 1 1.36904e-10 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0318 | 7.0318 | 7.0318 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 2.29 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.021362 | 0.021362 | 0.021362 | 0.0 | 0.28 Other | | 0.3564 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20757 -198.17151 -198.17151 0.00022701431 -0.0033153999 2.571319e-06 0.0039938715 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20757 -198.17151 -198.17151 0.00022701431 -0.0033153999 2.571319e-06 0.0039938715 -198.17151 0 20800 -198.17151 -198.17151 1.6569555e-07 6.3043902e-06 3.0582733e-05 -3.6390036e-05 -198.17151 0 20900 -198.17151 -198.17151 -5.630402e-08 3.766038e-08 4.2389173e-08 -2.4896161e-07 -198.17151 0 20967 -198.17151 -198.17151 -9.67235e-09 -7.4358921e-09 2.2298686e-09 -2.3811026e-08 -198.17151 0 Loop time of 3.41844 on 1 procs for 210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509916 -198.171509916 -198.171509916 Force two-norm initial, final = 1.7223e-05 8.05562e-11 Force max component initial, final = 1.28164e-05 7.64098e-11 Final line search alpha, max atom move = 1 7.64098e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1797 | 3.1797 | 3.1797 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 1.26 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.01 Other | | 0.1951 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20967 -198.17151 -198.17151 0.00022286924 -0.0032808011 -1.8801281e-05 0.0039682101 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20967 -198.17151 -198.17151 0.00022286924 -0.0032808011 -1.8801281e-05 0.0039682101 -198.17151 0 21000 -198.17151 -198.17151 1.7368134e-07 1.8035113e-05 -2.0871972e-05 3.3579033e-06 -198.17151 0 21100 -198.17151 -198.17151 -1.0020785e-07 2.7445047e-07 -1.1010921e-07 -4.6496481e-07 -198.17151 0 21200 -198.17151 -198.17151 1.3058359e-08 4.2806464e-07 2.5890601e-07 -6.4779557e-07 -198.17151 0 21300 -198.17151 -198.17151 1.115929e-09 4.8680146e-10 -7.4244317e-10 3.6034288e-09 -198.17151 0 21331 -198.17151 -198.17151 4.7575327e-09 2.2452661e-08 -3.1143959e-08 2.2963896e-08 -198.17151 0 Loop time of 5.91027 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509472 -198.171509472 -198.171509472 Force two-norm initial, final = 1.70925e-05 1.43982e-10 Force max component initial, final = 1.2734e-05 9.99412e-11 Final line search alpha, max atom move = 1 9.99412e-11 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4934 | 5.4934 | 5.4934 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 0.58 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.3818 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21331 -198.17151 -198.17151 0.00021873437 -0.0032461322 -4.0252223e-05 0.0039425876 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21331 -198.17151 -198.17151 0.00021873437 -0.0032461322 -4.0252223e-05 0.0039425876 -198.17151 0 21400 -198.17151 -198.17151 -0.00026677693 1.2413026e-05 -0.00056091809 -0.00025182574 -198.17151 0 21500 -198.17151 -198.17151 -6.0787783e-09 -1.3705885e-09 -1.0635015e-08 -6.2307311e-09 -198.17151 0 21579 -198.17151 -198.17151 4.3747738e-10 5.9730208e-10 -2.3952751e-10 9.5465756e-10 -198.17151 0 Loop time of 4.07144 on 1 procs for 248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509039 -198.171509039 -198.171509039 Force two-norm initial, final = 1.69623e-05 5.05193e-12 Force max component initial, final = 1.26518e-05 3.0635e-12 Final line search alpha, max atom move = 1 3.0635e-12 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8613 | 3.8613 | 3.8613 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 0.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.01 Other | | 0.1768 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21579 -198.17151 -198.17151 0.00021458075 -0.0032115149 -6.1638913e-05 0.0039168961 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21579 -198.17151 -198.17151 0.00021458075 -0.0032115149 -6.1638913e-05 0.0039168961 -198.17151 0 21600 -198.17151 -198.17151 -1.5842916e-08 -3.5462465e-06 4.4904045e-06 -9.9168674e-07 -198.17151 0 21700 -198.17151 -198.17151 -1.06749e-08 -8.5307804e-09 -7.4399452e-09 -1.6053975e-08 -198.17151 0 21800 -198.17151 -198.17151 -6.4132389e-08 -7.7869077e-08 -8.7968281e-08 -2.6559809e-08 -198.17151 0 21900 -198.17151 -198.17151 -2.0698086e-09 -2.4020108e-09 1.0282972e-09 -4.8357124e-09 -198.17151 0 21952 -198.17151 -198.17151 -1.4755375e-09 -3.0378011e-09 -1.8954824e-10 -1.1992633e-09 -198.17151 0 Loop time of 6.16032 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508616 -198.171508616 -198.171508616 Force two-norm initial, final = 1.68325e-05 1.06327e-11 Force max component initial, final = 1.25693e-05 9.74833e-12 Final line search alpha, max atom move = 1 9.74833e-12 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8058 | 5.8058 | 5.8058 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059545 | 0.059545 | 0.059545 | 0.0 | 0.97 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Other | | 0.294 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21952 -198.17151 -198.17151 0.00021042945 -0.0031768794 -8.3056422e-05 0.0038912242 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21952 -198.17151 -198.17151 0.00021042945 -0.0031768794 -8.3056422e-05 0.0038912242 -198.17151 0 22000 -198.17151 -198.17151 -1.598006e-05 -1.7359197e-05 -1.5904496e-05 -1.4676487e-05 -198.17151 0 22022 -198.17151 -198.17151 -5.7894717e-08 -1.6451198e-07 -2.2743772e-07 2.1826556e-07 -198.17151 0 Loop time of 1.15575 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508204 -198.171508204 -198.171508204 Force two-norm initial, final = 1.67032e-05 1.22227e-07 Force max component initial, final = 1.2487e-05 3.38551e-08 Final line search alpha, max atom move = 0.5 1.69275e-08 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064778 | 0.064778 | 0.064778 | 0.0 | 5.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Other | | 0.07188 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22022 -198.17151 -198.17151 0.00020622361 -0.0031424018 -0.00010470107 0.0038657737 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22022 -198.17151 -198.17151 0.00020622361 -0.0031424018 -0.00010470107 0.0038657737 -198.17151 0 22058 -198.17151 -198.17151 3.4523681e-05 3.5994743e-05 3.4544401e-05 3.30319e-05 -198.17151 0 Loop time of 0.591717 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507803 -198.171507803 -198.171507803 Force two-norm initial, final = 1.65727e-05 3.03624e-07 Force max component initial, final = 1.24053e-05 1.15507e-07 Final line search alpha, max atom move = 1 1.15507e-07 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58434 | 0.58434 | 0.58434 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.00548 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22058 -198.17151 -198.17151 0.00023665598 -0.0030716041 -9.1346184e-05 0.0038729182 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22058 -198.17151 -198.17151 0.00023665598 -0.0030716041 -9.1346184e-05 0.0038729182 -198.17151 0 22100 -198.17151 -198.17151 6.7026337e-07 -3.4434946e-05 -4.2556821e-05 7.9002557e-05 -198.17151 0 22121 -198.17151 -198.17151 2.5383672e-07 1.7051403e-06 -2.4553896e-06 1.5117595e-06 -198.17151 0 Loop time of 1.03566 on 1 procs for 63 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507413 -198.171507413 -198.171507413 Force two-norm initial, final = 1.64555e-05 2.01172e-07 Force max component initial, final = 1.24282e-05 5.38562e-08 Final line search alpha, max atom move = 1 5.38562e-08 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92461 | 0.92461 | 0.92461 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060255 | 0.060255 | 0.060255 | 0.0 | 5.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Other | | 0.05062 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22121 -198.17151 -198.17151 0.00019823642 -0.0030712535 -0.00014976417 0.003815727 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22121 -198.17151 -198.17151 0.00019823642 -0.0030712535 -0.00014976417 0.003815727 -198.17151 0 22127 -198.17151 -198.17151 -0.00018069293 -0.00025341176 -0.00011310972 -0.0001755573 -198.17151 0 Loop time of 0.116363 on 1 procs for 6 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507033 -198.171507033 -198.171507033 Force two-norm initial, final = 1.63194e-05 1.57029e-06 Force max component initial, final = 1.22447e-05 8.132e-07 Final line search alpha, max atom move = 1 8.132e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094659 | 0.094659 | 0.094659 | 0.0 | 81.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.01 Other | | 0.02135 | | | 18.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22127 -198.17151 -198.17151 1.3141366e-05 -0.0032917363 -0.00028183239 0.0036129927 -198.17151 0 Loop time of 2.86102e-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 | | 2.861e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22127 -198.17151 -198.17151 1.3141366e-05 -0.0032917363 -0.00028183239 0.0036129927 -198.17151 0 22200 -198.17151 -198.17151 -0.00025331703 -0.000244633 -0.00026421364 -0.00025110446 -198.17151 0 22300 -198.17151 -198.17151 1.4596167e-08 1.4478831e-08 1.9387703e-08 9.9219676e-09 -198.17151 0 22394 -198.17151 -198.17151 1.4375514e-09 1.1938764e-09 1.3140821e-09 1.8046958e-09 -198.17151 0 Loop time of 4.40744 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506664 -198.171506664 -198.171506664 Force two-norm initial, final = 1.63551e-05 1.16567e-11 Force max component initial, final = 1.15941e-05 5.79128e-12 Final line search alpha, max atom move = 1 5.79128e-12 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0587 | 4.0587 | 4.0587 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095079 | 0.095079 | 0.095079 | 0.0 | 2.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.01 Other | | 0.253 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22394 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22394 -198.17151 -198.17151 0.00018968491 -0.0030036785 -0.00019014298 0.0037628762 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22394 -198.17151 -198.17151 0.00018968491 -0.0030036785 -0.00019014298 0.0037628762 -198.17151 0 22400 -198.17151 -198.17151 -0.00017762201 -0.00024674501 -0.00011324156 -0.00017287945 -198.17151 0 22500 -198.17151 -198.17151 -4.1134801e-05 5.6054033e-05 -0.00014855089 -3.0907542e-05 -198.17151 0 22600 -198.17151 -198.17151 -2.4659163e-06 -8.3728347e-07 -4.169169e-06 -2.3912964e-06 -198.17151 0 22618 -198.17151 -198.17151 -2.0402637e-07 7.738531e-08 -4.9733394e-07 -1.9213049e-07 -198.17151 0 Loop time of 3.71339 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506307 -198.171506307 -198.171506307 Force two-norm initial, final = 1.60635e-05 1.87477e-09 Force max component initial, final = 1.20751e-05 1.59595e-09 Final line search alpha, max atom move = 1 1.59595e-09 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3737 | 3.3737 | 3.3737 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 3.92 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.01 Other | | 0.1936 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22618 -198.17151 -198.17151 0.00018532981 -0.0029689628 -0.00021205931 0.0037370115 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22618 -198.17151 -198.17151 0.00018532981 -0.0029689628 -0.00021205931 0.0037370115 -198.17151 0 22700 -198.17151 -198.17151 -1.3552138e-05 -2.6169556e-06 -4.1769503e-06 -3.3862507e-05 -198.17151 0 22786 -198.17151 -198.17151 -3.2458416e-09 3.6068298e-08 -3.8821247e-08 -6.9845759e-09 -198.17151 0 Loop time of 2.75892 on 1 procs for 168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505959 -198.171505959 -198.171505959 Force two-norm initial, final = 1.59364e-05 1.71985e-10 Force max component initial, final = 1.19921e-05 1.24578e-10 Final line search alpha, max atom move = 1 1.24578e-10 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5619 | 2.5619 | 2.5619 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069278 | 0.069278 | 0.069278 | 0.0 | 2.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Other | | 0.1274 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22786 -198.17151 -198.17151 0.00018138095 -0.0029343647 -0.00023301836 0.0037115259 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22786 -198.17151 -198.17151 0.00018138095 -0.0029343647 -0.00023301836 0.0037115259 -198.17151 0 22800 -198.17151 -198.17151 -1.2011787e-05 -4.4667257e-05 -2.7750716e-05 3.6382612e-05 -198.17151 0 22900 -198.17151 -198.17151 -1.0822698e-08 1.3537333e-08 -1.4617892e-08 -3.1387536e-08 -198.17151 0 22949 -198.17151 -198.17151 1.8032619e-09 1.1446032e-08 -4.6403977e-09 -1.395848e-09 -198.17151 0 Loop time of 2.66502 on 1 procs for 163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505623 -198.171505623 -198.171505623 Force two-norm initial, final = 1.5811e-05 1.53413e-10 Force max component initial, final = 1.19103e-05 3.81702e-11 Final line search alpha, max atom move = 1 3.81702e-11 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4769 | 2.4769 | 2.4769 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 1.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Other | | 0.1429 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22949 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22949 -198.17151 -198.17151 0.00017723632 -0.0028997497 -0.00025440188 0.0036858606 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22949 -198.17151 -198.17151 0.00017723632 -0.0028997497 -0.00025440188 0.0036858606 -198.17151 0 23000 -198.17151 -198.17151 -7.679318e-06 -8.8572391e-06 -6.378495e-06 -7.8022201e-06 -198.17151 0 23100 -198.17151 -198.17151 -1.1300154e-07 -2.0492483e-07 -5.4057944e-11 -1.3402572e-07 -198.17151 0 23186 -198.17151 -198.17151 1.4046795e-09 2.6904663e-09 2.0188788e-09 -4.9530665e-10 -198.17151 0 Loop time of 3.90875 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505297 -198.171505297 -198.171505297 Force two-norm initial, final = 1.56856e-05 1.66929e-11 Force max component initial, final = 1.1828e-05 8.63373e-12 Final line search alpha, max atom move = 1 8.63373e-12 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6356 | 3.6356 | 3.6356 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073006 | 0.073006 | 0.073006 | 0.0 | 1.87 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.01 Other | | 0.1996 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23186 -198.1715 -198.1715 0.00017308618 -0.0028651189 -0.0002758129 0.0036601903 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23186 -198.1715 -198.1715 0.00017308618 -0.0028651189 -0.0002758129 0.0036601903 -198.1715 0 23200 -198.1715 -198.1715 -1.2317959e-05 -4.5299975e-05 -2.8022659e-05 3.6368758e-05 -198.1715 0 23300 -198.1715 -198.1715 2.7027568e-07 1.9647634e-07 3.5194347e-07 2.6240723e-07 -198.1715 0 23400 -198.1715 -198.1715 1.9964459e-09 -4.5695666e-09 2.5912427e-09 7.9676617e-09 -198.1715 0 23490 -198.1715 -198.1715 -2.8766803e-09 -1.8368498e-09 -3.2643138e-09 -3.5288772e-09 -198.1715 0 Loop time of 4.96446 on 1 procs for 304 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504983 -198.171504983 -198.171504983 Force two-norm initial, final = 1.55607e-05 1.6642e-11 Force max component initial, final = 1.17456e-05 1.13242e-11 Final line search alpha, max atom move = 1 1.13242e-11 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5999 | 4.5999 | 4.5999 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064164 | 0.064164 | 0.064164 | 0.0 | 1.29 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.01 Other | | 0.2996 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23490 -198.1715 -198.1715 0.00016893218 -0.0028304838 -0.00029723578 0.0036345161 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23490 -198.1715 -198.1715 0.00016893218 -0.0028304838 -0.00029723578 0.0036345161 -198.1715 0 23500 -198.1715 -198.1715 0.0015399809 0.0015067941 0.001582836 0.0015303125 -198.1715 0 23530 -198.1715 -198.1715 -0.00047879042 -0.00037825756 -0.00065605749 -0.0004020562 -198.1715 0 Loop time of 0.63717 on 1 procs for 40 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 = -198.171504679 -198.171504679 -198.171504679 Force two-norm initial, final = 1.54364e-05 2.75746e-06 Force max component initial, final = 1.16632e-05 2.10529e-06 Final line search alpha, max atom move = 1 2.10529e-06 Iterations, force evaluations = 40 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59236 | 0.59236 | 0.59236 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Other | | 0.04274 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23530 -198.1715 -198.1715 -0.00031400501 -0.0031741007 -0.0009747071 0.0032067927 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23530 -198.1715 -198.1715 -0.00031400501 -0.0031741007 -0.0009747071 0.0032067927 -198.1715 0 23600 -198.1715 -198.1715 -4.1541245e-05 0.00012172981 9.2997013e-05 -0.00033935056 -198.1715 0 23700 -198.1715 -198.1715 -6.3576949e-05 6.8638203e-07 -6.9247089e-05 -0.00012217014 -198.1715 0 23800 -198.1715 -198.1715 -2.0531344e-05 -2.2390521e-05 -2.3960407e-05 -1.5243105e-05 -198.1715 0 23900 -198.1715 -198.1715 -6.7464278e-07 -2.334131e-06 -3.9001629e-06 4.2103656e-06 -198.1715 0 24000 -198.1715 -198.1715 5.611185e-07 5.2568914e-07 4.8137322e-07 6.7629315e-07 -198.1715 0 24100 -198.1715 -198.1715 2.3714215e-08 3.4313255e-08 2.8476857e-08 8.3525323e-09 -198.1715 0 24191 -198.1715 -198.1715 -7.0855159e-10 -1.1153876e-08 -1.3863582e-08 2.2891804e-08 -198.1715 0 Loop time of 10.8061 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504385 -198.171504385 -198.171504385 Force two-norm initial, final = 1.54363e-05 9.96644e-11 Force max component initial, final = 1.02906e-05 7.346e-11 Final line search alpha, max atom move = 1 7.346e-11 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18766 | 0.18766 | 0.18766 | 0.0 | 1.74 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.01 Other | | 0.5209 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24191 -198.1715 -198.1715 0.00016063473 -0.0027612139 -0.00034008173 0.0035831998 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24191 -198.1715 -198.1715 0.00016063473 -0.0027612139 -0.00034008173 0.0035831998 -198.1715 0 24200 -198.1715 -198.1715 -1.8904414e-06 -1.3801506e-06 5.1292905e-06 -9.4204643e-06 -198.1715 0 24229 -198.1715 -198.1715 -1.5691086e-05 -1.2470874e-05 -1.3745368e-05 -2.0857015e-05 -198.1715 0 Loop time of 0.634513 on 1 procs for 38 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504103 -198.171504103 -198.171504103 Force two-norm initial, final = 1.51896e-05 2.33984e-07 Force max component initial, final = 1.14985e-05 9.0287e-08 Final line search alpha, max atom move = 0.5 4.51435e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56539 | 0.56539 | 0.56539 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Other | | 0.06708 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24229 -198.1715 -198.1715 -12.074831 -19.100072 -4.6141811 -12.510239 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24229 -198.1715 -198.1715 -12.074831 -19.100072 -4.6141811 -12.510239 -198.1715 0 24300 -198.17152 -198.17152 -0.11056614 -0.61557725 0.41779101 -0.13391218 -198.17152 0 24400 -198.17152 -198.17152 0.13012088 0.29813528 0.22040226 -0.1281749 -198.17152 0 24500 -198.17152 -198.17152 -0.023543318 -0.32549242 -0.06089185 0.31575431 -198.17152 0 24600 -198.17152 -198.17152 -0.048984313 -0.17238861 0.090094585 -0.064658912 -198.17152 0 24700 -198.17152 -198.17152 -0.0055616597 0.03807997 -0.049093865 -0.0056710836 -198.17152 0 24800 -198.17152 -198.17152 9.709707e-05 0.00051975104 -0.00041308039 0.00018462056 -198.17152 0 24900 -198.17152 -198.17152 7.5071263e-07 -3.4222317e-06 9.6963891e-06 -4.0220196e-06 -198.17152 0 25000 -198.17152 -198.17152 4.8620253e-07 3.7758445e-07 1.6621986e-07 9.1480329e-07 -198.17152 0 25100 -198.17152 -198.17152 6.1331739e-07 1.733993e-07 5.9716866e-07 1.0693842e-06 -198.17152 0 25194 -198.17152 -198.17152 -3.7980767e-09 5.8731609e-08 -6.5406145e-08 -4.7196941e-09 -198.17152 0 Loop time of 15.8656 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504191 -198.171519236 -198.171519236 Force two-norm initial, final = 0.074876 4.68679e-10 Force max component initial, final = 0.0612923 2.0987e-10 Final line search alpha, max atom move = 1 2.0987e-10 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.719 | 14.719 | 14.719 | 0.0 | 92.77 Neigh | 0.058846 | 0.058846 | 0.058846 | 0.0 | 0.37 Comm | 0.22875 | 0.22875 | 0.22875 | 0.0 | 1.44 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.01 Other | | 0.8567 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25194 -198.17152 -198.17152 0.00047972525 0.0020567924 0.00044401765 -0.0010616342 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25194 -198.17152 -198.17152 0.00047972525 0.0020567924 0.00044401765 -0.0010616342 -198.17152 0 25200 -198.17152 -198.17152 -4.1849859e-05 4.2192678e-05 -3.474344e-05 -0.00013299882 -198.17152 0 25300 -198.17152 -198.17152 8.622096e-06 -1.2992263e-06 1.7593553e-05 9.5719615e-06 -198.17152 0 25356 -198.17152 -198.17152 -3.3193576e-05 -1.9955503e-05 -9.4409516e-05 1.4784293e-05 -198.17152 0 Loop time of 2.62836 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518696 -198.171518696 -198.171518696 Force two-norm initial, final = 7.83219e-06 3.13807e-07 Force max component initial, final = 6.59978e-06 3.02939e-07 Final line search alpha, max atom move = 1 3.02939e-07 Iterations, force evaluations = 162 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4816 | 2.4816 | 2.4816 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048824 | 0.048824 | 0.048824 | 0.0 | 1.86 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Other | | 0.09751 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25356 -198.17152 -198.17152 0.00044547365 0.0020454464 0.00034428921 -0.0010533147 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25356 -198.17152 -198.17152 0.00044547365 0.0020454464 0.00034428921 -0.0010533147 -198.17152 0 25400 -198.17152 -198.17152 3.2139283e-05 -7.4512649e-05 0.00014852767 2.2402832e-05 -198.17152 0 25462 -198.17152 -198.17152 6.0634022e-06 6.4269384e-06 7.6880729e-07 1.0994461e-05 -198.17152 0 Loop time of 1.73547 on 1 procs for 106 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518159 -198.171518159 -198.171518159 Force two-norm initial, final = 7.73595e-06 4.14736e-08 Force max component initial, final = 6.56338e-06 3.52787e-08 Final line search alpha, max atom move = 1 3.52787e-08 Iterations, force evaluations = 106 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.567 | 1.567 | 1.567 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082603 | 0.082603 | 0.082603 | 0.0 | 4.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Other | | 0.08558 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25462 -198.17152 -198.17152 0.00048366883 0.0020804971 0.00043408315 -0.0010635738 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25462 -198.17152 -198.17152 0.00048366883 0.0020804971 0.00043408315 -0.0010635738 -198.17152 0 25500 -198.17152 -198.17152 3.0653726e-07 -2.797737e-06 -1.179353e-06 4.8967018e-06 -198.17152 0 25600 -198.17152 -198.17152 5.5020736e-06 -2.9274214e-07 1.3810628e-05 2.9883343e-06 -198.17152 0 25700 -198.17152 -198.17152 -6.0085184e-07 -4.7657882e-07 -1.2196945e-06 -1.062822e-07 -198.17152 0 25800 -198.17152 -198.17152 2.8013466e-08 5.5509743e-08 3.9525427e-08 -1.0994773e-08 -198.17152 0 25837 -198.17152 -198.17152 -7.0595677e-09 -7.083418e-08 -4.6410383e-08 9.606586e-08 -198.17152 0 Loop time of 6.07083 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517624 -198.171517624 -198.171517624 Force two-norm initial, final = 7.89368e-06 4.47015e-10 Force max component initial, final = 6.67585e-06 3.08254e-10 Final line search alpha, max atom move = 1 3.08254e-10 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5548 | 5.5548 | 5.5548 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050948 | 0.050948 | 0.050948 | 0.0 | 0.84 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.041497 | 0.041497 | 0.041497 | 0.0 | 0.68 Other | | 0.4234 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25837 -198.17152 -198.17152 0.00047653658 0.0020826677 0.00042788356 -0.0010809415 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25837 -198.17152 -198.17152 0.00047653658 0.0020826677 0.00042788356 -0.0010809415 -198.17152 0 25876 -198.17152 -198.17152 1.2673921e-06 -3.9762637e-06 -1.5703325e-06 9.3487725e-06 -198.17152 0 Loop time of 0.638938 on 1 procs for 39 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517093 -198.171517093 -198.171517093 Force two-norm initial, final = 7.92029e-06 8.34539e-08 Force max component initial, final = 6.68281e-06 3.17479e-08 Final line search alpha, max atom move = 0.5 1.5874e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61064 | 0.61064 | 0.61064 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019073 | 0.0019073 | 0.0019073 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.02631 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25876 -198.17152 -198.17152 0.0004767492 0.0020874302 0.00042097537 -0.001078158 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25876 -198.17152 -198.17152 0.0004767492 0.0020874302 0.00042097537 -0.001078158 -198.17152 0 25900 -198.17152 -198.17152 -0.00010104439 -0.00023889204 5.106288e-05 -0.000115304 -198.17152 0 25915 -198.17152 -198.17152 2.3035245e-06 -9.8895868e-06 -1.1848435e-06 1.7985004e-05 -198.17152 0 Loop time of 0.656108 on 1 procs for 39 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516564 -198.171516564 -198.171516564 Force two-norm initial, final = 7.92594e-06 1.64713e-07 Force max component initial, final = 6.69809e-06 6.10547e-08 Final line search alpha, max atom move = 0.5 3.05273e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60737 | 0.60737 | 0.60737 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Other | | 0.04665 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25915 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25915 -198.17152 -198.17152 0.00047672358 0.0020901853 0.00041597654 -0.0010759911 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25915 -198.17152 -198.17152 0.00047672358 0.0020901853 0.00041597654 -0.0010759911 -198.17152 0 26000 -198.17152 -198.17152 -1.6924166e-05 -2.4114578e-05 -3.1357303e-05 4.6993824e-06 -198.17152 0 26076 -198.17152 -198.17152 -3.0315704e-07 -4.1799652e-07 -1.3629744e-07 -3.5517717e-07 -198.17152 0 Loop time of 2.61156 on 1 procs for 161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516037 -198.171516037 -198.171516037 Force two-norm initial, final = 7.9274e-06 1.8652e-09 Force max component initial, final = 6.70693e-06 1.34126e-09 Final line search alpha, max atom move = 1 1.34126e-09 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4605 | 2.4605 | 2.4605 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078609 | 0.0078609 | 0.0078609 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Other | | 0.1428 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26076 -198.17152 -198.17152 0.00047305506 0.0021083253 0.00041164051 -0.0011008006 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26076 -198.17152 -198.17152 0.00047305506 0.0021083253 0.00041164051 -0.0011008006 -198.17152 0 26100 -198.17152 -198.17152 -5.3283591e-05 -6.2302491e-05 -4.3540174e-05 -5.4008109e-05 -198.17152 0 26149 -198.17152 -198.17152 3.272615e-08 2.0077301e-07 3.9082586e-07 -4.9342043e-07 -198.17152 0 Loop time of 1.19884 on 1 procs for 73 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 = -198.171515514 -198.171515514 -198.171515514 Force two-norm initial, final = 8.00924e-06 2.06773e-08 Force max component initial, final = 6.76514e-06 7.07908e-09 Final line search alpha, max atom move = 0.5 3.53954e-09 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1228 | 1.1228 | 1.1228 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 2.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Other | | 0.05181 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26149 -198.17151 -198.17151 0.00047232915 0.0021176123 0.00040678333 -0.0011074081 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26149 -198.17151 -198.17151 0.00047232915 0.0021176123 0.00040678333 -0.0011074081 -198.17151 0 26187 -198.17151 -198.17151 4.8744122e-07 -2.4067925e-06 -1.938238e-06 5.8073541e-06 -198.17151 0 Loop time of 0.63866 on 1 procs for 38 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514993 -198.171514993 -198.171514993 Force two-norm initial, final = 8.04177e-06 8.02756e-08 Force max component initial, final = 6.79494e-06 3.11148e-08 Final line search alpha, max atom move = 0.5 1.55574e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56952 | 0.56952 | 0.56952 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Other | | 0.06716 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26187 -198.17151 -198.17151 0.00047172209 0.0021236727 0.00039906998 -0.0011075765 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26187 -198.17151 -198.17151 0.00047172209 0.0021236727 0.00039906998 -0.0011075765 -198.17151 0 26200 -198.17151 -198.17151 3.8165717e-06 -0.00051706153 0.00065315184 -0.00012464059 -198.17151 0 26300 -198.17151 -198.17151 5.2224626e-09 -3.2253588e-09 -7.8706739e-09 2.676342e-08 -198.17151 0 26370 -198.17151 -198.17151 8.1371547e-09 2.8410532e-08 -1.0703531e-08 6.7044633e-09 -198.17151 0 Loop time of 2.98798 on 1 procs for 183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514475 -198.171514475 -198.171514475 Force two-norm initial, final = 8.05446e-06 1.04964e-10 Force max component initial, final = 6.81439e-06 9.1163e-11 Final line search alpha, max atom move = 1 9.1163e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7877 | 2.7877 | 2.7877 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070169 | 0.070169 | 0.070169 | 0.0 | 2.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.01 Other | | 0.1297 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26370 -198.17151 -198.17151 0.00047018099 0.0021347764 0.00039561305 -0.0011198465 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26370 -198.17151 -198.17151 0.00047018099 0.0021347764 0.00039561305 -0.0011198465 -198.17151 0 26400 -198.17151 -198.17151 1.7249105e-05 2.1729068e-05 1.2340094e-05 1.7678152e-05 -198.17151 0 26500 -198.17151 -198.17151 5.621776e-07 4.4605675e-07 6.4008171e-07 6.0039435e-07 -198.17151 0 26600 -198.17151 -198.17151 -7.0801868e-08 -8.7971e-08 -7.3820343e-08 -5.0614262e-08 -198.17151 0 26610 -198.17151 -198.17151 5.7900781e-07 8.1503922e-07 4.8243757e-07 4.3954664e-07 -198.17151 0 Loop time of 3.88064 on 1 procs for 240 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513959 -198.171513959 -198.171513959 Force two-norm initial, final = 8.10002e-06 3.35253e-09 Force max component initial, final = 6.85002e-06 2.61528e-09 Final line search alpha, max atom move = 1 2.61528e-09 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6809 | 3.6809 | 3.6809 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048729 | 0.048729 | 0.048729 | 0.0 | 1.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.01 Other | | 0.1504 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26610 -198.17151 -198.17151 0.00046969008 0.0021442313 0.00039072179 -0.0011258828 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26610 -198.17151 -198.17151 0.00046969008 0.0021442313 0.00039072179 -0.0011258828 -198.17151 0 26673 -198.17151 -198.17151 -3.3362406e-06 -6.3143067e-06 -5.4298853e-06 1.7354702e-06 -198.17151 0 Loop time of 1.05011 on 1 procs for 63 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513447 -198.171513447 -198.171513447 Force two-norm initial, final = 8.13194e-06 5.89686e-08 Force max component initial, final = 6.88035e-06 2.02612e-08 Final line search alpha, max atom move = 1 2.02612e-08 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94323 | 0.94323 | 0.94323 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060295 | 0.060295 | 0.060295 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Other | | 0.04646 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26673 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26673 -198.17151 -198.17151 0.00046471308 0.0021457702 0.00037942517 -0.0011310561 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26673 -198.17151 -198.17151 0.00046471308 0.0021457702 0.00037942517 -0.0011310561 -198.17151 0 26700 -198.17151 -198.17151 -1.0165117e-07 -7.1065583e-06 -6.3321213e-06 1.3133726e-05 -198.17151 0 26748 -198.17151 -198.17151 6.3886034e-07 6.2811326e-08 1.5066458e-07 1.7031051e-06 -198.17151 0 Loop time of 1.2262 on 1 procs for 75 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 = -198.171512937 -198.171512937 -198.171512937 Force two-norm initial, final = 8.13785e-06 1.25295e-08 Force max component initial, final = 6.88529e-06 5.46488e-09 Final line search alpha, max atom move = 0.5 2.73244e-09 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 3.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Other | | 0.02776 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26748 -198.17151 -198.17151 0.00046762644 0.0021608155 0.00037962136 -0.0011375576 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26748 -198.17151 -198.17151 0.00046762644 0.0021608155 0.00037962136 -0.0011375576 -198.17151 0 26800 -198.17151 -198.17151 3.5589428e-05 6.8029629e-05 6.0377209e-05 -2.1638553e-05 -198.17151 0 26900 -198.17151 -198.17151 -1.9150694e-09 -1.9172054e-09 -3.1569482e-09 -6.7105458e-10 -198.17151 0 26992 -198.17151 -198.17151 5.4737016e-11 4.447014e-10 -1.0141412e-09 7.3365082e-10 -198.17151 0 Loop time of 4.0236 on 1 procs for 244 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151243 -198.17151243 -198.17151243 Force two-norm initial, final = 8.18868e-06 5.07087e-12 Force max component initial, final = 6.93357e-06 3.25415e-12 Final line search alpha, max atom move = 1 3.25415e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.659 | 3.659 | 3.659 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 1.11 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Other | | 0.3192 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26992 -198.17151 -198.17151 0.00046592586 0.0021694214 0.00037408531 -0.0011457291 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26992 -198.17151 -198.17151 0.00046592586 0.0021694214 0.00037408531 -0.0011457291 -198.17151 0 27000 -198.17151 -198.17151 -1.3683446e-05 -0.00061924534 0.00099844575 -0.00042025075 -198.17151 0 27100 -198.17151 -198.17151 -5.5217302e-10 -9.4150371e-10 -1.1734885e-08 1.101987e-08 -198.17151 0 27158 -198.17151 -198.17151 3.4123151e-08 7.7944462e-08 -3.9701024e-09 2.8395093e-08 -198.17151 0 Loop time of 2.72515 on 1 procs for 166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511925 -198.171511925 -198.171511925 Force two-norm initial, final = 8.22103e-06 2.6726e-10 Force max component initial, final = 6.96118e-06 2.50106e-10 Final line search alpha, max atom move = 1 2.50106e-10 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.536 | 2.536 | 2.536 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02859 | 0.02859 | 0.02859 | 0.0 | 1.05 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Other | | 0.1601 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27158 -198.17151 -198.17151 0.00046489816 0.002178167 0.00036869801 -0.0011521706 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27158 -198.17151 -198.17151 0.00046489816 0.002178167 0.00036869801 -0.0011521706 -198.17151 0 27200 -198.17151 -198.17151 -0.00016952501 -0.00025370687 -8.6190957e-05 -0.0001686772 -198.17151 0 27254 -198.17151 -198.17151 1.8865348e-06 7.3459915e-06 -4.1249342e-06 2.4385471e-06 -198.17151 0 Loop time of 1.57267 on 1 procs for 96 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 = -198.171511424 -198.171511424 -198.171511424 Force two-norm initial, final = 8.25166e-06 6.17008e-08 Force max component initial, final = 6.98925e-06 2.35716e-08 Final line search alpha, max atom move = 1 2.35716e-08 Iterations, force evaluations = 96 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061789 | 0.061789 | 0.061789 | 0.0 | 3.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Other | | 0.07175 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27254 -198.17151 -198.17151 0.00046568884 0.0021941033 0.00035919272 -0.0011562295 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27254 -198.17151 -198.17151 0.00046568884 0.0021941033 0.00035919272 -0.0011562295 -198.17151 0 27300 -198.17151 -198.17151 1.2386741e-05 1.3540996e-05 4.7687993e-06 1.8850429e-05 -198.17151 0 27400 -198.17151 -198.17151 2.4526985e-05 3.1698622e-05 4.0082956e-06 3.7874036e-05 -198.17151 0 27500 -198.17151 -198.17151 3.8653788e-05 4.9376496e-05 7.8363628e-06 5.8748504e-05 -198.17151 0 27600 -198.17151 -198.17151 4.8902459e-06 5.10477e-06 3.2811434e-06 6.2848242e-06 -198.17151 0 27668 -198.17151 -198.17151 2.6137138e-07 -1.9085334e-07 7.1260807e-07 2.6235942e-07 -198.17151 0 Loop time of 6.7086 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510925 -198.171510925 -198.171510925 Force two-norm initial, final = 8.29677e-06 3.09091e-09 Force max component initial, final = 7.04038e-06 2.2866e-09 Final line search alpha, max atom move = 1 2.2866e-09 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2119 | 6.2119 | 6.2119 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098116 | 0.098116 | 0.098116 | 0.0 | 1.46 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01 Other | | 0.3976 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27668 -198.17151 -198.17151 0.00046300195 0.0021952346 0.00035864593 -0.0011648747 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27668 -198.17151 -198.17151 0.00046300195 0.0021952346 0.00035864593 -0.0011648747 -198.17151 0 27700 -198.17151 -198.17151 5.2806283e-07 -2.4199563e-06 -2.5377627e-06 6.5419075e-06 -198.17151 0 27800 -198.17151 -198.17151 1.2152001e-08 -5.4988814e-09 3.5481154e-08 6.4737312e-09 -198.17151 0 27859 -198.17151 -198.17151 -1.408284e-08 -8.2937427e-09 -9.9476225e-09 -2.4007156e-08 -198.17151 0 Loop time of 3.12843 on 1 procs for 191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510428 -198.171510428 -198.171510428 Force two-norm initial, final = 8.31192e-06 9.46593e-11 Force max component initial, final = 7.04401e-06 7.70336e-11 Final line search alpha, max atom move = 1 7.70336e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8974 | 2.8974 | 2.8974 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 0.95 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Other | | 0.2007 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27859 -198.17151 -198.17151 0.00046166476 0.0022040854 0.00035253901 -0.0011716301 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27859 -198.17151 -198.17151 0.00046166476 0.0022040854 0.00035253901 -0.0011716301 -198.17151 0 27900 -198.17151 -198.17151 5.8166961e-07 2.9260595e-05 2.2490412e-05 -5.0005998e-05 -198.17151 0 27907 -198.17151 -198.17151 -6.753923e-05 -7.886304e-05 -7.3934791e-05 -4.9819858e-05 -198.17151 0 Loop time of 0.797252 on 1 procs for 48 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509935 -198.171509935 -198.171509935 Force two-norm initial, final = 8.34328e-06 3.94711e-07 Force max component initial, final = 7.07241e-06 2.53054e-07 Final line search alpha, max atom move = 1 2.53054e-07 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70972 | 0.70972 | 0.70972 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023882 | 0.0023882 | 0.0023882 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.02051 | 0.02051 | 0.02051 | 0.0 | 2.57 Other | | 0.06461 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27907 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27907 -198.17151 -198.17151 0.00039307792 0.0021338987 0.00027322998 -0.0012278949 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27907 -198.17151 -198.17151 0.00039307792 0.0021338987 0.00027322998 -0.0012278949 -198.17151 0 27978 -198.17151 -198.17151 1.8280921e-06 1.6854942e-06 1.9505095e-06 1.8482726e-06 -198.17151 0 Loop time of 1.16966 on 1 procs for 71 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509444 -198.171509444 -198.171509444 Force two-norm initial, final = 8.20731e-06 2.14428e-08 Force max component initial, final = 6.8472e-06 6.88896e-09 Final line search alpha, max atom move = 0.5 3.44448e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035548 | 0.0035548 | 0.0035548 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Other | | 0.1127 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27978 -198.17151 -198.17151 0.0004613835 0.0022231155 0.00034373082 -0.0011826959 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27978 -198.17151 -198.17151 0.0004613835 0.0022231155 0.00034373082 -0.0011826959 -198.17151 0 28000 -198.17151 -198.17151 -1.5121326e-06 -2.949847e-05 -2.0864818e-05 4.582689e-05 -198.17151 0 28016 -198.17151 -198.17151 2.8512262e-07 -4.4233581e-06 -3.529008e-06 8.807734e-06 -198.17151 0 Loop time of 0.627599 on 1 procs for 38 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 = -198.171508956 -198.171508956 -198.171508956 Force two-norm initial, final = 8.40856e-06 8.28598e-08 Force max component initial, final = 7.13348e-06 3.05354e-08 Final line search alpha, max atom move = 0.5 1.52677e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59944 | 0.59944 | 0.59944 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.02613 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28016 -198.17151 -198.17151 0.00045877884 0.0022256746 0.00033286713 -0.0011822052 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28016 -198.17151 -198.17151 0.00045877884 0.0022256746 0.00033286713 -0.0011822052 -198.17151 0 28085 -198.17151 -198.17151 -6.413072e-08 -3.6761298e-06 -1.3505751e-06 4.8343128e-06 -198.17151 0 Loop time of 1.13345 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508471 -198.171508471 -198.171508471 Force two-norm initial, final = 8.40967e-06 5.73333e-08 Force max component initial, final = 7.14169e-06 1.55122e-08 Final line search alpha, max atom move = 0.5 7.75611e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Other | | 0.09206 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28085 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28085 -198.17151 -198.17151 0.00045736786 0.0022350902 0.00032966113 -0.0011926477 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28085 -198.17151 -198.17151 0.00045736786 0.0022350902 0.00032966113 -0.0011926477 -198.17151 0 28100 -198.17151 -198.17151 0.00055286297 0.00056373976 0.00054958848 0.00054526067 -198.17151 0 28200 -198.17151 -198.17151 1.1058515e-08 1.2244113e-08 8.5633456e-09 1.2368087e-08 -198.17151 0 28222 -198.17151 -198.17151 8.2572274e-08 1.9020333e-07 -3.1253894e-08 8.8767391e-08 -198.17151 0 Loop time of 2.25884 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507988 -198.171507988 -198.171507988 Force two-norm initial, final = 8.44897e-06 6.84259e-10 Force max component initial, final = 7.1719e-06 6.1032e-10 Final line search alpha, max atom move = 1 6.1032e-10 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0921 | 2.0921 | 2.0921 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063894 | 0.063894 | 0.063894 | 0.0 | 2.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Other | | 0.1025 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28222 -198.17151 -198.17151 0.00045645287 0.0022476247 0.00032559615 -0.0012038622 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28222 -198.17151 -198.17151 0.00045645287 0.0022476247 0.00032559615 -0.0012038622 -198.17151 0 28261 -198.17151 -198.17151 1.6923497e-05 -1.773964e-05 5.522025e-05 1.328988e-05 -198.17151 0 Loop time of 0.635471 on 1 procs for 39 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507509 -198.171507509 -198.171507509 Force two-norm initial, final = 8.49801e-06 2.13544e-07 Force max component initial, final = 7.21212e-06 1.77189e-07 Final line search alpha, max atom move = 1 1.77189e-07 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59087 | 0.59087 | 0.59087 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Other | | 0.02224 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28261 -198.17151 -198.17151 0.00047223211 0.0022383628 0.00037546342 -0.0011971299 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28261 -198.17151 -198.17151 0.00047223211 0.0022383628 0.00037546342 -0.0011971299 -198.17151 0 28300 -198.17151 -198.17151 -7.0118122e-05 -0.00030752656 0.00019035417 -9.3181977e-05 -198.17151 0 28400 -198.17151 -198.17151 -1.277389e-06 -2.0891061e-06 -6.4046789e-06 4.661618e-06 -198.17151 0 28500 -198.17151 -198.17151 -3.5160183e-07 -4.5566706e-08 -9.5389385e-07 -5.534492e-08 -198.17151 0 28600 -198.17151 -198.17151 -4.4311609e-07 -7.1816024e-07 -1.3100707e-07 -4.8018095e-07 -198.17151 0 28700 -198.17151 -198.17151 4.4070814e-11 3.865137e-09 4.5088667e-09 -8.2417912e-09 -198.17151 0 28800 -198.17151 -198.17151 7.8181761e-11 5.1488366e-10 -3.3768231e-10 5.7343932e-11 -198.17151 0 28813 -198.17151 -198.17151 3.71144e-09 8.9841603e-09 -6.1374317e-09 8.2875914e-09 -198.17151 0 Loop time of 9.09893 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507031 -198.171507031 -198.171507031 Force two-norm initial, final = 8.48502e-06 4.40073e-11 Force max component initial, final = 7.1824e-06 2.88281e-11 Final line search alpha, max atom move = 1 2.88281e-11 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4629 | 8.4629 | 8.4629 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17449 | 0.17449 | 0.17449 | 0.0 | 1.92 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.01 Other | | 0.4601 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28813 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28813 -198.17151 -198.17151 0.00045425062 0.0022647797 0.00031485264 -0.0012168805 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28813 -198.17151 -198.17151 0.00045425062 0.0022647797 0.00031485264 -0.0012168805 -198.17151 0 28887 -198.17151 -198.17151 1.1638396e-06 4.2073322e-07 6.0221043e-07 2.4685752e-06 -198.17151 0 Loop time of 1.24547 on 1 procs for 74 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506557 -198.171506557 -198.171506557 Force two-norm initial, final = 8.55986e-06 2.41591e-08 Force max component initial, final = 7.26717e-06 7.9211e-09 Final line search alpha, max atom move = 0.5 3.96055e-09 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064948 | 0.064948 | 0.064948 | 0.0 | 5.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Other | | 0.03189 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28887 -198.17151 -198.17151 0.00045434908 0.0022738596 0.00031007665 -0.001220889 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28887 -198.17151 -198.17151 0.00045434908 0.0022738596 0.00031007665 -0.001220889 -198.17151 0 28900 -198.17151 -198.17151 4.291981e-07 -0.00026838343 0.00041377582 -0.0001441048 -198.17151 0 29000 -198.17151 -198.17151 4.9758687e-08 5.2519261e-08 -2.8510066e-09 9.9607808e-08 -198.17151 0 29100 -198.17151 -198.17151 -6.4846958e-09 -4.127234e-09 -1.131446e-08 -4.0123935e-09 -198.17151 0 29149 -198.17151 -198.17151 -4.8127727e-10 8.2774832e-11 -2.1292655e-09 6.0265887e-10 -198.17151 0 Loop time of 4.33027 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506086 -198.171506086 -198.171506086 Force two-norm initial, final = 8.58925e-06 7.20931e-12 Force max component initial, final = 7.2963e-06 6.83233e-12 Final line search alpha, max atom move = 1 6.83233e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9453 | 3.9453 | 3.9453 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090676 | 0.090676 | 0.090676 | 0.0 | 2.09 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.01 Other | | 0.2937 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29149 -198.17151 -198.17151 0.00045212308 0.002282107 0.00030408803 -0.0012298258 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29149 -198.17151 -198.17151 0.00045212308 0.002282107 0.00030408803 -0.0012298258 -198.17151 0 29186 -198.17151 -198.17151 1.4029641e-06 4.8798506e-07 2.5314476e-06 1.1894596e-06 -198.17151 0 Loop time of 0.632029 on 1 procs for 37 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505617 -198.171505617 -198.171505617 Force two-norm initial, final = 8.62232e-06 7.87791e-08 Force max component initial, final = 7.32277e-06 3.22541e-08 Final line search alpha, max atom move = 0.5 1.6127e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58759 | 0.58759 | 0.58759 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Other | | 0.0425 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29186 -198.17151 -198.17151 0.00045246488 0.0022912628 0.00030123745 -0.0012351056 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29186 -198.17151 -198.17151 0.00045246488 0.0022912628 0.00030123745 -0.0012351056 -198.17151 0 29200 -198.17151 -198.17151 -1.1780782e-06 4.5170723e-06 -9.5808957e-06 1.5295888e-06 -198.17151 0 29300 -198.17151 -198.17151 2.9037912e-05 4.5927557e-05 4.095195e-05 2.3422924e-07 -198.17151 0 29400 -198.17151 -198.17151 -7.3711108e-06 3.9825129e-05 2.6693106e-05 -8.8631568e-05 -198.17151 0 29500 -198.17151 -198.17151 -2.2381512e-05 -2.1611909e-05 -2.1560582e-05 -2.3972047e-05 -198.17151 0 29600 -198.17151 -198.17151 5.4288288e-08 -2.4656622e-06 2.7042089e-06 -7.5681888e-08 -198.17151 0 29683 -198.17151 -198.17151 8.0328639e-09 7.7734087e-11 6.7476669e-09 1.7273191e-08 -198.17151 0 Loop time of 8.22329 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505151 -198.171505151 -198.171505151 Force two-norm initial, final = 8.65441e-06 6.47993e-11 Force max component initial, final = 7.35215e-06 5.54258e-11 Final line search alpha, max atom move = 1 5.54258e-11 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6761 | 7.6761 | 7.6761 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 1.29 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.4396 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29683 -198.1715 -198.1715 0.00045000827 0.0022994432 0.00029332833 -0.0012427467 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29683 -198.1715 -198.1715 0.00045000827 0.0022994432 0.00029332833 -0.0012427467 -198.1715 0 29700 -198.1715 -198.1715 4.6877384e-07 -0.00038363933 -9.8756625e-05 0.00048380227 -198.1715 0 29800 -198.1715 -198.1715 1.2008925e-08 7.4631073e-09 1.6146291e-08 1.2417377e-08 -198.1715 0 29839 -198.1715 -198.1715 -1.3154058e-09 -1.7473005e-09 -5.3760946e-09 3.1771778e-09 -198.1715 0 Loop time of 2.56882 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504687 -198.171504687 -198.171504687 Force two-norm initial, final = 8.68502e-06 2.77519e-11 Force max component initial, final = 7.3784e-06 1.72507e-11 Final line search alpha, max atom move = 1 1.72507e-11 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4222 | 2.4222 | 2.4222 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077977 | 0.0077977 | 0.0077977 | 0.0 | 0.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Other | | 0.1384 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29839 -198.1715 -198.1715 0.00044893729 0.0023081095 0.00028793191 -0.0012492295 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29839 -198.1715 -198.1715 0.00044893729 0.0023081095 0.00028793191 -0.0012492295 -198.1715 0 29900 -198.1715 -198.1715 7.3829593e-08 1.1230856e-06 1.9281621e-06 -2.8297589e-06 -198.1715 0 29909 -198.1715 -198.1715 1.5395184e-06 7.9250282e-07 2.3633641e-06 1.4626883e-06 -198.1715 0 Loop time of 1.15593 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504227 -198.171504227 -198.171504227 Force two-norm initial, final = 8.71649e-06 2.50289e-08 Force max component initial, final = 7.4062e-06 8.23336e-09 Final line search alpha, max atom move = 0.5 4.11668e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035312 | 0.0035312 | 0.0035312 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Other | | 0.09235 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29909 -198.1715 -198.1715 0.00044941647 0.0023175718 0.00028491642 -0.0012542388 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29909 -198.1715 -198.1715 0.00044941647 0.0023175718 0.00028491642 -0.0012542388 -198.1715 0 29974 -198.1715 -198.1715 -1.2264534e-06 2.0447679e-06 -2.6045271e-06 -3.119601e-06 -198.1715 0 Loop time of 1.08015 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503769 -198.171503769 -198.171503769 Force two-norm initial, final = 8.74995e-06 3.70543e-08 Force max component initial, final = 7.43657e-06 1.00101e-08 Final line search alpha, max atom move = 0.5 5.00505e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 2.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Other | | 0.04664 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29974 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29974 -198.1715 -198.1715 0.00044558885 0.0023274921 0.00027456423 -0.0012652898 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29974 -198.1715 -198.1715 0.00044558885 0.0023274921 0.00027456423 -0.0012652898 -198.1715 0 30000 -198.1715 -198.1715 2.0576294e-06 5.6659045e-05 -4.9981527e-05 -5.0462922e-07 -198.1715 0 30100 -198.1715 -198.1715 -1.6986754e-06 -3.5102864e-06 2.1665879e-06 -3.7523277e-06 -198.1715 0 30200 -198.1715 -198.1715 7.0058574e-08 8.0849329e-08 3.6083143e-08 9.3243251e-08 -198.1715 0 30300 -198.1715 -198.1715 6.9901446e-10 2.9806857e-10 1.6889489e-09 1.1002591e-10 -198.1715 0 30302 -198.1715 -198.1715 6.7713068e-09 8.9895289e-09 1.3059878e-08 -1.7354869e-09 -198.1715 0 Loop time of 5.32998 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503313 -198.171503313 -198.171503313 Force two-norm initial, final = 8.78903e-06 5.13452e-11 Force max component initial, final = 7.4684e-06 4.19062e-11 Final line search alpha, max atom move = 1 4.19062e-11 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9534 | 4.9534 | 4.9534 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097704 | 0.097704 | 0.097704 | 0.0 | 1.83 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Other | | 0.2781 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30302 -198.1715 -198.1715 0.00044576044 0.0023341244 0.00027179753 -0.0012686406 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30302 -198.1715 -198.1715 0.00044576044 0.0023341244 0.00027179753 -0.0012686406 -198.1715 0 30400 -198.1715 -198.1715 3.1321786e-05 -5.8820156e-05 5.3662374e-05 9.9123142e-05 -198.1715 0 30500 -198.1715 -198.1715 9.1966711e-06 1.3860015e-05 1.0490366e-05 3.239632e-06 -198.1715 0 30600 -198.1715 -198.1715 9.3238814e-07 1.7759364e-06 2.2205929e-07 7.9916876e-07 -198.1715 0 30700 -198.1715 -198.1715 7.0563916e-07 7.3639426e-07 7.2464754e-07 6.5587568e-07 -198.1715 0 30800 -198.1715 -198.1715 -1.6763376e-10 -1.1075243e-09 3.0545419e-09 -2.4499188e-09 -198.1715 0 30848 -198.1715 -198.1715 -1.950478e-10 4.750204e-10 -6.3132581e-10 -4.28838e-10 -198.1715 0 Loop time of 8.91914 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502861 -198.171502861 -198.171502861 Force two-norm initial, final = 8.81125e-06 5.37685e-12 Force max component initial, final = 7.48968e-06 2.02578e-12 Final line search alpha, max atom move = 1 2.02578e-12 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2451 | 8.2451 | 8.2451 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16576 | 0.16576 | 0.16576 | 0.0 | 1.86 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.01 Other | | 0.507 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30848 -198.1715 -198.1715 0.00044469184 0.0023427839 0.00026639954 -0.001275108 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30848 -198.1715 -198.1715 0.00044469184 0.0023427839 0.00026639954 -0.001275108 -198.1715 0 30898 -198.1715 -198.1715 -1.6011315e-08 -8.4672238e-06 8.8764282e-06 -4.5723839e-07 -198.1715 0 Loop time of 0.822444 on 1 procs for 50 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502411 -198.171502411 -198.171502411 Force two-norm initial, final = 8.84292e-06 9.27633e-08 Force max component initial, final = 7.51747e-06 2.84825e-08 Final line search alpha, max atom move = 1 2.84825e-08 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75512 | 0.75512 | 0.75512 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00248 | 0.00248 | 0.00248 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Other | | 0.06474 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30898 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30898 -198.1715 -198.1715 0.00044361444 0.0023429842 0.00026989243 -0.0012820333 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30898 -198.1715 -198.1715 0.00044361444 0.0023429842 0.00026989243 -0.0012820333 -198.1715 0 30900 -198.1715 -198.1715 0.00035892177 0.00011582826 0.00035819389 0.00060274317 -198.1715 0 31000 -198.1715 -198.1715 -1.5600561e-07 -1.0837941e-07 -8.1837919e-08 -2.7779951e-07 -198.1715 0 31100 -198.1715 -198.1715 1.6213544e-09 -1.0197489e-09 5.8082337e-10 5.3029888e-09 -198.1715 0 31169 -198.1715 -198.1715 2.3154693e-08 1.2042219e-08 3.4697839e-08 2.2724023e-08 -198.1715 0 Loop time of 4.47356 on 1 procs for 271 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 = -198.171501964 -198.171501964 -198.171501964 Force two-norm initial, final = 8.8554e-06 1.40725e-10 Force max component initial, final = 7.51811e-06 1.11338e-10 Final line search alpha, max atom move = 1 1.11338e-10 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0792 | 4.0792 | 4.0792 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 2.40 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.01 Other | | 0.2864 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31169 -198.1715 -198.1715 0.00044259197 0.0023601315 0.00025566635 -0.001288022 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31169 -198.1715 -198.1715 0.00044259197 0.0023601315 0.00025566635 -0.001288022 -198.1715 0 31200 -198.1715 -198.1715 2.0990866e-06 9.4667625e-05 -0.00015576927 6.73989e-05 -198.1715 0 31300 -198.1715 -198.1715 -1.9543409e-08 3.3700887e-08 -9.7195222e-08 4.8641092e-09 -198.1715 0 31393 -198.1715 -198.1715 -5.6656883e-10 -1.4964344e-09 -7.5565836e-10 5.5238621e-10 -198.1715 0 Loop time of 3.67314 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150152 -198.17150152 -198.17150152 Force two-norm initial, final = 8.90649e-06 1.02922e-11 Force max component initial, final = 7.57313e-06 4.80172e-12 Final line search alpha, max atom move = 1 4.80172e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4718 | 3.4718 | 3.4718 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0521 | 0.0521 | 0.0521 | 0.0 | 1.42 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.01 Other | | 0.1487 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31393 -198.1715 -198.1715 0.00044150666 0.002368786 0.0002502467 -0.0012945127 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31393 -198.1715 -198.1715 0.00044150666 0.002368786 0.0002502467 -0.0012945127 -198.1715 0 31400 -198.1715 -198.1715 4.5902822e-05 -0.00045921373 0.00047128626 0.00012563593 -198.1715 0 31402 -198.1715 -198.1715 -1.1130278e-07 -3.9912998e-06 -8.7537586e-06 1.241115e-05 -198.1715 0 Loop time of 0.144767 on 1 procs for 9 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501079 -198.171501079 -198.171501079 Force two-norm initial, final = 8.93834e-06 3.46969e-07 Force max component initial, final = 7.6009e-06 1.35357e-07 Final line search alpha, max atom move = 1 1.35357e-07 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12654 | 0.12654 | 0.12654 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Other | | 0.01771 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31402 -198.1715 -198.1715 0.00044033443 0.0023734633 0.00023610994 -0.0012885699 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31402 -198.1715 -198.1715 0.00044033443 0.0023734633 0.00023610994 -0.0012885699 -198.1715 0 31469 -198.1715 -198.1715 8.0872808e-08 -7.4082402e-07 7.5181773e-07 2.3162472e-07 -198.1715 0 Loop time of 1.0898 on 1 procs for 67 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150064 -198.17150064 -198.17150064 Force two-norm initial, final = 8.94416e-06 7.88522e-08 Force max component initial, final = 7.61591e-06 2.08317e-08 Final line search alpha, max atom move = 0.5 1.04158e-08 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Other | | 0.04695 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31469 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31469 -198.1715 -198.1715 0.00043946488 0.0023853826 0.00024023079 -0.0013072187 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31469 -198.1715 -198.1715 0.00043946488 0.0023853826 0.00024023079 -0.0013072187 -198.1715 0 31500 -198.1715 -198.1715 -5.58139e-07 0.00011289803 -0.00013417346 1.9601013e-05 -198.1715 0 31600 -198.1715 -198.1715 2.6926868e-09 -1.75284e-08 4.6358957e-09 2.0970565e-08 -198.1715 0 31626 -198.1715 -198.1715 -7.4589251e-09 -1.2382957e-08 -5.5555269e-10 -9.4382651e-09 -198.1715 0 Loop time of 2.56136 on 1 procs for 157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500204 -198.171500204 -198.171500204 Force two-norm initial, final = 9.00067e-06 5.10172e-11 Force max component initial, final = 7.65416e-06 3.97341e-11 Final line search alpha, max atom move = 1 3.97341e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3907 | 2.3907 | 2.3907 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044604 | 0.044604 | 0.044604 | 0.0 | 1.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Other | | 0.1257 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31626 -198.1715 -198.1715 0.00043831499 0.0023947791 0.00023409412 -0.0013139282 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31626 -198.1715 -198.1715 0.00043831499 0.0023947791 0.00023409412 -0.0013139282 -198.1715 0 31700 -198.1715 -198.1715 -2.1549546e-06 -8.3843287e-08 -3.4546654e-06 -2.9263552e-06 -198.1715 0 31800 -198.1715 -198.1715 2.633743e-08 2.5497545e-08 4.7398959e-08 6.1157877e-09 -198.1715 0 31869 -198.1715 -198.1715 -2.8047305e-09 -3.893016e-09 8.072777e-10 -5.3284533e-09 -198.1715 0 Loop time of 3.96938 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149977 -198.17149977 -198.17149977 Force two-norm initial, final = 9.03427e-06 2.13722e-11 Force max component initial, final = 7.68431e-06 1.70978e-11 Final line search alpha, max atom move = 1 1.70978e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6105 | 3.6105 | 3.6105 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068953 | 0.068953 | 0.068953 | 0.0 | 1.74 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.01 Other | | 0.2894 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31869 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31869 -198.1715 -198.1715 0.00043725805 0.0024034555 0.00022871127 -0.0013203926 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31869 -198.1715 -198.1715 0.00043725805 0.0024034555 0.00022871127 -0.0013203926 -198.1715 0 31900 -198.1715 -198.1715 -5.0077977e-06 0.00011627145 0.00013876113 -0.00027005597 -198.1715 0 31919 -198.1715 -198.1715 3.783516e-07 -6.1164526e-05 -3.9396958e-05 0.00010169654 -198.1715 0 Loop time of 0.821541 on 1 procs for 50 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 = -198.17149934 -198.17149934 -198.17149934 Force two-norm initial, final = 9.06638e-06 4.09276e-07 Force max component initial, final = 7.71215e-06 3.26321e-07 Final line search alpha, max atom move = 1 3.26321e-07 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77466 | 0.77466 | 0.77466 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018745 | 0.018745 | 0.018745 | 0.0 | 2.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Other | | 0.02799 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31919 -198.1715 -198.1715 0.00043657763 0.0023509627 0.0001839293 -0.0012251591 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31919 -198.1715 -198.1715 0.00043657763 0.0023509627 0.0001839293 -0.0012251591 -198.1715 0 32000 -198.1715 -198.1715 5.6638167e-05 9.391569e-05 5.959586e-05 1.640295e-05 -198.1715 0 32100 -198.1715 -198.1715 2.2658803e-07 8.5223256e-07 1.3949073e-06 -1.5673757e-06 -198.1715 0 32200 -198.1715 -198.1715 2.2139867e-08 4.8573346e-08 2.563512e-08 -7.7888655e-09 -198.1715 0 32218 -198.1715 -198.1715 9.5353069e-09 7.3253148e-09 8.9766773e-09 1.2303929e-08 -198.1715 0 Loop time of 4.84142 on 1 procs for 299 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498912 -198.171498912 -198.171498912 Force two-norm initial, final = 8.77211e-06 5.67132e-11 Force max component initial, final = 7.54371e-06 3.94805e-11 Final line search alpha, max atom move = 1 3.94805e-11 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4463 | 4.4463 | 4.4463 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075979 | 0.075979 | 0.075979 | 0.0 | 1.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.020969 | 0.020969 | 0.020969 | 0.0 | 0.43 Other | | 0.298 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32218 -198.1715 -198.1715 0.00043514725 0.0024208026 0.00021795094 -0.0013333118 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32218 -198.1715 -198.1715 0.00043514725 0.0024208026 0.00021795094 -0.0013333118 -198.1715 0 32300 -198.1715 -198.1715 1.5481925e-06 1.6420453e-06 1.5202506e-06 1.4822815e-06 -198.1715 0 32400 -198.1715 -198.1715 -7.7235147e-08 -1.5534967e-07 -1.4748439e-07 7.1128622e-08 -198.1715 0 32500 -198.1715 -198.1715 5.5840712e-09 9.0885817e-09 1.6199105e-08 -8.5354736e-09 -198.1715 0 32539 -198.1715 -198.1715 -8.0460729e-09 -6.8970068e-09 -1.1145786e-08 -6.0954257e-09 -198.1715 0 Loop time of 5.22173 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498487 -198.171498487 -198.171498487 Force two-norm initial, final = 9.13073e-06 4.66651e-11 Force max component initial, final = 7.76781e-06 3.57643e-11 Final line search alpha, max atom move = 1 3.57643e-11 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8584 | 4.8584 | 4.8584 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077054 | 0.077054 | 0.077054 | 0.0 | 1.48 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.01 Other | | 0.2855 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32539 -198.1715 -198.1715 0.00043406812 0.0024294563 0.0002125466 -0.0013397986 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32539 -198.1715 -198.1715 0.00043406812 0.0024294563 0.0002125466 -0.0013397986 -198.1715 0 32540 -198.1715 -198.1715 -0.00036950977 -0.00023426362 -0.00065156652 -0.00022269919 -198.1715 0 Loop time of 0.024533 on 1 procs for 1 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 = -198.171498065 -198.171498065 -198.171498065 Force two-norm initial, final = 9.16297e-06 3.10311e-06 Force max component initial, final = 7.79558e-06 2.09073e-06 Final line search alpha, max atom move = 1 2.09073e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024272 | 0.024272 | 0.024272 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0001872 | | | 0.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32540 -198.1715 -198.1715 6.3505438e-05 0.0022038631 -0.00044439006 -0.0015689567 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32540 -198.1715 -198.1715 6.3505438e-05 0.0022038631 -0.00044439006 -0.0015689567 -198.1715 0 32600 -198.17151 -198.17151 -1.1045949 -1.6082979 -2.1356817 0.43019507 -198.17151 0 32700 -198.17151 -198.17151 -0.43503327 -0.69508993 0.080825532 -0.6908354 -198.17151 0 32800 -198.17151 -198.17151 0.16300668 0.067185517 0.36237083 0.059463704 -198.17151 0 32900 -198.17151 -198.17151 -0.0022277741 -0.026756984 0.019755229 0.00031843296 -198.17151 0 33000 -198.17151 -198.17151 -0.00041144121 0.0033309503 0.00082613037 -0.0053914043 -198.17151 0 33100 -198.17151 -198.17151 -1.2210688e-05 -0.00024654716 2.6382712e-05 0.00018353238 -198.17151 0 33200 -198.17151 -198.17151 -7.0515865e-07 7.8107559e-07 -2.3831457e-06 -5.1340588e-07 -198.17151 0 33300 -198.17151 -198.17151 5.0419411e-08 2.9194115e-07 -3.7574985e-07 2.3506693e-07 -198.17151 0 33400 -198.17151 -198.17151 2.7745819e-09 -1.7735747e-09 1.1477633e-08 -1.3803124e-09 -198.17151 0 33500 -198.17151 -198.17151 7.5104365e-13 3.7199924e-11 -2.2711256e-10 1.9216577e-10 -198.17151 0 33511 -198.17151 -198.17151 8.9426101e-10 -4.3763464e-10 1.9166147e-09 1.203803e-09 -198.17151 0 Loop time of 15.9544 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497645 -198.171512553 -198.171512553 Force two-norm initial, final = 9.70776e-06 7.61542e-12 Force max component initial, final = 7.0717e-06 6.15052e-12 Final line search alpha, max atom move = 1 6.15052e-12 Iterations, force evaluations = 971 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.728 | 14.728 | 14.728 | 0.0 | 92.31 Neigh | 0.072295 | 0.072295 | 0.072295 | 0.0 | 0.45 Comm | 0.28572 | 0.28572 | 0.28572 | 0.0 | 1.79 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 0.01 Other | | 0.8658 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33511 -198.17151 -198.17151 6.1815713e-05 -0.00087108501 2.6764172e-05 0.001029768 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33511 -198.17151 -198.17151 6.1815713e-05 -0.00087108501 2.6764172e-05 0.001029768 -198.17151 0 33600 -198.17151 -198.17151 -3.3898144e-09 -1.6098149e-08 -1.5641524e-08 2.157023e-08 -198.17151 0 33700 -198.17151 -198.17151 -1.3563498e-09 -1.1939579e-09 -9.0124271e-10 -1.9738489e-09 -198.17151 0 33800 -198.17151 -198.17151 -3.5640831e-11 -1.0028752e-09 3.6909414e-10 5.2685853e-10 -198.17151 0 33873 -198.17151 -198.17151 1.6913856e-10 4.8099689e-10 -2.6401738e-10 2.9043618e-10 -198.17151 0 Loop time of 5.98781 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512426 -198.171512426 -198.171512426 Force two-norm initial, final = 4.46646e-06 2.26363e-12 Force max component initial, final = 3.30453e-06 1.54352e-12 Final line search alpha, max atom move = 1 1.54352e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4806 | 5.4806 | 5.4806 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 2.28 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.01 Other | | 0.3698 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33873 -198.17151 -198.17151 6.155567e-05 -0.00086891921 2.5423429e-05 0.0010281628 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33873 -198.17151 -198.17151 6.155567e-05 -0.00086891921 2.5423429e-05 0.0010281628 -198.17151 0 33900 -198.17151 -198.17151 3.1052872e-09 3.6936323e-07 -5.061982e-07 1.4615083e-07 -198.17151 0 34000 -198.17151 -198.17151 3.1484136e-08 3.6118395e-09 1.0834913e-07 -1.7508562e-08 -198.17151 0 34100 -198.17151 -198.17151 -8.9952838e-09 -5.520407e-09 -1.4910165e-08 -6.5552796e-09 -198.17151 0 34200 -198.17151 -198.17151 -2.4523596e-09 -8.8057612e-09 -5.4396753e-09 6.8883577e-09 -198.17151 0 34300 -198.17151 -198.17151 -9.4011125e-11 -6.508154e-09 5.4631608e-10 5.6798045e-09 -198.17151 0 34326 -198.17151 -198.17151 -8.9301365e-10 -2.5949253e-10 3.2428767e-10 -2.7438361e-09 -198.17151 0 Loop time of 7.49782 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715123 -198.1715123 -198.1715123 Force two-norm initial, final = 4.45816e-06 1.07605e-11 Force max component initial, final = 3.29938e-06 8.80499e-12 Final line search alpha, max atom move = 1 8.80499e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.967 | 6.967 | 6.967 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.61 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.01 Other | | 0.409 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34326 -198.17151 -198.17151 6.1295295e-05 -0.00086675501 2.4085368e-05 0.0010265555 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34326 -198.17151 -198.17151 6.1295295e-05 -0.00086675501 2.4085368e-05 0.0010265555 -198.17151 0 34400 -198.17151 -198.17151 5.3780431e-05 0.00011970363 1.8824209e-05 2.2813457e-05 -198.17151 0 34500 -198.17151 -198.17151 3.7186048e-07 1.302902e-06 -1.0847878e-06 8.9746719e-07 -198.17151 0 34565 -198.17151 -198.17151 -1.2515668e-06 -1.9921535e-06 -3.3645692e-06 1.6020222e-06 -198.17151 0 Loop time of 3.93392 on 1 procs for 239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512174 -198.171512174 -198.171512174 Force two-norm initial, final = 4.44987e-06 1.42359e-08 Force max component initial, final = 3.29422e-06 1.07969e-08 Final line search alpha, max atom move = 1 1.07969e-08 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6399 | 3.6399 | 3.6399 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069026 | 0.069026 | 0.069026 | 0.0 | 1.75 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.01 Other | | 0.2244 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34565 -198.17151 -198.17151 5.9785353e-05 -0.00086658197 1.9381968e-05 0.0010265561 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34565 -198.17151 -198.17151 5.9785353e-05 -0.00086658197 1.9381968e-05 0.0010265561 -198.17151 0 34600 -198.17151 -198.17151 0.0001116435 0.00013179909 0.00011345075 8.9680656e-05 -198.17151 0 34631 -198.17151 -198.17151 -1.7524906e-07 5.5924655e-07 -6.9729094e-07 -3.8770278e-07 -198.17151 0 Loop time of 1.08367 on 1 procs for 66 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151205 -198.17151205 -198.17151205 Force two-norm initial, final = 4.44912e-06 2.98159e-08 Force max component initial, final = 3.29423e-06 7.81622e-09 Final line search alpha, max atom move = 0.5 3.90811e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97639 | 0.97639 | 0.97639 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043992 | 0.043992 | 0.043992 | 0.0 | 4.06 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Other | | 0.06311 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34631 -198.17151 -198.17151 6.0602331e-05 -0.00086186565 2.0710629e-05 0.001022962 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34631 -198.17151 -198.17151 6.0602331e-05 -0.00086186565 2.0710629e-05 0.001022962 -198.17151 0 34684 -198.17151 -198.17151 -1.2660919e-07 1.372085e-06 5.3076942e-07 -2.282682e-06 -198.17151 0 Loop time of 0.871298 on 1 procs for 53 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511925 -198.171511925 -198.171511925 Force two-norm initial, final = 4.43115e-06 4.9815e-08 Force max component initial, final = 3.28269e-06 1.15163e-08 Final line search alpha, max atom move = 1 1.15163e-08 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86049 | 0.86049 | 0.86049 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002665 | 0.002665 | 0.002665 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Other | | 0.008044 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34684 -198.17151 -198.17151 6.0391651e-05 -0.00085888789 2.0600068e-05 0.0010194628 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34684 -198.17151 -198.17151 6.0391651e-05 -0.00085888789 2.0600068e-05 0.0010194628 -198.17151 0 34700 -198.17151 -198.17151 -8.122746e-06 -1.0364766e-05 -1.0002867e-05 -4.0006049e-06 -198.17151 0 34800 -198.17151 -198.17151 7.6096785e-08 9.270166e-08 9.3300326e-08 4.228837e-08 -198.17151 0 34900 -198.17151 -198.17151 -3.8125625e-09 2.9288262e-09 -1.1076897e-08 -3.2896164e-09 -198.17151 0 34933 -198.17151 -198.17151 1.1686599e-10 -2.8408704e-10 -2.7026918e-10 9.0495419e-10 -198.17151 0 Loop time of 4.11328 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511802 -198.171511802 -198.171511802 Force two-norm initial, final = 4.41726e-06 5.67596e-12 Force max component initial, final = 3.27146e-06 2.904e-12 Final line search alpha, max atom move = 1 2.904e-12 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8496 | 3.8496 | 3.8496 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 0.70 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Other | | 0.2341 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34933 -198.17151 -198.17151 6.0259067e-05 -0.00085809532 1.8730455e-05 0.0010201421 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34933 -198.17151 -198.17151 6.0259067e-05 -0.00085809532 1.8730455e-05 0.0010201421 -198.17151 0 35000 -198.17151 -198.17151 -5.1712386e-05 -5.0926291e-05 -5.0781051e-05 -5.3429817e-05 -198.17151 0 35100 -198.17151 -198.17151 2.0852156e-09 -2.69642e-09 1.1651509e-09 7.786916e-09 -198.17151 0 35200 -198.17151 -198.17151 -4.7858105e-10 5.488487e-10 -7.810946e-10 -1.2034972e-09 -198.17151 0 35300 -198.17151 -198.17151 8.3417027e-10 -3.063853e-10 1.7025247e-09 1.1063714e-09 -198.17151 0 35355 -198.17151 -198.17151 -4.0255713e-11 -4.5620108e-10 6.7491939e-10 -3.3948545e-10 -198.17151 0 Loop time of 6.9611 on 1 procs for 422 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511679 -198.171511679 -198.171511679 Force two-norm initial, final = 4.41679e-06 3.09328e-12 Force max component initial, final = 3.27364e-06 2.16582e-12 Final line search alpha, max atom move = 1 2.16582e-12 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4618 | 6.4618 | 6.4618 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 1.48 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.017218 | 0.017218 | 0.017218 | 0.0 | 0.25 Other | | 0.379 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35355 -198.17151 -198.17151 5.9999597e-05 -0.0008559306 1.7392818e-05 0.0010185366 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35355 -198.17151 -198.17151 5.9999597e-05 -0.0008559306 1.7392818e-05 0.0010185366 -198.17151 0 35400 -198.17151 -198.17151 5.0257471e-05 4.8339969e-06 1.1473128e-05 0.00013446529 -198.17151 0 35500 -198.17151 -198.17151 -3.9312268e-07 1.4987707e-06 -1.1224688e-06 -1.55567e-06 -198.17151 0 35515 -198.17151 -198.17151 8.9807483e-07 -3.0584537e-07 8.4594824e-07 2.1541216e-06 -198.17151 0 Loop time of 2.66192 on 1 procs for 160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511557 -198.171511557 -198.171511557 Force two-norm initial, final = 4.40853e-06 7.88318e-09 Force max component initial, final = 3.26849e-06 6.91259e-09 Final line search alpha, max atom move = 1 6.91259e-09 Iterations, force evaluations = 160 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5267 | 2.5267 | 2.5267 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080688 | 0.0080688 | 0.0080688 | 0.0 | 0.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Other | | 0.1267 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35515 -198.17151 -198.17151 6.0638397e-05 -0.00085407107 1.689948e-05 0.0010190868 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35515 -198.17151 -198.17151 6.0638397e-05 -0.00085407107 1.689948e-05 0.0010190868 -198.17151 0 35600 -198.17151 -198.17151 9.9339333e-08 9.4836295e-08 7.5704181e-08 1.2747752e-07 -198.17151 0 35700 -198.17151 -198.17151 2.1099555e-08 3.747e-08 3.2127154e-08 -6.2984882e-09 -198.17151 0 35778 -198.17151 -198.17151 4.4678949e-10 8.2504712e-10 -3.969556e-10 9.1227695e-10 -198.17151 0 Loop time of 4.33042 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511435 -198.171511435 -198.171511435 Force two-norm initial, final = 4.40598e-06 4.98154e-12 Force max component initial, final = 3.27026e-06 2.9275e-12 Final line search alpha, max atom move = 1 2.9275e-12 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0433 | 4.0433 | 4.0433 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074391 | 0.074391 | 0.074391 | 0.0 | 1.72 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.01 Other | | 0.2121 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35778 -198.17151 -198.17151 5.9481463e-05 -0.00085159949 1.4714569e-05 0.0010153293 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35778 -198.17151 -198.17151 5.9481463e-05 -0.00085159949 1.4714569e-05 0.0010153293 -198.17151 0 35800 -198.17151 -198.17151 4.7370357e-08 2.5716387e-06 -2.1350771e-06 -2.9445054e-07 -198.17151 0 35900 -198.17151 -198.17151 -5.7411413e-09 4.4326341e-08 -7.3983701e-08 1.2433936e-08 -198.17151 0 35982 -198.17151 -198.17151 -9.9435992e-10 -7.5639438e-09 -1.5994567e-09 6.1803208e-09 -198.17151 0 Loop time of 3.35304 on 1 procs for 204 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 = -198.171511314 -198.171511314 -198.171511314 Force two-norm initial, final = 4.39203e-06 3.39835e-11 Force max component initial, final = 3.2582e-06 2.42728e-11 Final line search alpha, max atom move = 1 2.42728e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1726 | 3.1726 | 3.1726 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050916 | 0.050916 | 0.050916 | 0.0 | 1.52 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.01 Other | | 0.129 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35982 -198.17151 -198.17151 5.922068e-05 -0.00084944292 1.3374735e-05 0.0010137302 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35982 -198.17151 -198.17151 5.922068e-05 -0.00084944292 1.3374735e-05 0.0010137302 -198.17151 0 36000 -198.17151 -198.17151 2.5037866e-08 -1.0634703e-05 1.1378183e-05 -6.6836602e-07 -198.17151 0 36022 -198.17151 -198.17151 -4.1856798e-08 -1.0880599e-07 8.6212985e-08 -1.0297739e-07 -198.17151 0 Loop time of 0.655069 on 1 procs for 40 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511194 -198.171511194 -198.171511194 Force two-norm initial, final = 4.38382e-06 5.5189e-08 Force max component initial, final = 3.25307e-06 1.54994e-08 Final line search alpha, max atom move = 0.5 7.74972e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61403 | 0.61403 | 0.61403 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Other | | 0.0388 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36022 -198.17151 -198.17151 5.8920505e-05 -0.00084737929 1.2123983e-05 0.0010120168 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36022 -198.17151 -198.17151 5.8920505e-05 -0.00084737929 1.2123983e-05 0.0010120168 -198.17151 0 36100 -198.17151 -198.17151 2.2447907e-09 -9.2483431e-09 -4.3722844e-09 2.0355e-08 -198.17151 0 36200 -198.17151 -198.17151 -7.9504619e-08 9.1059871e-09 -1.6197739e-08 -2.3142211e-07 -198.17151 0 36300 -198.17151 -198.17151 1.8643896e-09 2.243035e-09 6.6267473e-10 2.687459e-09 -198.17151 0 36345 -198.17151 -198.17151 1.8434447e-10 5.1728065e-10 -1.6450265e-10 2.0025543e-10 -198.17151 0 Loop time of 5.30898 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511075 -198.171511075 -198.171511075 Force two-norm initial, final = 4.37592e-06 2.65768e-12 Force max component initial, final = 3.24757e-06 1.65996e-12 Final line search alpha, max atom move = 1 1.65996e-12 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9569 | 4.9569 | 4.9569 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089329 | 0.089329 | 0.089329 | 0.0 | 1.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.01 Other | | 0.262 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36345 -198.17151 -198.17151 5.8703234e-05 -0.00084510498 1.069902e-05 0.0010105157 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36345 -198.17151 -198.17151 5.8703234e-05 -0.00084510498 1.069902e-05 0.0010105157 -198.17151 0 36400 -198.17151 -198.17151 2.0234197e-07 -2.8844693e-06 -2.5663997e-06 6.0578949e-06 -198.17151 0 36466 -198.17151 -198.17151 -3.6001017e-08 -1.4806448e-08 -5.3332861e-08 -3.9863743e-08 -198.17151 0 Loop time of 1.97686 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510956 -198.171510956 -198.171510956 Force two-norm initial, final = 4.36733e-06 2.25308e-10 Force max component initial, final = 3.24275e-06 1.71146e-10 Final line search alpha, max atom move = 1 1.71146e-10 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 1.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Other | | 0.07563 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36466 -198.17151 -198.17151 5.8407735e-05 -0.00084295538 9.3072345e-06 0.0010088714 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36466 -198.17151 -198.17151 5.8407735e-05 -0.00084295538 9.3072345e-06 0.0010088714 -198.17151 0 36500 -198.17151 -198.17151 4.9319746e-07 -1.8617046e-06 -1.0131489e-06 4.3544459e-06 -198.17151 0 36588 -198.17151 -198.17151 1.7130052e-08 -7.1153936e-09 5.3979423e-08 4.5261275e-09 -198.17151 0 Loop time of 1.9801 on 1 procs for 122 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510838 -198.171510838 -198.171510838 Force two-norm initial, final = 4.35904e-06 1.84858e-10 Force max component initial, final = 3.23748e-06 1.7322e-10 Final line search alpha, max atom move = 1 1.7322e-10 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061266 | 0.0061266 | 0.0061266 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Other | | 0.07554 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36588 -198.17151 -198.17151 5.8201528e-05 -0.00084078279 8.0759521e-06 0.0010073114 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36588 -198.17151 -198.17151 5.8201528e-05 -0.00084078279 8.0759521e-06 0.0010073114 -198.17151 0 36600 -198.17151 -198.17151 3.0059254e-06 0.0002320211 -0.00023734865 1.4345327e-05 -198.17151 0 36655 -198.17151 -198.17151 2.3057685e-06 2.3785377e-06 2.3740881e-06 2.1646797e-06 -198.17151 0 Loop time of 1.1294 on 1 procs for 67 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151072 -198.17151072 -198.17151072 Force two-norm initial, final = 4.35092e-06 3.28961e-08 Force max component initial, final = 3.23247e-06 8.09675e-09 Final line search alpha, max atom move = 0.5 4.04837e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034382 | 0.0034382 | 0.0034382 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Other | | 0.01024 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36655 -198.17151 -198.17151 6.0230847e-05 -0.00083623221 9.0574713e-06 0.0010078673 -198.17151 0 Loop time of 2.00272e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.003e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36655 -198.17151 -198.17151 6.0230847e-05 -0.00083623221 9.0574713e-06 0.0010078673 -198.17151 0 36694 -198.17151 -198.17151 -1.1839674e-06 -8.6667164e-07 3.4805863e-07 -3.0332891e-06 -198.17151 0 Loop time of 0.635708 on 1 procs for 39 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510604 -198.171510604 -198.171510604 Force two-norm initial, final = 4.34308e-06 6.45737e-08 Force max component initial, final = 3.23425e-06 1.85342e-08 Final line search alpha, max atom move = 1 1.85342e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58704 | 0.58704 | 0.58704 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Other | | 0.04662 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36694 -198.17151 -198.17151 5.64818e-05 -0.00083731251 5.6928968e-06 0.001001065 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36694 -198.17151 -198.17151 5.64818e-05 -0.00083731251 5.6928968e-06 0.001001065 -198.17151 0 36700 -198.17151 -198.17151 -0.00011477754 -6.7237059e-05 -0.00013157953 -0.00014551603 -198.17151 0 36761 -198.17151 -198.17151 1.7231658e-08 -8.0749321e-07 1.7472895e-06 -8.8810128e-07 -198.17151 0 Loop time of 1.08377 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510487 -198.171510487 -198.171510487 Force two-norm initial, final = 4.3295e-06 3.55753e-08 Force max component initial, final = 3.21243e-06 9.26142e-09 Final line search alpha, max atom move = 0.5 4.63071e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033298 | 0.0033298 | 0.0033298 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Other | | 0.07161 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36761 -198.17151 -198.17151 5.7423659e-05 -0.00083508837 5.7535131e-06 0.0010016058 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36761 -198.17151 -198.17151 5.7423659e-05 -0.00083508837 5.7535131e-06 0.0010016058 -198.17151 0 36800 -198.17151 -198.17151 1.6535344e-05 1.4825086e-05 1.5172463e-05 1.9608483e-05 -198.17151 0 36900 -198.17151 -198.17151 -2.9223835e-07 -2.1911449e-07 -2.4500915e-07 -4.1259141e-07 -198.17151 0 37000 -198.17151 -198.17151 5.8337332e-08 1.2662019e-08 1.0120899e-07 6.1140988e-08 -198.17151 0 37100 -198.17151 -198.17151 -6.575015e-09 1.1375201e-08 -9.1368917e-09 -2.1963354e-08 -198.17151 0 37193 -198.17151 -198.17151 -8.801273e-10 -1.0177444e-09 -5.4720695e-11 -1.5679168e-09 -198.17151 0 Loop time of 7.0668 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510372 -198.171510372 -198.171510372 Force two-norm initial, final = 4.32563e-06 8.17513e-12 Force max component initial, final = 3.21416e-06 5.03146e-12 Final line search alpha, max atom move = 1 5.03146e-12 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6845 | 6.6845 | 6.6845 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074661 | 0.074661 | 0.074661 | 0.0 | 1.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.01 Other | | 0.3066 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37193 -198.17151 -198.17151 5.7146262e-05 -0.0008321169 2.6675972e-06 0.0010008881 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37193 -198.17151 -198.17151 5.7146262e-05 -0.0008321169 2.6675972e-06 0.0010008881 -198.17151 0 37200 -198.17151 -198.17151 0.00010327178 0.00053876688 -0.00014514011 -8.3811435e-05 -198.17151 0 37207 -198.17151 -198.17151 -2.8808888e-07 4.6838023e-05 5.8206278e-05 -0.00010590857 -198.17151 0 Loop time of 0.256918 on 1 procs for 14 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510257 -198.171510257 -198.171510257 Force two-norm initial, final = 4.3181e-06 4.40544e-07 Force max component initial, final = 3.21186e-06 3.39861e-07 Final line search alpha, max atom move = 1 3.39861e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23357 | 0.23357 | 0.23357 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Other | | 0.02259 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37207 -198.17151 -198.17151 5.6599741e-05 -0.00078311309 5.9535394e-05 0.00089337692 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37207 -198.17151 -198.17151 5.6599741e-05 -0.00078311309 5.9535394e-05 0.00089337692 -198.17151 0 37269 -198.17151 -198.17151 1.4816342e-06 2.0187582e-06 4.0016298e-06 -1.5754856e-06 -198.17151 0 Loop time of 1.0354 on 1 procs for 62 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510143 -198.171510143 -198.171510143 Force two-norm initial, final = 3.97336e-06 5.83997e-08 Force max component initial, final = 2.86685e-06 1.78056e-08 Final line search alpha, max atom move = 1 1.78056e-08 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94497 | 0.94497 | 0.94497 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Other | | 0.06678 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37269 -198.17151 -198.17151 5.8110109e-05 -0.00082576731 3.9920866e-06 0.00099610555 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37269 -198.17151 -198.17151 5.8110109e-05 -0.00082576731 3.9920866e-06 0.00099610555 -198.17151 0 37300 -198.17151 -198.17151 -0.00010029359 -6.9089698e-05 -0.00010081867 -0.0001309724 -198.17151 0 37366 -198.17151 -198.17151 5.5385243e-09 -4.3975429e-08 5.4674322e-08 5.9166805e-09 -198.17151 0 Loop time of 1.59481 on 1 procs for 97 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151003 -198.17151003 -198.17151003 Force two-norm initial, final = 4.29463e-06 2.50284e-10 Force max component initial, final = 3.19651e-06 1.7545e-10 Final line search alpha, max atom move = 1 1.7545e-10 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045642 | 0.045642 | 0.045642 | 0.0 | 2.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Other | | 0.07582 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37366 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37366 -198.17151 -198.17151 5.6374669e-05 -0.00082566507 -1.2935063e-06 0.00099608258 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37366 -198.17151 -198.17151 5.6374669e-05 -0.00082566507 -1.2935063e-06 0.00099608258 -198.17151 0 37400 -198.17151 -198.17151 -4.245074e-06 -4.5574228e-06 -1.2005235e-05 3.8274356e-06 -198.17151 0 37500 -198.17151 -198.17151 1.7698367e-08 3.066991e-08 1.3993146e-07 -1.1750627e-07 -198.17151 0 37522 -198.17151 -198.17151 -1.4023925e-08 -8.5521505e-08 -3.4786226e-08 7.8235957e-08 -198.17151 0 Loop time of 2.52242 on 1 procs for 156 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509917 -198.171509917 -198.171509917 Force two-norm initial, final = 4.29367e-06 3.90118e-10 Force max component initial, final = 3.19644e-06 2.74439e-10 Final line search alpha, max atom move = 1 2.74439e-10 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3601 | 2.3601 | 2.3601 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068884 | 0.068884 | 0.068884 | 0.0 | 2.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Other | | 0.09309 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37522 -198.17151 -198.17151 5.6095761e-05 -0.00082354173 -2.7215576e-06 0.00099455057 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37522 -198.17151 -198.17151 5.6095761e-05 -0.00082354173 -2.7215576e-06 0.00099455057 -198.17151 0 37600 -198.17151 -198.17151 1.7115099e-06 1.6833259e-06 1.7986413e-06 1.6525627e-06 -198.17151 0 37700 -198.17151 -198.17151 -7.3807813e-09 3.1480106e-08 3.8964977e-09 -5.7518947e-08 -198.17151 0 37786 -198.17151 -198.17151 -7.7308862e-10 5.8352011e-10 -2.320061e-09 -5.8272491e-10 -198.17151 0 Loop time of 4.29228 on 1 procs for 264 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509805 -198.171509805 -198.171509805 Force two-norm initial, final = 4.28576e-06 1.49808e-11 Force max component initial, final = 3.19152e-06 7.44509e-12 Final line search alpha, max atom move = 1 7.44509e-12 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0061 | 4.0061 | 4.0061 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090616 | 0.090616 | 0.090616 | 0.0 | 2.11 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.01 Other | | 0.1949 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37786 -198.17151 -198.17151 5.5849699e-05 -0.00082129067 -4.0276997e-06 0.00099286747 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37786 -198.17151 -198.17151 5.5849699e-05 -0.00082129067 -4.0276997e-06 0.00099286747 -198.17151 0 37800 -198.17151 -198.17151 -1.7295039e-05 0.00012830624 0.00010588263 -0.00028607399 -198.17151 0 37826 -198.17151 -198.17151 -1.2425413e-05 2.4908968e-05 -5.0528878e-05 -1.1656328e-05 -198.17151 0 Loop time of 0.663361 on 1 procs for 40 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 = -198.171509693 -198.171509693 -198.171509693 Force two-norm initial, final = 4.27724e-06 1.97137e-07 Force max component initial, final = 3.18612e-06 1.62148e-07 Final line search alpha, max atom move = 1 1.62148e-07 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59401 | 0.59401 | 0.59401 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 3.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.04683 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37826 -198.17151 -198.17151 4.3165736e-05 -0.00079421739 -5.5892801e-05 0.0009796074 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37826 -198.17151 -198.17151 4.3165736e-05 -0.00079421739 -5.5892801e-05 0.0009796074 -198.17151 0 37900 -198.17151 -198.17151 -5.9342706e-06 6.379336e-06 -1.7770663e-05 -6.4114844e-06 -198.17151 0 38000 -198.17151 -198.17151 1.0471558e-08 -2.1556099e-08 3.9985596e-08 1.2985178e-08 -198.17151 0 38100 -198.17151 -198.17151 9.4658502e-12 -1.9613693e-09 7.1822358e-10 1.2715433e-09 -198.17151 0 38108 -198.17151 -198.17151 -2.7770476e-10 -9.2491116e-11 -6.6062971e-10 -7.999346e-11 -198.17151 0 Loop time of 4.58898 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509583 -198.171509583 -198.171509583 Force two-norm initial, final = 4.19653e-06 2.26626e-12 Force max component initial, final = 3.14357e-06 2.11997e-12 Final line search alpha, max atom move = 1 2.11997e-12 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2423 | 4.2423 | 4.2423 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075059 | 0.075059 | 0.075059 | 0.0 | 1.64 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.01 Other | | 0.2709 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38108 -198.17151 -198.17151 5.5331556e-05 -0.00081696143 -6.7032643e-06 0.00098965936 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38108 -198.17151 -198.17151 5.5331556e-05 -0.00081696143 -6.7032643e-06 0.00098965936 -198.17151 0 38152 -198.17151 -198.17151 -2.629341e-05 2.7639373e-05 -5.9834593e-05 -4.6685009e-05 -198.17151 0 Loop time of 0.727224 on 1 procs for 44 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509473 -198.171509473 -198.171509473 Force two-norm initial, final = 4.26095e-06 2.65968e-07 Force max component initial, final = 3.17582e-06 1.9201e-07 Final line search alpha, max atom move = 1 1.9201e-07 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67724 | 0.67724 | 0.67724 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Other | | 0.04764 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38152 -198.17151 -198.17151 2.8779075e-05 -0.0007871571 -6.7875741e-05 0.00094137006 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38152 -198.17151 -198.17151 2.8779075e-05 -0.0007871571 -6.7875741e-05 0.00094137006 -198.17151 0 38180 -198.17151 -198.17151 5.9655975e-05 -0.00013944569 0.00026294986 5.5463755e-05 -198.17151 0 Loop time of 0.471197 on 1 procs for 28 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509363 -198.171509363 -198.171509363 Force two-norm initial, final = 4.09308e-06 9.75113e-07 Force max component initial, final = 3.02086e-06 8.43808e-07 Final line search alpha, max atom move = 1 8.43808e-07 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42452 | 0.42452 | 0.42452 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Other | | 0.04515 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38180 -198.17151 -198.17151 0.00011446914 -0.00095207726 0.00025357014 0.0010419146 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38180 -198.17151 -198.17151 0.00011446914 -0.00095207726 0.00025357014 0.0010419146 -198.17151 0 38200 -198.17151 -198.17151 1.7976519e-05 1.1860566e-05 1.2655916e-05 2.9413075e-05 -198.17151 0 38300 -198.17151 -198.17151 -1.6554288e-09 3.3523952e-09 1.4669272e-09 -9.7856088e-09 -198.17151 0 38400 -198.17151 -198.17151 -1.8768153e-09 -1.4779387e-09 -2.2235827e-09 -1.9289245e-09 -198.17151 0 38416 -198.17151 -198.17151 -1.4964093e-08 -2.1295352e-09 -2.9431408e-08 -1.3331337e-08 -198.17151 0 Loop time of 3.88729 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509255 -198.171509255 -198.171509255 Force two-norm initial, final = 4.73076e-06 1.05208e-10 Force max component initial, final = 3.34351e-06 9.44456e-11 Final line search alpha, max atom move = 1 9.44456e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5655 | 3.5655 | 3.5655 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072891 | 0.072891 | 0.072891 | 0.0 | 1.88 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.01 Other | | 0.2483 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38416 -198.17151 -198.17151 5.453886e-05 -0.00081046866 -1.0747794e-05 0.00098483303 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38416 -198.17151 -198.17151 5.453886e-05 -0.00081046866 -1.0747794e-05 0.00098483303 -198.17151 0 38500 -198.17151 -198.17151 6.1777025e-08 1.9476998e-08 3.5287227e-08 1.3056685e-07 -198.17151 0 38600 -198.17151 -198.17151 -1.5098331e-09 5.370773e-10 -2.8193007e-09 -2.2472758e-09 -198.17151 0 38700 -198.17151 -198.17151 -3.6891254e-10 -1.1005545e-09 2.9404257e-09 -2.9466088e-09 -198.17151 0 38716 -198.17151 -198.17151 -1.9987924e-09 -1.5642605e-09 -7.0263176e-09 2.594201e-09 -198.17151 0 Loop time of 4.9216 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509147 -198.171509147 -198.171509147 Force two-norm initial, final = 4.23652e-06 2.79898e-11 Force max component initial, final = 3.16034e-06 2.25475e-11 Final line search alpha, max atom move = 1 2.25475e-11 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6317 | 4.6317 | 4.6317 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071928 | 0.071928 | 0.071928 | 0.0 | 1.46 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.01 Other | | 0.2173 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38716 -198.17151 -198.17151 5.4292476e-05 -0.00080830317 -1.2063998e-05 0.0009832446 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38716 -198.17151 -198.17151 5.4292476e-05 -0.00080830317 -1.2063998e-05 0.0009832446 -198.17151 0 38783 -198.17151 -198.17151 -8.8924249e-07 -1.4442795e-06 -1.4614217e-06 2.379738e-07 -198.17151 0 Loop time of 1.10794 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509039 -198.171509039 -198.171509039 Force two-norm initial, final = 4.22844e-06 3.10911e-08 Force max component initial, final = 3.15524e-06 8.16546e-09 Final line search alpha, max atom move = 0.5 4.08273e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Other | | 0.06745 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38783 -198.17151 -198.17151 5.314593e-05 -0.00080758091 -1.4856974e-05 0.00098187567 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38783 -198.17151 -198.17151 5.314593e-05 -0.00080758091 -1.4856974e-05 0.00098187567 -198.17151 0 38800 -198.17151 -198.17151 2.5492674e-08 2.8326049e-05 -2.7004411e-05 -1.2451593e-06 -198.17151 0 38900 -198.17151 -198.17151 -1.518781e-09 6.0298577e-08 -9.7164785e-08 3.2309865e-08 -198.17151 0 39000 -198.17151 -198.17151 3.69215e-10 4.6718937e-10 9.4229485e-11 5.4622614e-10 -198.17151 0 39010 -198.17151 -198.17151 -1.9163478e-10 -2.4797217e-10 -9.6702635e-11 -2.3022954e-10 -198.17151 0 Loop time of 3.70369 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508933 -198.171508933 -198.171508933 Force two-norm initial, final = 4.22363e-06 1.8782e-12 Force max component initial, final = 3.15085e-06 7.95745e-13 Final line search alpha, max atom move = 1 7.95745e-13 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3879 | 3.3879 | 3.3879 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 0.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.01 Other | | 0.2834 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39010 -198.17151 -198.17151 5.377566e-05 -0.00080397196 -1.4734205e-05 0.00098003314 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39010 -198.17151 -198.17151 5.377566e-05 -0.00080397196 -1.4734205e-05 0.00098003314 -198.17151 0 39100 -198.17151 -198.17151 1.1050612e-05 2.6577694e-05 2.0547155e-05 -1.3973011e-05 -198.17151 0 39200 -198.17151 -198.17151 -3.165431e-06 -1.701706e-06 -9.9468147e-06 2.1522276e-06 -198.17151 0 39300 -198.17151 -198.17151 5.9401457e-06 1.9599721e-06 1.3083074e-05 2.7773915e-06 -198.17151 0 39400 -198.17151 -198.17151 3.3086483e-07 3.1234335e-07 3.2119285e-07 3.590583e-07 -198.17151 0 39450 -198.17151 -198.17151 -4.8901963e-09 -5.0602008e-08 7.4379696e-08 -3.8448276e-08 -198.17151 0 Loop time of 7.18908 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508826 -198.171508826 -198.171508826 Force two-norm initial, final = 4.21222e-06 3.14741e-10 Force max component initial, final = 3.14493e-06 2.38685e-10 Final line search alpha, max atom move = 1 2.38685e-10 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6385 | 6.6385 | 6.6385 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 1.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.01 Other | | 0.4136 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39450 -198.17151 -198.17151 5.3511592e-05 -0.0008018574 -1.5998344e-05 0.00097839052 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39450 -198.17151 -198.17151 5.3511592e-05 -0.0008018574 -1.5998344e-05 0.00097839052 -198.17151 0 39500 -198.17151 -198.17151 6.8710017e-07 -4.7516721e-05 -4.8120031e-05 9.7698052e-05 -198.17151 0 39600 -198.17151 -198.17151 -4.1332776e-06 -7.1865448e-06 -3.8648809e-06 -1.3484073e-06 -198.17151 0 39700 -198.17151 -198.17151 6.0728309e-07 5.6015476e-07 6.4439327e-07 6.1730124e-07 -198.17151 0 39800 -198.17151 -198.17151 2.5171779e-07 1.5932827e-06 1.3599284e-07 -9.7412216e-07 -198.17151 0 39900 -198.17151 -198.17151 -3.4438701e-08 -8.2502359e-09 -1.0099845e-08 -8.4966021e-08 -198.17151 0 39939 -198.17151 -198.17151 -1.7500523e-08 -3.33366e-08 7.2024432e-09 -2.6367411e-08 -198.17151 0 Loop time of 8.07241 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508721 -198.171508721 -198.171508721 Force two-norm initial, final = 4.20413e-06 1.3852e-10 Force max component initial, final = 3.13966e-06 1.06977e-10 Final line search alpha, max atom move = 1 1.06977e-10 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5472 | 7.5472 | 7.5472 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12231 | 0.12231 | 0.12231 | 0.0 | 1.52 Output | 0.020533 | 0.020533 | 0.020533 | 0.0 | 0.25 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.01 Other | | 0.3813 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39939 -198.17151 -198.17151 5.3239643e-05 -0.00079967519 -1.7404167e-05 0.00097679829 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39939 -198.17151 -198.17151 5.3239643e-05 -0.00079967519 -1.7404167e-05 0.00097679829 -198.17151 0 39979 -198.17151 -198.17151 -1.0166407e-07 -2.1500892e-07 -6.4549386e-09 -8.3528346e-08 -198.17151 0 Loop time of 0.659252 on 1 procs for 40 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 = -198.171508617 -198.171508617 -198.171508617 Force two-norm initial, final = 4.19603e-06 5.49577e-08 Force max component initial, final = 3.13455e-06 1.5527e-08 Final line search alpha, max atom move = 0.5 7.76351e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54919 | 0.54919 | 0.54919 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042741 | 0.042741 | 0.042741 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Other | | 0.06725 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39979 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39979 -198.17151 -198.17151 5.2896196e-05 -0.0007976919 -1.8756339e-05 0.00097513682 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39979 -198.17151 -198.17151 5.2896196e-05 -0.0007976919 -1.8756339e-05 0.00097513682 -198.17151 0 40000 -198.17151 -198.17151 -1.3621396e-05 -1.1140814e-05 -1.1934536e-05 -1.7788838e-05 -198.17151 0 40100 -198.17151 -198.17151 -2.8294351e-10 -1.4041455e-09 7.5210116e-10 -1.9678619e-10 -198.17151 0 40200 -198.17151 -198.17151 -6.2695678e-09 -1.3535646e-08 -7.3069124e-09 2.033855e-09 -198.17151 0 40300 -198.17151 -198.17151 6.9123837e-11 -6.9347055e-10 -1.1718903e-09 2.0727323e-09 -198.17151 0 40400 -198.17151 -198.17151 3.7021e-09 -5.4950029e-10 5.8582568e-09 5.7975436e-09 -198.17151 0 40500 -198.17151 -198.17151 -1.0795734e-09 3.2199344e-11 -1.0469872e-09 -2.2239324e-09 -198.17151 0 40600 -198.17151 -198.17151 -1.3962417e-09 -1.8988319e-10 -2.4233101e-09 -1.575532e-09 -198.17151 0 40700 -198.17151 -198.17151 8.997721e-10 7.4857881e-10 1.0969384e-09 8.5379908e-10 -198.17151 0 40741 -198.17151 -198.17151 1.2402263e-10 1.5357561e-10 1.4314273e-10 7.5349545e-11 -198.17151 0 Loop time of 12.4874 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508513 -198.171508513 -198.171508513 Force two-norm initial, final = 4.18857e-06 1.58461e-12 Force max component initial, final = 3.12922e-06 4.92825e-13 Final line search alpha, max atom move = 1 4.92825e-13 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15628 | 0.15628 | 0.15628 | 0.0 | 1.25 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 0.7604 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40741 -198.17151 -198.17151 5.2738618e-05 -0.00079531177 -2.0088376e-05 0.000973616 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40741 -198.17151 -198.17151 5.2738618e-05 -0.00079531177 -2.0088376e-05 0.000973616 -198.17151 0 40800 -198.17151 -198.17151 2.4946215e-05 0.00011185253 -6.6107992e-05 2.9094104e-05 -198.17151 0 40900 -198.17151 -198.17151 -8.9926939e-09 -1.1063763e-08 7.6944348e-09 -2.3608753e-08 -198.17151 0 41000 -198.17151 -198.17151 3.2867271e-09 2.5928692e-09 3.8151632e-09 3.4521489e-09 -198.17151 0 41100 -198.17151 -198.17151 5.8440456e-11 6.7593949e-10 4.5581659e-11 -5.4619978e-10 -198.17151 0 41171 -198.17151 -198.17151 1.1908998e-09 9.5436396e-10 1.0983228e-09 1.5200125e-09 -198.17151 0 Loop time of 7.0576 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 = -198.171508409 -198.171508409 -198.171508409 Force two-norm initial, final = 4.17987e-06 6.80155e-12 Force max component initial, final = 3.12434e-06 4.87773e-12 Final line search alpha, max atom move = 1 4.87773e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5571 | 6.5571 | 6.5571 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20089 | 0.20089 | 0.20089 | 0.0 | 2.85 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.2985 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41171 -198.17151 -198.17151 5.2480358e-05 -0.00079314605 -2.1426003e-05 0.00097201313 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41171 -198.17151 -198.17151 5.2480358e-05 -0.00079314605 -2.1426003e-05 0.00097201313 -198.17151 0 41200 -198.17151 -198.17151 -6.3791592e-06 -1.8168858e-05 -1.1785768e-05 1.0817149e-05 -198.17151 0 41243 -198.17151 -198.17151 -2.0518987e-06 -2.1285927e-06 -1.7992207e-06 -2.2278827e-06 -198.17151 0 Loop time of 1.19212 on 1 procs for 72 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508307 -198.171508307 -198.171508307 Force two-norm initial, final = 4.1718e-06 3.72284e-08 Force max component initial, final = 3.1192e-06 1.06852e-08 Final line search alpha, max atom move = 0.5 5.34261e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 2.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Other | | 0.03142 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41243 -198.17151 -198.17151 5.0167918e-05 -0.00079311059 -2.4564956e-05 0.0009681793 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41243 -198.17151 -198.17151 5.0167918e-05 -0.00079311059 -2.4564956e-05 0.0009681793 -198.17151 0 41300 -198.17151 -198.17151 -8.8893396e-08 -1.5814601e-07 7.032311e-09 -1.1556648e-07 -198.17151 0 41303 -198.17151 -198.17151 3.5388165e-07 -3.4155935e-06 2.5878888e-06 1.8893496e-06 -198.17151 0 Loop time of 0.981907 on 1 procs for 60 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508205 -198.171508205 -198.171508205 Force two-norm initial, final = 4.1586e-06 4.16779e-08 Force max component initial, final = 3.10689e-06 1.09607e-08 Final line search alpha, max atom move = 1 1.09607e-08 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93286 | 0.93286 | 0.93286 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030489 | 0.0030489 | 0.0030489 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Other | | 0.04584 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41303 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41303 -198.17151 -198.17151 5.2314353e-05 -0.00079223271 -2.1516433e-05 0.0009706922 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41303 -198.17151 -198.17151 5.2314353e-05 -0.00079223271 -2.1516433e-05 0.0009706922 -198.17151 0 41374 -198.17151 -198.17151 -3.8176203e-07 -1.7249167e-06 9.4798291e-07 -3.6835226e-07 -198.17151 0 Loop time of 1.17304 on 1 procs for 71 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508103 -198.171508103 -198.171508103 Force two-norm initial, final = 4.1666e-06 2.87358e-08 Force max component initial, final = 3.11496e-06 7.64139e-09 Final line search alpha, max atom move = 0.5 3.82069e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044185 | 0.044185 | 0.044185 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Other | | 0.05166 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41374 -198.17151 -198.17151 5.1319391e-05 -0.00078837705 -2.4494941e-05 0.00096683016 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41374 -198.17151 -198.17151 5.1319391e-05 -0.00078837705 -2.4494941e-05 0.00096683016 -198.17151 0 41400 -198.17151 -198.17151 7.291759e-06 1.3410576e-06 -5.0368052e-07 2.10379e-05 -198.17151 0 41500 -198.17151 -198.17151 1.6235203e-08 -1.3218417e-08 -3.2332668e-08 9.4256695e-08 -198.17151 0 41600 -198.17151 -198.17151 4.7536459e-10 6.0223352e-09 -6.7268863e-09 2.1306448e-09 -198.17151 0 41700 -198.17151 -198.17151 -1.0110927e-09 -1.0400475e-10 -1.5163135e-09 -1.4129598e-09 -198.17151 0 41749 -198.17151 -198.17151 1.76176e-09 2.0870637e-09 9.3631009e-10 2.2619061e-09 -198.17151 0 Loop time of 6.17441 on 1 procs for 375 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508003 -198.171508003 -198.171508003 Force two-norm initial, final = 4.1468e-06 1.0365e-11 Force max component initial, final = 3.10257e-06 7.25847e-12 Final line search alpha, max atom move = 1 7.25847e-12 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6693 | 5.6693 | 5.6693 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17745 | 0.17745 | 0.17745 | 0.0 | 2.87 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.021177 | 0.021177 | 0.021177 | 0.0 | 0.34 Other | | 0.3063 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41749 -198.17151 -198.17151 5.1443561e-05 -0.0007844851 -2.6780602e-05 0.00096559638 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41749 -198.17151 -198.17151 5.1443561e-05 -0.0007844851 -2.6780602e-05 0.00096559638 -198.17151 0 41800 -198.17151 -198.17151 -2.9791498e-06 -3.0220619e-06 -3.0927018e-06 -2.8226857e-06 -198.17151 0 41900 -198.17151 -198.17151 9.315926e-08 2.3758311e-07 -5.7177335e-08 9.9072008e-08 -198.17151 0 41973 -198.17151 -198.17151 -1.0056593e-08 -4.6877529e-10 -1.613861e-08 -1.3562393e-08 -198.17151 0 Loop time of 3.7152 on 1 procs for 224 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507903 -198.171507903 -198.171507903 Force two-norm initial, final = 4.13959e-06 7.29733e-11 Force max component initial, final = 3.09861e-06 5.17889e-11 Final line search alpha, max atom move = 1 5.17889e-11 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.469 | 3.469 | 3.469 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088904 | 0.088904 | 0.088904 | 0.0 | 2.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.01 Other | | 0.1568 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41973 -198.17151 -198.17151 5.1172404e-05 -0.00078232272 -2.8136259e-05 0.00096397619 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41973 -198.17151 -198.17151 5.1172404e-05 -0.00078232272 -2.8136259e-05 0.00096397619 -198.17151 0 42000 -198.17151 -198.17151 -3.1914107e-09 7.4401035e-08 -6.7434544e-08 -1.6540723e-08 -198.17151 0 42100 -198.17151 -198.17151 8.9119405e-07 2.9225183e-06 1.0627556e-06 -1.3116918e-06 -198.17151 0 42200 -198.17151 -198.17151 2.9411935e-06 3.8037945e-07 4.9485961e-06 3.494605e-06 -198.17151 0 42300 -198.17151 -198.17151 1.8833002e-06 2.2634523e-06 7.9449371e-07 2.5919544e-06 -198.17151 0 42316 -198.17151 -198.17151 7.731916e-07 3.7567687e-07 1.8709174e-06 7.2980534e-08 -198.17151 0 Loop time of 5.61921 on 1 procs for 343 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 = -198.171507804 -198.171507804 -198.171507804 Force two-norm initial, final = 4.13153e-06 6.25613e-09 Force max component initial, final = 3.09341e-06 6.00379e-09 Final line search alpha, max atom move = 1 6.00379e-09 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1858 | 5.1858 | 5.1858 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078355 | 0.078355 | 0.078355 | 0.0 | 1.39 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.01 Other | | 0.3542 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42316 -198.17151 -198.17151 5.1696326e-05 -0.00077978156 -2.7587812e-05 0.00096245835 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42316 -198.17151 -198.17151 5.1696326e-05 -0.00077978156 -2.7587812e-05 0.00096245835 -198.17151 0 42322 -198.17151 -198.17151 -0.00012462709 -7.6235418e-05 -0.00014534131 -0.00015230454 -198.17151 0 Loop time of 0.116025 on 1 procs for 6 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507705 -198.171507705 -198.171507705 Force two-norm initial, final = 4.12292e-06 7.7389e-07 Force max component initial, final = 3.08854e-06 4.88746e-07 Final line search alpha, max atom move = 1 4.88746e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094337 | 0.094337 | 0.094337 | 0.0 | 81.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.01 Other | | 0.02136 | | | 18.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42322 -198.17151 -198.17151 -7.3963226e-05 -0.00085422805 -0.00017613842 0.00080847679 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42322 -198.17151 -198.17151 -7.3963226e-05 -0.00085422805 -0.00017613842 0.00080847679 -198.17151 0 42392 -198.17151 -198.17151 -5.2625555e-07 -4.4310743e-07 -5.5940611e-07 -5.7625309e-07 -198.17151 0 Loop time of 1.1504 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507607 -198.171507607 -198.171507607 Force two-norm initial, final = 3.98014e-06 3.54346e-08 Force max component initial, final = 2.74122e-06 1.13495e-08 Final line search alpha, max atom move = 0.5 5.67477e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023863 | 0.023863 | 0.023863 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Other | | 0.0719 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42392 -198.17151 -198.17151 4.9878202e-05 -0.00077627046 -3.2695272e-05 0.00095860034 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42392 -198.17151 -198.17151 4.9878202e-05 -0.00077627046 -3.2695272e-05 0.00095860034 -198.17151 0 42400 -198.17151 -198.17151 -1.4266501e-05 -5.8603263e-05 -0.00039866231 0.00041446607 -198.17151 0 42458 -198.17151 -198.17151 -3.5820943e-08 3.9878726e-07 3.7891998e-07 -8.8517008e-07 -198.17151 0 Loop time of 1.0791 on 1 procs for 66 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150751 -198.17150751 -198.17150751 Force two-norm initial, final = 4.10664e-06 2.14354e-08 Force max component initial, final = 3.07616e-06 5.0905e-09 Final line search alpha, max atom move = 0.5 2.54525e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97209 | 0.97209 | 0.97209 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003314 | 0.003314 | 0.003314 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Other | | 0.1035 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42458 -198.17151 -198.17151 5.0109253e-05 -0.00077326358 -3.3095656e-05 0.00095668699 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42458 -198.17151 -198.17151 5.0109253e-05 -0.00077326358 -3.3095656e-05 0.00095668699 -198.17151 0 42500 -198.17151 -198.17151 5.2100779e-07 -1.8870725e-07 2.4489485e-06 -6.972179e-07 -198.17151 0 42600 -198.17151 -198.17151 -1.0610468e-09 -9.7430458e-11 3.3646367e-10 -3.4221737e-09 -198.17151 0 42700 -198.17151 -198.17151 -1.0870806e-09 -1.8126815e-09 -1.6251629e-09 1.7660251e-10 -198.17151 0 42768 -198.17151 -198.17151 -9.4687717e-10 -6.094565e-10 -1.168949e-11 -2.2194855e-09 -198.17151 0 Loop time of 5.06289 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507413 -198.171507413 -198.171507413 Force two-norm initial, final = 4.09653e-06 1.93488e-11 Force max component initial, final = 3.07002e-06 7.12235e-12 Final line search alpha, max atom move = 1 7.12235e-12 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7228 | 4.7228 | 4.7228 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 2.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.01 Other | | 0.2262 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42768 -198.17151 -198.17151 4.9884816e-05 -0.00077149799 -3.481317e-05 0.00095596561 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42768 -198.17151 -198.17151 4.9884816e-05 -0.00077149799 -3.481317e-05 0.00095596561 -198.17151 0 42800 -198.17151 -198.17151 -2.6258317e-07 -3.5408608e-07 -2.601831e-07 -1.7348032e-07 -198.17151 0 42900 -198.17151 -198.17151 3.0728116e-09 2.9479089e-09 3.2524714e-09 3.0180546e-09 -198.17151 0 42983 -198.17151 -198.17151 -1.2157688e-08 -7.4881871e-09 -2.2594095e-08 -6.3907819e-09 -198.17151 0 Loop time of 3.46224 on 1 procs for 215 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507317 -198.171507317 -198.171507317 Force two-norm initial, final = 4.09149e-06 7.95322e-11 Force max component initial, final = 3.0677e-06 7.25046e-11 Final line search alpha, max atom move = 1 7.25046e-11 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2641 | 3.2641 | 3.2641 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0511 | 0.0511 | 0.0511 | 0.0 | 1.48 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.01 Other | | 0.1466 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42983 -198.17151 -198.17151 4.9614247e-05 -0.00076933993 -3.6174313e-05 0.00095435699 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42983 -198.17151 -198.17151 4.9614247e-05 -0.00076933993 -3.6174313e-05 0.00095435699 -198.17151 0 43000 -198.17151 -198.17151 -4.1032122e-08 1.5945353e-05 -1.6052063e-05 -1.6386826e-08 -198.17151 0 43100 -198.17151 -198.17151 1.0546869e-08 8.8268493e-09 1.3238431e-08 9.5753279e-09 -198.17151 0 43200 -198.17151 -198.17151 4.9319419e-09 7.0369232e-09 2.4741672e-10 7.5114856e-09 -198.17151 0 43285 -198.17151 -198.17151 1.4701288e-09 7.2899331e-10 7.081261e-10 2.9732671e-09 -198.17151 0 Loop time of 4.91421 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507222 -198.171507222 -198.171507222 Force two-norm initial, final = 4.08351e-06 1.15614e-11 Force max component initial, final = 3.06254e-06 9.54124e-12 Final line search alpha, max atom move = 1 9.54124e-12 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4126 | 4.4126 | 4.4126 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067996 | 0.067996 | 0.067996 | 0.0 | 1.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.020959 | 0.020959 | 0.020959 | 0.0 | 0.43 Other | | 0.4126 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43285 -198.17151 -198.17151 4.9368535e-05 -0.00076716676 -3.7489621e-05 0.00095276199 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43285 -198.17151 -198.17151 4.9368535e-05 -0.00076716676 -3.7489621e-05 0.00095276199 -198.17151 0 43300 -198.17151 -198.17151 3.2959829e-05 3.4792674e-05 3.4721579e-05 2.9365236e-05 -198.17151 0 43400 -198.17151 -198.17151 1.7177266e-07 2.3766449e-07 1.9407431e-07 8.3579178e-08 -198.17151 0 43423 -198.17151 -198.17151 1.0700252e-08 7.9151172e-08 1.0186309e-07 -1.489135e-07 -198.17151 0 Loop time of 2.27975 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507128 -198.171507128 -198.171507128 Force two-norm initial, final = 4.07553e-06 8.64539e-10 Force max component initial, final = 3.05742e-06 4.77865e-10 Final line search alpha, max atom move = 1 4.77865e-10 Iterations, force evaluations = 138 275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0965 | 2.0965 | 2.0965 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069194 | 0.0069194 | 0.0069194 | 0.0 | 0.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Other | | 0.176 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43423 -198.17151 -198.17151 4.9118423e-05 -0.00076492339 -3.8727093e-05 0.00095100575 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43423 -198.17151 -198.17151 4.9118423e-05 -0.00076492339 -3.8727093e-05 0.00095100575 -198.17151 0 43493 -198.17151 -198.17151 2.5545899e-08 -3.967208e-07 -4.30168e-07 9.035265e-07 -198.17151 0 Loop time of 1.17089 on 1 procs for 70 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 = -198.171507034 -198.171507034 -198.171507034 Force two-norm initial, final = 4.06702e-06 1.71589e-08 Force max component initial, final = 3.05178e-06 5.48873e-09 Final line search alpha, max atom move = 0.5 2.74436e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034854 | 0.0034854 | 0.0034854 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Other | | 0.08827 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43493 -198.17151 -198.17151 4.8873909e-05 -0.00076323432 -4.0597714e-05 0.00095045376 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43493 -198.17151 -198.17151 4.8873909e-05 -0.00076323432 -4.0597714e-05 0.00095045376 -198.17151 0 43500 -198.17151 -198.17151 0.00010555527 0.00059389282 -0.00019048014 -8.6746877e-05 -198.17151 0 43509 -198.17151 -198.17151 -2.8117e-05 -2.85513e-05 -2.8595056e-05 -2.7204643e-05 -198.17151 0 Loop time of 0.257666 on 1 procs for 16 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 = -198.171506941 -198.17150694 -198.17150694 Force two-norm initial, final = 4.0635e-06 2.00783e-07 Force max component initial, final = 3.05001e-06 9.17617e-08 Final line search alpha, max atom move = 1 9.17617e-08 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23407 | 0.23407 | 0.23407 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Other | | 0.02275 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43509 -198.17151 -198.17151 2.0472088e-05 -0.00078922408 -7.0101041e-05 0.00092074139 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43509 -198.17151 -198.17151 2.0472088e-05 -0.00078922408 -7.0101041e-05 0.00092074139 -198.17151 0 43600 -198.17151 -198.17151 -9.9820018e-06 -3.0387102e-05 8.8104083e-06 -8.3693117e-06 -198.17151 0 43700 -198.17151 -198.17151 -5.1962899e-07 -2.4835179e-06 1.8660621e-06 -9.4143121e-07 -198.17151 0 43800 -198.17151 -198.17151 -3.7426087e-08 -5.2889909e-07 9.0808304e-07 -4.9146222e-07 -198.17151 0 43900 -198.17151 -198.17151 -2.1526227e-08 -7.0292338e-08 4.3868983e-08 -3.8155327e-08 -198.17151 0 44000 -198.17151 -198.17151 2.4130204e-09 7.0654414e-09 -5.4702293e-09 5.6438493e-09 -198.17151 0 44047 -198.17151 -198.17151 -4.3825089e-10 -1.6354918e-09 1.6591626e-10 1.5482283e-10 -198.17151 0 Loop time of 8.75067 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506848 -198.171506848 -198.171506848 Force two-norm initial, final = 4.04961e-06 8.2163e-12 Force max component initial, final = 2.95467e-06 5.24831e-12 Final line search alpha, max atom move = 1 5.24831e-12 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1157 | 8.1157 | 8.1157 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21806 | 0.21806 | 0.21806 | 0.0 | 2.49 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.01 Other | | 0.4156 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44047 -198.17151 -198.17151 4.8329246e-05 -0.00075850932 -4.2844559e-05 0.00094634162 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44047 -198.17151 -198.17151 4.8329246e-05 -0.00075850932 -4.2844559e-05 0.00094634162 -198.17151 0 44099 -198.17151 -198.17151 2.8895222e-06 3.573596e-05 -3.2552762e-05 5.4853692e-06 -198.17151 0 Loop time of 0.849198 on 1 procs for 52 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 = -198.171506756 -198.171506756 -198.171506756 Force two-norm initial, final = 4.04368e-06 1.64278e-07 Force max component initial, final = 3.03682e-06 1.14677e-07 Final line search alpha, max atom move = 1 1.14677e-07 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79782 | 0.79782 | 0.79782 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Other | | 0.04874 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44099 -198.17151 -198.17151 5.0959867e-05 -0.00072060677 -7.6736094e-05 0.00095022247 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44099 -198.17151 -198.17151 5.0959867e-05 -0.00072060677 -7.6736094e-05 0.00095022247 -198.17151 0 44100 -198.17151 -198.17151 -4.650112e-05 -4.1898616e-05 5.0690554e-05 -0.0001482953 -198.17151 0 44177 -198.17151 -198.17151 -4.0079081e-09 -1.4228617e-07 1.1285729e-07 1.7405158e-08 -198.17151 0 Loop time of 1.29384 on 1 procs for 78 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506665 -198.171506665 -198.171506665 Force two-norm initial, final = 3.98667e-06 5.63718e-09 Force max component initial, final = 3.04927e-06 1.81397e-09 Final line search alpha, max atom move = 0.5 9.06987e-10 Iterations, force evaluations = 78 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024238 | 0.024238 | 0.024238 | 0.0 | 1.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Other | | 0.04875 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44177 -198.17151 -198.17151 4.7806986e-05 -0.00075432003 -4.5409088e-05 0.00094315008 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44177 -198.17151 -198.17151 4.7806986e-05 -0.00075432003 -4.5409088e-05 0.00094315008 -198.17151 0 44200 -198.17151 -198.17151 2.6397775e-07 -6.2676703e-05 6.2457234e-05 1.0114028e-06 -198.17151 0 44232 -198.17151 -198.17151 8.1868176e-05 9.5319611e-05 9.2257815e-05 5.8027102e-05 -198.17151 0 Loop time of 0.918309 on 1 procs for 55 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506574 -198.171506574 -198.171506574 Force two-norm initial, final = 4.0284e-06 4.66358e-07 Force max component initial, final = 3.02658e-06 3.05881e-07 Final line search alpha, max atom move = 1 3.05881e-07 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82543 | 0.82543 | 0.82543 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 4.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Other | | 0.04919 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44232 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44232 -198.17151 -198.17151 0.00012941982 -0.0006566932 4.539729e-05 0.00099955537 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44232 -198.17151 -198.17151 0.00012941982 -0.0006566932 4.539729e-05 0.00099955537 -198.17151 0 44267 -198.17151 -198.17151 -7.6029526e-09 -6.8132852e-09 -2.1109972e-07 1.9510414e-07 -198.17151 0 Loop time of 0.588577 on 1 procs for 35 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506485 -198.171506485 -198.171506485 Force two-norm initial, final = 3.99214e-06 7.09731e-08 Force max component initial, final = 3.20758e-06 2.90945e-08 Final line search alpha, max atom move = 0.5 1.45473e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54055 | 0.54055 | 0.54055 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Other | | 0.04614 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44267 -198.17151 -198.17151 4.7284707e-05 -0.00074985467 -4.8410199e-05 0.00094011899 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44267 -198.17151 -198.17151 4.7284707e-05 -0.00074985467 -4.8410199e-05 0.00094011899 -198.17151 0 44300 -198.17151 -198.17151 5.1036069e-05 3.1411715e-05 6.0170963e-05 6.1525529e-05 -198.17151 0 44400 -198.17151 -198.17151 -1.7014064e-09 -1.2615882e-08 1.5513081e-08 -8.0014174e-09 -198.17151 0 44418 -198.17151 -198.17151 4.2147979e-10 2.3710585e-09 8.2912583e-09 -9.3978774e-09 -198.17151 0 Loop time of 2.49358 on 1 procs for 151 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 = -198.171506395 -198.171506395 -198.171506395 Force two-norm initial, final = 4.01312e-06 4.30594e-11 Force max component initial, final = 3.01685e-06 3.01579e-11 Final line search alpha, max atom move = 1 3.01579e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3484 | 2.3484 | 2.3484 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027929 | 0.027929 | 0.027929 | 0.0 | 1.12 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Other | | 0.1168 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44418 -198.17151 -198.17151 4.7033356e-05 -0.00074768045 -4.952948e-05 0.00093831 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44418 -198.17151 -198.17151 4.7033356e-05 -0.00074768045 -4.952948e-05 0.00093831 -198.17151 0 44500 -198.17151 -198.17151 3.7726252e-07 5.7687198e-08 3.4519045e-07 7.289099e-07 -198.17151 0 44600 -198.17151 -198.17151 4.8683379e-09 1.9129915e-08 -6.3252498e-10 -3.8923763e-09 -198.17151 0 44631 -198.17151 -198.17151 -1.0335005e-09 -5.3643505e-09 2.7487324e-09 -4.8488334e-10 -198.17151 0 Loop time of 3.47532 on 1 procs for 213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506307 -198.171506307 -198.171506307 Force two-norm initial, final = 4.004e-06 2.34667e-11 Force max component initial, final = 3.01104e-06 1.72142e-11 Final line search alpha, max atom move = 1 1.72142e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2726 | 3.2726 | 3.2726 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087894 | 0.087894 | 0.087894 | 0.0 | 2.53 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Other | | 0.1143 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44631 -198.17151 -198.17151 4.6772544e-05 -0.00074552323 -5.087363e-05 0.00093671449 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44631 -198.17151 -198.17151 4.6772544e-05 -0.00074552323 -5.087363e-05 0.00093671449 -198.17151 0 44700 -198.17151 -198.17151 2.3280925e-05 2.7399132e-05 3.4058152e-05 8.3854919e-06 -198.17151 0 44800 -198.17151 -198.17151 4.6058518e-09 9.9352001e-09 1.0631403e-08 -6.7490474e-09 -198.17151 0 44900 -198.17151 -198.17151 -1.0345741e-08 -1.8146026e-08 -1.8609876e-08 5.7186776e-09 -198.17151 0 44994 -198.17151 -198.17151 5.6552719e-10 -6.8761073e-10 1.1038567e-09 1.2803356e-09 -198.17151 0 Loop time of 5.92415 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506219 -198.171506219 -198.171506219 Force two-norm initial, final = 3.99614e-06 5.95419e-12 Force max component initial, final = 3.00592e-06 4.10861e-12 Final line search alpha, max atom move = 1 4.10861e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5155 | 5.5155 | 5.5155 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.116 | 0.116 | 0.116 | 0.0 | 1.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.021171 | 0.021171 | 0.021171 | 0.0 | 0.36 Other | | 0.2714 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44994 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44994 -198.17151 -198.17151 4.6514782e-05 -0.00074335364 -5.221389e-05 0.00093511187 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44994 -198.17151 -198.17151 4.6514782e-05 -0.00074335364 -5.221389e-05 0.00093511187 -198.17151 0 45000 -198.17151 -198.17151 -0.00012906676 -8.4000523e-05 -0.00014985722 -0.00015334254 -198.17151 0 45065 -198.17151 -198.17151 5.9692067e-08 -1.9543209e-07 -6.570951e-08 4.402178e-07 -198.17151 0 Loop time of 1.15058 on 1 procs for 71 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506132 -198.171506132 -198.171506132 Force two-norm initial, final = 3.98824e-06 4.16547e-08 Force max component initial, final = 3.00078e-06 1.09059e-08 Final line search alpha, max atom move = 0.5 5.45296e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 3.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Other | | 0.03111 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45065 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45065 -198.17151 -198.17151 4.6314587e-05 -0.00074138335 -5.3619241e-05 0.00093394636 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45065 -198.17151 -198.17151 4.6314587e-05 -0.00074138335 -5.3619241e-05 0.00093394636 -198.17151 0 45100 -198.17151 -198.17151 -2.2609003e-05 7.6832195e-06 -8.2198809e-06 -6.7290346e-05 -198.17151 0 45174 -198.17151 -198.17151 6.3427146e-09 6.6127606e-09 4.9702274e-09 7.4451557e-09 -198.17151 0 Loop time of 1.78647 on 1 procs for 109 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 = -198.171506046 -198.171506046 -198.171506046 Force two-norm initial, final = 3.97621e-06 6.43984e-11 Force max component initial, final = 2.99704e-06 2.38916e-11 Final line search alpha, max atom move = 1 2.38916e-11 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04635 | 0.04635 | 0.04635 | 0.0 | 2.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Other | | 0.1184 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45174 -198.17151 -198.17151 4.6001863e-05 -0.00073901637 -5.4887189e-05 0.00093190915 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45174 -198.17151 -198.17151 4.6001863e-05 -0.00073901637 -5.4887189e-05 0.00093190915 -198.17151 0 45200 -198.17151 -198.17151 6.6298879e-06 5.8137121e-07 -2.077911e-06 2.1386204e-05 -198.17151 0 45300 -198.17151 -198.17151 -4.3553075e-08 -4.2060445e-08 -2.1036647e-08 -6.7562133e-08 -198.17151 0 45317 -198.17151 -198.17151 -9.0063147e-09 -7.8593348e-09 -1.1624641e-08 -7.5349684e-09 -198.17151 0 Loop time of 2.32933 on 1 procs for 143 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 = -198.17150596 -198.17150596 -198.17150596 Force two-norm initial, final = 3.97247e-06 7.64868e-11 Force max component initial, final = 2.9905e-06 3.73036e-11 Final line search alpha, max atom move = 1 3.73036e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1655 | 2.1655 | 2.1655 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027459 | 0.027459 | 0.027459 | 0.0 | 1.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Other | | 0.136 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45317 -198.17151 -198.17151 4.572716e-05 -0.00073686589 -5.6242404e-05 0.00093028977 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45317 -198.17151 -198.17151 4.572716e-05 -0.00073686589 -5.6242404e-05 0.00093028977 -198.17151 0 45400 -198.17151 -198.17151 2.7967016e-09 1.695933e-08 1.4227744e-08 -2.2796969e-08 -198.17151 0 45463 -198.17151 -198.17151 -6.5878585e-09 -9.2346454e-09 -1.195697e-08 1.4280402e-09 -198.17151 0 Loop time of 2.37906 on 1 procs for 146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505875 -198.171505875 -198.171505875 Force two-norm initial, final = 3.96459e-06 5.03859e-11 Force max component initial, final = 2.98531e-06 3.837e-11 Final line search alpha, max atom move = 1 3.837e-11 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2106 | 2.2106 | 2.2106 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027619 | 0.027619 | 0.027619 | 0.0 | 1.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Other | | 0.1405 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45463 -198.17151 -198.17151 4.5470226e-05 -0.0007347023 -5.7581323e-05 0.0009286943 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45463 -198.17151 -198.17151 4.5470226e-05 -0.0007347023 -5.7581323e-05 0.0009286943 -198.17151 0 45500 -198.17151 -198.17151 1.9936813e-07 1.5089857e-07 3.6967091e-07 7.7534911e-08 -198.17151 0 45600 -198.17151 -198.17151 2.6307026e-08 -7.5624727e-09 5.1691525e-08 3.4792026e-08 -198.17151 0 45675 -198.17151 -198.17151 -5.1464591e-10 9.6715203e-11 -1.1440121e-10 -1.5262517e-09 -198.17151 0 Loop time of 3.46074 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150579 -198.17150579 -198.17150579 Force two-norm initial, final = 3.95675e-06 8.31306e-12 Force max component initial, final = 2.98019e-06 4.89775e-12 Final line search alpha, max atom move = 1 4.89775e-12 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2623 | 3.2623 | 3.2623 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051419 | 0.051419 | 0.051419 | 0.0 | 1.49 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.01 Other | | 0.1466 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45675 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45675 -198.17151 -198.17151 4.5216954e-05 -0.00073252799 -5.8908068e-05 0.00092708692 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45675 -198.17151 -198.17151 4.5216954e-05 -0.00073252799 -5.8908068e-05 0.00092708692 -198.17151 0 45700 -198.17151 -198.17151 1.9843979e-06 2.9521206e-06 1.6067152e-06 1.394358e-06 -198.17151 0 45800 -198.17151 -198.17151 3.5406601e-07 1.6124076e-07 4.0028244e-07 5.0067482e-07 -198.17151 0 45900 -198.17151 -198.17151 6.5281865e-08 -9.3468389e-09 1.7117861e-07 3.4013823e-08 -198.17151 0 46000 -198.17151 -198.17151 2.8206602e-08 1.468416e-07 3.0208087e-09 -6.5242606e-08 -198.17151 0 46100 -198.17151 -198.17151 1.8403972e-09 -6.6129544e-08 7.4158089e-08 -2.5073532e-09 -198.17151 0 46113 -198.17151 -198.17151 -6.1885365e-10 2.6086381e-09 7.9447555e-10 -5.2596746e-09 -198.17151 0 Loop time of 7.19606 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505707 -198.171505707 -198.171505707 Force two-norm initial, final = 3.94887e-06 2.35379e-11 Force max component initial, final = 2.97503e-06 1.68783e-11 Final line search alpha, max atom move = 1 1.68783e-11 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6863 | 6.6863 | 6.6863 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 1.66 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.3893 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46113 -198.17151 -198.17151 4.4957477e-05 -0.00073036051 -6.0245785e-05 0.00092547873 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46113 -198.17151 -198.17151 4.4957477e-05 -0.00073036051 -6.0245785e-05 0.00092547873 -198.17151 0 46200 -198.17151 -198.17151 -4.3543302e-06 1.1596561e-06 -1.1097059e-05 -3.1255872e-06 -198.17151 0 46300 -198.17151 -198.17151 -1.8339672e-06 -2.6026801e-06 -1.5452239e-06 -1.3539976e-06 -198.17151 0 46400 -198.17151 -198.17151 -4.0321293e-07 -2.7480609e-07 -1.3768067e-07 -7.9715202e-07 -198.17151 0 46422 -198.17151 -198.17151 -5.0357853e-07 -1.7446316e-07 -8.3132757e-07 -5.0494486e-07 -198.17151 0 Loop time of 5.08329 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505623 -198.171505623 -198.171505623 Force two-norm initial, final = 3.94101e-06 3.19273e-09 Force max component initial, final = 2.96987e-06 2.66774e-09 Final line search alpha, max atom move = 1 2.66774e-09 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8523 | 4.8523 | 4.8523 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08886 | 0.08886 | 0.08886 | 0.0 | 1.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.01 Other | | 0.1413 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46422 -198.17151 -198.17151 4.4195165e-05 -0.00072837266 -6.2416495e-05 0.00092337465 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46422 -198.17151 -198.17151 4.4195165e-05 -0.00072837266 -6.2416495e-05 0.00092337465 -198.17151 0 46500 -198.17151 -198.17151 8.484067e-09 7.5683299e-09 1.3068452e-08 4.8154187e-09 -198.17151 0 46591 -198.17151 -198.17151 -1.4495609e-08 -1.9542106e-08 -1.1173555e-08 -1.2771166e-08 -198.17151 0 Loop time of 2.7949 on 1 procs for 169 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 = -198.171505541 -198.171505541 -198.171505541 Force two-norm initial, final = 3.93245e-06 8.32132e-11 Force max component initial, final = 2.96312e-06 6.27108e-11 Final line search alpha, max atom move = 1 6.27108e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5972 | 2.5972 | 2.5972 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 1.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Other | | 0.1685 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46591 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46591 -198.17151 -198.17151 4.4424907e-05 -0.00072605269 -6.2934934e-05 0.00092226235 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46591 -198.17151 -198.17151 4.4424907e-05 -0.00072605269 -6.2934934e-05 0.00092226235 -198.17151 0 46600 -198.17151 -198.17151 7.3197326e-08 -1.2619067e-08 6.232524e-06 -6.000313e-06 -198.17151 0 46700 -198.17151 -198.17151 2.6469623e-09 -2.6728982e-09 -8.3807782e-09 1.8994563e-08 -198.17151 0 46713 -198.17151 -198.17151 4.0829588e-08 1.3253774e-08 -6.4208885e-09 1.1565588e-07 -198.17151 0 Loop time of 2.00183 on 1 procs for 122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505459 -198.171505459 -198.171505459 Force two-norm initial, final = 3.92536e-06 3.83197e-10 Force max component initial, final = 2.95955e-06 3.71141e-10 Final line search alpha, max atom move = 1 3.71141e-10 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8624 | 1.8624 | 1.8624 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067259 | 0.067259 | 0.067259 | 0.0 | 3.36 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Other | | 0.07185 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46713 -198.17151 -198.17151 4.4220864e-05 -0.00072385497 -6.4268812e-05 0.00092078637 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46713 -198.17151 -198.17151 4.4220864e-05 -0.00072385497 -6.4268812e-05 0.00092078637 -198.17151 0 46800 -198.17151 -198.17151 2.2915223e-08 -1.9837161e-08 5.1915615e-08 3.6667214e-08 -198.17151 0 46863 -198.17151 -198.17151 -6.7476948e-09 1.2346214e-09 -2.2959764e-08 1.4820583e-09 -198.17151 0 Loop time of 2.44543 on 1 procs for 150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505378 -198.171505378 -198.171505378 Force two-norm initial, final = 3.91778e-06 7.87097e-11 Force max component initial, final = 2.95481e-06 7.36781e-11 Final line search alpha, max atom move = 1 7.36781e-11 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.97 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Other | | 0.1368 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46863 -198.17151 -198.17151 4.3913939e-05 -0.000721702 -6.562395e-05 0.00091906777 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46863 -198.17151 -198.17151 4.3913939e-05 -0.000721702 -6.562395e-05 0.00091906777 -198.17151 0 46900 -198.17151 -198.17151 8.8810666e-08 -2.8732002e-07 7.2218581e-07 -1.6843379e-07 -198.17151 0 47000 -198.17151 -198.17151 -1.928279e-06 -3.4894775e-07 -8.9640374e-07 -4.5394854e-06 -198.17151 0 47100 -198.17151 -198.17151 -3.727505e-07 1.6580993e-07 3.4925117e-08 -1.3189865e-06 -198.17151 0 47198 -198.17151 -198.17151 -3.976853e-08 -1.3562696e-07 -2.7368425e-07 2.9000562e-07 -198.17151 0 Loop time of 5.46247 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505298 -198.171505298 -198.171505298 Force two-norm initial, final = 3.90972e-06 1.38456e-09 Force max component initial, final = 2.9493e-06 9.3063e-10 Final line search alpha, max atom move = 1 9.3063e-10 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0804 | 5.0804 | 5.0804 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 2.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Other | | 0.2709 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47198 -198.17151 -198.17151 4.3621561e-05 -0.00071967386 -6.7213288e-05 0.00091775183 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47198 -198.17151 -198.17151 4.3621561e-05 -0.00071967386 -6.7213288e-05 0.00091775183 -198.17151 0 47200 -198.17151 -198.17151 0.0004794967 0.00086006866 2.1422217e-05 0.00055699923 -198.17151 0 47300 -198.17151 -198.17151 -9.5216865e-09 1.2263306e-08 -3.7879215e-08 -2.9491503e-09 -198.17151 0 47400 -198.17151 -198.17151 2.3537057e-09 4.031171e-09 1.5598787e-09 1.4700674e-09 -198.17151 0 47426 -198.17151 -198.17151 3.3964201e-09 9.5873784e-10 1.2208143e-08 -2.9776208e-09 -198.17151 0 Loop time of 3.74298 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505218 -198.171505218 -198.171505218 Force two-norm initial, final = 3.90293e-06 4.07815e-11 Force max component initial, final = 2.94507e-06 3.9176e-11 Final line search alpha, max atom move = 1 3.9176e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4761 | 3.4761 | 3.4761 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068375 | 0.068375 | 0.068375 | 0.0 | 1.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.56 Other | | 0.1775 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47426 -198.17151 -198.17151 4.3405379e-05 -0.00071737233 -6.8265914e-05 0.00091585438 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47426 -198.17151 -198.17151 4.3405379e-05 -0.00071737233 -6.8265914e-05 0.00091585438 -198.17151 0 47500 -198.17151 -198.17151 -6.9483153e-07 -4.0233262e-07 -9.8399107e-07 -6.981709e-07 -198.17151 0 47600 -198.17151 -198.17151 -3.0760571e-08 -6.0027961e-08 -2.0768277e-08 -1.1485475e-08 -198.17151 0 47688 -198.17151 -198.17151 7.1609727e-10 6.7055089e-10 1.0287967e-09 4.489442e-10 -198.17151 0 Loop time of 4.30419 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505139 -198.171505139 -198.171505139 Force two-norm initial, final = 3.89411e-06 5.91188e-12 Force max component initial, final = 2.93898e-06 3.30142e-12 Final line search alpha, max atom move = 1 3.30142e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0262 | 4.0262 | 4.0262 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15587 | 0.15587 | 0.15587 | 0.0 | 3.62 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.01 Other | | 0.1215 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47688 -198.17151 -198.17151 4.3143328e-05 -0.00071520765 -6.9615751e-05 0.00091425338 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47688 -198.17151 -198.17151 4.3143328e-05 -0.00071520765 -6.9615751e-05 0.00091425338 -198.17151 0 47700 -198.17151 -198.17151 1.3539758e-06 0.00015865888 -0.00017460698 2.001002e-05 -198.17151 0 47800 -198.17151 -198.17151 -5.3857832e-09 -2.0585427e-08 -5.864439e-08 6.3072467e-08 -198.17151 0 47867 -198.17151 -198.17151 -1.8922511e-08 -6.3724701e-08 4.7974928e-09 2.1596755e-09 -198.17151 0 Loop time of 2.93418 on 1 procs for 179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505061 -198.171505061 -198.171505061 Force two-norm initial, final = 3.88633e-06 2.06078e-10 Force max component initial, final = 2.93385e-06 2.04493e-10 Final line search alpha, max atom move = 1 2.04493e-10 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7183 | 2.7183 | 2.7183 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065755 | 0.065755 | 0.065755 | 0.0 | 2.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.01 Other | | 0.1497 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47867 -198.1715 -198.1715 4.2864375e-05 -0.00071310703 -7.095054e-05 0.00091265069 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47867 -198.1715 -198.1715 4.2864375e-05 -0.00071310703 -7.095054e-05 0.00091265069 -198.1715 0 47900 -198.1715 -198.1715 0.00011313159 9.7365381e-05 0.00010045527 0.00014157412 -198.1715 0 47939 -198.1715 -198.1715 3.5678335e-06 3.5465049e-06 3.4255335e-06 3.7314623e-06 -198.1715 0 Loop time of 1.17422 on 1 procs for 72 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504983 -198.171504983 -198.171504983 Force two-norm initial, final = 3.87868e-06 4.25067e-08 Force max component initial, final = 2.9287e-06 1.19743e-08 Final line search alpha, max atom move = 0.5 5.98715e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 1.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Other | | 0.1128 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47939 -198.1715 -198.1715 4.619174e-05 -0.00070733182 -6.8868497e-05 0.00091477554 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47939 -198.1715 -198.1715 4.619174e-05 -0.00070733182 -6.8868497e-05 0.00091477554 -198.1715 0 47979 -198.1715 -198.1715 -2.619642e-07 -1.3660873e-07 -2.152024e-07 -4.3408146e-07 -198.1715 0 Loop time of 0.659295 on 1 procs for 40 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 = -198.171504906 -198.171504906 -198.171504906 Force two-norm initial, final = 3.86739e-06 6.01737e-08 Force max component initial, final = 2.93552e-06 1.71735e-08 Final line search alpha, max atom move = 0.5 8.58676e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59399 | 0.59399 | 0.59399 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.04278 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47979 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47979 -198.1715 -198.1715 4.2102596e-05 -0.00070885002 -7.3847773e-05 0.00090900558 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47979 -198.1715 -198.1715 4.2102596e-05 -0.00070885002 -7.3847773e-05 0.00090900558 -198.1715 0 48000 -198.1715 -198.1715 -1.218708e-05 -3.390837e-05 -3.0639054e-05 2.7986183e-05 -198.1715 0 48050 -198.1715 -198.1715 -4.4892324e-08 2.7647327e-07 1.6231644e-07 -5.7346668e-07 -198.1715 0 Loop time of 1.17311 on 1 procs for 71 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150483 -198.17150483 -198.17150483 Force two-norm initial, final = 3.8628e-06 3.60744e-08 Force max component initial, final = 2.91701e-06 1.0536e-08 Final line search alpha, max atom move = 0.5 5.26798e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 2.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Other | | 0.08855 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48050 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48050 -198.1715 -198.1715 4.2060271e-05 -0.00070627193 -7.4808956e-05 0.0009072617 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48050 -198.1715 -198.1715 4.2060271e-05 -0.00070627193 -7.4808956e-05 0.0009072617 -198.1715 0 48100 -198.1715 -198.1715 3.8698596e-06 5.4502381e-05 -4.9559932e-05 6.6671302e-06 -198.1715 0 48200 -198.1715 -198.1715 2.9541047e-09 3.5459066e-09 2.0043248e-09 3.3120826e-09 -198.1715 0 48286 -198.1715 -198.1715 -4.2777709e-09 -3.4420839e-09 -3.3633928e-09 -6.0278358e-09 -198.1715 0 Loop time of 3.89847 on 1 procs for 236 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504754 -198.171504754 -198.171504754 Force two-norm initial, final = 3.84872e-06 3.16099e-11 Force max component initial, final = 2.91141e-06 1.93434e-11 Final line search alpha, max atom move = 1 1.93434e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6174 | 3.6174 | 3.6174 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068861 | 0.068861 | 0.068861 | 0.0 | 1.77 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.016766 | 0.016766 | 0.016766 | 0.0 | 0.43 Other | | 0.1954 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48286 -198.1715 -198.1715 4.1841538e-05 -0.0007043869 -7.6313154e-05 0.00090622467 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48286 -198.1715 -198.1715 4.1841538e-05 -0.0007043869 -7.6313154e-05 0.00090622467 -198.1715 0 48300 -198.1715 -198.1715 -5.3905185e-05 -4.0983463e-06 -1.1986774e-05 -0.00014563043 -198.1715 0 48386 -198.1715 -198.1715 1.5371808e-06 -6.7235707e-07 3.6324635e-06 1.6514359e-06 -198.1715 0 Loop time of 1.6452 on 1 procs for 100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504679 -198.171504679 -198.171504679 Force two-norm initial, final = 3.84752e-06 1.30248e-08 Force max component initial, final = 2.90808e-06 1.16566e-08 Final line search alpha, max atom move = 1 1.16566e-08 Iterations, force evaluations = 100 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 2.79 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Other | | 0.07222 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48386 -198.1715 -198.1715 4.312363e-05 -0.0007028908 -7.4015963e-05 0.00090627766 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48386 -198.1715 -198.1715 4.312363e-05 -0.0007028908 -7.4015963e-05 0.00090627766 -198.1715 0 48400 -198.1715 -198.1715 -5.1973376e-06 9.1325901e-05 0.00010153159 -0.0002084495 -198.1715 0 48500 -198.1715 -198.1715 1.1754615e-07 1.2526002e-07 1.0537079e-07 1.2200764e-07 -198.1715 0 48600 -198.1715 -198.1715 6.4894395e-09 9.710401e-09 8.40275e-09 1.3551674e-09 -198.1715 0 48699 -198.1715 -198.1715 3.5438468e-10 5.1911191e-10 2.5851266e-10 2.8552946e-10 -198.1715 0 Loop time of 5.1505 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504605 -198.171504605 -198.171504605 Force two-norm initial, final = 3.8443e-06 2.66435e-12 Force max component initial, final = 2.90825e-06 1.66583e-12 Final line search alpha, max atom move = 1 1.66583e-12 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7193 | 4.7193 | 4.7193 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14628 | 0.14628 | 0.14628 | 0.0 | 2.84 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.2842 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48699 -198.1715 -198.1715 4.1327463e-05 -0.00070005293 -7.8986761e-05 0.00090302208 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48699 -198.1715 -198.1715 4.1327463e-05 -0.00070005293 -7.8986761e-05 0.00090302208 -198.1715 0 48700 -198.1715 -198.1715 -3.8300695e-05 -2.8694061e-05 5.6841873e-05 -0.0001430499 -198.1715 0 48800 -198.1715 -198.1715 -5.2416432e-05 -0.00010036929 -5.6513306e-07 -5.6314876e-05 -198.1715 0 48900 -198.1715 -198.1715 -2.5877416e-06 1.2993168e-06 -6.7156554e-06 -2.3468861e-06 -198.1715 0 48990 -198.1715 -198.1715 -1.6009472e-06 -1.1016113e-07 -3.1703705e-06 -1.5223099e-06 -198.1715 0 Loop time of 4.74559 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504531 -198.171504531 -198.171504531 Force two-norm initial, final = 3.83207e-06 1.24125e-08 Force max component initial, final = 2.8978e-06 1.01737e-08 Final line search alpha, max atom move = 1 1.01737e-08 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4173 | 4.4173 | 4.4173 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034721 | 0.034721 | 0.034721 | 0.0 | 0.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.2928 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48990 -198.1715 -198.1715 3.9466784e-05 -0.00069799864 -8.3495975e-05 0.00089989497 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48990 -198.1715 -198.1715 3.9466784e-05 -0.00069799864 -8.3495975e-05 0.00089989497 -198.1715 0 49000 -198.1715 -198.1715 2.4700382e-05 2.3689741e-05 2.5686125e-05 2.472528e-05 -198.1715 0 49100 -198.1715 -198.1715 4.1105403e-06 3.0004238e-05 -2.2723381e-05 5.0507632e-06 -198.1715 0 49135 -198.1715 -198.1715 -2.4402539e-06 -3.6863211e-06 -1.7475412e-07 -3.4596866e-06 -198.1715 0 Loop time of 2.34954 on 1 procs for 145 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504458 -198.171504458 -198.171504458 Force two-norm initial, final = 3.82147e-06 1.85662e-08 Force max component initial, final = 2.88777e-06 1.18294e-08 Final line search alpha, max atom move = 1 1.18294e-08 Iterations, force evaluations = 145 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2059 | 2.2059 | 2.2059 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048007 | 0.048007 | 0.048007 | 0.0 | 2.04 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Other | | 0.09529 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49135 -198.1715 -198.1715 3.836814e-05 -0.00069940981 -8.1838913e-05 0.00089635314 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49135 -198.1715 -198.1715 3.836814e-05 -0.00069940981 -8.1838913e-05 0.00089635314 -198.1715 0 49199 -198.1715 -198.1715 -1.7398835e-09 1.8925745e-06 -9.7453491e-07 -9.2325927e-07 -198.1715 0 Loop time of 1.05576 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504386 -198.171504386 -198.171504386 Force two-norm initial, final = 3.81528e-06 2.78646e-08 Force max component initial, final = 2.8764e-06 6.91789e-09 Final line search alpha, max atom move = 0.5 3.45895e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96108 | 0.96108 | 0.96108 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031881 | 0.0031881 | 0.0031881 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Other | | 0.09136 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49199 -198.1715 -198.1715 4.0547265e-05 -0.00069166597 -8.3977326e-05 0.00089728509 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49199 -198.1715 -198.1715 4.0547265e-05 -0.00069166597 -8.3977326e-05 0.00089728509 -198.1715 0 49200 -198.1715 -198.1715 -3.7615527e-05 -2.6870507e-05 5.6170266e-05 -0.00014214634 -198.1715 0 49300 -198.1715 -198.1715 6.8607188e-09 8.7634342e-08 -5.2735259e-09 -6.177866e-08 -198.1715 0 49400 -198.1715 -198.1715 1.6837342e-08 1.4943914e-08 2.5130602e-08 1.0437511e-08 -198.1715 0 49475 -198.1715 -198.1715 -1.2457195e-09 -2.388415e-09 -2.6827482e-09 1.3340048e-09 -198.1715 0 Loop time of 4.53577 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504314 -198.171504314 -198.171504314 Force two-norm initial, final = 3.80362e-06 1.33925e-11 Force max component initial, final = 2.87939e-06 8.60896e-12 Final line search alpha, max atom move = 1 8.60896e-12 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1934 | 4.1934 | 4.1934 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050447 | 0.050447 | 0.050447 | 0.0 | 1.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.2912 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49475 -198.1715 -198.1715 4.0288388e-05 -0.00069139597 -8.4344106e-05 0.00089660524 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49475 -198.1715 -198.1715 4.0288388e-05 -0.00069139597 -8.4344106e-05 0.00089660524 -198.1715 0 49479 -198.1715 -198.1715 3.5192387e-07 -6.7376273e-07 1.8643774e-06 -1.3484302e-07 -198.1715 0 Loop time of 0.0695269 on 1 procs for 4 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 = -198.171504243 -198.171504243 -198.171504243 Force two-norm initial, final = 3.80127e-06 4.30131e-07 Force max component initial, final = 2.87721e-06 1.77562e-07 Final line search alpha, max atom move = 1 1.77562e-07 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068651 | 0.068651 | 0.068651 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.01 Other | | 0.0006514 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49479 -198.1715 -198.1715 4.0382312e-05 -0.00068990279 -8.3815326e-05 0.00089486505 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49479 -198.1715 -198.1715 4.0382312e-05 -0.00068990279 -8.3815326e-05 0.00089486505 -198.1715 0 49500 -198.1715 -198.1715 2.5501055e-05 7.7977633e-05 6.7361923e-05 -6.8836389e-05 -198.1715 0 49600 -198.1715 -198.1715 -4.7422608e-08 -3.8505823e-08 -4.1967753e-08 -6.1794248e-08 -198.1715 0 49605 -198.1715 -198.1715 1.3501202e-09 2.4099059e-09 -1.4080208e-09 3.0484754e-09 -198.1715 0 Loop time of 2.06998 on 1 procs for 126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504173 -198.171504173 -198.171504173 Force two-norm initial, final = 3.81776e-06 5.72891e-11 Force max component initial, final = 2.87163e-06 1.07281e-11 Final line search alpha, max atom move = 1 1.07281e-11 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9095 | 1.9095 | 1.9095 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 2.27 Output | 0.020432 | 0.020432 | 0.020432 | 0.0 | 0.99 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Other | | 0.09272 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49605 -198.1715 -198.1715 3.9772279e-05 -0.00068706117 -8.7020027e-05 0.00089339804 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49605 -198.1715 -198.1715 3.9772279e-05 -0.00068706117 -8.7020027e-05 0.00089339804 -198.1715 0 49700 -198.1715 -198.1715 -1.3181148e-08 -1.541903e-08 -1.2158267e-08 -1.1966146e-08 -198.1715 0 49800 -198.1715 -198.1715 -5.6160428e-08 -9.4691446e-08 -5.0748148e-08 -2.304169e-08 -198.1715 0 49900 -198.1715 -198.1715 -5.4261795e-09 -7.6601109e-09 -5.5817087e-09 -3.0367188e-09 -198.1715 0 50000 -198.1715 -198.1715 1.6470806e-09 3.2228298e-09 1.0809243e-09 6.3748769e-10 -198.1715 0 50068 -198.1715 -198.1715 9.8049664e-10 1.4220291e-09 1.4748618e-09 4.459902e-11 -198.1715 0 Loop time of 7.64545 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504103 -198.171504103 -198.171504103 Force two-norm initial, final = 3.78591e-06 6.64946e-12 Force max component initial, final = 2.86692e-06 4.73284e-12 Final line search alpha, max atom move = 1 4.73284e-12 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.077 | 7.077 | 7.077 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1415 | 0.1415 | 0.1415 | 0.0 | 1.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.01 Other | | 0.4259 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50068 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50068 -198.1715 -198.1715 3.9512515e-05 -0.00068489724 -8.8355758e-05 0.00089179055 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50068 -198.1715 -198.1715 3.9512515e-05 -0.00068489724 -8.8355758e-05 0.00089179055 -198.1715 0 50100 -198.1715 -198.1715 -1.9479627e-08 -4.7534329e-08 -1.0347849e-08 -5.5670289e-10 -198.1715 0 50200 -198.1715 -198.1715 8.7421784e-10 -1.8826334e-09 2.7364473e-08 -2.2859186e-08 -198.1715 0 50300 -198.1715 -198.1715 -8.874177e-10 -3.200408e-10 -4.103052e-10 -1.9319071e-09 -198.1715 0 50301 -198.1715 -198.1715 5.003097e-10 7.7812237e-10 1.6302416e-10 5.5978258e-10 -198.1715 0 Loop time of 3.85997 on 1 procs for 233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504035 -198.171504035 -198.171504035 Force two-norm initial, final = 3.77825e-06 4.85895e-12 Force max component initial, final = 2.86176e-06 2.497e-12 Final line search alpha, max atom move = 1 2.497e-12 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5915 | 3.5915 | 3.5915 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05237 | 0.05237 | 0.05237 | 0.0 | 1.36 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.54 Other | | 0.1952 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50301 -198.1715 -198.1715 3.9252665e-05 -0.00068273289 -8.9695674e-05 0.00089018656 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50301 -198.1715 -198.1715 3.9252665e-05 -0.00068273289 -8.9695674e-05 0.00089018656 -198.1715 0 50304 -198.1715 -198.1715 -0.00074011414 9.4533235e-05 -0.002081014 -0.00023386168 -198.1715 0 Loop time of 0.0465021 on 1 procs for 3 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503966 -198.171503966 -198.171503966 Force two-norm initial, final = 3.7706e-06 6.77723e-06 Force max component initial, final = 2.85662e-06 6.67799e-06 Final line search alpha, max atom move = 1 6.67799e-06 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04583 | 0.04583 | 0.04583 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.02 Other | | 0.0004957 | | | 1.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50304 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50304 -198.1715 -198.1715 -12.075388 -19.097568 -4.6158421 -12.512755 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50304 -198.1715 -198.1715 -12.075388 -19.097568 -4.6158421 -12.512755 -198.1715 0 50400 -198.17152 -198.17152 1.1791606 2.3120819 2.1256064 -0.90020643 -198.17152 0 50500 -198.17152 -198.17152 -0.021203832 -0.0041401006 0.0085301259 -0.068001521 -198.17152 0 50600 -198.17152 -198.17152 0.03499667 0.031712534 0.035358354 0.037919123 -198.17152 0 50700 -198.17152 -198.17152 -0.0017445797 -0.0020752993 -0.0053552393 0.0021967994 -198.17152 0 50800 -198.17152 -198.17152 -5.7177401e-05 -5.0144091e-05 -0.00011033716 -1.1050954e-05 -198.17152 0 50900 -198.17152 -198.17152 -2.7402034e-07 3.0168052e-06 -1.8948361e-06 -1.9440301e-06 -198.17152 0 50951 -198.17152 -198.17152 2.4524395e-07 9.896781e-07 1.3622551e-06 -1.6162013e-06 -198.17152 0 Loop time of 10.7242 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503914 -198.171518964 -198.171518964 Force two-norm initial, final = 0.0748749 1.35026e-08 Force max component initial, final = 0.0612842 5.18616e-09 Final line search alpha, max atom move = 1 5.18616e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7881 | 9.7881 | 9.7881 | 0.0 | 91.27 Neigh | 0.035195 | 0.035195 | 0.035195 | 0.0 | 0.33 Comm | 0.25774 | 0.25774 | 0.25774 | 0.0 | 2.40 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.6416 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50951 -198.17152 -198.17152 0.00012014352 0.00051545036 0.00011221073 -0.00026723052 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50951 -198.17152 -198.17152 0.00012014352 0.00051545036 0.00011221073 -0.00026723052 -198.17152 0 50987 -198.17152 -198.17152 4.7056281e-08 -1.0875224e-07 -1.1073678e-07 3.6065787e-07 -198.17152 0 Loop time of 0.591511 on 1 procs for 36 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 = -198.171518829 -198.171518829 -198.171518829 Force two-norm initial, final = 1.96507e-06 2.22718e-08 Force max component initial, final = 1.65396e-06 9.18625e-09 Final line search alpha, max atom move = 0.5 4.59312e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Other | | 0.06266 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50987 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50987 -198.17152 -198.17152 0.00011987898 0.00051489369 0.00011040125 -0.00026565799 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50987 -198.17152 -198.17152 0.00011987898 0.00051489369 0.00011040125 -0.00026565799 -198.17152 0 51000 -198.17152 -198.17152 1.9392435e-08 -1.2440041e-05 1.5408125e-05 -2.9099065e-06 -198.17152 0 51100 -198.17152 -198.17152 -2.2252415e-07 -5.4026051e-06 -4.9582587e-06 9.6932913e-06 -198.17152 0 51200 -198.17152 -198.17152 -9.9128985e-07 2.4209238e-07 7.8456796e-07 -4.0005299e-06 -198.17152 0 51288 -198.17152 -198.17152 2.4769158e-06 3.6756393e-06 3.809862e-06 -5.4753909e-08 -198.17152 0 Loop time of 4.96636 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518695 -198.171518695 -198.171518695 Force two-norm initial, final = 1.96005e-06 1.71694e-08 Force max component initial, final = 1.65218e-06 1.2225e-08 Final line search alpha, max atom move = 1 1.2225e-08 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6472 | 4.6472 | 4.6472 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055766 | 0.055766 | 0.055766 | 0.0 | 1.12 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.01 Other | | 0.2627 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51288 -198.17152 -198.17152 0.00012224248 0.00051921988 0.00011398532 -0.00026647775 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51288 -198.17152 -198.17152 0.00012224248 0.00051921988 0.00011398532 -0.00026647775 -198.17152 0 51300 -198.17152 -198.17152 3.333718e-06 -0.00010479364 -5.7355976e-05 0.00017215077 -198.17152 0 51400 -198.17152 -198.17152 -1.3906903e-06 -2.1740131e-06 -9.8100438e-07 -1.0170533e-06 -198.17152 0 51500 -198.17152 -198.17152 -2.1607676e-07 -4.8121087e-08 -3.9940931e-07 -2.006999e-07 -198.17152 0 51563 -198.17152 -198.17152 -7.5600166e-08 -2.4675156e-07 2.0046149e-07 -1.8051042e-07 -198.17152 0 Loop time of 4.53892 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151856 -198.17151856 -198.17151856 Force two-norm initial, final = 1.97491e-06 1.17607e-09 Force max component initial, final = 1.66606e-06 7.9177e-10 Final line search alpha, max atom move = 1 7.9177e-10 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3029 | 4.3029 | 4.3029 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074769 | 0.074769 | 0.074769 | 0.0 | 1.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.01 Other | | 0.1606 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51563 -198.17152 -198.17152 0.00011962359 0.00051583924 0.0001100394 -0.00026700788 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51563 -198.17152 -198.17152 0.00011962359 0.00051583924 0.0001100394 -0.00026700788 -198.17152 0 51564 -198.17152 -198.17152 -9.3617897e-05 -5.7983966e-05 -0.00014499653 -7.7873197e-05 -198.17152 0 Loop time of 0.0244579 on 1 procs for 1 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 = -198.171518426 -198.171518426 -198.171518426 Force two-norm initial, final = 1.96418e-06 7.55153e-07 Force max component initial, final = 1.65521e-06 4.65261e-07 Final line search alpha, max atom move = 1 4.65261e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024193 | 0.024193 | 0.024193 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0001881 | | | 0.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51564 -198.17152 -198.17152 2.6014992e-05 0.00045864355 -3.5493894e-05 -0.00034510468 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51564 -198.17152 -198.17152 2.6014992e-05 0.00045864355 -3.5493894e-05 -0.00034510468 -198.17152 0 51600 -198.17152 -198.17152 1.6345764e-06 -3.8629164e-05 5.5604132e-05 -1.2071239e-05 -198.17152 0 51604 -198.17152 -198.17152 -2.8369502e-08 1.9616668e-08 -1.141849e-07 9.4597287e-09 -198.17152 0 Loop time of 0.679802 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518291 -198.171518291 -198.171518291 Force two-norm initial, final = 2.10658e-06 4.09869e-08 Force max component initial, final = 1.47168e-06 1.20513e-08 Final line search alpha, max atom move = 0.5 6.02567e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65122 | 0.65122 | 0.65122 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Other | | 0.02649 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51604 -198.17152 -198.17152 0.00011953807 0.0005171891 0.0001090517 -0.0002676266 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51604 -198.17152 -198.17152 0.00011953807 0.0005171891 0.0001090517 -0.0002676266 -198.17152 0 51700 -198.17152 -198.17152 -5.2218234e-08 -5.5260158e-08 -4.2137171e-08 -5.9257371e-08 -198.17152 0 51800 -198.17152 -198.17152 2.3548075e-09 6.534895e-09 1.4869728e-09 -9.574453e-10 -198.17152 0 51865 -198.17152 -198.17152 4.4627403e-10 2.9481914e-09 -1.2670513e-09 -3.42318e-10 -198.17152 0 Loop time of 4.28213 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518157 -198.171518157 -198.171518157 Force two-norm initial, final = 1.9686e-06 1.0631e-11 Force max component initial, final = 1.65954e-06 9.46008e-12 Final line search alpha, max atom move = 1 9.46008e-12 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9803 | 3.9803 | 3.9803 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053744 | 0.053744 | 0.053744 | 0.0 | 1.26 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.01 Other | | 0.2475 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51865 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51865 -198.17152 -198.17152 0.00011950054 0.00051771426 0.00010882808 -0.00026804073 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51865 -198.17152 -198.17152 0.00011950054 0.00051771426 0.00010882808 -0.00026804073 -198.17152 0 51900 -198.17152 -198.17152 3.2751641e-08 2.2386137e-07 -2.3090195e-07 1.052955e-07 -198.17152 0 51906 -198.17152 -198.17152 -1.011671e-08 -3.538486e-08 -7.7265388e-08 8.2300118e-08 -198.17152 0 Loop time of 0.677146 on 1 procs for 41 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518023 -198.171518023 -198.171518023 Force two-norm initial, final = 1.97002e-06 2.04944e-08 Force max component initial, final = 1.66123e-06 6.1938e-09 Final line search alpha, max atom move = 0.5 3.0969e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61173 | 0.61173 | 0.61173 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Other | | 0.06321 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51906 -198.17152 -198.17152 0.00011942363 0.00051821768 0.00010841557 -0.00026836236 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51906 -198.17152 -198.17152 0.00011942363 0.00051821768 0.00010841557 -0.00026836236 -198.17152 0 51978 -198.17152 -198.17152 1.2096307e-06 1.1502377e-06 1.2186041e-06 1.2600502e-06 -198.17152 0 Loop time of 1.19508 on 1 procs for 72 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 = -198.17151789 -198.17151789 -198.17151789 Force two-norm initial, final = 1.97171e-06 8.59569e-09 Force max component initial, final = 1.66284e-06 4.04322e-09 Final line search alpha, max atom move = 0.5 2.02161e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036857 | 0.0036857 | 0.0036857 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Other | | 0.03139 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51978 -198.17152 -198.17152 0.00012057704 0.0005199451 0.00010937494 -0.00026758893 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51978 -198.17152 -198.17152 0.00012057704 0.0005199451 0.00010937494 -0.00026758893 -198.17152 0 52000 -198.17152 -198.17152 -1.789073e-08 -6.5227043e-06 -4.9415179e-06 1.141055e-05 -198.17152 0 52100 -198.17152 -198.17152 2.5056209e-06 4.640561e-06 2.1027175e-07 2.66603e-06 -198.17152 0 52200 -198.17152 -198.17152 3.5729178e-06 7.47386e-06 -5.4739913e-07 3.7922926e-06 -198.17152 0 52300 -198.17152 -198.17152 6.607364e-08 1.6053568e-07 -3.3760604e-08 7.1445844e-08 -198.17152 0 52400 -198.17152 -198.17152 -7.3056725e-08 -1.2951375e-07 -9.1063348e-09 -8.055009e-08 -198.17152 0 52500 -198.17152 -198.17152 -3.193734e-09 -3.0248521e-09 -3.4002515e-09 -3.1560982e-09 -198.17152 0 52548 -198.17152 -198.17152 2.3111539e-09 -1.490392e-09 1.7816413e-10 8.2456895e-09 -198.17152 0 Loop time of 9.28684 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517756 -198.171517756 -198.171517756 Force two-norm initial, final = 1.97584e-06 2.73785e-11 Force max component initial, final = 1.66839e-06 2.64586e-11 Final line search alpha, max atom move = 1 2.64586e-11 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.527 | 8.527 | 8.527 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17086 | 0.17086 | 0.17086 | 0.0 | 1.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.01 Other | | 0.5875 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52548 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52548 -198.17152 -198.17152 0.00011930334 0.00051933515 0.00010782 -0.00026924513 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52548 -198.17152 -198.17152 0.00011930334 0.00051933515 0.00010782 -0.00026924513 -198.17152 0 52549 -198.17152 -198.17152 -9.3703457e-05 -5.804221e-05 -0.00014586098 -7.7207182e-05 -198.17152 0 Loop time of 0.0245349 on 1 procs for 1 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 = -198.171517623 -198.171517623 -198.171517623 Force two-norm initial, final = 1.97554e-06 7.56263e-07 Force max component initial, final = 1.66643e-06 4.68035e-07 Final line search alpha, max atom move = 1 4.68035e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024288 | 0.024288 | 0.024288 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.01 Other | | 0.0001731 | | | 0.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52549 -198.17152 -198.17152 2.5531241e-05 0.0004618359 -3.8377538e-05 -0.00034686464 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52549 -198.17152 -198.17152 2.5531241e-05 0.0004618359 -3.8377538e-05 -0.00034686464 -198.17152 0 52600 -198.17152 -198.17152 -1.5627047e-07 -2.154695e-06 1.940685e-06 -2.5480143e-07 -198.17152 0 52621 -198.17152 -198.17152 -1.5550156e-07 2.4572177e-06 2.1952068e-06 -5.1189292e-06 -198.17152 0 Loop time of 1.17735 on 1 procs for 72 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151749 -198.17151749 -198.17151749 Force two-norm initial, final = 2.11732e-06 2.56776e-08 Force max component initial, final = 1.48193e-06 1.64255e-08 Final line search alpha, max atom move = 0.5 8.21274e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036356 | 0.0036356 | 0.0036356 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Other | | 0.08844 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52621 -198.17152 -198.17152 0.00011901277 0.00052287736 0.00010934195 -0.00027518099 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52621 -198.17152 -198.17152 0.00011901277 0.00052287736 0.00010934195 -0.00027518099 -198.17152 0 52689 -198.17152 -198.17152 -1.1371605e-08 -2.3296705e-07 2.4358524e-07 -4.4733012e-08 -198.17152 0 Loop time of 1.12591 on 1 procs for 68 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517357 -198.171517357 -198.171517357 Force two-norm initial, final = 1.99243e-06 5.93195e-09 Force max component initial, final = 1.6778e-06 1.39861e-09 Final line search alpha, max atom move = 0.5 6.99303e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023852 | 0.023852 | 0.023852 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Other | | 0.04709 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52689 -198.17152 -198.17152 0.00011909058 0.00052072896 0.00010705384 -0.00027051107 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52689 -198.17152 -198.17152 0.00011909058 0.00052072896 0.00010705384 -0.00027051107 -198.17152 0 52700 -198.17152 -198.17152 -6.0765741e-06 -5.8022286e-06 -5.9500288e-06 -6.4774648e-06 -198.17152 0 52794 -198.17152 -198.17152 -1.0315559e-08 -6.2813795e-09 -2.0392885e-08 -4.2724112e-09 -198.17152 0 Loop time of 1.71569 on 1 procs for 105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517224 -198.171517224 -198.171517224 Force two-norm initial, final = 1.98069e-06 7.17485e-11 Force max component initial, final = 1.6709e-06 6.54362e-11 Final line search alpha, max atom move = 1 6.54362e-11 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6207 | 1.6207 | 1.6207 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 1.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Other | | 0.06909 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52794 -198.17152 -198.17152 0.00011902525 0.00052149738 0.00010645331 -0.00027087493 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52794 -198.17152 -198.17152 0.00011902525 0.00052149738 0.00010645331 -0.00027087493 -198.17152 0 52800 -198.17152 -198.17152 -1.5034984e-05 -1.277789e-05 -1.5565146e-05 -1.6761915e-05 -198.17152 0 52859 -198.17152 -198.17152 8.1023631e-09 -2.646774e-07 2.5285134e-07 3.6133146e-08 -198.17152 0 Loop time of 1.0802 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517091 -198.171517091 -198.171517091 Force two-norm initial, final = 1.98294e-06 1.00778e-08 Force max component initial, final = 1.67337e-06 2.66786e-09 Final line search alpha, max atom move = 0.5 1.33393e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032802 | 0.0032802 | 0.0032802 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Other | | 0.03036 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52859 -198.17152 -198.17152 0.00011897728 0.00052178075 0.00010639003 -0.00027123895 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52859 -198.17152 -198.17152 0.00011897728 0.00052178075 0.00010639003 -0.00027123895 -198.17152 0 52900 -198.17152 -198.17152 -1.6982345e-07 3.3143392e-05 -4.3372017e-05 9.719155e-06 -198.17152 0 53000 -198.17152 -198.17152 8.2777577e-09 9.4137677e-09 1.0377025e-08 5.0424799e-09 -198.17152 0 53100 -198.17152 -198.17152 -3.7794344e-10 -1.2478096e-10 -4.4791448e-10 -5.611349e-10 -198.17152 0 53195 -198.17152 -198.17152 -2.7938208e-10 3.5605113e-11 -3.8296996e-10 -4.907814e-10 -198.17152 0 Loop time of 5.50588 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516959 -198.171516959 -198.171516959 Force two-norm initial, final = 1.98423e-06 3.05192e-12 Force max component initial, final = 1.67428e-06 1.57481e-12 Final line search alpha, max atom move = 1 1.57481e-12 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0294 | 5.0294 | 5.0294 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073785 | 0.073785 | 0.073785 | 0.0 | 1.34 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.01 Other | | 0.4019 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53195 -198.17152 -198.17152 0.00011890255 0.00052258719 0.0001058003 -0.00027167983 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53195 -198.17152 -198.17152 0.00011890255 0.00052258719 0.0001058003 -0.00027167983 -198.17152 0 53200 -198.17152 -198.17152 2.427554e-05 3.5831482e-05 2.5903692e-05 1.1091446e-05 -198.17152 0 53265 -198.17152 -198.17152 -4.0030163e-09 1.1520399e-08 -6.1620583e-09 -1.7367389e-08 -198.17152 0 Loop time of 1.15598 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516826 -198.171516826 -198.171516826 Force two-norm initial, final = 1.98668e-06 5.05311e-09 Force max component initial, final = 1.67686e-06 1.59536e-09 Final line search alpha, max atom move = 0.5 7.9768e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 2.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Other | | 0.1247 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53265 -198.17152 -198.17152 0.00011883249 0.00052314052 0.00010545798 -0.00027210102 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53265 -198.17152 -198.17152 0.00011883249 0.00052314052 0.00010545798 -0.00027210102 -198.17152 0 53300 -198.17152 -198.17152 2.1098945e-07 5.0745493e-07 -1.9144628e-07 3.169597e-07 -198.17152 0 53400 -198.17152 -198.17152 -6.9472943e-09 -2.2673483e-08 -4.8720405e-09 6.703641e-09 -198.17152 0 53477 -198.17152 -198.17152 1.1296075e-09 8.0132832e-10 1.6706545e-09 9.1683957e-10 -198.17152 0 Loop time of 3.48529 on 1 procs for 212 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516694 -198.171516694 -198.171516694 Force two-norm initial, final = 1.98863e-06 7.89806e-12 Force max component initial, final = 1.67864e-06 5.36075e-12 Final line search alpha, max atom move = 1 5.36075e-12 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.185 | 3.185 | 3.185 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051279 | 0.051279 | 0.051279 | 0.0 | 1.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.01 Other | | 0.2485 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53477 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53477 -198.17152 -198.17152 0.00011877125 0.00052367155 0.00010512925 -0.00027248704 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53477 -198.17152 -198.17152 0.00011877125 0.00052367155 0.00010512925 -0.00027248704 -198.17152 0 53500 -198.17152 -198.17152 1.0716524e-07 4.6126414e-06 3.7397963e-06 -8.030942e-06 -198.17152 0 53513 -198.17152 -198.17152 2.7566791e-07 1.9344326e-07 1.0870888e-07 5.2485157e-07 -198.17152 0 Loop time of 0.591433 on 1 procs for 36 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 = -198.171516562 -198.171516562 -198.171516562 Force two-norm initial, final = 1.9904e-06 1.91975e-08 Force max component initial, final = 1.68034e-06 7.90608e-09 Final line search alpha, max atom move = 0.5 3.95304e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54323 | 0.54323 | 0.54323 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 3.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Other | | 0.02594 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53513 -198.17152 -198.17152 0.00011897941 0.00052440592 0.00010489978 -0.00027236748 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53513 -198.17152 -198.17152 0.00011897941 0.00052440592 0.00010489978 -0.00027236748 -198.17152 0 53600 -198.17152 -198.17152 1.5622753e-08 -9.4270008e-08 1.4556142e-07 -4.4231507e-09 -198.17152 0 53700 -198.17152 -198.17152 -1.5327398e-10 4.0994298e-10 -1.3781376e-09 5.0837269e-10 -198.17152 0 53791 -198.17152 -198.17152 5.6893704e-10 -8.8220945e-11 9.7277738e-10 8.2225469e-10 -198.17152 0 Loop time of 4.56055 on 1 procs for 278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151643 -198.17151643 -198.17151643 Force two-norm initial, final = 1.99219e-06 4.39036e-12 Force max component initial, final = 1.6827e-06 3.12142e-12 Final line search alpha, max atom move = 1 3.12142e-12 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1976 | 4.1976 | 4.1976 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 1.20 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Other | | 0.3076 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53791 -198.17152 -198.17152 0.00011863797 0.00052475419 0.00010445554 -0.00027329583 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53791 -198.17152 -198.17152 0.00011863797 0.00052475419 0.00010445554 -0.00027329583 -198.17152 0 53800 -198.17152 -198.17152 -1.9156801e-08 1.2708044e-06 -1.8709316e-06 5.4265677e-07 -198.17152 0 53900 -198.17152 -198.17152 2.9317756e-09 9.9076207e-10 6.431946e-09 1.3726189e-09 -198.17152 0 54000 -198.17152 -198.17152 1.248045e-09 3.60425e-09 3.8096123e-09 -3.6697274e-09 -198.17152 0 54081 -198.17152 -198.17152 -5.8067592e-11 -2.1026523e-10 -2.7931821e-10 3.1538067e-10 -198.17152 0 Loop time of 4.73342 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516299 -198.171516299 -198.171516299 Force two-norm initial, final = 1.99412e-06 2.01555e-12 Force max component initial, final = 1.68382e-06 1.01199e-12 Final line search alpha, max atom move = 1 1.01199e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4336 | 4.4336 | 4.4336 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055086 | 0.055086 | 0.055086 | 0.0 | 1.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.44 Other | | 0.2237 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54081 -198.17152 -198.17152 0.00011857099 0.00052529586 0.00010411778 -0.00027370068 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54081 -198.17152 -198.17152 0.00011857099 0.00052529586 0.00010411778 -0.00027370068 -198.17152 0 54100 -198.17152 -198.17152 -1.2776758e-05 6.6571362e-05 -9.9130532e-05 -5.7711026e-06 -198.17152 0 54200 -198.17152 -198.17152 -7.1584029e-08 -6.2739188e-08 -8.1711318e-08 -7.0301581e-08 -198.17152 0 54300 -198.17152 -198.17152 1.5167308e-10 9.0298458e-11 -4.6463906e-10 8.2935984e-10 -198.17152 0 54344 -198.17152 -198.17152 -9.7110872e-11 -1.3703508e-10 1.5432934e-10 -3.0862687e-10 -198.17152 0 Loop time of 4.25513 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516167 -198.171516167 -198.171516167 Force two-norm initial, final = 1.99598e-06 1.51995e-12 Force max component initial, final = 1.68556e-06 9.90314e-13 Final line search alpha, max atom move = 1 9.90314e-13 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9169 | 3.9169 | 3.9169 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086258 | 0.086258 | 0.086258 | 0.0 | 2.03 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.01 Other | | 0.2513 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54344 -198.17152 -198.17152 0.00011850454 0.00052583763 0.00010378167 -0.00027410569 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54344 -198.17152 -198.17152 0.00011850454 0.00052583763 0.00010378167 -0.00027410569 -198.17152 0 54400 -198.17152 -198.17152 -1.0124075e-07 1.7644599e-06 -1.7612168e-06 -3.0696539e-07 -198.17152 0 54413 -198.17152 -198.17152 1.9924326e-07 1.8256725e-07 2.0254362e-07 2.1261891e-07 -198.17152 0 Loop time of 1.13059 on 1 procs for 69 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516036 -198.171516036 -198.171516036 Force two-norm initial, final = 1.99784e-06 5.22164e-09 Force max component initial, final = 1.68729e-06 1.68109e-09 Final line search alpha, max atom move = 0.5 8.40546e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Other | | 0.07159 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54413 -198.17152 -198.17152 0.00011863754 0.00052656215 0.00010364753 -0.00027429706 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54413 -198.17152 -198.17152 0.00011863754 0.00052656215 0.00010364753 -0.00027429706 -198.17152 0 54500 -198.17152 -198.17152 5.085885e-07 3.8946878e-07 -1.0499195e-07 1.2412887e-06 -198.17152 0 54558 -198.17152 -198.17152 -7.2571327e-08 -5.1214211e-08 -8.2029542e-08 -8.447023e-08 -198.17152 0 Loop time of 2.39439 on 1 procs for 145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515905 -198.171515905 -198.171515905 Force two-norm initial, final = 2.00013e-06 4.15869e-10 Force max component initial, final = 1.68962e-06 2.71046e-10 Final line search alpha, max atom move = 1 2.71046e-10 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2263 | 2.2263 | 2.2263 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048026 | 0.048026 | 0.048026 | 0.0 | 2.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Other | | 0.1197 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54558 -198.17152 -198.17152 0.00011829936 0.00052687012 0.00010302646 -0.00027499849 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54558 -198.17152 -198.17152 0.00011829936 0.00052687012 0.00010302646 -0.00027499849 -198.17152 0 54600 -198.17152 -198.17152 1.5386704e-05 -4.8761723e-07 3.5801292e-05 1.0846437e-05 -198.17152 0 54649 -198.17152 -198.17152 -3.6259406e-06 4.6181404e-06 -1.2109571e-05 -3.3863911e-06 -198.17152 0 Loop time of 1.50301 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 = energy tolerance Energy initial, next-to-last, final = -198.171515774 -198.171515774 -198.171515774 Force two-norm initial, final = 2.00151e-06 4.68683e-08 Force max component initial, final = 1.69061e-06 3.88569e-08 Final line search alpha, max atom move = 1 3.88569e-08 Iterations, force evaluations = 91 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045376 | 0.0045376 | 0.0045376 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Other | | 0.1362 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54649 -198.17152 -198.17152 0.00011467964 0.00053208126 9.0662374e-05 -0.0002787047 -198.17152 0 Loop time of 2.86102e-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 | | 2.861e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54649 -198.17152 -198.17152 0.00011467964 0.00053208126 9.0662374e-05 -0.0002787047 -198.17152 0 54700 -198.17152 -198.17152 3.6401696e-07 -4.2208904e-05 -3.1605597e-05 7.4906553e-05 -198.17152 0 54800 -198.17152 -198.17152 -1.4871331e-09 -9.7987183e-10 -2.3965237e-09 -1.0850037e-09 -198.17152 0 54835 -198.17152 -198.17152 6.6190799e-10 7.8767822e-09 2.8179208e-10 -6.1728503e-09 -198.17152 0 Loop time of 3.04863 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515643 -198.171515643 -198.171515643 Force two-norm initial, final = 2.01488e-06 3.22549e-11 Force max component initial, final = 1.70733e-06 2.52748e-11 Final line search alpha, max atom move = 1 2.52748e-11 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7779 | 2.7779 | 2.7779 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 3.38 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Other | | 0.1672 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54835 -198.17152 -198.17152 0.00011823989 0.00052801279 0.00010243571 -0.00027572882 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54835 -198.17152 -198.17152 0.00011823989 0.00052801279 0.00010243571 -0.00027572882 -198.17152 0 54876 -198.17152 -198.17152 -2.851981e-08 -1.390287e-07 -1.4620662e-07 1.9967589e-07 -198.17152 0 Loop time of 0.682917 on 1 procs for 41 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515512 -198.171515512 -198.171515512 Force two-norm initial, final = 2.00534e-06 2.05014e-08 Force max component initial, final = 1.69427e-06 6.16437e-09 Final line search alpha, max atom move = 0.5 3.08219e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65419 | 0.65419 | 0.65419 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Other | | 0.0266 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54876 -198.17152 -198.17152 0.00011814435 0.00052840763 0.00010195271 -0.0002759273 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54876 -198.17152 -198.17152 0.00011814435 0.00052840763 0.00010195271 -0.0002759273 -198.17152 0 54900 -198.17152 -198.17152 3.8754127e-07 5.732242e-05 -0.00011531404 5.9154238e-05 -198.17152 0 54940 -198.17152 -198.17152 1.4871288e-09 -1.4717369e-07 8.6905169e-08 6.4729903e-08 -198.17152 0 Loop time of 1.0567 on 1 procs for 64 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515382 -198.171515382 -198.171515382 Force two-norm initial, final = 2.00655e-06 1.17382e-08 Force max component initial, final = 1.69554e-06 3.16821e-09 Final line search alpha, max atom move = 0.5 1.5841e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98235 | 0.98235 | 0.98235 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032277 | 0.0032277 | 0.0032277 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Other | | 0.07098 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54940 -198.17152 -198.17152 0.00011810798 0.00052894122 0.00010184929 -0.00027646657 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54940 -198.17152 -198.17152 0.00011810798 0.00052894122 0.00010184929 -0.00027646657 -198.17152 0 55000 -198.17152 -198.17152 -3.5304721e-08 -8.8752627e-07 9.0434008e-07 -1.2272797e-07 -198.17152 0 55011 -198.17152 -198.17152 1.441159e-09 -9.7384566e-08 1.1224632e-07 -1.0538273e-08 -198.17152 0 Loop time of 1.17428 on 1 procs for 71 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 = -198.171515251 -198.171515251 -198.171515251 Force two-norm initial, final = 2.00867e-06 2.59061e-09 Force max component initial, final = 1.69725e-06 8.00947e-10 Final line search alpha, max atom move = 0.5 4.00474e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035739 | 0.0035739 | 0.0035739 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Other | | 0.08847 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55011 -198.17152 -198.17152 0.00011804155 0.00052953277 0.00010153811 -0.00027694622 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55011 -198.17152 -198.17152 0.00011804155 0.00052953277 0.00010153811 -0.00027694622 -198.17152 0 55100 -198.17152 -198.17152 1.4381718e-06 1.3379141e-06 1.538104e-06 1.4384973e-06 -198.17152 0 55200 -198.17152 -198.17152 8.7780664e-09 1.8156896e-08 -1.0189329e-08 1.8366632e-08 -198.17152 0 55272 -198.17152 -198.17152 1.6931875e-09 3.3837472e-09 -1.1876009e-09 2.883416e-09 -198.17152 0 Loop time of 4.34744 on 1 procs for 261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515121 -198.171515121 -198.171515121 Force two-norm initial, final = 2.01082e-06 2.05093e-11 Force max component initial, final = 1.69915e-06 1.08577e-11 Final line search alpha, max atom move = 1 1.08577e-11 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0775 | 4.0775 | 4.0775 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053976 | 0.053976 | 0.053976 | 0.0 | 1.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Other | | 0.2154 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55272 -198.17151 -198.17151 0.00011797545 0.00053017527 0.00010108813 -0.00027733706 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55272 -198.17151 -198.17151 0.00011797545 0.00053017527 0.00010108813 -0.00027733706 -198.17151 0 55300 -198.17151 -198.17151 3.6238026e-06 4.1486272e-05 3.1541209e-05 -6.2156073e-05 -198.17151 0 55400 -198.17151 -198.17151 -1.0628e-07 -1.9561346e-07 -4.804075e-08 -7.5185784e-08 -198.17151 0 55500 -198.17151 -198.17151 -5.2409981e-08 2.8753423e-07 -3.1027406e-07 -1.3449011e-07 -198.17151 0 55600 -198.17151 -198.17151 -2.944284e-08 1.3366599e-07 -1.4943513e-07 -7.2559378e-08 -198.17151 0 55700 -198.17151 -198.17151 1.5383672e-10 -4.7807339e-10 2.6527078e-11 9.1305647e-10 -198.17151 0 55800 -198.17151 -198.17151 -6.8358123e-11 -5.8351272e-11 -1.4746088e-09 1.3278857e-09 -198.17151 0 55856 -198.17151 -198.17151 7.977943e-11 1.294959e-10 9.8869318e-10 -8.7885079e-10 -198.17151 0 Loop time of 9.58148 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514991 -198.171514991 -198.171514991 Force two-norm initial, final = 2.01281e-06 4.63553e-12 Force max component initial, final = 1.70121e-06 3.17249e-12 Final line search alpha, max atom move = 1 3.17249e-12 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7765 | 8.7765 | 8.7765 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 1.54 Output | 0.020552 | 0.020552 | 0.020552 | 0.0 | 0.21 Modify | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.19 Other | | 0.6194 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55856 -198.17151 -198.17151 0.0001179075 0.00053071384 0.00010075381 -0.00027774517 -198.17151 0 Loop time of 1.3113e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.311e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55856 -198.17151 -198.17151 0.0001179075 0.00053071384 0.00010075381 -0.00027774517 -198.17151 0 55900 -198.17151 -198.17151 1.2003144e-06 3.1066219e-06 -8.2040783e-07 1.3147292e-06 -198.17151 0 56000 -198.17151 -198.17151 7.8898219e-07 7.7495813e-07 9.5111953e-07 6.4086893e-07 -198.17151 0 56035 -198.17151 -198.17151 -2.8110663e-08 -9.1906109e-08 9.8131384e-09 -2.2390185e-09 -198.17151 0 Loop time of 3.17528 on 1 procs for 179 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 = -198.171514862 -198.171514862 -198.171514862 Force two-norm initial, final = 2.01468e-06 1.11326e-09 Force max component initial, final = 1.70294e-06 2.94906e-10 Final line search alpha, max atom move = 1 2.94906e-10 Iterations, force evaluations = 179 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9421 | 2.9421 | 2.9421 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045753 | 0.045753 | 0.045753 | 0.0 | 1.44 Output | 0.016409 | 0.016409 | 0.016409 | 0.0 | 0.52 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Other | | 0.1706 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56035 -198.17151 -198.17151 0.00011781295 0.00053116358 0.00010042612 -0.00027815085 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56035 -198.17151 -198.17151 0.00011781295 0.00053116358 0.00010042612 -0.00027815085 -198.17151 0 56100 -198.17151 -198.17151 -7.3405406e-09 1.6265985e-06 -1.6507248e-06 2.1046375e-09 -198.17151 0 56145 -198.17151 -198.17151 4.9794819e-09 -2.3938197e-08 2.7488021e-08 1.1388622e-08 -198.17151 0 Loop time of 1.80945 on 1 procs for 110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514732 -198.171514732 -198.171514732 Force two-norm initial, final = 2.01624e-06 1.46648e-10 Force max component initial, final = 1.70438e-06 8.82029e-11 Final line search alpha, max atom move = 1 8.82029e-11 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6766 | 1.6766 | 1.6766 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055249 | 0.0055249 | 0.0055249 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Other | | 0.127 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56145 -198.17151 -198.17151 0.00011777967 0.00053177328 0.00010010727 -0.00027854156 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56145 -198.17151 -198.17151 0.00011777967 0.00053177328 0.00010010727 -0.00027854156 -198.17151 0 56200 -198.17151 -198.17151 6.6762023e-07 -3.7855651e-05 -9.1490372e-06 4.9007549e-05 -198.17151 0 56300 -198.17151 -198.17151 1.5064537e-08 -3.9660573e-08 3.3445834e-08 5.140835e-08 -198.17151 0 56368 -198.17151 -198.17151 -1.8025338e-09 -1.4145661e-09 -2.0675334e-09 -1.9255019e-09 -198.17151 0 Loop time of 3.60281 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514603 -198.171514603 -198.171514603 Force two-norm initial, final = 2.01837e-06 1.564e-11 Force max component initial, final = 1.70634e-06 6.63425e-12 Final line search alpha, max atom move = 1 6.63425e-12 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4232 | 3.4232 | 3.4232 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031334 | 0.031334 | 0.031334 | 0.0 | 0.87 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.016731 | 0.016731 | 0.016731 | 0.0 | 0.46 Other | | 0.1314 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56368 -198.17151 -198.17151 0.00011770653 0.00053233759 9.9741188e-05 -0.0002789592 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56368 -198.17151 -198.17151 0.00011770653 0.00053233759 9.9741188e-05 -0.0002789592 -198.17151 0 56390 -198.17151 -198.17151 -1.4113229e-07 -1.2805242e-05 -1.0231304e-05 2.261315e-05 -198.17151 0 Loop time of 0.37147 on 1 procs for 22 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514473 -198.171514473 -198.171514473 Force two-norm initial, final = 2.02031e-06 9.54109e-08 Force max component initial, final = 1.70815e-06 7.25605e-08 Final line search alpha, max atom move = 1 7.25605e-08 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34662 | 0.34662 | 0.34662 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Other | | 0.0237 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56390 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56390 -198.17151 -198.17151 0.00011750084 0.0005200755 8.917544e-05 -0.00025674842 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56390 -198.17151 -198.17151 0.00011750084 0.0005200755 8.917544e-05 -0.00025674842 -198.17151 0 56400 -198.17151 -198.17151 1.828221e-05 1.8984109e-05 1.8617619e-05 1.7244902e-05 -198.17151 0 56434 -198.17151 -198.17151 -1.7077124e-07 6.8742392e-06 5.4094693e-06 -1.2796022e-05 -198.17151 0 Loop time of 0.705355 on 1 procs for 44 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 = -198.171514344 -198.171514344 -198.171514344 Force two-norm initial, final = 1.95109e-06 6.58497e-08 Force max component initial, final = 1.66881e-06 4.10596e-08 Final line search alpha, max atom move = 1 4.10596e-08 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65561 | 0.65561 | 0.65561 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 3.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Other | | 0.02712 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56434 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56434 -198.17151 -198.17151 0.00011740483 0.00054029676 0.00010447966 -0.00029256194 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56434 -198.17151 -198.17151 0.00011740483 0.00054029676 0.00010447966 -0.00029256194 -198.17151 0 56470 -198.17151 -198.17151 7.8247862e-08 -5.9409913e-07 -3.1844597e-07 1.1472887e-06 -198.17151 0 Loop time of 0.589422 on 1 procs for 36 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514215 -198.171514215 -198.171514215 Force two-norm initial, final = 2.06437e-06 3.65651e-08 Force max component initial, final = 1.73369e-06 1.46997e-08 Final line search alpha, max atom move = 0.5 7.34986e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022155 | 0.022155 | 0.022155 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Other | | 0.00536 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56470 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56470 -198.17151 -198.17151 0.00011758751 0.00053337021 9.841524e-05 -0.00027902293 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56470 -198.17151 -198.17151 0.00011758751 0.00053337021 9.841524e-05 -0.00027902293 -198.17151 0 56500 -198.17151 -198.17151 2.2108522e-06 2.8453948e-06 7.4372356e-07 3.0434383e-06 -198.17151 0 56541 -198.17151 -198.17151 -3.0349632e-08 -3.0208798e-06 2.9717352e-06 -4.1904209e-08 -198.17151 0 Loop time of 1.15626 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514086 -198.171514086 -198.171514086 Force two-norm initial, final = 2.02288e-06 2.02209e-08 Force max component initial, final = 1.71146e-06 9.69332e-09 Final line search alpha, max atom move = 1 9.69332e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Other | | 0.09216 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56541 -198.17151 -198.17151 0.00011741254 0.00053148517 0.0001013689 -0.00028061646 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56541 -198.17151 -198.17151 0.00011741254 0.00053148517 0.0001013689 -0.00028061646 -198.17151 0 56600 -198.17151 -198.17151 3.87631e-08 1.1258993e-06 -3.6356554e-08 -9.732534e-07 -198.17151 0 56700 -198.17151 -198.17151 -1.3188484e-08 -3.2548043e-08 2.8044843e-09 -9.8218933e-09 -198.17151 0 56795 -198.17151 -198.17151 8.5054378e-10 6.5418968e-10 1.1712417e-09 7.2619994e-10 -198.17151 0 Loop time of 4.17853 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513958 -198.171513958 -198.171513958 Force two-norm initial, final = 2.0193e-06 5.21921e-12 Force max component initial, final = 1.70542e-06 3.75825e-12 Final line search alpha, max atom move = 1 3.75825e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8741 | 3.8741 | 3.8741 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 1.28 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Other | | 0.2503 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56795 -198.17151 -198.17151 0.00011737737 0.00053504844 9.8061839e-05 -0.00028097817 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56795 -198.17151 -198.17151 0.00011737737 0.00053504844 9.8061839e-05 -0.00028097817 -198.17151 0 56800 -198.17151 -198.17151 1.7373173e-05 2.8525873e-05 1.7507807e-05 6.0858379e-06 -198.17151 0 56900 -198.17151 -198.17151 2.2929843e-09 -1.5343547e-08 -1.2883119e-08 3.5105619e-08 -198.17151 0 57000 -198.17151 -198.17151 -8.4104647e-10 3.1000549e-09 -4.0604053e-09 -1.5627891e-09 -198.17151 0 57100 -198.17151 -198.17151 2.2500368e-09 3.2617558e-09 -1.8547567e-09 5.3431114e-09 -198.17151 0 57124 -198.17151 -198.17151 -1.0692431e-10 -1.4462908e-09 1.5079801e-09 -3.8246227e-10 -198.17151 0 Loop time of 5.36605 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513829 -198.17151383 -198.17151383 Force two-norm initial, final = 2.02972e-06 7.05878e-12 Force max component initial, final = 1.71685e-06 4.83877e-12 Final line search alpha, max atom move = 1 4.83877e-12 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9809 | 4.9809 | 4.9809 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 1.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.2786 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57124 -198.17151 -198.17151 0.00011731007 0.00053558812 9.7725618e-05 -0.00028138354 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57124 -198.17151 -198.17151 0.00011731007 0.00053558812 9.7725618e-05 -0.00028138354 -198.17151 0 57165 -198.17151 -198.17151 -6.0641673e-08 -2.7295797e-07 -2.8183043e-07 3.7286338e-07 -198.17151 0 Loop time of 0.677435 on 1 procs for 41 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513701 -198.171513701 -198.171513701 Force two-norm initial, final = 2.0316e-06 2.05529e-08 Force max component initial, final = 1.71858e-06 6.27407e-09 Final line search alpha, max atom move = 0.5 3.13704e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64858 | 0.64858 | 0.64858 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.02047 | 0.02047 | 0.02047 | 0.0 | 3.02 Other | | 0.00627 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57165 -198.17151 -198.17151 0.00011718317 0.00053585838 9.7105816e-05 -0.00028141469 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57165 -198.17151 -198.17151 0.00011718317 0.00053585838 9.7105816e-05 -0.00028141469 -198.17151 0 57200 -198.17151 -198.17151 4.2846528e-06 6.337006e-06 1.4869992e-06 5.0299532e-06 -198.17151 0 57214 -198.17151 -198.17151 1.1581152e-06 2.8401328e-06 2.30778e-06 -1.6735671e-06 -198.17151 0 Loop time of 0.798699 on 1 procs for 49 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513573 -198.171513573 -198.171513573 Force two-norm initial, final = 2.03219e-06 3.27964e-08 Force max component initial, final = 1.71945e-06 9.11335e-09 Final line search alpha, max atom move = 1 9.11335e-09 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69086 | 0.69086 | 0.69086 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039102 | 0.039102 | 0.039102 | 0.0 | 4.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Other | | 0.0686 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57214 -198.17151 -198.17151 0.00011833556 0.00053951323 9.9358861e-05 -0.00028386541 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57214 -198.17151 -198.17151 0.00011833556 0.00053951323 9.9358861e-05 -0.00028386541 -198.17151 0 57250 -198.17151 -198.17151 -9.3364054e-07 -1.2975653e-06 -1.4047229e-06 -9.8633465e-08 -198.17151 0 Loop time of 0.59515 on 1 procs for 36 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513445 -198.171513445 -198.171513445 Force two-norm initial, final = 2.04686e-06 2.79664e-08 Force max component initial, final = 1.73118e-06 1.12075e-08 Final line search alpha, max atom move = 0.5 5.60377e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54709 | 0.54709 | 0.54709 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Other | | 0.04612 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57250 -198.17151 -198.17151 0.00011617745 0.00053591734 9.5309822e-05 -0.0002826948 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57250 -198.17151 -198.17151 0.00011617745 0.00053591734 9.5309822e-05 -0.0002826948 -198.17151 0 57300 -198.17151 -198.17151 -8.4675283e-07 -1.1315709e-06 -1.1157771e-06 -2.9291049e-07 -198.17151 0 57400 -198.17151 -198.17151 1.0491605e-09 1.257882e-07 -1.4811025e-07 2.5469531e-08 -198.17151 0 57500 -198.17151 -198.17151 -1.2455318e-07 -3.4231719e-07 8.9166846e-08 -1.2050919e-07 -198.17151 0 57575 -198.17151 -198.17151 -2.6105595e-08 -3.8979007e-08 4.9393936e-08 -8.8731716e-08 -198.17151 0 Loop time of 5.6278 on 1 procs for 325 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 = -198.171513318 -198.171513318 -198.171513318 Force two-norm initial, final = 2.0334e-06 3.50918e-10 Force max component initial, final = 1.71964e-06 2.8472e-10 Final line search alpha, max atom move = 1 2.8472e-10 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1028 | 5.1028 | 5.1028 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 1.96 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.01 Other | | 0.4139 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57575 -198.17151 -198.17151 0.00011701862 0.00053771766 9.6427415e-05 -0.00028308923 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57575 -198.17151 -198.17151 0.00011701862 0.00053771766 9.6427415e-05 -0.00028308923 -198.17151 0 57600 -198.17151 -198.17151 -5.503367e-05 -2.9993224e-05 -8.0749932e-05 -5.4357855e-05 -198.17151 0 57700 -198.17151 -198.17151 2.5829463e-06 5.2730847e-06 2.742011e-06 -2.6625693e-07 -198.17151 0 57800 -198.17151 -198.17151 1.7561155e-07 -2.6605774e-07 2.1154481e-07 5.8134758e-07 -198.17151 0 57825 -198.17151 -198.17151 2.5327914e-07 3.2529728e-07 3.9186508e-07 4.2675048e-08 -198.17151 0 Loop time of 4.25939 on 1 procs for 250 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 = -198.17151319 -198.17151319 -198.17151319 Force two-norm initial, final = 2.03921e-06 1.97326e-09 Force max component initial, final = 1.72541e-06 1.25741e-09 Final line search alpha, max atom move = 1 1.25741e-09 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9677 | 3.9677 | 3.9677 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074666 | 0.074666 | 0.074666 | 0.0 | 1.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.01 Other | | 0.2164 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57825 -198.17151 -198.17151 0.00011723164 0.0005386237 9.6433376e-05 -0.00028336217 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57825 -198.17151 -198.17151 0.00011723164 0.0005386237 9.6433376e-05 -0.00028336217 -198.17151 0 57861 -198.17151 -198.17151 2.6369375e-08 -2.8804438e-07 -1.100574e-07 4.772099e-07 -198.17151 0 Loop time of 0.611744 on 1 procs for 36 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513063 -198.171513063 -198.171513063 Force two-norm initial, final = 2.04203e-06 1.93538e-08 Force max component initial, final = 1.72832e-06 7.93865e-09 Final line search alpha, max atom move = 0.5 3.96933e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60405 | 0.60405 | 0.60405 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Other | | 0.005804 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57861 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57861 -198.17151 -198.17151 0.00011693836 0.00053855209 9.5594948e-05 -0.00028333197 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57861 -198.17151 -198.17151 0.00011693836 0.00053855209 9.5594948e-05 -0.00028333197 -198.17151 0 57900 -198.17151 -198.17151 -2.8262582e-06 -1.1904379e-06 -1.652805e-06 -5.6355317e-06 -198.17151 0 57925 -198.17151 -198.17151 -2.3184464e-07 -2.8631847e-07 -2.5772465e-07 -1.5149079e-07 -198.17151 0 Loop time of 1.12909 on 1 procs for 64 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512935 -198.171512935 -198.171512935 Force two-norm initial, final = 2.04152e-06 1.40219e-08 Force max component initial, final = 1.72809e-06 3.83629e-09 Final line search alpha, max atom move = 0.5 1.91815e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99206 | 0.99206 | 0.99206 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031865 | 0.0031865 | 0.0031865 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Other | | 0.1337 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57925 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57925 -198.17151 -198.17151 0.00011661378 0.00053909564 9.5110729e-05 -0.00028436502 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57925 -198.17151 -198.17151 0.00011661378 0.00053909564 9.5110729e-05 -0.00028436502 -198.17151 0 58000 -198.17151 -198.17151 -5.7013584e-09 -9.8413177e-07 1.1010278e-06 -1.3400012e-07 -198.17151 0 58100 -198.17151 -198.17151 1.0500051e-09 1.0626629e-09 1.989241e-09 9.811122e-11 -198.17151 0 58135 -198.17151 -198.17151 5.7013155e-10 3.8624755e-10 1.6633431e-10 1.1578128e-09 -198.17151 0 Loop time of 3.6462 on 1 procs for 210 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 = -198.171512808 -198.171512808 -198.171512808 Force two-norm initial, final = 2.04421e-06 5.31517e-12 Force max component initial, final = 1.72984e-06 3.71516e-12 Final line search alpha, max atom move = 1 3.71516e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.348 | 3.348 | 3.348 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068499 | 0.068499 | 0.068499 | 0.0 | 1.88 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.01 Other | | 0.2292 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58135 -198.17151 -198.17151 0.00011677985 0.00053992408 9.5032122e-05 -0.00028461667 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58135 -198.17151 -198.17151 0.00011677985 0.00053992408 9.5032122e-05 -0.00028461667 -198.17151 0 58171 -198.17151 -198.17151 4.2621805e-08 -2.698774e-08 -9.3675405e-08 2.4852856e-07 -198.17151 0 Loop time of 0.633052 on 1 procs for 36 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512681 -198.171512681 -198.171512681 Force two-norm initial, final = 2.04674e-06 1.92722e-08 Force max component initial, final = 1.73249e-06 7.95617e-09 Final line search alpha, max atom move = 0.5 3.97809e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56372 | 0.56372 | 0.56372 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.04643 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58171 -198.17151 -198.17151 0.00011675555 0.00054043848 9.4601747e-05 -0.00028477358 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58171 -198.17151 -198.17151 0.00011675555 0.00054043848 9.4601747e-05 -0.00028477358 -198.17151 0 58200 -198.17151 -198.17151 -2.7441671e-05 -2.1221678e-05 -3.195226e-05 -2.9151075e-05 -198.17151 0 58300 -198.17151 -198.17151 -2.0865569e-09 -3.9665394e-09 6.3977896e-10 -2.9329103e-09 -198.17151 0 58400 -198.17151 -198.17151 6.7089589e-10 -3.6442233e-10 -2.8710096e-11 2.4058201e-09 -198.17151 0 58500 -198.17151 -198.17151 -7.6716125e-10 -1.4724007e-09 -3.3042906e-09 2.4752075e-09 -198.17151 0 58516 -198.17151 -198.17151 -4.9544518e-10 -1.2172392e-09 -4.9195218e-10 2.228558e-10 -198.17151 0 Loop time of 5.91361 on 1 procs for 345 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 = -198.171512555 -198.171512555 -198.171512555 Force two-norm initial, final = 2.04825e-06 4.69498e-12 Force max component initial, final = 1.73415e-06 3.90585e-12 Final line search alpha, max atom move = 1 3.90585e-12 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5045 | 5.5045 | 5.5045 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069953 | 0.069953 | 0.069953 | 0.0 | 1.18 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.01 Other | | 0.3383 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58516 -198.17151 -198.17151 0.00011664608 0.00054100604 9.4358413e-05 -0.00028542621 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58516 -198.17151 -198.17151 0.00011664608 0.00054100604 9.4358413e-05 -0.00028542621 -198.17151 0 58600 -198.17151 -198.17151 1.8498168e-05 3.0991844e-05 3.8932451e-05 -1.4429792e-05 -198.17151 0 58700 -198.17151 -198.17151 6.1204945e-08 5.923207e-08 -3.1468659e-07 4.3906936e-07 -198.17151 0 58800 -198.17151 -198.17151 -1.0812812e-08 -1.2026592e-08 -1.2540904e-09 -1.9157754e-08 -198.17151 0 58867 -198.17151 -198.17151 -9.757501e-10 -8.2377805e-10 -1.1179627e-09 -9.855096e-10 -198.17151 0 Loop time of 6.07696 on 1 procs for 351 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 = -198.171512428 -198.171512428 -198.171512428 Force two-norm initial, final = 2.05053e-06 7.93882e-12 Force max component initial, final = 1.73597e-06 3.58729e-12 Final line search alpha, max atom move = 1 3.58729e-12 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7046 | 5.7046 | 5.7046 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 1.97 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.017056 | 0.017056 | 0.017056 | 0.0 | 0.28 Other | | 0.2356 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58867 -198.17151 -198.17151 0.00011657922 0.0005415482 9.4021241e-05 -0.00028583177 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58867 -198.17151 -198.17151 0.00011657922 0.0005415482 9.4021241e-05 -0.00028583177 -198.17151 0 58900 -198.17151 -198.17151 -1.470724e-06 6.4029575e-07 -1.7197862e-06 -3.3326816e-06 -198.17151 0 58985 -198.17151 -198.17151 1.3981675e-09 -5.3880742e-08 3.2757789e-08 2.5317455e-08 -198.17151 0 Loop time of 2.03879 on 1 procs for 118 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 = -198.171512302 -198.171512302 -198.171512302 Force two-norm initial, final = 2.05243e-06 2.20039e-10 Force max component initial, final = 1.73771e-06 1.72891e-10 Final line search alpha, max atom move = 1 1.72891e-10 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8746 | 1.8746 | 1.8746 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046796 | 0.046796 | 0.046796 | 0.0 | 2.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Other | | 0.1171 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58985 -198.17151 -198.17151 0.00011651524 0.00054203689 9.3718574e-05 -0.00028620975 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58985 -198.17151 -198.17151 0.00011651524 0.00054203689 9.3718574e-05 -0.00028620975 -198.17151 0 59000 -198.17151 -198.17151 3.9603097e-07 3.9179457e-07 4.2884505e-07 3.674533e-07 -198.17151 0 59100 -198.17151 -198.17151 -8.6293488e-07 -7.9893787e-07 -8.0974522e-07 -9.8012156e-07 -198.17151 0 59200 -198.17151 -198.17151 -2.2913002e-07 -4.788137e-07 -8.587326e-07 6.5015624e-07 -198.17151 0 59271 -198.17151 -198.17151 -3.5323142e-07 -2.0503492e-07 -2.3074513e-07 -6.2391422e-07 -198.17151 0 Loop time of 4.93772 on 1 procs for 286 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 = -198.171512176 -198.171512176 -198.171512176 Force two-norm initial, final = 2.05416e-06 2.63221e-09 Force max component initial, final = 1.73927e-06 2.002e-09 Final line search alpha, max atom move = 1 2.002e-09 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6163 | 4.6163 | 4.6163 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091737 | 0.091737 | 0.091737 | 0.0 | 1.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.01 Other | | 0.229 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59271 -198.17151 -198.17151 0.00011609424 0.00054242741 9.3118615e-05 -0.00028726329 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59271 -198.17151 -198.17151 0.00011609424 0.00054242741 9.3118615e-05 -0.00028726329 -198.17151 0 59285 -198.17151 -198.17151 7.3066061e-08 1.0201923e-05 -1.67494e-05 6.7666751e-06 -198.17151 0 Loop time of 0.26025 on 1 procs for 14 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 = -198.17151205 -198.17151205 -198.17151205 Force two-norm initial, final = 2.05656e-06 8.71974e-08 Force max component initial, final = 1.74053e-06 5.3745e-08 Final line search alpha, max atom move = 1 5.3745e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23529 | 0.23529 | 0.23529 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 8.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Other | | 0.003195 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59285 -198.17151 -198.17151 0.00011645418 0.00055337617 7.6263418e-05 -0.00028027704 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59285 -198.17151 -198.17151 0.00011645418 0.00055337617 7.6263418e-05 -0.00028027704 -198.17151 0 59300 -198.17151 -198.17151 2.0751573e-05 2.0844464e-05 2.0711254e-05 2.0699e-05 -198.17151 0 59331 -198.17151 -198.17151 3.064763e-06 -2.1313074e-06 8.7151286e-06 2.6104677e-06 -198.17151 0 Loop time of 0.753972 on 1 procs for 46 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 = -198.171511924 -198.171511924 -198.171511924 Force two-norm initial, final = 2.07012e-06 5.39762e-08 Force max component initial, final = 1.77566e-06 2.79649e-08 Final line search alpha, max atom move = 1 2.79649e-08 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64566 | 0.64566 | 0.64566 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044153 | 0.044153 | 0.044153 | 0.0 | 5.86 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Other | | 0.06404 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59331 -198.17151 -198.17151 0.00011937953 0.00054158472 0.00010139143 -0.00028483757 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59331 -198.17151 -198.17151 0.00011937953 0.00054158472 0.00010139143 -0.00028483757 -198.17151 0 59352 -198.17151 -198.17151 -8.0135017e-06 -8.3786953e-06 -7.5951731e-06 -8.0666368e-06 -198.17151 0 Loop time of 0.356053 on 1 procs for 21 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 = -198.171511798 -198.171511798 -198.171511798 Force two-norm initial, final = 2.0552e-06 6.05485e-08 Force max component initial, final = 1.73782e-06 2.68853e-08 Final line search alpha, max atom move = 1 2.68853e-08 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31089 | 0.31089 | 0.31089 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Other | | 0.04404 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59352 -198.17151 -198.17151 0.00010823489 0.00053587908 8.4744568e-05 -0.00029591898 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59352 -198.17151 -198.17151 0.00010823489 0.00053587908 8.4744568e-05 -0.00029591898 -198.17151 0 59400 -198.17151 -198.17151 2.482068e-06 7.5451987e-06 6.7574407e-06 -6.8564354e-06 -198.17151 0 59415 -198.17151 -198.17151 7.0789709e-07 6.0204669e-08 1.4501851e-06 6.1330145e-07 -198.17151 0 Loop time of 1.06217 on 1 procs for 63 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511673 -198.171511673 -198.171511673 Force two-norm initial, final = 2.04811e-06 1.26843e-08 Force max component initial, final = 1.71952e-06 4.65332e-09 Final line search alpha, max atom move = 0.5 2.32666e-09 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031915 | 0.0031915 | 0.0031915 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Other | | 0.05124 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59415 -198.17151 -198.17151 0.00011688993 0.00054485979 9.3453399e-05 -0.00028764341 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59415 -198.17151 -198.17151 0.00011688993 0.00054485979 9.3453399e-05 -0.00028764341 -198.17151 0 59500 -198.17151 -198.17151 2.2028693e-08 1.937053e-08 2.3428378e-08 2.328717e-08 -198.17151 0 59595 -198.17151 -198.17151 -2.9782644e-10 2.7565286e-09 -3.6274778e-09 -2.2530119e-11 -198.17151 0 Loop time of 3.12498 on 1 procs for 180 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 = -198.171511547 -198.171511547 -198.171511547 Force two-norm initial, final = 2.06384e-06 1.46777e-11 Force max component initial, final = 1.74833e-06 1.16398e-11 Final line search alpha, max atom move = 1 1.16398e-11 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9242 | 2.9242 | 2.9242 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049711 | 0.049711 | 0.049711 | 0.0 | 1.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Other | | 0.1507 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59595 -198.17151 -198.17151 0.00011611537 0.00054534408 9.1663075e-05 -0.00028866103 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59595 -198.17151 -198.17151 0.00011611537 0.00054534408 9.1663075e-05 -0.00028866103 -198.17151 0 59600 -198.17151 -198.17151 1.7306453e-05 2.6252326e-05 1.7339104e-05 8.3279288e-06 -198.17151 0 59700 -198.17151 -198.17151 1.2783304e-08 4.392797e-08 -4.5852901e-08 4.0274844e-08 -198.17151 0 59769 -198.17151 -198.17151 5.3142951e-09 5.4665363e-09 6.818074e-09 3.658275e-09 -198.17151 0 Loop time of 2.98626 on 1 procs for 174 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 = -198.171511422 -198.171511422 -198.171511422 Force two-norm initial, final = 2.06576e-06 3.94236e-11 Force max component initial, final = 1.74989e-06 2.18777e-11 Final line search alpha, max atom move = 1 2.18777e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7492 | 2.7492 | 2.7492 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090172 | 0.090172 | 0.090172 | 0.0 | 3.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.1465 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59769 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59769 -198.17151 -198.17151 0.00011605465 0.00054588855 9.1337066e-05 -0.00028906167 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59769 -198.17151 -198.17151 0.00011605465 0.00054588855 9.1337066e-05 -0.00028906167 -198.17151 0 59800 -198.17151 -198.17151 -3.7029683e-06 -3.7960951e-06 -3.6268642e-06 -3.6859456e-06 -198.17151 0 59808 -198.17151 -198.17151 5.494071e-10 -1.0349193e-06 1.0718289e-06 -3.5261307e-08 -198.17151 0 Loop time of 0.679549 on 1 procs for 39 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511297 -198.171511297 -198.171511297 Force two-norm initial, final = 2.06768e-06 2.1005e-08 Force max component initial, final = 1.75163e-06 6.20065e-09 Final line search alpha, max atom move = 0.5 3.10032e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62922 | 0.62922 | 0.62922 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Other | | 0.04807 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59808 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59808 -198.17151 -198.17151 0.00011598351 0.00054538993 9.2065484e-05 -0.0002895049 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59808 -198.17151 -198.17151 0.00011598351 0.00054538993 9.2065484e-05 -0.0002895049 -198.17151 0 59844 -198.17151 -198.17151 2.1366295e-06 1.5459988e-06 1.4759618e-06 3.387928e-06 -198.17151 0 Loop time of 0.613115 on 1 procs for 36 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511172 -198.171511172 -198.171511172 Force two-norm initial, final = 2.06741e-06 3.82766e-08 Force max component initial, final = 1.75003e-06 1.4728e-08 Final line search alpha, max atom move = 0.5 7.36401e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58542 | 0.58542 | 0.58542 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Other | | 0.02581 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59844 -198.17151 -198.17151 0.00011805325 0.00054851261 9.2133138e-05 -0.00028648599 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59844 -198.17151 -198.17151 0.00011805325 0.00054851261 9.2133138e-05 -0.00028648599 -198.17151 0 59900 -198.17151 -198.17151 1.1122531e-06 -5.2684086e-06 -3.6357217e-06 1.224089e-05 -198.17151 0 60000 -198.17151 -198.17151 -1.3155315e-09 2.6050275e-09 -3.6523798e-09 -2.8992422e-09 -198.17151 0 60100 -198.17151 -198.17151 -2.747517e-11 -2.0758623e-10 1.0286676e-10 2.2293965e-11 -198.17151 0 Loop time of 4.44522 on 1 procs for 256 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 = -198.171511048 -198.171511048 -198.171511048 Force two-norm initial, final = 2.07182e-06 1.52997e-12 Force max component initial, final = 1.76005e-06 6.66097e-13 Final line search alpha, max atom move = 1 6.66097e-13 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.175 | 4.175 | 4.175 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090966 | 0.090966 | 0.090966 | 0.0 | 2.05 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.01 Other | | 0.1786 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60100 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60100 -198.17151 -198.17151 0.00011585024 0.00054750818 9.0320757e-05 -0.00029027823 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60100 -198.17151 -198.17151 0.00011585024 0.00054750818 9.0320757e-05 -0.00029027823 -198.17151 0 60200 -198.17151 -198.17151 -1.3064928e-05 -9.1756389e-06 -3.6162624e-05 6.1434781e-06 -198.17151 0 60297 -198.17151 -198.17151 2.1773938e-06 -1.2009545e-06 4.0373299e-06 3.695806e-06 -198.17151 0 Loop time of 3.39388 on 1 procs for 197 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 = -198.171510923 -198.171510923 -198.171510923 Force two-norm initial, final = 2.07339e-06 1.80932e-08 Force max component initial, final = 1.75683e-06 1.29549e-08 Final line search alpha, max atom move = 1 1.29549e-08 Iterations, force evaluations = 197 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0938 | 3.0938 | 3.0938 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070959 | 0.070959 | 0.070959 | 0.0 | 2.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.01 Other | | 0.2287 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60297 -198.17151 -198.17151 0.00011796129 0.00054684921 9.4021441e-05 -0.00028698678 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60297 -198.17151 -198.17151 0.00011796129 0.00054684921 9.4021441e-05 -0.00028698678 -198.17151 0 60300 -198.17151 -198.17151 -6.4759709e-05 -0.00028235903 0.00041218846 -0.00032410856 -198.17151 0 60400 -198.17151 -198.17151 -9.2955657e-07 -1.2491775e-06 3.6343299e-06 -5.1738221e-06 -198.17151 0 60500 -198.17151 -198.17151 -1.2586448e-07 1.9103379e-07 -5.3699375e-07 -3.1633478e-08 -198.17151 0 60600 -198.17151 -198.17151 -4.1475624e-08 -1.3849781e-08 -9.976323e-08 -1.081386e-08 -198.17151 0 60610 -198.17151 -198.17151 -2.1347924e-08 3.0462746e-08 -9.6445041e-09 -8.4862014e-08 -198.17151 0 Loop time of 5.41915 on 1 procs for 313 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 = -198.171510799 -198.171510799 -198.171510799 Force two-norm initial, final = 2.06853e-06 3.86171e-10 Force max component initial, final = 1.75472e-06 2.72303e-10 Final line search alpha, max atom move = 1 2.72303e-10 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0162 | 5.0162 | 5.0162 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 2.18 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.02 Other | | 0.2837 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60610 -198.17151 -198.17151 0.00011569618 0.00054862237 8.9637942e-05 -0.00029117176 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60610 -198.17151 -198.17151 0.00011569618 0.00054862237 8.9637942e-05 -0.00029117176 -198.17151 0 60700 -198.17151 -198.17151 1.8947202e-08 1.9254912e-08 1.6069461e-08 2.1517234e-08 -198.17151 0 60746 -198.17151 -198.17151 -1.7564906e-10 -8.5683686e-09 1.9674033e-09 6.0740182e-09 -198.17151 0 Loop time of 2.40642 on 1 procs for 136 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 = -198.171510675 -198.171510675 -198.171510675 Force two-norm initial, final = 2.07742e-06 3.55563e-11 Force max component initial, final = 1.76041e-06 2.7494e-11 Final line search alpha, max atom move = 1 2.7494e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2376 | 2.2376 | 2.2376 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 1.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Other | | 0.1412 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60746 -198.17151 -198.17151 0.00011565101 0.00054912511 8.9313038e-05 -0.00029148513 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60746 -198.17151 -198.17151 0.00011565101 0.00054912511 8.9313038e-05 -0.00029148513 -198.17151 0 60800 -198.17151 -198.17151 2.5431017e-05 1.9254839e-06 4.7133155e-05 2.7234411e-05 -198.17151 0 60816 -198.17151 -198.17151 2.2757763e-07 3.4177554e-07 3.3182668e-07 9.1306637e-09 -198.17151 0 Loop time of 1.22871 on 1 procs for 70 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510551 -198.171510551 -198.171510551 Force two-norm initial, final = 2.0791e-06 5.52649e-09 Force max component initial, final = 1.76202e-06 1.72074e-09 Final line search alpha, max atom move = 0.5 8.60371e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 86.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081093 | 0.081093 | 0.081093 | 0.0 | 6.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Other | | 0.08622 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60816 -198.17151 -198.17151 0.00011581238 0.00055001725 8.9306359e-05 -0.00029188646 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60816 -198.17151 -198.17151 0.00011581238 0.00055001725 8.9306359e-05 -0.00029188646 -198.17151 0 60831 -198.17151 -198.17151 2.7019802e-06 2.6929922e-06 2.7325884e-06 2.6803599e-06 -198.17151 0 Loop time of 0.259021 on 1 procs for 15 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 = -198.171510427 -198.171510427 -198.171510427 Force two-norm initial, final = 2.08221e-06 5.0363e-08 Force max component initial, final = 1.76488e-06 1.62663e-08 Final line search alpha, max atom move = 1 1.62663e-08 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25566 | 0.25566 | 0.25566 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Other | | 0.002514 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60831 -198.17151 -198.17151 0.00011822045 0.00055291017 9.1370631e-05 -0.00028961945 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60831 -198.17151 -198.17151 0.00011822045 0.00055291017 9.1370631e-05 -0.00028961945 -198.17151 0 60900 -198.17151 -198.17151 6.8602222e-06 1.5383224e-06 7.518927e-07 1.8290452e-05 -198.17151 0 60998 -198.17151 -198.17151 6.7538169e-08 8.3319796e-08 9.8009411e-08 2.1285302e-08 -198.17151 0 Loop time of 2.89066 on 1 procs for 167 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 = -198.171510303 -198.171510303 -198.171510303 Force two-norm initial, final = 2.08824e-06 6.75465e-10 Force max component initial, final = 1.77416e-06 3.1449e-10 Final line search alpha, max atom move = 1 3.1449e-10 Iterations, force evaluations = 167 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6343 | 2.6343 | 2.6343 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069498 | 0.069498 | 0.069498 | 0.0 | 2.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Other | | 0.1865 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60998 -198.17151 -198.17151 0.00011551964 0.00055084225 8.8399541e-05 -0.00029268288 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60998 -198.17151 -198.17151 0.00011551964 0.00055084225 8.8399541e-05 -0.00029268288 -198.17151 0 61000 -198.17151 -198.17151 8.6688868e-05 2.2848701e-05 8.3572733e-05 0.00015364517 -198.17151 0 61100 -198.17151 -198.17151 -1.1916461e-07 -2.9979128e-07 3.8983943e-08 -9.6686484e-08 -198.17151 0 61200 -198.17151 -198.17151 -5.9797413e-09 -5.5109529e-09 -1.0035382e-08 -2.392889e-09 -198.17151 0 61207 -198.17151 -198.17151 4.398535e-10 6.1091576e-10 5.4265572e-10 1.6598904e-10 -198.17151 0 Loop time of 3.67196 on 1 procs for 209 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 = -198.17151018 -198.17151018 -198.17151018 Force two-norm initial, final = 2.08505e-06 7.13205e-12 Force max component initial, final = 1.76753e-06 1.96029e-12 Final line search alpha, max atom move = 1 1.96029e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3572 | 3.3572 | 3.3572 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051868 | 0.051868 | 0.051868 | 0.0 | 1.41 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.01 Other | | 0.2624 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61207 -198.17151 -198.17151 0.0001153862 0.00055130135 8.7965543e-05 -0.00029310831 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61207 -198.17151 -198.17151 0.0001153862 0.00055130135 8.7965543e-05 -0.00029310831 -198.17151 0 61231 -198.17151 -198.17151 -7.5486284e-05 -6.2745735e-05 -8.7409597e-05 -7.6303519e-05 -198.17151 0 Loop time of 0.448625 on 1 procs for 24 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 = -198.171510057 -198.171510057 -198.171510057 Force two-norm initial, final = 2.0868e-06 4.24001e-07 Force max component initial, final = 1.769e-06 2.80478e-07 Final line search alpha, max atom move = 1 2.80478e-07 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40642 | 0.40642 | 0.40642 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.01 Other | | 0.02429 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61231 -198.17151 -198.17151 3.9833098e-05 0.00048909674 2.1887076e-07 -0.00036981631 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61231 -198.17151 -198.17151 3.9833098e-05 0.00048909674 2.1887076e-07 -0.00036981631 -198.17151 0 61300 -198.17151 -198.17151 -7.2968224e-08 6.3386554e-06 4.8811942e-06 -1.1438754e-05 -198.17151 0 61400 -198.17151 -198.17151 8.543993e-09 2.0188573e-09 6.643678e-09 1.6969444e-08 -198.17151 0 61467 -198.17151 -198.17151 1.0835172e-10 1.9793528e-10 7.6613234e-11 5.0506636e-11 -198.17151 0 Loop time of 4.06712 on 1 procs for 236 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 = -198.171509934 -198.171509934 -198.171509934 Force two-norm initial, final = 2.03298e-06 1.17297e-12 Force max component initial, final = 1.5694e-06 6.3513e-13 Final line search alpha, max atom move = 1 6.3513e-13 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7559 | 3.7559 | 3.7559 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093351 | 0.093351 | 0.093351 | 0.0 | 2.30 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.03 Other | | 0.2165 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61467 -198.17151 -198.17151 0.00011525311 0.00055238439 8.7292025e-05 -0.00029391709 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61467 -198.17151 -198.17151 0.00011525311 0.00055238439 8.7292025e-05 -0.00029391709 -198.17151 0 61473 -198.17151 -198.17151 -2.9639825e-05 -3.5084355e-05 -3.1535811e-05 -2.2299308e-05 -198.17151 0 Loop time of 0.11921 on 1 procs for 6 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 = -198.171509811 -198.171509811 -198.171509811 Force two-norm initial, final = 2.09064e-06 2.02756e-07 Force max component initial, final = 1.77248e-06 1.12578e-07 Final line search alpha, max atom move = 1 1.12578e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11789 | 0.11789 | 0.11789 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Other | | 0.0009904 | | | 0.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61473 -198.17151 -198.17151 8.5546861e-05 0.00051784157 5.5419703e-05 -0.00031662069 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61473 -198.17151 -198.17151 8.5546861e-05 0.00051784157 5.5419703e-05 -0.00031662069 -198.17151 0 61500 -198.17151 -198.17151 -3.0980396e-07 -3.3771125e-07 -2.7330198e-07 -3.1839863e-07 -198.17151 0 61543 -198.17151 -198.17151 -1.6410887e-08 5.0157348e-08 -1.1219671e-07 1.2806706e-08 -198.17151 0 Loop time of 1.24871 on 1 procs for 70 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509688 -198.171509688 -198.171509688 Force two-norm initial, final = 2.02471e-06 1.15239e-08 Force max component initial, final = 1.66164e-06 3.65013e-09 Final line search alpha, max atom move = 0.5 1.82507e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040487 | 0.040487 | 0.040487 | 0.0 | 3.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Other | | 0.04749 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61543 -198.17151 -198.17151 0.00011510389 0.00055351792 8.6506697e-05 -0.00029471294 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61543 -198.17151 -198.17151 0.00011510389 0.00055351792 8.6506697e-05 -0.00029471294 -198.17151 0 61600 -198.17151 -198.17151 -4.4428697e-05 -6.0290315e-06 -8.4950412e-05 -4.2306648e-05 -198.17151 0 61658 -198.17151 -198.17151 -1.3285738e-06 1.1495084e-08 -2.7294791e-06 -1.2677374e-06 -198.17151 0 Loop time of 1.97484 on 1 procs for 115 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 = -198.171509565 -198.171509565 -198.171509565 Force two-norm initial, final = 2.09471e-06 1.34786e-08 Force max component initial, final = 1.77611e-06 8.75828e-09 Final line search alpha, max atom move = 1 8.75828e-09 Iterations, force evaluations = 115 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7366 | 1.7366 | 1.7366 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022032 | 0.022032 | 0.022032 | 0.0 | 1.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Other | | 0.2159 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61658 -198.17151 -198.17151 0.00011372539 0.000554021 8.3552902e-05 -0.00029639774 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61658 -198.17151 -198.17151 0.00011372539 0.000554021 8.3552902e-05 -0.00029639774 -198.17151 0 61700 -198.17151 -198.17151 -4.4741874e-08 1.7183572e-07 -3.6981051e-07 6.374916e-08 -198.17151 0 61797 -198.17151 -198.17151 1.4494282e-08 -1.6424957e-07 6.8675303e-08 1.3905712e-07 -198.17151 0 Loop time of 2.37328 on 1 procs for 139 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 = -198.171509443 -198.171509443 -198.171509443 Force two-norm initial, final = 2.09718e-06 7.26921e-10 Force max component initial, final = 1.77773e-06 5.2704e-10 Final line search alpha, max atom move = 1 5.2704e-10 Iterations, force evaluations = 139 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.165 | 2.165 | 2.165 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 2.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Other | | 0.1605 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61797 -198.17151 -198.17151 0.00011500209 0.00055438704 8.6014527e-05 -0.00029539529 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61797 -198.17151 -198.17151 0.00011500209 0.00055438704 8.6014527e-05 -0.00029539529 -198.17151 0 61800 -198.17151 -198.17151 -6.6896966e-05 -0.0002756267 0.00039887699 -0.00032394119 -198.17151 0 61833 -198.17151 -198.17151 -2.2452845e-06 -7.6358551e-06 -5.1415134e-06 6.0415149e-06 -198.17151 0 Loop time of 0.634137 on 1 procs for 36 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 = -198.171509321 -198.171509321 -198.171509321 Force two-norm initial, final = 2.09772e-06 4.27406e-08 Force max component initial, final = 1.7789e-06 2.45017e-08 Final line search alpha, max atom move = 1 2.45017e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.565 | 0.565 | 0.565 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Other | | 0.0672 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61833 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61833 -198.17151 -198.17151 0.00011267596 0.00054745719 8.0467836e-05 -0.00028989714 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61833 -198.17151 -198.17151 0.00011267596 0.00054745719 8.0467836e-05 -0.00028989714 -198.17151 0 61900 -198.17151 -198.17151 1.5265729e-07 -8.4593985e-07 2.1828978e-06 -8.7898607e-07 -198.17151 0 61927 -198.17151 -198.17151 -2.5364193e-10 -3.2345357e-08 2.6065437e-08 5.518994e-09 -198.17151 0 Loop time of 1.59874 on 1 procs for 94 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 = -198.171509198 -198.171509198 -198.171509198 Force two-norm initial, final = 2.06874e-06 1.38413e-10 Force max component initial, final = 1.75667e-06 1.03789e-10 Final line search alpha, max atom move = 1 1.03789e-10 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 1.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Other | | 0.07559 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61927 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61927 -198.17151 -198.17151 0.00011485464 0.00055560249 8.5298877e-05 -0.00029633746 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61927 -198.17151 -198.17151 0.00011485464 0.00055560249 8.5298877e-05 -0.00029633746 -198.17151 0 62000 -198.17151 -198.17151 2.5858303e-08 -2.6055914e-07 -2.14045e-07 5.5217904e-07 -198.17151 0 62001 -198.17151 -198.17151 2.5858303e-08 -2.6055914e-07 -2.14045e-07 5.5217904e-07 -198.17151 0 Loop time of 1.2904 on 1 procs for 74 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509077 -198.171509077 -198.171509077 Force two-norm initial, final = 2.1021e-06 1.20706e-08 Force max component initial, final = 1.7828e-06 3.59767e-09 Final line search alpha, max atom move = 0.5 1.79883e-09 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064711 | 0.064711 | 0.064711 | 0.0 | 5.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Other | | 0.06896 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62001 -198.17151 -198.17151 0.00011481436 0.000555916 8.4722255e-05 -0.00029619519 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62001 -198.17151 -198.17151 0.00011481436 0.000555916 8.4722255e-05 -0.00029619519 -198.17151 0 62100 -198.17151 -198.17151 -1.4129976e-08 -1.6318153e-08 -9.0923356e-09 -1.6979439e-08 -198.17151 0 62128 -198.17151 -198.17151 -5.5085775e-10 -1.5473681e-09 -1.4218617e-09 1.3166566e-09 -198.17151 0 Loop time of 2.23405 on 1 procs for 127 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 = -198.171508955 -198.171508955 -198.171508955 Force two-norm initial, final = 2.10119e-06 9.34668e-12 Force max component initial, final = 1.78381e-06 4.96516e-12 Final line search alpha, max atom move = 1 4.96516e-12 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0963 | 2.0963 | 2.0963 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038943 | 0.038943 | 0.038943 | 0.0 | 1.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Other | | 0.0985 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62128 -198.17151 -198.17151 0.00011472164 0.00055671679 8.4598365e-05 -0.00029715023 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62128 -198.17151 -198.17151 0.00011472164 0.00055671679 8.4598365e-05 -0.00029715023 -198.17151 0 62164 -198.17151 -198.17151 3.2422179e-07 1.2382609e-07 2.0829713e-08 8.2800956e-07 -198.17151 0 Loop time of 0.616437 on 1 procs for 36 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508833 -198.171508833 -198.171508833 Force two-norm initial, final = 2.10604e-06 1.95902e-08 Force max component initial, final = 1.78638e-06 8.005e-09 Final line search alpha, max atom move = 0.5 4.0025e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53532 | 0.53532 | 0.53532 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018504 | 0.0018504 | 0.0018504 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.07919 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62164 -198.17151 -198.17151 0.00011498001 0.00055738389 8.4284072e-05 -0.00029672793 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62164 -198.17151 -198.17151 0.00011498001 0.00055738389 8.4284072e-05 -0.00029672793 -198.17151 0 62180 -198.17151 -198.17151 6.9463189e-05 6.8740036e-05 6.9693004e-05 6.9956528e-05 -198.17151 0 Loop time of 0.308534 on 1 procs for 16 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 = -198.171508712 -198.171508712 -198.171508712 Force two-norm initial, final = 2.10722e-06 3.88949e-07 Force max component initial, final = 1.78852e-06 2.24475e-07 Final line search alpha, max atom move = 1 2.24475e-07 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28472 | 0.28472 | 0.28472 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.01 Other | | 0.02291 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62180 -198.17151 -198.17151 0.00018405266 0.00062654184 0.00015361979 -0.00022800366 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62180 -198.17151 -198.17151 0.00018405266 0.00062654184 0.00015361979 -0.00022800366 -198.17151 0 62200 -198.17151 -198.17151 1.5466318e-05 0.000125761 -0.00010467101 2.5308958e-05 -198.17151 0 62300 -198.17151 -198.17151 -3.8000838e-09 6.5382705e-10 -2.1225457e-09 -9.9315327e-09 -198.17151 0 62400 -198.17151 -198.17151 -5.8290405e-10 -3.8610336e-10 -2.0300631e-09 6.6745433e-10 -198.17151 0 62413 -198.17151 -198.17151 -2.5924791e-10 -4.3543884e-10 -3.2711106e-10 -1.5193847e-11 -198.17151 0 Loop time of 4.04245 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 = -198.171508591 -198.171508591 -198.171508591 Force two-norm initial, final = 2.25473e-06 2.62846e-12 Force max component initial, final = 2.01043e-06 1.39723e-12 Final line search alpha, max atom move = 1 1.39723e-12 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6831 | 3.6831 | 3.6831 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 2.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.01 Other | | 0.2509 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62413 -198.17151 -198.17151 0.00011452285 0.00055834317 8.3589909e-05 -0.00029836454 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62413 -198.17151 -198.17151 0.00011452285 0.00055834317 8.3589909e-05 -0.00029836454 -198.17151 0 62500 -198.17151 -198.17151 2.1049649e-05 1.311796e-05 2.6093114e-05 2.3937874e-05 -198.17151 0 62600 -198.17151 -198.17151 2.9533159e-06 4.5832185e-06 -2.913036e-06 7.1897652e-06 -198.17151 0 62700 -198.17151 -198.17151 1.126261e-06 1.9214056e-06 2.1115295e-07 1.2462245e-06 -198.17151 0 62800 -198.17151 -198.17151 4.9808112e-09 -1.487683e-08 9.6934289e-08 -6.7115026e-08 -198.17151 0 62900 -198.17151 -198.17151 3.5344611e-09 -3.9345591e-08 1.5661636e-09 4.8382811e-08 -198.17151 0 62912 -198.17151 -198.17151 5.1336184e-08 7.1671904e-08 6.8222854e-08 1.4113793e-08 -198.17151 0 Loop time of 8.58046 on 1 procs for 499 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 = -198.17150847 -198.17150847 -198.17150847 Force two-norm initial, final = 2.11184e-06 3.21068e-10 Force max component initial, final = 1.7916e-06 2.29979e-10 Final line search alpha, max atom move = 1 2.29979e-10 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.877 | 7.877 | 7.877 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 1.26 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.5941 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62912 -198.17151 -198.17151 0.00011450804 0.00055895701 8.3321858e-05 -0.00029875475 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62912 -198.17151 -198.17151 0.00011450804 0.00055895701 8.3321858e-05 -0.00029875475 -198.17151 0 62942 -198.17151 -198.17151 -6.5821609e-05 -9.9158306e-05 -3.0888507e-05 -6.7418014e-05 -198.17151 0 Loop time of 0.54241 on 1 procs for 30 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 = -198.171508349 -198.171508349 -198.171508349 Force two-norm initial, final = 2.11398e-06 3.9769e-07 Force max component initial, final = 1.79357e-06 3.18177e-07 Final line search alpha, max atom move = 1 3.18177e-07 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51553 | 0.51553 | 0.51553 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.02526 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62942 -198.17151 -198.17151 4.8568775e-05 0.00046026884 5.2028667e-05 -0.00036659118 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62942 -198.17151 -198.17151 4.8568775e-05 0.00046026884 5.2028667e-05 -0.00036659118 -198.17151 0 63000 -198.17151 -198.17151 1.2651522e-05 1.2863118e-05 1.2565899e-05 1.2525548e-05 -198.17151 0 63100 -198.17151 -198.17151 4.6391901e-08 6.4905263e-08 7.066769e-08 3.6027504e-09 -198.17151 0 63200 -198.17151 -198.17151 5.6777958e-08 6.5510777e-08 1.3178789e-07 -2.6964797e-08 -198.17151 0 63279 -198.17151 -198.17151 -1.4961605e-10 -7.4682008e-11 -2.7936902e-10 -9.4797115e-11 -198.17151 0 Loop time of 5.85389 on 1 procs for 337 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 = -198.171508228 -198.171508228 -198.171508228 Force two-norm initial, final = 1.96331e-06 1.52058e-12 Force max component initial, final = 1.4769e-06 8.96432e-13 Final line search alpha, max atom move = 1 8.96432e-13 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4931 | 5.4931 | 5.4931 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078838 | 0.078838 | 0.078838 | 0.0 | 1.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.2811 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63279 -198.17151 -198.17151 0.00011432385 0.00055996875 8.2580373e-05 -0.00029957757 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63279 -198.17151 -198.17151 0.00011432385 0.00055996875 8.2580373e-05 -0.00029957757 -198.17151 0 63300 -198.17151 -198.17151 9.8147052e-05 9.7675352e-05 9.8956405e-05 9.7809399e-05 -198.17151 0 63400 -198.17151 -198.17151 3.2642542e-07 6.5875085e-07 -2.2769234e-07 5.4821776e-07 -198.17151 0 63409 -198.17151 -198.17151 -3.7430037e-07 2.5229903e-06 -2.5680051e-06 -1.0778863e-06 -198.17151 0 Loop time of 2.23682 on 1 procs for 130 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 = -198.171508107 -198.171508107 -198.171508107 Force two-norm initial, final = 2.11765e-06 1.21922e-08 Force max component initial, final = 1.79681e-06 8.24015e-09 Final line search alpha, max atom move = 1 8.24015e-09 Iterations, force evaluations = 130 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0444 | 2.0444 | 2.0444 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04739 | 0.04739 | 0.04739 | 0.0 | 2.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.05 Other | | 0.1437 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63409 -198.17151 -198.17151 0.00011388336 0.00056303362 7.9676127e-05 -0.00030105967 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63409 -198.17151 -198.17151 0.00011388336 0.00056303362 7.9676127e-05 -0.00030105967 -198.17151 0 63498 -198.17151 -198.17151 -1.7137627e-05 -3.0259451e-05 1.1732937e-06 -2.2326724e-05 -198.17151 0 Loop time of 1.50978 on 1 procs for 89 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 = -198.171507987 -198.171507987 -198.171507987 Force two-norm initial, final = 2.12701e-06 1.21136e-07 Force max component initial, final = 1.80665e-06 9.70958e-08 Final line search alpha, max atom move = 1 9.70958e-08 Iterations, force evaluations = 89 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Other | | 0.09108 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63498 -198.17151 -198.17151 9.7053688e-05 0.00053079294 8.3080927e-05 -0.0003227128 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63498 -198.17151 -198.17151 9.7053688e-05 0.00053079294 8.3080927e-05 -0.0003227128 -198.17151 0 63500 -198.17151 -198.17151 0.00010141525 3.5393212e-05 0.00010577048 0.00016308205 -198.17151 0 63600 -198.17151 -198.17151 -1.3498989e-08 2.0093909e-07 -2.4866256e-07 7.2265035e-09 -198.17151 0 63603 -198.17151 -198.17151 1.0328695e-07 -9.8869032e-08 -2.0150369e-08 4.2888025e-07 -198.17151 0 Loop time of 1.83771 on 1 procs for 105 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 = -198.171507867 -198.171507867 -198.171507867 Force two-norm initial, final = 2.07507e-06 1.87949e-09 Force max component initial, final = 1.70319e-06 1.37618e-09 Final line search alpha, max atom move = 1 1.37618e-09 Iterations, force evaluations = 105 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7416 | 1.7416 | 1.7416 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 1.17 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Other | | 0.07408 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63603 -198.17151 -198.17151 0.00011422825 0.00056149525 8.1550964e-05 -0.00030036147 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63603 -198.17151 -198.17151 0.00011422825 0.00056149525 8.1550964e-05 -0.00030036147 -198.17151 0 63610 -198.17151 -198.17151 2.9185307e-05 -0.00014677429 2.3580929e-05 0.00021074928 -198.17151 0 Loop time of 0.138142 on 1 procs for 7 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 = -198.171507747 -198.171507747 -198.171507747 Force two-norm initial, final = 2.12259e-06 8.33602e-07 Force max component initial, final = 1.80171e-06 6.76247e-07 Final line search alpha, max atom move = 1 6.76247e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13668 | 0.13668 | 0.13668 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Other | | 0.001081 | | | 0.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63610 -198.17151 -198.17151 0.0001432439 0.00041536155 0.00010481552 -9.044537e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63610 -198.17151 -198.17151 0.0001432439 0.00041536155 0.00010481552 -9.044537e-05 -198.17151 0 63700 -198.17151 -198.17151 2.1911453e-06 1.3393995e-06 3.6565531e-06 1.5774831e-06 -198.17151 0 63800 -198.17151 -198.17151 -2.9221348e-09 -5.1515376e-08 7.3704342e-08 -3.095537e-08 -198.17151 0 63899 -198.17151 -198.17151 2.2540339e-09 2.903296e-09 8.4678182e-11 3.7741274e-09 -198.17151 0 Loop time of 4.93691 on 1 procs for 289 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 = -198.171507627 -198.171507627 -198.171507627 Force two-norm initial, final = 1.49848e-06 1.5487e-11 Force max component initial, final = 1.3328e-06 1.21103e-11 Final line search alpha, max atom move = 1 1.21103e-11 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.605 | 4.605 | 4.605 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 1.86 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Other | | 0.2392 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63899 -198.17151 -198.17151 0.0001139945 0.0005626806 8.0898152e-05 -0.00030159526 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63899 -198.17151 -198.17151 0.0001139945 0.0005626806 8.0898152e-05 -0.00030159526 -198.17151 0 63900 -198.17151 -198.17151 -9.3510027e-05 -5.8541019e-05 -0.00015498502 -6.7004041e-05 -198.17151 0 63962 -198.17151 -198.17151 -5.8070352e-08 2.4005397e-07 -7.0582465e-07 2.9155962e-07 -198.17151 0 Loop time of 1.10558 on 1 procs for 63 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 = -198.171507507 -198.171507507 -198.171507507 Force two-norm initial, final = 2.12735e-06 1.55872e-08 Force max component initial, final = 1.80552e-06 4.39703e-09 Final line search alpha, max atom move = 1 4.39703e-09 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98995 | 0.98995 | 0.98995 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084583 | 0.084583 | 0.084583 | 0.0 | 7.65 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Other | | 0.03089 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63962 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63962 -198.17151 -198.17151 0.00011386781 0.00056345948 7.9855712e-05 -0.00030171175 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63962 -198.17151 -198.17151 0.00011386781 0.00056345948 7.9855712e-05 -0.00030171175 -198.17151 0 64000 -198.17151 -198.17151 -1.0119468e-06 -1.2363067e-06 -1.2440396e-06 -5.5549429e-07 -198.17151 0 64031 -198.17151 -198.17151 2.9042077e-09 -5.0081144e-08 5.8927407e-08 -1.3364e-10 -198.17151 0 Loop time of 1.20007 on 1 procs for 69 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507388 -198.171507388 -198.171507388 Force two-norm initial, final = 2.12917e-06 3.11589e-09 Force max component initial, final = 1.80801e-06 9.44766e-10 Final line search alpha, max atom move = 0.5 4.72383e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 2.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.134 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64031 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64031 -198.17151 -198.17151 0.00011386243 0.00056371109 8.0283945e-05 -0.00030240775 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64031 -198.17151 -198.17151 0.00011386243 0.00056371109 8.0283945e-05 -0.00030240775 -198.17151 0 64100 -198.17151 -198.17151 8.4350609e-08 1.5984534e-05 -1.6441731e-05 7.1024887e-07 -198.17151 0 64200 -198.17151 -198.17151 -2.7943778e-09 -2.7766808e-08 2.00332e-08 -6.4952543e-10 -198.17151 0 64300 -198.17151 -198.17151 -3.151399e-09 6.6730516e-09 -7.4021302e-09 -8.7251183e-09 -198.17151 0 64315 -198.17151 -198.17151 -5.3603014e-09 -3.0040998e-09 -2.7462563e-10 -1.2802179e-08 -198.17151 0 Loop time of 4.93233 on 1 procs for 284 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 = -198.171507268 -198.171507268 -198.171507268 Force two-norm initial, final = 2.13119e-06 4.46226e-11 Force max component initial, final = 1.80882e-06 4.10793e-11 Final line search alpha, max atom move = 1 4.10793e-11 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6048 | 4.6048 | 4.6048 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 2.37 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.01 Other | | 0.2098 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64315 -198.17151 -198.17151 0.00011378781 0.00056429992 7.9888248e-05 -0.00030282473 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64315 -198.17151 -198.17151 0.00011378781 0.00056429992 7.9888248e-05 -0.00030282473 -198.17151 0 64386 -198.17151 -198.17151 1.8430379e-07 7.5042996e-08 3.0830067e-07 1.695677e-07 -198.17151 0 Loop time of 1.21995 on 1 procs for 71 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507149 -198.171507149 -198.171507149 Force two-norm initial, final = 2.13318e-06 5.84588e-09 Force max component initial, final = 1.81071e-06 1.71225e-09 Final line search alpha, max atom move = 0.5 8.56127e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Other | | 0.05222 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64386 -198.17151 -198.17151 0.00011391112 0.00056491978 7.9860274e-05 -0.00030304668 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64386 -198.17151 -198.17151 0.00011391112 0.00056491978 7.9860274e-05 -0.00030304668 -198.17151 0 64400 -198.17151 -198.17151 9.2600555e-08 1.0467914e-05 -2.6318155e-05 1.6128043e-05 -198.17151 0 64425 -198.17151 -198.17151 -6.7177427e-08 -5.0177884e-08 -3.2849937e-08 -1.1850446e-07 -198.17151 0 Loop time of 0.684187 on 1 procs for 39 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150703 -198.17150703 -198.17150703 Force two-norm initial, final = 2.13535e-06 2.24689e-08 Force max component initial, final = 1.8127e-06 6.92498e-09 Final line search alpha, max atom move = 0.5 3.46249e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6557 | 0.6557 | 0.6557 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020761 | 0.0020761 | 0.0020761 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.02631 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64425 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64425 -198.17151 -198.17151 0.00011359329 0.00056533625 7.918259e-05 -0.00030373898 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64425 -198.17151 -198.17151 0.00011359329 0.00056533625 7.918259e-05 -0.00030373898 -198.17151 0 64461 -198.17151 -198.17151 1.0993827e-07 -1.3724186e-06 -1.1485341e-06 2.8507675e-06 -198.17151 0 Loop time of 0.613152 on 1 procs for 36 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506911 -198.171506911 -198.171506911 Force two-norm initial, final = 2.13719e-06 3.90061e-08 Force max component initial, final = 1.81404e-06 1.53247e-08 Final line search alpha, max atom move = 0.5 7.66235e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54443 | 0.54443 | 0.54443 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.04636 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64461 -198.17151 -198.17151 0.00011370407 0.00056455587 7.7730398e-05 -0.00030117405 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64461 -198.17151 -198.17151 0.00011370407 0.00056455587 7.7730398e-05 -0.00030117405 -198.17151 0 64500 -198.17151 -198.17151 0.00012349419 9.6806279e-05 0.00015302192 0.00012065437 -198.17151 0 64600 -198.17151 -198.17151 8.7018218e-09 1.5995655e-08 4.4976986e-09 5.6121121e-09 -198.17151 0 64656 -198.17151 -198.17151 -1.4287059e-09 -1.2428121e-09 -1.0493127e-09 -1.9939929e-09 -198.17151 0 Loop time of 3.34284 on 1 procs for 195 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 = -198.171506793 -198.171506793 -198.171506793 Force two-norm initial, final = 2.13102e-06 1.15597e-11 Force max component initial, final = 1.81153e-06 6.39827e-12 Final line search alpha, max atom move = 1 6.39827e-12 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1579 | 3.1579 | 3.1579 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 0.91 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.01 Other | | 0.1539 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64656 -198.17151 -198.17151 0.00011352631 0.00056646872 7.8541378e-05 -0.00030443116 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64656 -198.17151 -198.17151 0.00011352631 0.00056646872 7.8541378e-05 -0.00030443116 -198.17151 0 64700 -198.17151 -198.17151 5.9224032e-07 5.9580544e-07 6.6835454e-07 5.1256098e-07 -198.17151 0 64800 -198.17151 -198.17151 8.0951306e-11 8.57393e-09 1.3789915e-08 -2.2120991e-08 -198.17151 0 64870 -198.17151 -198.17151 -6.2608232e-10 4.613026e-10 -1.017546e-09 -1.3220036e-09 -198.17151 0 Loop time of 3.73314 on 1 procs for 214 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 = -198.171506674 -198.171506674 -198.171506674 Force two-norm initial, final = 2.14096e-06 7.94911e-12 Force max component initial, final = 1.81767e-06 4.24201e-12 Final line search alpha, max atom move = 1 4.24201e-12 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5051 | 3.5051 | 3.5051 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085118 | 0.085118 | 0.085118 | 0.0 | 2.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.01 Other | | 0.1423 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64870 -198.17151 -198.17151 0.00011346076 0.0005670122 7.8204861e-05 -0.00030483478 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64870 -198.17151 -198.17151 0.00011346076 0.0005670122 7.8204861e-05 -0.00030483478 -198.17151 0 64900 -198.17151 -198.17151 1.7513374e-05 1.6860901e-06 2.8160613e-05 2.2693418e-05 -198.17151 0 64941 -198.17151 -198.17151 3.7493205e-08 7.2628136e-08 7.399146e-08 -3.4139981e-08 -198.17151 0 Loop time of 1.22298 on 1 procs for 71 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506556 -198.171506556 -198.171506556 Force two-norm initial, final = 2.14291e-06 5.61029e-09 Force max component initial, final = 1.81941e-06 1.45768e-09 Final line search alpha, max atom move = 0.5 7.28838e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035994 | 0.0035994 | 0.0035994 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Other | | 0.101 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64941 -198.17151 -198.17151 0.00011343252 0.00056762609 7.7943353e-05 -0.00030527188 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64941 -198.17151 -198.17151 0.00011343252 0.00056762609 7.7943353e-05 -0.00030527188 -198.17151 0 64999 -198.17151 -198.17151 1.8486029e-05 -2.4004319e-06 2.0844055e-06 5.5774114e-05 -198.17151 0 Loop time of 1.03692 on 1 procs for 58 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 = -198.171506438 -198.171506438 -198.171506438 Force two-norm initial, final = 2.14507e-06 1.8268e-07 Force max component initial, final = 1.82138e-06 1.78967e-07 Final line search alpha, max atom move = 1 1.78967e-07 Iterations, force evaluations = 58 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94524 | 0.94524 | 0.94524 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064999 | 0.064999 | 0.064999 | 0.0 | 6.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Other | | 0.02655 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64999 -198.17151 -198.17151 0.00013181474 0.00056569482 7.9617308e-05 -0.00024986792 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64999 -198.17151 -198.17151 0.00013181474 0.00056569482 7.9617308e-05 -0.00024986792 -198.17151 0 65000 -198.17151 -198.17151 -0.00010380802 -5.9858839e-05 -0.00016519098 -8.6374246e-05 -198.17151 0 65040 -198.17151 -198.17151 1.2231873e-08 -1.0555959e-07 -2.108382e-07 3.5309341e-07 -198.17151 0 Loop time of 0.705295 on 1 procs for 41 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150632 -198.17150632 -198.17150632 Force two-norm initial, final = 2.06554e-06 3.22876e-08 Force max component initial, final = 1.81519e-06 9.0779e-09 Final line search alpha, max atom move = 0.5 4.53895e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68018 | 0.68018 | 0.68018 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Other | | 0.02287 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65040 -198.17151 -198.17151 0.00011327457 0.00056853141 7.6985528e-05 -0.00030569322 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65040 -198.17151 -198.17151 0.00011327457 0.00056853141 7.6985528e-05 -0.00030569322 -198.17151 0 65100 -198.17151 -198.17151 1.4805094e-07 2.7335069e-05 -2.6194345e-05 -6.9657177e-07 -198.17151 0 65110 -198.17151 -198.17151 2.1338697e-05 2.6387619e-05 1.5739381e-05 2.1889092e-05 -198.17151 0 Loop time of 1.2234 on 1 procs for 70 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 = -198.171506202 -198.171506202 -198.171506202 Force two-norm initial, final = 2.14826e-06 1.21149e-07 Force max component initial, final = 1.82429e-06 8.46719e-08 Final line search alpha, max atom move = 1 8.46719e-08 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024375 | 0.024375 | 0.024375 | 0.0 | 1.99 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Other | | 0.05247 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65110 -198.17151 -198.17151 0.00013453469 0.0005955664 9.2599214e-05 -0.00028456155 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65110 -198.17151 -198.17151 0.00013453469 0.0005955664 9.2599214e-05 -0.00028456155 -198.17151 0 65200 -198.17151 -198.17151 -2.4483269e-05 -3.597051e-05 -1.9301055e-05 -1.8178242e-05 -198.17151 0 65300 -198.17151 -198.17151 -6.7883154e-06 2.1705658e-06 -1.1493469e-05 -1.1042043e-05 -198.17151 0 65400 -198.17151 -198.17151 -5.0589243e-07 -2.0378453e-06 2.7505927e-07 2.4510871e-07 -198.17151 0 65500 -198.17151 -198.17151 1.0945813e-08 7.2870849e-08 -3.8675164e-08 -1.358247e-09 -198.17151 0 65526 -198.17151 -198.17151 -3.7580093e-09 2.4074977e-09 -1.1935799e-08 -1.7457262e-09 -198.17151 0 Loop time of 6.88594 on 1 procs for 416 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 = -198.171506084 -198.171506084 -198.171506084 Force two-norm initial, final = 2.199e-06 7.32835e-11 Force max component initial, final = 1.91104e-06 3.82993e-11 Final line search alpha, max atom move = 1 3.82993e-11 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3658 | 6.3658 | 6.3658 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13997 | 0.13997 | 0.13997 | 0.0 | 2.03 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.04153 | 0.04153 | 0.04153 | 0.0 | 0.60 Other | | 0.3385 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65526 -198.17151 -198.17151 0.00011312589 0.00056972298 7.6511351e-05 -0.00030685667 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65526 -198.17151 -198.17151 0.00011312589 0.00056972298 7.6511351e-05 -0.00030685667 -198.17151 0 65600 -198.17151 -198.17151 3.4160043e-08 1.2350932e-07 1.0143992e-07 -1.2246912e-07 -198.17151 0 65700 -198.17151 -198.17151 -1.3416668e-09 -8.2020482e-10 -2.2576084e-09 -9.4718715e-10 -198.17151 0 65764 -198.17151 -198.17151 3.6159617e-10 9.7391058e-10 -1.0856488e-10 2.1944281e-10 -198.17151 0 Loop time of 3.9093 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505967 -198.171505967 -198.171505967 Force two-norm initial, final = 2.15267e-06 3.4753e-12 Force max component initial, final = 1.82811e-06 3.12506e-12 Final line search alpha, max atom move = 1 3.12506e-12 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6686 | 3.6686 | 3.6686 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052902 | 0.052902 | 0.052902 | 0.0 | 1.35 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.01 Other | | 0.1872 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65764 -198.17151 -198.17151 0.00011306365 0.00057026325 7.6186728e-05 -0.00030725902 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65764 -198.17151 -198.17151 0.00011306365 0.00057026325 7.6186728e-05 -0.00030725902 -198.17151 0 65800 -198.17151 -198.17151 1.008802e-07 -2.8761483e-07 -5.9829735e-07 1.1885528e-06 -198.17151 0 65819 -198.17151 -198.17151 1.2526627e-07 1.3601646e-07 1.5074996e-07 8.9032391e-08 -198.17151 0 Loop time of 0.917061 on 1 procs for 55 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505849 -198.171505849 -198.171505849 Force two-norm initial, final = 2.15463e-06 1.61761e-08 Force max component initial, final = 1.82985e-06 3.21248e-09 Final line search alpha, max atom move = 1 3.21248e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80382 | 0.80382 | 0.80382 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 2.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Other | | 0.09001 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65819 -198.17151 -198.17151 0.00011312219 0.00057094004 7.6001031e-05 -0.0003075745 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65819 -198.17151 -198.17151 0.00011312219 0.00057094004 7.6001031e-05 -0.0003075745 -198.17151 0 65853 -198.17151 -198.17151 4.7813876e-08 3.6114614e-09 1.0421725e-07 3.5612914e-08 -198.17151 0 Loop time of 0.560087 on 1 procs for 34 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505732 -198.171505732 -198.171505732 Force two-norm initial, final = 2.15692e-06 2.45002e-08 Force max component initial, final = 1.83202e-06 9.96529e-09 Final line search alpha, max atom move = 0.5 4.98265e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53273 | 0.53273 | 0.53273 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Other | | 0.02556 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65853 -198.17151 -198.17151 0.00011297839 0.00057134941 7.5617976e-05 -0.00030803222 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65853 -198.17151 -198.17151 0.00011297839 0.00057134941 7.5617976e-05 -0.00030803222 -198.17151 0 65893 -198.17151 -198.17151 4.0836793e-09 8.2931294e-08 -2.3149694e-08 -4.7530562e-08 -198.17151 0 Loop time of 0.657419 on 1 procs for 40 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505615 -198.171505615 -198.171505615 Force two-norm initial, final = 2.15867e-06 4.09482e-08 Force max component initial, final = 1.83333e-06 1.25629e-08 Final line search alpha, max atom move = 0.5 6.28143e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60852 | 0.60852 | 0.60852 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020294 | 0.0020294 | 0.0020294 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Other | | 0.04679 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65893 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65893 -198.17151 -198.17151 0.00011286831 0.00057197051 7.5154089e-05 -0.00030851969 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65893 -198.17151 -198.17151 0.00011286831 0.00057197051 7.5154089e-05 -0.00030851969 -198.17151 0 65900 -198.17151 -198.17151 3.0330221e-05 -0.00019653116 5.7177948e-05 0.00023034388 -198.17151 0 66000 -198.17151 -198.17151 5.6656918e-09 -3.9996167e-08 5.1377648e-08 5.6155944e-09 -198.17151 0 66100 -198.17151 -198.17151 -7.1421746e-09 -1.2957331e-08 -4.7017886e-09 -3.7674043e-09 -198.17151 0 66112 -198.17151 -198.17151 -2.5664271e-09 -5.450192e-09 -3.5653584e-10 -1.8925536e-09 -198.17151 0 Loop time of 3.57793 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505499 -198.171505499 -198.171505499 Force two-norm initial, final = 2.16121e-06 1.90067e-11 Force max component initial, final = 1.83532e-06 1.74884e-11 Final line search alpha, max atom move = 1 1.74884e-11 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3212 | 3.3212 | 3.3212 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051566 | 0.051566 | 0.051566 | 0.0 | 1.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.01 Other | | 0.2045 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66112 -198.17151 -198.17151 0.00011279526 0.00057242381 7.4840358e-05 -0.00030887839 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66112 -198.17151 -198.17151 0.00011279526 0.00057242381 7.4840358e-05 -0.00030887839 -198.17151 0 66200 -198.17151 -198.17151 -3.9864167e-09 1.4374454e-08 1.7518529e-08 -4.3852233e-08 -198.17151 0 66251 -198.17151 -198.17151 1.9497032e-08 -3.0089075e-09 -2.2427835e-09 6.3742787e-08 -198.17151 0 Loop time of 2.28862 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505382 -198.171505382 -198.171505382 Force two-norm initial, final = 2.16244e-06 2.06261e-10 Force max component initial, final = 1.83678e-06 2.04536e-10 Final line search alpha, max atom move = 1 2.04536e-10 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1048 | 2.1048 | 2.1048 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 1.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Other | | 0.1602 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66251 -198.17151 -198.17151 0.00011275101 0.00057296803 7.4501973e-05 -0.00030921698 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66251 -198.17151 -198.17151 0.00011275101 0.00057296803 7.4501973e-05 -0.00030921698 -198.17151 0 66285 -198.17151 -198.17151 9.5198505e-09 6.3725673e-07 4.0722909e-07 -1.0159263e-06 -198.17151 0 Loop time of 0.564774 on 1 procs for 34 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505266 -198.171505266 -198.171505266 Force two-norm initial, final = 2.16431e-06 1.99599e-08 Force max component initial, final = 1.83853e-06 8.04296e-09 Final line search alpha, max atom move = 0.5 4.02148e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52112 | 0.52112 | 0.52112 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.01 Other | | 0.04185 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66285 -198.17151 -198.17151 0.00011267469 0.00057415006 7.4574932e-05 -0.00031070093 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66285 -198.17151 -198.17151 0.00011267469 0.00057415006 7.4574932e-05 -0.00031070093 -198.17151 0 66300 -198.17151 -198.17151 3.5575679e-05 3.6792707e-05 3.4362839e-05 3.5571492e-05 -198.17151 0 66400 -198.17151 -198.17151 -1.9143781e-07 -8.7749895e-08 -2.920671e-07 -1.9449644e-07 -198.17151 0 66500 -198.17151 -198.17151 -1.1996619e-09 -3.0712199e-09 1.5110724e-10 -6.7887293e-10 -198.17151 0 66524 -198.17151 -198.17151 3.0997807e-12 1.1334409e-09 -7.4507306e-10 -3.7906851e-10 -198.17151 0 Loop time of 3.93501 on 1 procs for 239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505149 -198.171505149 -198.171505149 Force two-norm initial, final = 2.16985e-06 4.68071e-12 Force max component initial, final = 1.84232e-06 3.63696e-12 Final line search alpha, max atom move = 1 3.63696e-12 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5921 | 3.5921 | 3.5921 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052438 | 0.052438 | 0.052438 | 0.0 | 1.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.01 Other | | 0.2899 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66524 -198.17151 -198.17151 0.0001125988 0.0005740557 7.3830451e-05 -0.00031008975 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66524 -198.17151 -198.17151 0.0001125988 0.0005740557 7.3830451e-05 -0.00031008975 -198.17151 0 66600 -198.17151 -198.17151 -2.9434849e-08 1.7244797e-06 2.2017276e-06 -4.0145119e-06 -198.17151 0 66700 -198.17151 -198.17151 8.8300661e-10 -4.9342738e-11 2.8976933e-09 -1.9933072e-10 -198.17151 0 66800 -198.17151 -198.17151 1.3581874e-10 4.6347623e-10 -7.7732313e-11 2.1712322e-11 -198.17151 0 66900 -198.17151 -198.17151 1.7542499e-10 6.3217346e-10 2.0103986e-10 -3.0693835e-10 -198.17151 0 66996 -198.17151 -198.17151 9.955216e-11 2.2300824e-11 2.0066251e-10 7.569315e-11 -198.17151 0 Loop time of 7.76323 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505033 -198.171505033 -198.171505033 Force two-norm initial, final = 2.16834e-06 9.39746e-13 Force max component initial, final = 1.84202e-06 6.43881e-13 Final line search alpha, max atom move = 1 6.43881e-13 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1277 | 7.1277 | 7.1277 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19881 | 0.19881 | 0.19881 | 0.0 | 2.56 Output | 0.02055 | 0.02055 | 0.02055 | 0.0 | 0.26 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.01 Other | | 0.4152 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66996 -198.1715 -198.1715 0.00011253256 0.00057459636 7.3494872e-05 -0.00031049356 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66996 -198.1715 -198.1715 0.00011253256 0.00057459636 7.3494872e-05 -0.00031049356 -198.1715 0 67000 -198.1715 -198.1715 6.4999444e-09 1.9378383e-07 -3.54942e-07 1.80658e-07 -198.1715 0 67100 -198.1715 -198.1715 -9.4846437e-06 -4.7433239e-06 -8.5710083e-06 -1.5139599e-05 -198.1715 0 67200 -198.1715 -198.1715 -5.5499595e-08 -6.5965635e-08 -6.2787341e-08 -3.7745808e-08 -198.1715 0 67300 -198.1715 -198.1715 2.2221e-09 8.8078857e-10 2.5043889e-09 3.2811226e-09 -198.1715 0 67368 -198.1715 -198.1715 2.7132302e-10 9.3093742e-10 8.0813407e-10 -9.2510242e-10 -198.1715 0 Loop time of 6.09382 on 1 procs for 372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504917 -198.171504917 -198.171504917 Force two-norm initial, final = 2.1703e-06 8.9745e-12 Force max component initial, final = 1.84375e-06 2.98717e-12 Final line search alpha, max atom move = 1 2.98717e-12 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7116 | 5.7116 | 5.7116 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067195 | 0.067195 | 0.067195 | 0.0 | 1.10 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.01 Other | | 0.3141 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67368 -198.1715 -198.1715 0.00011246638 0.00057513906 7.3158958e-05 -0.00031089886 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67368 -198.1715 -198.1715 0.00011246638 0.00057513906 7.3158958e-05 -0.00031089886 -198.1715 0 67400 -198.1715 -198.1715 -4.4248684e-08 1.8753403e-07 -3.713184e-07 5.103832e-08 -198.1715 0 67500 -198.1715 -198.1715 1.6549535e-06 4.9388556e-06 -3.0468305e-06 3.0728355e-06 -198.1715 0 67600 -198.1715 -198.1715 2.234162e-08 1.1119407e-08 3.1194584e-08 2.4710867e-08 -198.1715 0 67693 -198.1715 -198.1715 -1.9659971e-08 -7.3805835e-08 5.3919034e-09 9.4340202e-09 -198.1715 0 Loop time of 5.32721 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504801 -198.171504801 -198.171504801 Force two-norm initial, final = 2.17227e-06 2.44706e-10 Force max component initial, final = 1.84549e-06 2.36826e-10 Final line search alpha, max atom move = 1 2.36826e-10 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9873 | 4.9873 | 4.9873 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093489 | 0.093489 | 0.093489 | 0.0 | 1.75 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.01 Other | | 0.2457 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67693 -198.1715 -198.1715 0.00011238006 0.00057560601 7.2827006e-05 -0.00031129284 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67693 -198.1715 -198.1715 0.00011238006 0.00057560601 7.2827006e-05 -0.00031129284 -198.1715 0 67700 -198.1715 -198.1715 3.5465042e-05 -0.00020939866 0.0001171532 0.00019864058 -198.1715 0 67711 -198.1715 -198.1715 2.1952703e-05 0.00012590535 -1.2594452e-05 -4.7452793e-05 -198.1715 0 Loop time of 0.304669 on 1 procs for 18 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504686 -198.171504686 -198.171504686 Force two-norm initial, final = 2.17402e-06 4.346e-07 Force max component initial, final = 1.84699e-06 4.04002e-07 Final line search alpha, max atom move = 1 4.04002e-07 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30076 | 0.30076 | 0.30076 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Other | | 0.002854 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67711 -198.1715 -198.1715 0.00013428609 0.00070212692 5.989065e-05 -0.0003591593 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67711 -198.1715 -198.1715 0.00013428609 0.00070212692 5.989065e-05 -0.0003591593 -198.1715 0 67716 -198.1715 -198.1715 4.8474941e-05 5.1626967e-05 5.0341887e-05 4.3455969e-05 -198.1715 0 Loop time of 0.0929499 on 1 procs for 5 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 = -198.17150457 -198.17150457 -198.17150457 Force two-norm initial, final = 2.58936e-06 2.94538e-07 Force max component initial, final = 2.25297e-06 1.65659e-07 Final line search alpha, max atom move = 1 1.65659e-07 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091852 | 0.091852 | 0.091852 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.01 Other | | 0.0008245 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67716 -198.1715 -198.1715 0.00016074199 0.00062839024 0.00012249057 -0.00026865483 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67716 -198.1715 -198.1715 0.00016074199 0.00062839024 0.00012249057 -0.00026865483 -198.1715 0 67800 -198.1715 -198.1715 -3.6606122e-06 -5.7692718e-06 -3.8158805e-07 -4.8309769e-06 -198.1715 0 67900 -198.1715 -198.1715 -3.8812566e-07 -3.2390331e-06 1.4483848e-06 6.2627126e-07 -198.1715 0 68000 -198.1715 -198.1715 3.0418367e-06 8.3479827e-07 6.1456848e-06 2.1450271e-06 -198.1715 0 68100 -198.1715 -198.1715 7.3786996e-08 -1.4654567e-08 -8.6052613e-08 3.2206817e-07 -198.1715 0 68176 -198.1715 -198.1715 3.1095671e-08 4.5171862e-08 1.2965851e-08 3.5149299e-08 -198.1715 0 Loop time of 7.5306 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504455 -198.171504455 -198.171504455 Force two-norm initial, final = 2.28905e-06 1.91126e-10 Force max component initial, final = 2.01636e-06 1.44946e-10 Final line search alpha, max atom move = 1 1.44946e-10 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0365 | 7.0365 | 7.0365 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 1.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.28 Other | | 0.3359 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68176 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68176 -198.1715 -198.1715 0.00011223178 0.00057735028 7.1825017e-05 -0.00031247996 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68176 -198.1715 -198.1715 0.00011223178 0.00057735028 7.1825017e-05 -0.00031247996 -198.1715 0 68200 -198.1715 -198.1715 -4.0532041e-07 -3.3842883e-06 -9.7082784e-07 3.1391549e-06 -198.1715 0 68300 -198.1715 -198.1715 9.6747206e-10 5.4088249e-09 7.9946968e-09 -1.0501106e-08 -198.1715 0 68396 -198.1715 -198.1715 4.1131655e-10 -2.5957279e-10 -5.059823e-10 1.9995047e-09 -198.1715 0 Loop time of 3.62068 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150434 -198.17150434 -198.17150434 Force two-norm initial, final = 2.18021e-06 1.06522e-11 Force max component initial, final = 1.85259e-06 6.41596e-12 Final line search alpha, max atom move = 1 6.41596e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3065 | 3.3065 | 3.3065 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07186 | 0.07186 | 0.07186 | 0.0 | 1.98 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.01 Other | | 0.2418 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68396 -198.1715 -198.1715 0.00011213473 0.0005778466 7.1475009e-05 -0.00031291743 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68396 -198.1715 -198.1715 0.00011213473 0.0005778466 7.1475009e-05 -0.00031291743 -198.1715 0 68400 -198.1715 -198.1715 9.1814452e-09 1.9671718e-07 -3.4923402e-07 1.8006117e-07 -198.1715 0 68451 -198.1715 -198.1715 2.2821363e-08 -5.1605563e-06 6.1261891e-06 -8.9716878e-07 -198.1715 0 Loop time of 0.915133 on 1 procs for 55 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504225 -198.171504225 -198.171504225 Force two-norm initial, final = 2.1821e-06 2.90967e-08 Force max component initial, final = 1.85418e-06 1.96576e-08 Final line search alpha, max atom move = 1 1.96576e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88335 | 0.88335 | 0.88335 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027242 | 0.0027242 | 0.0027242 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Other | | 0.02893 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68451 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68451 -198.1715 -198.1715 0.00011209078 0.00057322806 7.72652e-05 -0.00031422093 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68451 -198.1715 -198.1715 0.00011209078 0.00057322806 7.72652e-05 -0.00031422093 -198.1715 0 68500 -198.1715 -198.1715 3.580838e-06 5.4705908e-05 -3.8270105e-05 -5.6932889e-06 -198.1715 0 68521 -198.1715 -198.1715 3.9443292e-07 3.6048719e-07 3.8448221e-07 4.3832938e-07 -198.1715 0 Loop time of 1.15504 on 1 procs for 70 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 = -198.171504111 -198.171504111 -198.171504111 Force two-norm initial, final = 2.17355e-06 3.85966e-09 Force max component initial, final = 1.83936e-06 1.4065e-09 Final line search alpha, max atom move = 0.5 7.0325e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034289 | 0.0034289 | 0.0034289 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Other | | 0.07194 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68521 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68521 -198.1715 -198.1715 0.00011239605 0.00057929087 7.1186984e-05 -0.00031328971 -198.1715 0 Loop time of 3.09944e-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 | | 3.099e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68521 -198.1715 -198.1715 0.00011239605 0.00057929087 7.1186984e-05 -0.00031328971 -198.1715 0 68585 -198.1715 -198.1715 -2.0431303e-08 -7.3939887e-08 2.4279171e-08 -1.1633193e-08 -198.1715 0 Loop time of 1.05657 on 1 procs for 64 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503996 -198.171503996 -198.171503996 Force two-norm initial, final = 2.18656e-06 8.73226e-09 Force max component initial, final = 1.85881e-06 2.48598e-09 Final line search alpha, max atom move = 0.5 1.24299e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90468 | 0.90468 | 0.90468 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080635 | 0.080635 | 0.080635 | 0.0 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Other | | 0.0711 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68585 -198.1715 -198.1715 0.00011191482 0.00057939817 7.049028e-05 -0.00031414399 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68585 -198.1715 -198.1715 0.00011191482 0.00057939817 7.049028e-05 -0.00031414399 -198.1715 0 68600 -198.1715 -198.1715 -1.2593294e-07 -2.6929547e-07 -1.4576423e-07 3.7260889e-08 -198.1715 0 68619 -198.1715 -198.1715 4.6535252e-08 -6.6791436e-09 -4.7977061e-08 1.9426196e-07 -198.1715 0 Loop time of 0.564696 on 1 procs for 34 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503882 -198.171503882 -198.171503882 Force two-norm initial, final = 2.18786e-06 2.07647e-08 Force max component initial, final = 1.85916e-06 8.41197e-09 Final line search alpha, max atom move = 0.5 4.20599e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53744 | 0.53744 | 0.53744 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 3.92 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Other | | 0.005045 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68619 -198.1715 -198.1715 0.00011191545 0.00058000716 7.0081527e-05 -0.00031434235 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68619 -198.1715 -198.1715 0.00011191545 0.00058000716 7.0081527e-05 -0.00031434235 -198.1715 0 68700 -198.1715 -198.1715 3.1174196e-06 4.9335768e-06 6.3877691e-06 -1.969087e-06 -198.1715 0 68800 -198.1715 -198.1715 1.6323336e-07 -8.8144049e-08 4.9883806e-07 7.9006052e-08 -198.1715 0 68900 -198.1715 -198.1715 1.630605e-09 3.8165504e-09 2.4913189e-09 -1.4160544e-09 -198.1715 0 69000 -198.1715 -198.1715 1.8252858e-10 4.2471706e-10 1.8959496e-11 1.039092e-10 -198.1715 0 69007 -198.1715 -198.1715 7.2123625e-10 -3.0736498e-09 4.2043026e-09 1.033056e-09 -198.1715 0 Loop time of 6.31533 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503767 -198.171503767 -198.171503767 Force two-norm initial, final = 2.18976e-06 1.70803e-11 Force max component initial, final = 1.86111e-06 1.34907e-11 Final line search alpha, max atom move = 1 1.34907e-11 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7967 | 5.7967 | 5.7967 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.78 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.01 Other | | 0.4052 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69007 -198.1715 -198.1715 0.00011180326 0.00058055253 6.9797144e-05 -0.00031493991 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69007 -198.1715 -198.1715 0.00011180326 0.00058055253 6.9797144e-05 -0.00031493991 -198.1715 0 69073 -198.1715 -198.1715 -5.4626506e-07 -6.8390799e-07 -3.8072594e-07 -5.7416126e-07 -198.1715 0 Loop time of 1.0801 on 1 procs for 66 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503653 -198.171503653 -198.171503653 Force two-norm initial, final = 2.19195e-06 1.03346e-08 Force max component initial, final = 1.86286e-06 2.76462e-09 Final line search alpha, max atom move = 0.5 1.38231e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98512 | 0.98512 | 0.98512 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020451 | 0.020451 | 0.020451 | 0.0 | 1.89 Other | | 0.0509 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69073 -198.1715 -198.1715 0.00011118993 0.00058041345 6.9075725e-05 -0.00031591938 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69073 -198.1715 -198.1715 0.00011118993 0.00058041345 6.9075725e-05 -0.00031591938 -198.1715 0 69100 -198.1715 -198.1715 -9.7866362e-08 7.535665e-07 -1.0884573e-06 4.1291672e-08 -198.1715 0 69108 -198.1715 -198.1715 -6.1255441e-08 2.7552586e-08 -6.9431713e-08 -1.418872e-07 -198.1715 0 Loop time of 0.588439 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503539 -198.171503539 -198.171503539 Force two-norm initial, final = 2.19288e-06 2.15186e-08 Force max component initial, final = 1.86242e-06 8.65975e-09 Final line search alpha, max atom move = 0.5 4.32987e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56068 | 0.56068 | 0.56068 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017745 | 0.0017745 | 0.0017745 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.02587 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69108 -198.1715 -198.1715 0.0001116086 0.00058166667 6.9050477e-05 -0.00031589134 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69108 -198.1715 -198.1715 0.0001116086 0.00058166667 6.9050477e-05 -0.00031589134 -198.1715 0 69200 -198.1715 -198.1715 2.0409269e-09 1.0037282e-08 1.8845543e-08 -2.2760044e-08 -198.1715 0 69300 -198.1715 -198.1715 3.4610208e-09 2.3882254e-09 -1.3961444e-09 9.3909815e-09 -198.1715 0 69400 -198.1715 -198.1715 -1.0093339e-11 -6.4942383e-10 9.500497e-10 -3.3090588e-10 -198.1715 0 69445 -198.1715 -198.1715 1.7558665e-10 2.9652142e-10 1.9403885e-11 2.1083464e-10 -198.1715 0 Loop time of 5.53518 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503426 -198.171503426 -198.171503426 Force two-norm initial, final = 2.1963e-06 1.38379e-12 Force max component initial, final = 1.86644e-06 9.5147e-13 Final line search alpha, max atom move = 1 9.5147e-13 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.026 | 5.026 | 5.026 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 2.44 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.3735 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69445 -198.1715 -198.1715 0.00011160368 0.00058218115 6.8783437e-05 -0.00031615355 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69445 -198.1715 -198.1715 0.00011160368 0.00058218115 6.8783437e-05 -0.00031615355 -198.1715 0 69500 -198.1715 -198.1715 1.5465382e-08 3.7125262e-06 6.3095804e-06 -9.9757105e-06 -198.1715 0 69514 -198.1715 -198.1715 -3.423808e-08 7.9002083e-07 -7.2694702e-07 -1.6578805e-07 -198.1715 0 Loop time of 1.12624 on 1 procs for 69 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503312 -198.171503312 -198.171503312 Force two-norm initial, final = 2.19788e-06 6.76166e-09 Force max component initial, final = 1.86809e-06 2.535e-09 Final line search alpha, max atom move = 0.5 1.2675e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 1.75 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Other | | 0.03105 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69514 -198.1715 -198.1715 0.00011150293 0.00058351266 6.7719961e-05 -0.00031672383 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69514 -198.1715 -198.1715 0.00011150293 0.00058351266 6.7719961e-05 -0.00031672383 -198.1715 0 69600 -198.1715 -198.1715 5.1089399e-07 2.4725004e-07 -4.877555e-07 1.7731874e-06 -198.1715 0 69700 -198.1715 -198.1715 -7.1473318e-07 7.943532e-07 -1.5261015e-06 -1.4124513e-06 -198.1715 0 69800 -198.1715 -198.1715 6.593224e-09 6.3293603e-08 -1.1580367e-07 7.2289736e-08 -198.1715 0 69900 -198.1715 -198.1715 -9.4706164e-10 9.4633098e-11 -1.6818311e-09 -1.2539869e-09 -198.1715 0 69916 -198.1715 -198.1715 -8.0941665e-11 -2.3948112e-10 -5.5775194e-10 5.5440806e-10 -198.1715 0 Loop time of 6.57515 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503199 -198.171503199 -198.171503199 Force two-norm initial, final = 2.20221e-06 4.07377e-12 Force max component initial, final = 1.87236e-06 1.7897e-12 Final line search alpha, max atom move = 1 1.7897e-12 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1052 | 6.1052 | 6.1052 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15066 | 0.15066 | 0.15066 | 0.0 | 2.29 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.01 Other | | 0.3183 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69916 -198.1715 -198.1715 0.00011147072 0.00058326416 6.8109799e-05 -0.00031696181 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69916 -198.1715 -198.1715 0.00011147072 0.00058326416 6.8109799e-05 -0.00031696181 -198.1715 0 70000 -198.1715 -198.1715 -1.8237928e-05 -2.2198719e-05 4.3086277e-06 -3.6823694e-05 -198.1715 0 70023 -198.1715 -198.1715 3.514203e-06 1.0073054e-05 8.9050828e-06 -8.4355282e-06 -198.1715 0 Loop time of 1.73929 on 1 procs for 107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503086 -198.171503086 -198.171503086 Force two-norm initial, final = 2.20184e-06 5.15809e-08 Force max component initial, final = 1.87156e-06 3.23222e-08 Final line search alpha, max atom move = 1 3.23222e-08 Iterations, force evaluations = 107 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041986 | 0.041986 | 0.041986 | 0.0 | 2.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Other | | 0.08995 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70023 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70023 -198.1715 -198.1715 0.00011491864 0.0005938792 7.6678926e-05 -0.0003258022 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70023 -198.1715 -198.1715 0.00011491864 0.0005938792 7.6678926e-05 -0.0003258022 -198.1715 0 70100 -198.1715 -198.1715 -6.0957443e-08 -7.3706779e-08 -4.2851624e-08 -6.6313928e-08 -198.1715 0 70147 -198.1715 -198.1715 -1.2981075e-08 -1.5865482e-08 -1.337054e-08 -9.7072012e-09 -198.1715 0 Loop time of 2.00464 on 1 procs for 124 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 = -198.171502973 -198.171502973 -198.171502973 Force two-norm initial, final = 2.24744e-06 1.2322e-10 Force max component initial, final = 1.90562e-06 5.09088e-11 Final line search alpha, max atom move = 1 5.09088e-11 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8816 | 1.8816 | 1.8816 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046846 | 0.046846 | 0.046846 | 0.0 | 2.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Other | | 0.07589 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70147 -198.1715 -198.1715 0.00011132511 0.00058433202 6.7423937e-05 -0.00031778064 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70147 -198.1715 -198.1715 0.00011132511 0.00058433202 6.7423937e-05 -0.00031778064 -198.1715 0 70182 -198.1715 -198.1715 -2.5915479e-08 4.3482255e-07 2.6320058e-07 -7.7576956e-07 -198.1715 0 Loop time of 0.566974 on 1 procs for 35 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150286 -198.17150286 -198.17150286 Force two-norm initial, final = 2.20577e-06 1.9856e-08 Force max component initial, final = 1.87499e-06 8.08662e-09 Final line search alpha, max atom move = 0.5 4.04331e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49879 | 0.49879 | 0.49879 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 7.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Other | | 0.02571 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70182 -198.1715 -198.1715 0.00011124582 0.00058532442 6.7364058e-05 -0.00031895102 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70182 -198.1715 -198.1715 0.00011124582 0.00058532442 6.7364058e-05 -0.00031895102 -198.1715 0 70200 -198.1715 -198.1715 9.5484597e-07 4.2137291e-05 -4.1988256e-05 2.7155027e-06 -198.1715 0 70216 -198.1715 -198.1715 -1.3293468e-08 2.4829196e-08 -2.3509205e-08 -4.1200394e-08 -198.1715 0 Loop time of 0.543468 on 1 procs for 34 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502747 -198.171502747 -198.171502747 Force two-norm initial, final = 2.2103e-06 3.76902e-08 Force max component initial, final = 1.87817e-06 1.51367e-08 Final line search alpha, max atom move = 0.5 7.56836e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49585 | 0.49585 | 0.49585 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 4.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Other | | 0.02556 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70216 -198.1715 -198.1715 0.00011119213 0.00058545627 6.674084e-05 -0.00031862071 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70216 -198.1715 -198.1715 0.00011119213 0.00058545627 6.674084e-05 -0.00031862071 -198.1715 0 70280 -198.1715 -198.1715 1.9065284e-07 1.7156867e-07 1.9360582e-07 2.0678405e-07 -198.1715 0 Loop time of 1.03964 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502635 -198.171502635 -198.171502635 Force two-norm initial, final = 2.20989e-06 1.15239e-08 Force max component initial, final = 1.8786e-06 3.3244e-09 Final line search alpha, max atom move = 0.5 1.6622e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96533 | 0.96533 | 0.96533 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Other | | 0.0506 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70280 -198.1715 -198.1715 0.00011132969 0.00058614468 6.6621384e-05 -0.00031877701 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70280 -198.1715 -198.1715 0.00011132969 0.00058614468 6.6621384e-05 -0.00031877701 -198.1715 0 70300 -198.1715 -198.1715 1.018523e-05 1.0434849e-05 4.4842545e-06 1.5636588e-05 -198.1715 0 70320 -198.1715 -198.1715 -1.3995884e-08 7.5826815e-07 -8.1494397e-07 1.4688171e-08 -198.1715 0 Loop time of 0.658931 on 1 procs for 40 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502522 -198.171502522 -198.171502522 Force two-norm initial, final = 2.21204e-06 2.20116e-08 Force max component initial, final = 1.88081e-06 6.5881e-09 Final line search alpha, max atom move = 0.5 3.29405e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63038 | 0.63038 | 0.63038 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 3.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.006134 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70320 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70320 -198.1715 -198.1715 0.00011105867 0.00058727313 6.5276338e-05 -0.00031937344 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70320 -198.1715 -198.1715 0.00011105867 0.00058727313 6.5276338e-05 -0.00031937344 -198.1715 0 70400 -198.1715 -198.1715 -7.9665735e-06 -5.7236216e-06 -1.0484232e-05 -7.6918666e-06 -198.1715 0 70500 -198.1715 -198.1715 1.2829977e-06 1.1209706e-06 1.824311e-06 9.0371155e-07 -198.1715 0 70600 -198.1715 -198.1715 -8.0018233e-07 -1.2331628e-06 -2.825396e-07 -8.8484456e-07 -198.1715 0 70679 -198.1715 -198.1715 1.8546493e-07 1.5532112e-07 1.8440584e-07 2.1666782e-07 -198.1715 0 Loop time of 5.87201 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150241 -198.17150241 -198.17150241 Force two-norm initial, final = 2.21568e-06 1.04068e-09 Force max component initial, final = 1.88443e-06 6.95238e-10 Final line search alpha, max atom move = 1 6.95238e-10 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4891 | 5.4891 | 5.4891 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070909 | 0.070909 | 0.070909 | 0.0 | 1.21 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.01 Other | | 0.3112 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70679 -198.1715 -198.1715 0.0001111918 0.00058721192 6.593918e-05 -0.00031957571 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70679 -198.1715 -198.1715 0.0001111918 0.00058721192 6.593918e-05 -0.00031957571 -198.1715 0 70700 -198.1715 -198.1715 -3.2531693e-07 -2.6679075e-07 -3.353882e-07 -3.7377183e-07 -198.1715 0 70777 -198.1715 -198.1715 4.1793042e-08 4.3398868e-08 2.3756456e-08 5.8223801e-08 -198.1715 0 Loop time of 1.61273 on 1 procs for 98 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502298 -198.171502298 -198.171502298 Force two-norm initial, final = 2.21587e-06 2.46138e-10 Force max component initial, final = 1.88423e-06 1.86827e-10 Final line search alpha, max atom move = 1 1.86827e-10 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.56 | 1.56 | 1.56 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 1.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Other | | 0.03138 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70777 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70777 -198.1715 -198.1715 0.00011098177 0.00058764178 6.5441998e-05 -0.00032013846 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70777 -198.1715 -198.1715 0.00011098177 0.00058764178 6.5441998e-05 -0.00032013846 -198.1715 0 70800 -198.1715 -198.1715 -5.1539578e-07 -3.7780606e-07 -1.2253827e-07 -1.045843e-06 -198.1715 0 70876 -198.1715 -198.1715 4.9352358e-07 -1.732568e-06 1.8350544e-08 3.1947882e-06 -198.1715 0 Loop time of 1.61793 on 1 procs for 99 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502186 -198.171502186 -198.171502186 Force two-norm initial, final = 2.21774e-06 1.82026e-08 Force max component initial, final = 1.88561e-06 1.02514e-08 Final line search alpha, max atom move = 1 1.02514e-08 Iterations, force evaluations = 99 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5083 | 1.5083 | 1.5083 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 1.30 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Other | | 0.08829 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70876 -198.1715 -198.1715 0.00011136717 0.00058640761 6.5100055e-05 -0.00031740614 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70876 -198.1715 -198.1715 0.00011136717 0.00058640761 6.5100055e-05 -0.00031740614 -198.1715 0 70900 -198.1715 -198.1715 6.6635964e-06 6.52379e-06 6.5520709e-06 6.9149282e-06 -198.1715 0 70947 -198.1715 -198.1715 -2.570502e-08 4.2962039e-07 3.6823338e-07 -8.7496883e-07 -198.1715 0 Loop time of 1.17205 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502075 -198.171502075 -198.171502075 Force two-norm initial, final = 2.21026e-06 6.0019e-09 Force max component initial, final = 1.88165e-06 2.80758e-09 Final line search alpha, max atom move = 0.5 1.40379e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036083 | 0.036083 | 0.036083 | 0.0 | 3.08 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Other | | 0.04748 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70947 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70947 -198.1715 -198.1715 0.00011078157 0.00058911152 6.5113436e-05 -0.00032188025 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70947 -198.1715 -198.1715 0.00011078157 0.00058911152 6.5113436e-05 -0.00032188025 -198.1715 0 70986 -198.1715 -198.1715 -1.0138117e-08 2.2017563e-07 -2.273059e-07 -2.3284081e-08 -198.1715 0 Loop time of 0.651633 on 1 procs for 39 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501963 -198.171501963 -198.171501963 Force two-norm initial, final = 2.22364e-06 2.09226e-08 Force max component initial, final = 1.89033e-06 6.42906e-09 Final line search alpha, max atom move = 0.5 3.21453e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60703 | 0.60703 | 0.60703 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.50 Other | | 0.02632 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70986 -198.1715 -198.1715 0.00011073081 0.00058944387 6.4181386e-05 -0.00032143281 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70986 -198.1715 -198.1715 0.00011073081 0.00058944387 6.4181386e-05 -0.00032143281 -198.1715 0 71000 -198.1715 -198.1715 -1.0673526e-06 1.0116547e-05 -0.0001476992 0.0001343806 -198.1715 0 71021 -198.1715 -198.1715 -5.0880648e-07 -3.3369202e-07 -7.2528323e-07 -4.6744419e-07 -198.1715 0 Loop time of 0.585368 on 1 procs for 35 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501852 -198.171501852 -198.171501852 Force two-norm initial, final = 2.22435e-06 3.66889e-08 Force max component initial, final = 1.89139e-06 1.4877e-08 Final line search alpha, max atom move = 0.5 7.43848e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55784 | 0.55784 | 0.55784 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Other | | 0.02569 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71021 -198.1715 -198.1715 0.00011016578 0.0005894317 6.3346925e-05 -0.00032228128 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71021 -198.1715 -198.1715 0.00011016578 0.0005894317 6.3346925e-05 -0.00032228128 -198.1715 0 71067 -198.1715 -198.1715 3.7134635e-07 -9.1169299e-06 1.0444881e-05 -2.1391205e-07 -198.1715 0 Loop time of 0.774795 on 1 procs for 46 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501741 -198.171501741 -198.171501741 Force two-norm initial, final = 2.22553e-06 6.14429e-08 Force max component initial, final = 1.89135e-06 3.35153e-08 Final line search alpha, max atom move = 1 3.35153e-08 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68352 | 0.68352 | 0.68352 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Other | | 0.0684 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71067 -198.1715 -198.1715 0.00011097959 0.00058119025 7.4180535e-05 -0.00032243201 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71067 -198.1715 -198.1715 0.00011097959 0.00058119025 7.4180535e-05 -0.00032243201 -198.1715 0 71100 -198.1715 -198.1715 1.1845872e-05 1.1731817e-05 1.1930704e-05 1.1875095e-05 -198.1715 0 71102 -198.1715 -198.1715 -2.1662279e-06 -2.1018723e-06 -2.2105683e-06 -2.1862431e-06 -198.1715 0 Loop time of 0.588788 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150163 -198.17150163 -198.17150163 Force two-norm initial, final = 2.20694e-06 3.07036e-08 Force max component initial, final = 1.86491e-06 1.14629e-08 Final line search alpha, max atom move = 0.5 5.73143e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52027 | 0.52027 | 0.52027 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.06663 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71102 -198.1715 -198.1715 0.00010837564 0.00058874702 6.1188563e-05 -0.00032480866 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71102 -198.1715 -198.1715 0.00010837564 0.00058874702 6.1188563e-05 -0.00032480866 -198.1715 0 71200 -198.1715 -198.1715 -3.1832963e-09 -1.4956106e-09 -6.1312717e-09 -1.9230066e-09 -198.1715 0 71300 -198.1715 -198.1715 -1.1894865e-08 -2.4480989e-08 1.4680858e-08 -2.5884463e-08 -198.1715 0 71396 -198.1715 -198.1715 4.9198288e-10 5.542782e-10 8.2416015e-10 9.7510291e-11 -198.1715 0 Loop time of 4.83682 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501519 -198.171501519 -198.171501519 Force two-norm initial, final = 2.2267e-06 4.59223e-12 Force max component initial, final = 1.88916e-06 2.64454e-12 Final line search alpha, max atom move = 1 2.64454e-12 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5436 | 4.5436 | 4.5436 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051322 | 0.051322 | 0.051322 | 0.0 | 1.06 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.020983 | 0.020983 | 0.020983 | 0.0 | 0.43 Other | | 0.2208 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71396 -198.1715 -198.1715 0.00011047603 0.00059139121 6.3063445e-05 -0.00032302658 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71396 -198.1715 -198.1715 0.00011047603 0.00059139121 6.3063445e-05 -0.00032302658 -198.1715 0 71400 -198.1715 -198.1715 8.9573007e-09 1.9136434e-07 -3.3423473e-07 1.6974229e-07 -198.1715 0 71482 -198.1715 -198.1715 -2.7038457e-08 -3.9985246e-08 -1.7685137e-08 -2.3444988e-08 -198.1715 0 Loop time of 1.41648 on 1 procs for 86 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501408 -198.171501408 -198.171501408 Force two-norm initial, final = 2.23162e-06 1.6212e-10 Force max component initial, final = 1.89764e-06 1.28304e-10 Final line search alpha, max atom move = 1 1.28304e-10 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2764 | 1.2764 | 1.2764 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 1.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Other | | 0.1151 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71482 -198.1715 -198.1715 0.00011038214 0.00059189241 6.2708434e-05 -0.00032345444 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71482 -198.1715 -198.1715 0.00011038214 0.00059189241 6.2708434e-05 -0.00032345444 -198.1715 0 71500 -198.1715 -198.1715 7.0073321e-08 3.9369678e-05 -4.4213679e-05 5.0542214e-06 -198.1715 0 71516 -198.1715 -198.1715 -7.2178904e-09 -1.1232095e-06 1.1620119e-06 -6.0456085e-08 -198.1715 0 Loop time of 0.56577 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501298 -198.171501298 -198.171501298 Force two-norm initial, final = 2.23353e-06 2.03925e-08 Force max component initial, final = 1.89925e-06 8.10625e-09 Final line search alpha, max atom move = 0.5 4.05313e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55876 | 0.55876 | 0.55876 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Other | | 0.005257 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71516 -198.1715 -198.1715 0.00011033562 0.00059135098 6.3551601e-05 -0.00032389571 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71516 -198.1715 -198.1715 0.00011033562 0.00059135098 6.3551601e-05 -0.00032389571 -198.1715 0 71600 -198.1715 -198.1715 1.5855114e-10 5.5990996e-09 5.5328847e-09 -1.0656331e-08 -198.1715 0 71644 -198.1715 -198.1715 3.3063844e-09 1.2904518e-08 -5.3524695e-09 2.3671048e-09 -198.1715 0 Loop time of 2.1188 on 1 procs for 128 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501187 -198.171501187 -198.171501187 Force two-norm initial, final = 2.23306e-06 7.37356e-11 Force max component initial, final = 1.89751e-06 4.14077e-11 Final line search alpha, max atom move = 1 4.14077e-11 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 2.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Other | | 0.1219 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71644 -198.1715 -198.1715 0.00011027977 0.0005930288 6.2047699e-05 -0.00032423718 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71644 -198.1715 -198.1715 0.00011027977 0.0005930288 6.2047699e-05 -0.00032423718 -198.1715 0 71677 -198.1715 -198.1715 3.2609736e-07 -2.827265e-06 3.5117481e-06 2.9380896e-07 -198.1715 0 Loop time of 0.560176 on 1 procs for 33 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501077 -198.171501077 -198.171501077 Force two-norm initial, final = 2.23763e-06 2.44785e-08 Force max component initial, final = 1.9029e-06 1.12684e-08 Final line search alpha, max atom move = 1 1.12684e-08 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51656 | 0.51656 | 0.51656 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.04188 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71677 -198.1715 -198.1715 0.00011053623 0.00059073038 6.5228298e-05 -0.00032434999 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71677 -198.1715 -198.1715 0.00011053623 0.00059073038 6.5228298e-05 -0.00032434999 -198.1715 0 71700 -198.1715 -198.1715 -1.4851331e-07 -3.8381895e-06 7.5666256e-06 -4.173976e-06 -198.1715 0 71800 -198.1715 -198.1715 -1.5541907e-07 -2.9129046e-08 -3.8451688e-07 -5.2611289e-08 -198.1715 0 71900 -198.1715 -198.1715 3.492309e-08 -7.1281658e-08 -4.5843102e-08 2.2189403e-07 -198.1715 0 72000 -198.1715 -198.1715 4.7701359e-09 7.0808709e-08 -8.7566289e-08 3.1067988e-08 -198.1715 0 72100 -198.1715 -198.1715 -3.8507646e-10 3.8628371e-10 2.7193226e-10 -1.8134454e-09 -198.1715 0 72200 -198.1715 -198.1715 -1.0865465e-09 3.3365558e-09 -4.4478361e-09 -2.1483593e-09 -198.1715 0 72218 -198.1715 -198.1715 6.639303e-10 1.714679e-10 1.0549957e-09 7.6532736e-10 -198.1715 0 Loop time of 8.91292 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500967 -198.171500967 -198.171500967 Force two-norm initial, final = 2.23256e-06 6.05383e-12 Force max component initial, final = 1.89552e-06 3.38524e-12 Final line search alpha, max atom move = 1 3.38524e-12 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3819 | 8.3819 | 8.3819 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087794 | 0.087794 | 0.087794 | 0.0 | 0.99 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.4418 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72218 -198.1715 -198.1715 0.00011014444 0.00059409959 6.1381068e-05 -0.00032504735 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72218 -198.1715 -198.1715 0.00011014444 0.00059409959 6.1381068e-05 -0.00032504735 -198.1715 0 72289 -198.1715 -198.1715 -1.423201e-06 -6.387199e-07 -2.2669077e-06 -1.3639754e-06 -198.1715 0 Loop time of 1.17874 on 1 procs for 71 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 = -198.171500858 -198.171500858 -198.171500858 Force two-norm initial, final = 2.24159e-06 1.04301e-08 Force max component initial, final = 1.90633e-06 7.274e-09 Final line search alpha, max atom move = 0.5 3.637e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064614 | 0.064614 | 0.064614 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Other | | 0.08439 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72289 -198.1715 -198.1715 0.00010865423 0.00059400245 5.8776636e-05 -0.00032681638 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72289 -198.1715 -198.1715 0.00010865423 0.00059400245 5.8776636e-05 -0.00032681638 -198.1715 0 72300 -198.1715 -198.1715 -0.00018395217 -0.00019089744 -0.00020968294 -0.00015127611 -198.1715 0 72349 -198.1715 -198.1715 2.611685e-06 2.1668959e-05 -3.1047269e-05 1.7213364e-05 -198.1715 0 Loop time of 0.992448 on 1 procs for 60 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500748 -198.171500748 -198.171500748 Force two-norm initial, final = 2.24321e-06 1.379e-07 Force max component initial, final = 1.90602e-06 9.96237e-08 Final line search alpha, max atom move = 1 9.96237e-08 Iterations, force evaluations = 60 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93947 | 0.93947 | 0.93947 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029042 | 0.0029042 | 0.0029042 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Other | | 0.04993 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72349 -198.1715 -198.1715 0.00011262278 0.00061685189 2.9659768e-05 -0.00030864331 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72349 -198.1715 -198.1715 0.00011262278 0.00061685189 2.9659768e-05 -0.00030864331 -198.1715 0 72384 -198.1715 -198.1715 -1.2313745e-07 -2.8396493e-08 -9.3259755e-08 -2.4775609e-07 -198.1715 0 Loop time of 0.568562 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500639 -198.171500639 -198.171500639 Force two-norm initial, final = 2.2744e-06 2.72591e-08 Force max component initial, final = 1.97934e-06 1.09644e-08 Final line search alpha, max atom move = 0.5 5.48222e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52055 | 0.52055 | 0.52055 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Other | | 0.04617 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72384 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72384 -198.1715 -198.1715 0.00010982159 0.00059569626 6.0277243e-05 -0.00032650872 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72384 -198.1715 -198.1715 0.00010982159 0.00059569626 6.0277243e-05 -0.00032650872 -198.1715 0 72400 -198.1715 -198.1715 0.00013609662 0.00013407272 0.0001420878 0.00013212936 -198.1715 0 72500 -198.1715 -198.1715 -2.3417713e-08 -1.7721573e-08 -2.8067316e-08 -2.4464249e-08 -198.1715 0 72518 -198.1715 -198.1715 3.5420441e-10 -1.3241622e-09 -4.6267657e-10 2.849452e-09 -198.1715 0 Loop time of 2.18902 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500529 -198.171500529 -198.171500529 Force two-norm initial, final = 2.2481e-06 1.12529e-11 Force max component initial, final = 1.91146e-06 9.14325e-12 Final line search alpha, max atom move = 1 9.14325e-12 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0517 | 2.0517 | 2.0517 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043177 | 0.043177 | 0.043177 | 0.0 | 1.97 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Other | | 0.09384 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72518 -198.1715 -198.1715 0.00010987876 0.0005962651 6.0033551e-05 -0.00032666239 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72518 -198.1715 -198.1715 0.00010987876 0.0005962651 6.0033551e-05 -0.00032666239 -198.1715 0 72600 -198.1715 -198.1715 -1.7580611e-08 5.2165359e-09 -3.5394681e-08 -2.2563689e-08 -198.1715 0 72617 -198.1715 -198.1715 -4.2894814e-08 -8.7677599e-08 -1.5199017e-09 -3.9486941e-08 -198.1715 0 Loop time of 1.62891 on 1 procs for 99 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150042 -198.17150042 -198.17150042 Force two-norm initial, final = 2.24958e-06 3.09534e-10 Force max component initial, final = 1.91328e-06 2.81338e-10 Final line search alpha, max atom move = 1 2.81338e-10 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5596 | 1.5596 | 1.5596 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 1.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Other | | 0.04779 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72617 -198.1715 -198.1715 0.00010976913 0.0005967205 5.9695935e-05 -0.00032710903 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72617 -198.1715 -198.1715 0.00010976913 0.0005967205 5.9695935e-05 -0.00032710903 -198.1715 0 72700 -198.1715 -198.1715 1.2461857e-10 -1.3586643e-09 2.781005e-09 -1.048485e-09 -198.1715 0 72707 -198.1715 -198.1715 3.3282039e-09 8.6437723e-09 -7.6321047e-09 8.9729442e-09 -198.1715 0 Loop time of 1.48631 on 1 procs for 90 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 = -198.171500311 -198.171500311 -198.171500311 Force two-norm initial, final = 2.25141e-06 5.3338e-11 Force max component initial, final = 1.91474e-06 2.87922e-11 Final line search alpha, max atom move = 1 2.87922e-11 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044565 | 0.0044565 | 0.0044565 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Other | | 0.1565 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72707 -198.1715 -198.1715 0.00010974902 0.00059735853 5.935333e-05 -0.00032746481 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72707 -198.1715 -198.1715 0.00010974902 0.00059735853 5.935333e-05 -0.00032746481 -198.1715 0 72800 -198.1715 -198.1715 3.6574792e-08 2.3718811e-08 5.2341032e-08 3.3664532e-08 -198.1715 0 72900 -198.1715 -198.1715 8.570894e-10 1.4999743e-09 1.2130001e-09 -1.4170616e-10 -198.1715 0 73000 -198.1715 -198.1715 1.1798322e-10 2.2934737e-10 2.4573496e-10 -1.2113267e-10 -198.1715 0 73015 -198.1715 -198.1715 -6.5151944e-11 -2.9149985e-10 7.5244384e-11 2.0799631e-11 -198.1715 0 Loop time of 5.03551 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500203 -198.171500203 -198.171500203 Force two-norm initial, final = 2.2536e-06 1.22128e-12 Force max component initial, final = 1.91679e-06 9.35357e-13 Final line search alpha, max atom move = 1 9.35357e-13 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7032 | 4.7032 | 4.7032 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096851 | 0.096851 | 0.096851 | 0.0 | 1.92 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Other | | 0.2347 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73015 -198.1715 -198.1715 0.00010967928 0.00059789137 5.9024526e-05 -0.00032787807 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73015 -198.1715 -198.1715 0.00010967928 0.00059789137 5.9024526e-05 -0.00032787807 -198.1715 0 73088 -198.1715 -198.1715 1.1288726e-07 1.2360389e-07 1.6736017e-07 4.7697723e-08 -198.1715 0 Loop time of 1.20077 on 1 procs for 73 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500094 -198.171500094 -198.171500094 Force two-norm initial, final = 2.25559e-06 5.08186e-09 Force max component initial, final = 1.9185e-06 1.32332e-09 Final line search alpha, max atom move = 1 1.32332e-09 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Other | | 0.05211 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73088 -198.1715 -198.1715 0.0001097259 0.00059855706 5.885529e-05 -0.00032823466 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73088 -198.1715 -198.1715 0.0001097259 0.00059855706 5.885529e-05 -0.00032823466 -198.1715 0 73100 -198.1715 -198.1715 1.1465839e-07 -3.3966355e-06 -5.6021152e-06 9.3427259e-06 -198.1715 0 73122 -198.1715 -198.1715 -3.09896e-09 -8.7999218e-08 8.188684e-08 -3.1845024e-09 -198.1715 0 Loop time of 0.563947 on 1 procs for 34 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499986 -198.171499986 -198.171499986 Force two-norm initial, final = 2.25788e-06 1.97651e-08 Force max component initial, final = 1.92063e-06 8.11971e-09 Final line search alpha, max atom move = 0.5 4.05985e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55706 | 0.55706 | 0.55706 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Other | | 0.005135 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73122 -198.1715 -198.1715 0.00010954354 0.00059888716 5.84333e-05 -0.00032868983 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73122 -198.1715 -198.1715 0.00010954354 0.00059888716 5.84333e-05 -0.00032868983 -198.1715 0 73189 -198.1715 -198.1715 5.7276051e-07 5.5190551e-07 6.0339294e-07 5.6298308e-07 -198.1715 0 Loop time of 1.08182 on 1 procs for 67 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499877 -198.171499877 -198.171499877 Force two-norm initial, final = 2.25948e-06 7.70312e-09 Force max component initial, final = 1.92169e-06 2.24304e-09 Final line search alpha, max atom move = 0.5 1.12152e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Other | | 0.03045 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73189 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73189 -198.1715 -198.1715 0.00011005306 0.00060006884 5.8618274e-05 -0.00032852794 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73189 -198.1715 -198.1715 0.00011005306 0.00060006884 5.8618274e-05 -0.00032852794 -198.1715 0 73200 -198.1715 -198.1715 0.00018045837 0.000172963 0.00016267914 0.00020573298 -198.1715 0 73300 -198.1715 -198.1715 1.130228e-05 1.9371312e-05 1.6560747e-05 -2.025221e-06 -198.1715 0 73400 -198.1715 -198.1715 -8.2961824e-07 -1.0483204e-06 9.9335368e-06 -1.1374071e-05 -198.1715 0 73442 -198.1715 -198.1715 3.582462e-06 4.1563506e-06 1.7036888e-06 4.8873465e-06 -198.1715 0 Loop time of 4.14309 on 1 procs for 253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499769 -198.171499769 -198.171499769 Force two-norm initial, final = 2.26267e-06 2.24819e-08 Force max component initial, final = 1.92549e-06 1.56824e-08 Final line search alpha, max atom move = 1 1.56824e-08 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7039 | 3.7039 | 3.7039 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073596 | 0.073596 | 0.073596 | 0.0 | 1.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.01 Other | | 0.365 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73442 -198.1715 -198.1715 0.00011299641 0.000604215 5.9382095e-05 -0.00032460785 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73442 -198.1715 -198.1715 0.00011299641 0.000604215 5.9382095e-05 -0.00032460785 -198.1715 0 73477 -198.1715 -198.1715 9.6174318e-08 -3.8567196e-10 7.1258847e-08 2.1764978e-07 -198.1715 0 Loop time of 0.584119 on 1 procs for 35 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499661 -198.171499661 -198.171499661 Force two-norm initial, final = 2.26825e-06 1.82251e-08 Force max component initial, final = 1.93879e-06 7.52774e-09 Final line search alpha, max atom move = 0.5 3.76387e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51575 | 0.51575 | 0.51575 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.06652 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73477 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73477 -198.1715 -198.1715 0.00010944377 0.0006006 5.7413124e-05 -0.00032968181 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73477 -198.1715 -198.1715 0.00010944377 0.0006006 5.7413124e-05 -0.00032968181 -198.1715 0 73500 -198.1715 -198.1715 -2.8726957e-06 8.4749655e-06 9.8847323e-06 -2.6977785e-05 -198.1715 0 73564 -198.1715 -198.1715 -4.7233225e-08 -1.1188167e-07 2.6413243e-08 -5.6231246e-08 -198.1715 0 Loop time of 1.41556 on 1 procs for 87 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499554 -198.171499554 -198.171499554 Force two-norm initial, final = 2.26538e-06 4.11651e-10 Force max component initial, final = 1.92719e-06 3.59003e-10 Final line search alpha, max atom move = 1 3.59003e-10 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2959 | 1.2959 | 1.2959 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024562 | 0.024562 | 0.024562 | 0.0 | 1.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Other | | 0.09486 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73564 -198.1715 -198.1715 0.00010923398 0.00060103024 5.7031721e-05 -0.00033036002 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73564 -198.1715 -198.1715 0.00010923398 0.00060103024 5.7031721e-05 -0.00033036002 -198.1715 0 73600 -198.1715 -198.1715 6.0330192e-06 6.0386014e-06 6.019975e-06 6.0404811e-06 -198.1715 0 73700 -198.1715 -198.1715 -7.152401e-09 -1.7268514e-08 -2.4022216e-09 -1.7864673e-09 -198.1715 0 73774 -198.1715 -198.1715 5.9796612e-10 9.9939273e-09 4.6601759e-09 -1.2860205e-08 -198.1715 0 Loop time of 3.4391 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499446 -198.171499446 -198.171499446 Force two-norm initial, final = 2.26741e-06 5.6281e-11 Force max component initial, final = 1.92857e-06 4.12655e-11 Final line search alpha, max atom move = 1 4.12655e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1395 | 3.1395 | 3.1395 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091765 | 0.091765 | 0.091765 | 0.0 | 2.67 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.01 Other | | 0.2073 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73774 -198.1715 -198.1715 0.0001092155 0.00060169389 5.6673511e-05 -0.0003307209 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73774 -198.1715 -198.1715 0.0001092155 0.00060169389 5.6673511e-05 -0.0003307209 -198.1715 0 73800 -198.1715 -198.1715 5.8433867e-06 5.4078963e-06 5.7533634e-06 6.3689004e-06 -198.1715 0 73809 -198.1715 -198.1715 2.5162558e-08 -4.6566862e-07 1.5645916e-07 3.8469714e-07 -198.1715 0 Loop time of 0.567696 on 1 procs for 35 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 = -198.171499339 -198.171499339 -198.171499339 Force two-norm initial, final = 2.26968e-06 1.99502e-08 Force max component initial, final = 1.9307e-06 8.14871e-09 Final line search alpha, max atom move = 0.5 4.07435e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54011 | 0.54011 | 0.54011 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Other | | 0.02576 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73809 -198.1715 -198.1715 0.0001091737 0.00060175993 5.6488783e-05 -0.0003307276 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73809 -198.1715 -198.1715 0.0001091737 0.00060175993 5.6488783e-05 -0.0003307276 -198.1715 0 73881 -198.1715 -198.1715 3.1133849e-07 7.375928e-08 5.8457808e-07 2.756781e-07 -198.1715 0 Loop time of 1.18045 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499231 -198.171499231 -198.171499231 Force two-norm initial, final = 2.26993e-06 1.62425e-08 Force max component initial, final = 1.93091e-06 5.21026e-09 Final line search alpha, max atom move = 0.5 2.60513e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040247 | 0.040247 | 0.040247 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Other | | 0.06809 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73881 -198.1715 -198.1715 0.00010939355 0.00060284114 5.6580421e-05 -0.00033124091 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73881 -198.1715 -198.1715 0.00010939355 0.00060284114 5.6580421e-05 -0.00033124091 -198.1715 0 73900 -198.1715 -198.1715 -8.5140054e-09 -1.1210054e-05 1.3421278e-05 -2.2367658e-06 -198.1715 0 73973 -198.1715 -198.1715 3.0337493e-05 3.8596207e-05 1.3169545e-05 3.9246726e-05 -198.1715 0 Loop time of 1.51032 on 1 procs for 92 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499124 -198.171499124 -198.171499124 Force two-norm initial, final = 2.27173e-06 1.83655e-07 Force max component initial, final = 1.93438e-06 1.25934e-07 Final line search alpha, max atom move = 1 1.25934e-07 Iterations, force evaluations = 92 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4141 | 1.4141 | 1.4141 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044923 | 0.0044923 | 0.0044923 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Other | | 0.09151 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73973 -198.1715 -198.1715 0.00013935337 0.00064190536 6.8828867e-05 -0.00029267411 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73973 -198.1715 -198.1715 0.00013935337 0.00064190536 6.8828867e-05 -0.00029267411 -198.1715 0 74000 -198.1715 -198.1715 -3.6198646e-06 -4.4072038e-06 -4.5863756e-06 -1.8660145e-06 -198.1715 0 74044 -198.1715 -198.1715 5.5696201e-08 5.068244e-08 4.2504317e-08 7.3901845e-08 -198.1715 0 Loop time of 1.15725 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499018 -198.171499018 -198.171499018 Force two-norm initial, final = 2.33211e-06 4.27816e-09 Force max component initial, final = 2.05973e-06 1.33163e-09 Final line search alpha, max atom move = 0.5 6.65816e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034828 | 0.0034828 | 0.0034828 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.08835 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 74044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74044 -198.1715 -198.1715 0.00010900518 0.00060390154 5.5365255e-05 -0.00033225125 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74044 -198.1715 -198.1715 0.00010900518 0.00060390154 5.5365255e-05 -0.00033225125 -198.1715 0 74100 -198.1715 -198.1715 4.4135866e-05 5.1668493e-05 5.8370143e-05 2.2368961e-05 -198.1715 0 74178 -198.1715 -198.1715 -2.104078e-09 -2.5435265e-09 -3.4490096e-09 -3.1969794e-10 -198.1715 0 Loop time of 2.18755 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498911 -198.171498911 -198.171498911 Force two-norm initial, final = 2.27782e-06 1.49991e-11 Force max component initial, final = 1.93778e-06 1.10671e-11 Final line search alpha, max atom move = 1 1.10671e-11 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080079 | 0.080079 | 0.080079 | 0.0 | 3.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Other | | 0.1506 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 74178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74178 -198.1715 -198.1715 0.00010888106 0.00060439009 5.4982807e-05 -0.0003327297 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74178 -198.1715 -198.1715 0.00010888106 0.00060439009 5.4982807e-05 -0.0003327297 -198.1715 0 74200 -198.1715 -198.1715 6.4492038e-09 1.2781552e-08 -4.0839449e-08 4.7405508e-08 -198.1715 0 74300 -198.1715 -198.1715 1.5242173e-05 -2.6026276e-07 2.1248212e-05 2.4738569e-05 -198.1715 0 74400 -198.1715 -198.1715 1.1411994e-05 1.0644922e-05 1.2524196e-05 1.1066864e-05 -198.1715 0 74500 -198.1715 -198.1715 5.3349486e-06 1.0234612e-05 3.3613729e-06 2.408861e-06 -198.1715 0 74600 -198.1715 -198.1715 4.6852733e-08 -2.8813692e-06 3.2816478e-06 -2.5972039e-07 -198.1715 0 74633 -198.1715 -198.1715 -4.5581149e-10 -6.2068167e-10 2.1643451e-10 -9.6318731e-10 -198.1715 0 Loop time of 7.53275 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498804 -198.171498804 -198.171498804 Force two-norm initial, final = 2.27968e-06 1.05365e-11 Force max component initial, final = 1.93935e-06 3.09065e-12 Final line search alpha, max atom move = 1 3.09065e-12 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9777 | 6.9777 | 6.9777 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.01 Other | | 0.4089 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 74633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74633 -198.1715 -198.1715 0.00010881636 0.00060493375 5.4649985e-05 -0.00033313464 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74633 -198.1715 -198.1715 0.00010881636 0.00060493375 5.4649985e-05 -0.00033313464 -198.1715 0 74668 -198.1715 -198.1715 -1.670669e-06 -1.6582338e-06 -1.6905605e-06 -1.6632128e-06 -198.1715 0 Loop time of 0.568532 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171498698 -198.171498698 -198.171498698 Force two-norm initial, final = 2.2817e-06 2.19249e-08 Force max component initial, final = 1.9411e-06 8.15568e-09 Final line search alpha, max atom move = 0.5 4.07784e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54095 | 0.54095 | 0.54095 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Other | | 0.02573 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 74668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74668 -198.1715 -198.1715 0.00010707982 0.0006038179 5.2622743e-05 -0.00033520119 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74668 -198.1715 -198.1715 0.00010707982 0.0006038179 5.2622743e-05 -0.00033520119 -198.1715 0 74700 -198.1715 -198.1715 -3.3782569e-07 -2.1641402e-07 -4.1422661e-07 -3.8283644e-07 -198.1715 0 74739 -198.1715 -198.1715 -2.9297046e-08 -4.6853458e-07 -5.0348796e-07 8.841314e-07 -198.1715 0 Loop time of 1.15902 on 1 procs for 71 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 = -198.171498592 -198.171498592 -198.171498592 Force two-norm initial, final = 2.28138e-06 8.11657e-09 Force max component initial, final = 1.93752e-06 2.83698e-09 Final line search alpha, max atom move = 0.5 1.41849e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035417 | 0.0035417 | 0.0035417 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Other | | 0.1089 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 74739 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74739 -198.1715 -198.1715 0.00010865479 0.00060554929 5.347321e-05 -0.00033305812 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74739 -198.1715 -198.1715 0.00010865479 0.00060554929 5.347321e-05 -0.00033305812 -198.1715 0 74800 -198.1715 -198.1715 -5.7517344e-07 2.6443576e-06 1.9054361e-06 -6.2753139e-06 -198.1715 0 74900 -198.1715 -198.1715 -5.1286239e-08 8.858074e-08 2.4527247e-07 -4.8771193e-07 -198.1715 0 75000 -198.1715 -198.1715 -1.1094354e-08 5.1041933e-08 9.4312943e-08 -1.7863794e-07 -198.1715 0 75046 -198.1715 -198.1715 5.8938933e-10 3.0635399e-09 -2.9832104e-09 1.6878384e-09 -198.1715 0 Loop time of 5.01838 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 = -198.171498486 -198.171498486 -198.171498486 Force two-norm initial, final = 2.28328e-06 1.55551e-11 Force max component initial, final = 1.94307e-06 9.83021e-12 Final line search alpha, max atom move = 1 9.83021e-12 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5964 | 4.5964 | 4.5964 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17827 | 0.17827 | 0.17827 | 0.0 | 3.55 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.01 Other | | 0.243 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 75046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75046 -198.1715 -198.1715 0.00010861836 0.00060656267 5.3637231e-05 -0.00033434483 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75046 -198.1715 -198.1715 0.00010861836 0.00060656267 5.3637231e-05 -0.00033434483 -198.1715 0 75100 -198.1715 -198.1715 1.3841873e-05 9.9599747e-06 1.1022433e-05 2.054321e-05 -198.1715 0 75200 -198.1715 -198.1715 -8.5920302e-07 -1.3418673e-06 -9.8975211e-07 -2.4598968e-07 -198.1715 0 75214 -198.1715 -198.1715 4.0784367e-08 1.5553e-07 4.5533881e-07 -4.8851572e-07 -198.1715 0 Loop time of 2.7123 on 1 procs for 168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149838 -198.17149838 -198.17149838 Force two-norm initial, final = 2.28775e-06 2.30325e-09 Force max component initial, final = 1.94632e-06 1.56754e-09 Final line search alpha, max atom move = 1 1.56754e-09 Iterations, force evaluations = 168 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4988 | 2.4988 | 2.4988 | 0.0 | 92.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028611 | 0.028611 | 0.028611 | 0.0 | 1.05 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Other | | 0.1845 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 75214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75214 -198.1715 -198.1715 0.0001085922 0.00060725685 5.3759037e-05 -0.0003352393 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75214 -198.1715 -198.1715 0.0001085922 0.00060725685 5.3759037e-05 -0.0003352393 -198.1715 0 75300 -198.1715 -198.1715 9.2474244e-08 9.2594846e-08 7.8040276e-08 1.0678761e-07 -198.1715 0 75400 -198.1715 -198.1715 4.3637684e-11 2.9041285e-10 -5.8048061e-10 4.2098082e-10 -198.1715 0 75471 -198.1715 -198.1715 -2.8018458e-10 -1.3055777e-09 -1.2931998e-09 1.7582238e-09 -198.1715 0 Loop time of 4.11741 on 1 procs for 257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498274 -198.171498274 -198.171498274 Force two-norm initial, final = 2.29106e-06 8.27626e-12 Force max component initial, final = 1.94855e-06 5.64174e-12 Final line search alpha, max atom move = 1 5.64174e-12 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9028 | 3.9028 | 3.9028 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053176 | 0.053176 | 0.053176 | 0.0 | 1.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Other | | 0.1609 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 75471 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75471 -198.1715 -198.1715 0.0001084848 0.0006076418 5.2965869e-05 -0.00033515327 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75471 -198.1715 -198.1715 0.0001084848 0.0006076418 5.2965869e-05 -0.00033515327 -198.1715 0 75500 -198.1715 -198.1715 1.4982082e-05 -2.8858191e-05 -2.1772483e-05 9.5576921e-05 -198.1715 0 75600 -198.1715 -198.1715 4.7220658e-09 -3.9320669e-09 3.7064532e-09 1.4391811e-08 -198.1715 0 75646 -198.1715 -198.1715 4.593369e-10 -8.7417104e-11 1.3352004e-09 1.3022737e-10 -198.1715 0 Loop time of 2.8453 on 1 procs for 175 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 = -198.171498169 -198.171498169 -198.171498169 Force two-norm initial, final = 2.29177e-06 6.97027e-12 Force max component initial, final = 1.94979e-06 4.28436e-12 Final line search alpha, max atom move = 1 4.28436e-12 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5567 | 2.5567 | 2.5567 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090223 | 0.090223 | 0.090223 | 0.0 | 3.17 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Other | | 0.198 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 75646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75646 -198.1715 -198.1715 0.00010841921 0.00060818479 5.2632e-05 -0.00033555915 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75646 -198.1715 -198.1715 0.00010841921 0.00060818479 5.2632e-05 -0.00033555915 -198.1715 0 75700 -198.1715 -198.1715 1.4567477e-06 2.8907382e-05 -3.7819605e-05 1.3282466e-05 -198.1715 0 75710 -198.1715 -198.1715 -1.5914088e-07 -1.9388377e-07 -1.4432161e-07 -1.3921725e-07 -198.1715 0 Loop time of 1.05784 on 1 procs for 64 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171498063 -198.171498063 -198.171498063 Force two-norm initial, final = 2.2938e-06 1.01527e-08 Force max component initial, final = 1.95153e-06 2.60222e-09 Final line search alpha, max atom move = 0.5 1.30111e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9425 | 0.9425 | 0.9425 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 2.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Other | | 0.09143 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 75710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75710 -198.1715 -198.1715 0.00010819324 0.00060853269 5.214983e-05 -0.00033610279 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75710 -198.1715 -198.1715 0.00010819324 0.00060853269 5.214983e-05 -0.00033610279 -198.1715 0 75800 -198.1715 -198.1715 -3.6775963e-09 3.6377274e-08 -2.4087751e-08 -2.3322312e-08 -198.1715 0 75900 -198.1715 -198.1715 -2.2318368e-09 -3.0842662e-09 -3.583789e-09 -2.745506e-11 -198.1715 0 76000 -198.1715 -198.1715 6.4587474e-11 8.5793224e-10 -1.263469e-10 -5.3782292e-10 -198.1715 0 76007 -198.1715 -198.1715 2.7513932e-10 -3.300978e-10 7.56439e-10 3.9907676e-10 -198.1715 0 Loop time of 4.87414 on 1 procs for 297 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 = -198.171497958 -198.171497958 -198.171497958 Force two-norm initial, final = 2.29548e-06 3.42714e-12 Force max component initial, final = 1.95264e-06 2.42724e-12 Final line search alpha, max atom move = 1 2.42724e-12 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5799 | 4.5799 | 4.5799 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055493 | 0.055493 | 0.055493 | 0.0 | 1.14 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.2379 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 76007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76007 -198.1715 -198.1715 0.00010828633 0.00060926803 5.1958418e-05 -0.00033636745 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76007 -198.1715 -198.1715 0.00010828633 0.00060926803 5.1958418e-05 -0.00033636745 -198.1715 0 76041 -198.1715 -198.1715 -7.3558297e-09 2.9121303e-09 -2.4896179e-08 -8.3440461e-11 -198.1715 0 Loop time of 0.543098 on 1 procs for 34 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171497853 -198.171497853 -198.171497853 Force two-norm initial, final = 2.29783e-06 1.99088e-08 Force max component initial, final = 1.955e-06 8.15629e-09 Final line search alpha, max atom move = 0.5 4.07815e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53609 | 0.53609 | 0.53609 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Other | | 0.005279 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 76041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76041 -198.1715 -198.1715 0.00010821232 0.00060981293 5.159624e-05 -0.00033677221 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76041 -198.1715 -198.1715 0.00010821232 0.00060981293 5.159624e-05 -0.00033677221 -198.1715 0 76100 -198.1715 -198.1715 -3.424673e-06 -6.068094e-06 -6.7683278e-06 2.5624027e-06 -198.1715 0 76200 -198.1715 -198.1715 -1.3415721e-06 -1.5591029e-06 -1.4286224e-06 -1.036991e-06 -198.1715 0 76300 -198.1715 -198.1715 -3.1682793e-07 -6.0928796e-08 -1.3748195e-07 -7.5207303e-07 -198.1715 0 76400 -198.1715 -198.1715 1.9278822e-09 2.9634855e-09 5.0050149e-10 2.3196595e-09 -198.1715 0 76491 -198.1715 -198.1715 -2.8001289e-10 -1.279451e-10 -3.776632e-10 -3.3443036e-10 -198.1715 0 Loop time of 7.34936 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497748 -198.171497748 -198.171497748 Force two-norm initial, final = 2.29994e-06 2.30817e-12 Force max component initial, final = 1.95675e-06 1.21184e-12 Final line search alpha, max atom move = 1 1.21184e-12 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8132 | 6.8132 | 6.8132 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 1.63 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.4151 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 76491 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76491 -198.1715 -198.1715 0.00010815306 0.00061035171 5.1284239e-05 -0.00033717676 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76491 -198.1715 -198.1715 0.00010815306 0.00061035171 5.1284239e-05 -0.00033717676 -198.1715 0 76500 -198.1715 -198.1715 -4.7198415e-07 3.2615772e-06 -2.8876913e-06 -1.7898384e-06 -198.1715 0 76576 -198.1715 -198.1715 7.2671192e-08 5.8982001e-08 7.4130262e-08 8.4901313e-08 -198.1715 0 Loop time of 1.40948 on 1 procs for 85 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497644 -198.171497644 -198.171497644 Force two-norm initial, final = 2.30188e-06 4.13913e-10 Force max component initial, final = 1.95848e-06 2.72429e-10 Final line search alpha, max atom move = 1 2.72429e-10 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2616 | 1.2616 | 1.2616 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042388 | 0.0042388 | 0.0042388 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Other | | 0.1435 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 76576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76576 -198.1715 -198.1715 12.075589 19.115371 4.6141515 12.497243 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76576 -198.1715 -198.1715 12.075589 19.115371 4.6141515 12.497243 -198.1715 0 76600 -198.17151 -198.17151 0.63455981 0.27161932 2.0465558 -0.41449572 -198.17151 0 76700 -198.17151 -198.17151 0.18076868 0.38836459 -0.027755666 0.18169713 -198.17151 0 76800 -198.17151 -198.17151 0.012534878 0.12445499 -0.051740954 -0.035109399 -198.17151 0 76900 -198.17151 -198.17151 0.12793895 0.20703792 0.2486172 -0.071838269 -198.17151 0 77000 -198.17151 -198.17151 0.059873918 0.052143965 0.049989929 0.077487861 -198.17151 0 77100 -198.17151 -198.17151 0.014128945 0.018506242 0.020678058 0.0032025343 -198.17151 0 77200 -198.17151 -198.17151 0.00019474342 0.0015807998 0.0018663171 -0.0028628866 -198.17151 0 77300 -198.17151 -198.17151 -8.7556284e-05 0.00065008467 0.0019272963 -0.0028400499 -198.17151 0 77387 -198.17151 -198.17151 1.6819025e-06 -4.7053474e-06 9.679169e-06 7.1885917e-08 -198.17151 0 Loop time of 13.4408 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497624 -198.171512618 -198.171512618 Force two-norm initial, final = 0.0748884 3.462e-08 Force max component initial, final = 0.0613369 3.1061e-08 Final line search alpha, max atom move = 1 3.1061e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.332 | 12.332 | 12.332 | 0.0 | 91.75 Neigh | 0.068498 | 0.068498 | 0.068498 | 0.0 | 0.51 Comm | 0.27753 | 0.27753 | 0.27753 | 0.0 | 2.06 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.15 Modify | 0.042427 | 0.042427 | 0.042427 | 0.0 | 0.32 Other | | 0.7 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 77387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77387 -198.17151 -198.17151 1.7192678e-05 -0.00022295295 1.6664332e-05 0.00025786666 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77387 -198.17151 -198.17151 1.7192678e-05 -0.00022295295 1.6664332e-05 0.00025786666 -198.17151 0 77400 -198.17151 -198.17151 -6.217644e-08 -8.0590916e-06 3.8081154e-06 4.0644469e-06 -198.17151 0 77500 -198.17151 -198.17151 -1.8211442e-08 -1.7268143e-08 -1.9258738e-08 -1.8107445e-08 -198.17151 0 77520 -198.17151 -198.17151 -1.8727834e-09 1.3914862e-09 3.6631513e-09 -1.0672988e-08 -198.17151 0 Loop time of 2.18495 on 1 procs for 133 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512586 -198.171512586 -198.171512586 Force two-norm initial, final = 1.12921e-06 5.00563e-11 Force max component initial, final = 8.27496e-07 3.42497e-11 Final line search alpha, max atom move = 1 3.42497e-11 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9292 | 1.9292 | 1.9292 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 4.59 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Other | | 0.155 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 77520 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77520 -198.17151 -198.17151 1.5492682e-05 -0.00021811094 6.9051634e-06 0.00025768382 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77520 -198.17151 -198.17151 1.5492682e-05 -0.00021811094 6.9051634e-06 0.00025768382 -198.17151 0 77600 -198.17151 -198.17151 4.0481503e-08 1.4831284e-07 8.0889324e-08 -1.0775766e-07 -198.17151 0 77648 -198.17151 -198.17151 -4.3315746e-09 2.3358683e-08 -2.2135786e-08 -1.4217621e-08 -198.17151 0 Loop time of 2.08891 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512554 -198.171512554 -198.171512554 Force two-norm initial, final = 1.11789e-06 1.38128e-10 Force max component initial, final = 8.26909e-07 7.49582e-11 Final line search alpha, max atom move = 1 7.49582e-11 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8917 | 1.8917 | 1.8917 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047089 | 0.047089 | 0.047089 | 0.0 | 2.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Other | | 0.1498 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 77648 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77648 -198.17151 -198.17151 1.5474029e-05 -0.00021795363 6.7956895e-06 0.00025758003 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77648 -198.17151 -198.17151 1.5474029e-05 -0.00021795363 6.7956895e-06 0.00025758003 -198.17151 0 77700 -198.17151 -198.17151 -1.1054071e-06 5.9629428e-06 7.7860865e-06 -1.7065251e-05 -198.17151 0 77800 -198.17151 -198.17151 -1.0945347e-09 -1.6779641e-09 7.3500858e-10 -2.3406486e-09 -198.17151 0 77837 -198.17151 -198.17151 -9.0680454e-10 -7.245378e-10 -9.2597909e-10 -1.0698967e-09 -198.17151 0 Loop time of 3.08115 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512522 -198.171512522 -198.171512522 Force two-norm initial, final = 1.11732e-06 5.91207e-12 Force max component initial, final = 8.26576e-07 3.43331e-12 Final line search alpha, max atom move = 1 3.43331e-12 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7128 | 2.7128 | 2.7128 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086572 | 0.086572 | 0.086572 | 0.0 | 2.81 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.67 Other | | 0.261 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 77837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77837 -198.17151 -198.17151 1.5461236e-05 -0.00021784241 6.7332323e-06 0.00025749288 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77837 -198.17151 -198.17151 1.5461236e-05 -0.00021784241 6.7332323e-06 0.00025749288 -198.17151 0 77900 -198.17151 -198.17151 2.032101e-07 -1.2816802e-05 -3.4275318e-07 1.3769186e-05 -198.17151 0 78000 -198.17151 -198.17151 -8.8258796e-08 -5.2258293e-08 -8.3105281e-08 -1.2941282e-07 -198.17151 0 78100 -198.17151 -198.17151 -5.9802974e-10 -1.1539658e-09 3.4287495e-10 -9.8299833e-10 -198.17151 0 78165 -198.17151 -198.17151 5.2445514e-10 -4.5063392e-10 -7.1808899e-10 2.7420883e-09 -198.17151 0 Loop time of 5.33539 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151249 -198.17151249 -198.17151249 Force two-norm initial, final = 1.11688e-06 9.46038e-12 Force max component initial, final = 8.26297e-07 8.79938e-12 Final line search alpha, max atom move = 1 8.79938e-12 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8407 | 4.8407 | 4.8407 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 2.90 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.3394 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 78165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78165 -198.17151 -198.17151 1.5446453e-05 -0.00021770687 6.6497913e-06 0.00025739644 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78165 -198.17151 -198.17151 1.5446453e-05 -0.00021770687 6.6497913e-06 0.00025739644 -198.17151 0 78200 -198.17151 -198.17151 2.295582e-06 1.5757184e-06 3.5690539e-06 1.7419738e-06 -198.17151 0 78220 -198.17151 -198.17151 -1.3088662e-06 3.0939552e-06 -2.1617738e-06 -4.8587799e-06 -198.17151 0 Loop time of 0.893907 on 1 procs for 55 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512459 -198.171512459 -198.171512459 Force two-norm initial, final = 1.11637e-06 2.48546e-08 Force max component initial, final = 8.25987e-07 1.55919e-08 Final line search alpha, max atom move = 1 1.55919e-08 Iterations, force evaluations = 55 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84197 | 0.84197 | 0.84197 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027368 | 0.0027368 | 0.0027368 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Other | | 0.04905 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 78220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78220 -198.17151 -198.17151 1.4120864e-05 -0.00021447713 4.4050881e-06 0.00025243463 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78220 -198.17151 -198.17151 1.4120864e-05 -0.00021447713 4.4050881e-06 0.00025243463 -198.17151 0 78288 -198.17151 -198.17151 -9.3886842e-10 -1.1592526e-08 1.4991879e-08 -6.2159587e-09 -198.17151 0 Loop time of 1.10457 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512427 -198.171512427 -198.171512427 Force two-norm initial, final = 1.0981e-06 3.90644e-09 Force max component initial, final = 8.10065e-07 1.09504e-09 Final line search alpha, max atom move = 0.5 5.47519e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04413 | 0.04413 | 0.04413 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Other | | 0.04715 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 78288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78288 -198.17151 -198.17151 1.5412575e-05 -0.00021744741 6.4981699e-06 0.00025718696 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78288 -198.17151 -198.17151 1.5412575e-05 -0.00021744741 6.4981699e-06 0.00025718696 -198.17151 0 78300 -198.17151 -198.17151 6.3752633e-06 1.9944034e-06 9.2267092e-06 7.9046773e-06 -198.17151 0 78357 -198.17151 -198.17151 -4.4595286e-09 2.7909227e-08 -9.8583229e-08 5.7295416e-08 -198.17151 0 Loop time of 1.12858 on 1 procs for 69 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512395 -198.171512395 -198.171512395 Force two-norm initial, final = 1.1154e-06 3.40761e-09 Force max component initial, final = 8.25315e-07 9.51849e-10 Final line search alpha, max atom move = 0.5 4.75924e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044106 | 0.044106 | 0.044106 | 0.0 | 3.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Other | | 0.0718 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 78357 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78357 -198.17151 -198.17151 1.539286e-05 -0.00021727257 6.3009777e-06 0.00025715017 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78357 -198.17151 -198.17151 1.539286e-05 -0.00021727257 6.3009777e-06 0.00025715017 -198.17151 0 78400 -198.17151 -198.17151 -1.1815273e-06 -1.0446414e-05 1.4465849e-05 -7.564016e-06 -198.17151 0 78500 -198.17151 -198.17151 -8.436088e-07 -3.9110019e-07 -7.3487108e-07 -1.4048551e-06 -198.17151 0 78600 -198.17151 -198.17151 5.0588631e-08 -1.5561509e-06 7.4513228e-07 9.6278449e-07 -198.17151 0 78700 -198.17151 -198.17151 2.3464312e-08 2.8282719e-08 1.3266244e-08 2.8843973e-08 -198.17151 0 78800 -198.17151 -198.17151 8.4216909e-10 -1.3597798e-09 1.9306325e-09 1.9556546e-09 -198.17151 0 78900 -198.17151 -198.17151 1.2126523e-09 2.7150347e-09 7.526704e-10 1.7025192e-10 -198.17151 0 78911 -198.17151 -198.17151 -6.6188791e-10 -1.1824169e-09 1.4860475e-10 -9.5185156e-10 -198.17151 0 Loop time of 9.05542 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512364 -198.171512364 -198.171512364 Force two-norm initial, final = 1.11488e-06 6.60971e-12 Force max component initial, final = 8.25197e-07 3.79438e-12 Final line search alpha, max atom move = 1 3.79438e-12 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3966 | 8.3966 | 8.3966 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19005 | 0.19005 | 0.19005 | 0.0 | 2.10 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.01 Other | | 0.4674 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 78911 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78911 -198.17151 -198.17151 1.5380447e-05 -0.00021716635 6.3160278e-06 0.00025699166 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78911 -198.17151 -198.17151 1.5380447e-05 -0.00021716635 6.3160278e-06 0.00025699166 -198.17151 0 78980 -198.17151 -198.17151 4.0415767e-09 -4.5900818e-08 6.2074655e-08 -4.0491076e-09 -198.17151 0 Loop time of 1.13158 on 1 procs for 69 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512332 -198.171512332 -198.171512332 Force two-norm initial, final = 1.11429e-06 4.18416e-09 Force max component initial, final = 8.24688e-07 1.25884e-09 Final line search alpha, max atom move = 0.5 6.29421e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044094 | 0.044094 | 0.044094 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Other | | 0.03097 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 78980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78980 -198.17151 -198.17151 1.5368966e-05 -0.00021707572 6.2942712e-06 0.00025688834 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78980 -198.17151 -198.17151 1.5368966e-05 -0.00021707572 6.2942712e-06 0.00025688834 -198.17151 0 79000 -198.17151 -198.17151 -2.4443567e-08 1.3670962e-06 -1.1393626e-08 -1.4290333e-06 -198.17151 0 79049 -198.17151 -198.17151 -4.0002374e-09 3.4043868e-09 -1.4433752e-08 -9.7134668e-10 -198.17151 0 Loop time of 1.15015 on 1 procs for 69 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512301 -198.171512301 -198.171512301 Force two-norm initial, final = 1.11393e-06 3.55492e-09 Force max component initial, final = 8.24357e-07 1.02399e-09 Final line search alpha, max atom move = 0.5 5.11995e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035069 | 0.0035069 | 0.0035069 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Other | | 0.1289 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79049 -198.17151 -198.17151 1.5344709e-05 -0.00021689111 6.1341065e-06 0.00025679113 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79049 -198.17151 -198.17151 1.5344709e-05 -0.00021689111 6.1341065e-06 0.00025679113 -198.17151 0 79100 -198.17151 -198.17151 1.1298305e-07 1.0324769e-07 2.7377945e-08 2.083235e-07 -198.17151 0 79124 -198.17151 -198.17151 -4.260202e-06 -5.4126649e-06 -4.7028671e-06 -2.6650741e-06 -198.17151 0 Loop time of 1.22327 on 1 procs for 75 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512269 -198.171512269 -198.171512269 Force two-norm initial, final = 1.11327e-06 2.49427e-08 Force max component initial, final = 8.24045e-07 1.73693e-08 Final line search alpha, max atom move = 1 1.73693e-08 Iterations, force evaluations = 75 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1144 | 1.1144 | 1.1144 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 1.63 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Other | | 0.08867 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79124 -198.17151 -198.17151 1.1072289e-05 -0.00022217188 1.3620045e-06 0.00025402675 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79124 -198.17151 -198.17151 1.1072289e-05 -0.00022217188 1.3620045e-06 0.00025402675 -198.17151 0 79195 -198.17151 -198.17151 -3.6612925e-09 -2.1859127e-07 1.1133693e-07 9.6270467e-08 -198.17151 0 Loop time of 1.17483 on 1 procs for 71 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 = -198.171512238 -198.171512238 -198.171512238 Force two-norm initial, final = 1.11714e-06 3.69137e-09 Force max component initial, final = 8.15174e-07 1.07602e-09 Final line search alpha, max atom move = 0.5 5.38011e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035646 | 0.0035646 | 0.0035646 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.05162 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79195 -198.17151 -198.17151 1.5312604e-05 -0.00021684254 6.0925203e-06 0.00025668783 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79195 -198.17151 -198.17151 1.5312604e-05 -0.00021684254 6.0925203e-06 0.00025668783 -198.17151 0 79200 -198.17151 -198.17151 9.1059433e-07 -1.7083119e-07 1.4083157e-06 1.4942985e-06 -198.17151 0 79230 -198.17151 -198.17151 1.9584742e-08 -7.3993729e-07 4.0475266e-07 3.9393886e-07 -198.17151 0 Loop time of 0.588411 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512206 -198.171512206 -198.171512206 Force two-norm initial, final = 1.11294e-06 1.42898e-08 Force max component initial, final = 8.23713e-07 5.64725e-09 Final line search alpha, max atom move = 0.5 2.82362e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56095 | 0.56095 | 0.56095 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 3.75 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Other | | 0.005314 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79230 -198.17151 -198.17151 1.5319654e-05 -0.00021722858 6.3023035e-06 0.00025688524 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79230 -198.17151 -198.17151 1.5319654e-05 -0.00021722858 6.3023035e-06 0.00025688524 -198.17151 0 79295 -198.17151 -198.17151 9.8966438e-08 2.7132983e-07 2.1496746e-07 -1.8939798e-07 -198.17151 0 Loop time of 1.07984 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512175 -198.171512175 -198.171512175 Force two-norm initial, final = 1.11424e-06 1.03378e-08 Force max component initial, final = 8.24347e-07 2.67245e-09 Final line search alpha, max atom move = 0.5 1.33622e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023588 | 0.023588 | 0.023588 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Other | | 0.04653 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79295 -198.17151 -198.17151 1.5382853e-05 -0.00021608199 6.0288782e-06 0.00025620167 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79295 -198.17151 -198.17151 1.5382853e-05 -0.00021608199 6.0288782e-06 0.00025620167 -198.17151 0 79300 -198.17151 -198.17151 -1.7092264e-07 -1.5324329e-06 7.6641594e-07 2.5324909e-07 -198.17151 0 79392 -198.17151 -198.17151 -2.2827435e-08 -3.1046087e-08 -1.0203293e-08 -2.7232926e-08 -198.17151 0 Loop time of 1.57974 on 1 procs for 97 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512144 -198.171512144 -198.171512144 Force two-norm initial, final = 1.11025e-06 1.38538e-10 Force max component initial, final = 8.22153e-07 9.96271e-11 Final line search alpha, max atom move = 1 9.96271e-11 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047603 | 0.0047603 | 0.0047603 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Other | | 0.06783 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79392 -198.17151 -198.17151 1.524484e-05 -0.00021624908 5.7200449e-06 0.00025626355 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79392 -198.17151 -198.17151 1.524484e-05 -0.00021624908 5.7200449e-06 0.00025626355 -198.17151 0 79400 -198.17151 -198.17151 -1.6098579e-06 2.5810767e-06 -3.2674642e-05 2.5263992e-05 -198.17151 0 79500 -198.17151 -198.17151 1.5131115e-09 2.6214846e-09 1.2453437e-09 6.7250611e-10 -198.17151 0 79555 -198.17151 -198.17151 -2.9963664e-10 -9.5065863e-10 5.6887879e-11 -5.1391537e-12 -198.17151 0 Loop time of 2.67853 on 1 procs for 163 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512113 -198.171512113 -198.171512113 Force two-norm initial, final = 1.11067e-06 6.12057e-12 Force max component initial, final = 8.22352e-07 3.05067e-12 Final line search alpha, max atom move = 1 3.05067e-12 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4453 | 2.4453 | 2.4453 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080414 | 0.0080414 | 0.0080414 | 0.0 | 0.30 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Other | | 0.2248 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 79555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79555 -198.17151 -198.17151 1.5251149e-05 -0.00021608364 5.646607e-06 0.00025619049 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79555 -198.17151 -198.17151 1.5251149e-05 -0.00021608364 5.646607e-06 0.00025619049 -198.17151 0 79600 -198.17151 -198.17151 -1.504672e-06 -1.7147791e-05 2.5786933e-05 -1.3153158e-05 -198.17151 0 79700 -198.17151 -198.17151 -7.8458038e-07 -5.463937e-07 -8.6118549e-07 -9.4616196e-07 -198.17151 0 79800 -198.17151 -198.17151 -8.3939398e-07 -2.4474098e-07 -1.439588e-06 -8.3385295e-07 -198.17151 0 79900 -198.17151 -198.17151 -4.3116123e-08 -4.7548841e-08 -4.2055792e-08 -3.9743736e-08 -198.17151 0 80000 -198.17151 -198.17151 -7.4291164e-10 -1.2933429e-09 2.761961e-10 -1.2115881e-09 -198.17151 0 80081 -198.17151 -198.17151 -1.0109231e-09 -1.7807853e-09 -2.5702823e-10 -9.9495581e-10 -198.17151 0 Loop time of 8.56254 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512081 -198.171512081 -198.171512081 Force two-norm initial, final = 1.11015e-06 7.58054e-12 Force max component initial, final = 8.22117e-07 5.71455e-12 Final line search alpha, max atom move = 1 5.71455e-12 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8968 | 7.8968 | 7.8968 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22144 | 0.22144 | 0.22144 | 0.0 | 2.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.01 Other | | 0.443 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80081 -198.17151 -198.17151 1.5234248e-05 -0.00021594919 5.5626842e-06 0.00025608925 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80081 -198.17151 -198.17151 1.5234248e-05 -0.00021594919 5.5626842e-06 0.00025608925 -198.17151 0 80100 -198.17151 -198.17151 -8.7235951e-09 -1.7657651e-06 -1.4649508e-06 3.2045452e-06 -198.17151 0 80151 -198.17151 -198.17151 -2.3058254e-08 2.6341451e-07 -1.2268586e-07 -2.0990342e-07 -198.17151 0 Loop time of 1.15134 on 1 procs for 70 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151205 -198.17151205 -198.17151205 Force two-norm initial, final = 1.10964e-06 4.3488e-09 Force max component initial, final = 8.21792e-07 1.20953e-09 Final line search alpha, max atom move = 0.5 6.04763e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023884 | 0.023884 | 0.023884 | 0.0 | 2.07 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Other | | 0.05148 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80151 -198.17151 -198.17151 1.5195998e-05 -0.00021554863 5.3565658e-06 0.00025578005 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80151 -198.17151 -198.17151 1.5195998e-05 -0.00021554863 5.3565658e-06 0.00025578005 -198.17151 0 80180 -198.17151 -198.17151 -1.2965653e-07 1.3569036e-06 -1.558121e-06 -1.8775219e-07 -198.17151 0 Loop time of 0.489473 on 1 procs for 29 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512019 -198.171512019 -198.171512019 Force two-norm initial, final = 1.10816e-06 1.94498e-08 Force max component initial, final = 8.208e-07 7.15561e-09 Final line search alpha, max atom move = 1 7.15561e-09 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48347 | 0.48347 | 0.48347 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Other | | 0.004481 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80180 -198.17151 -198.17151 1.5073157e-05 -0.0002143199 3.8374431e-06 0.00025570193 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80180 -198.17151 -198.17151 1.5073157e-05 -0.0002143199 3.8374431e-06 0.00025570193 -198.17151 0 80200 -198.17151 -198.17151 8.9799831e-07 6.1914605e-06 -5.1482095e-06 1.650744e-06 -198.17151 0 80294 -198.17151 -198.17151 -3.0188597e-09 -7.5846444e-09 -2.4673771e-09 9.9544253e-10 -198.17151 0 Loop time of 1.87544 on 1 procs for 114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511988 -198.171511988 -198.171511988 Force two-norm initial, final = 1.10551e-06 3.43675e-11 Force max component initial, final = 8.20549e-07 2.43392e-11 Final line search alpha, max atom move = 1 2.43392e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7335 | 1.7335 | 1.7335 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042325 | 0.042325 | 0.042325 | 0.0 | 2.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Other | | 0.09933 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80294 -198.17151 -198.17151 1.5183613e-05 -0.00021554905 5.3094719e-06 0.00025579041 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80294 -198.17151 -198.17151 1.5183613e-05 -0.00021554905 5.3094719e-06 0.00025579041 -198.17151 0 80300 -198.17151 -198.17151 -8.933895e-05 -5.3764306e-05 -0.00010379938 -0.00011045316 -198.17151 0 80398 -198.17151 -198.17151 -3.7528585e-09 -7.830535e-09 -5.5134239e-10 -2.876698e-09 -198.17151 0 Loop time of 1.69182 on 1 procs for 104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511957 -198.171511957 -198.171511957 Force two-norm initial, final = 1.1081e-06 4.08917e-11 Force max component initial, final = 8.20833e-07 2.51282e-11 Final line search alpha, max atom move = 1 2.51282e-11 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 1.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Other | | 0.1137 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80398 -198.17151 -198.17151 1.5166675e-05 -0.00021541397 5.227689e-06 0.0002556863 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80398 -198.17151 -198.17151 1.5166675e-05 -0.00021541397 5.227689e-06 0.0002556863 -198.17151 0 80400 -198.17151 -198.17151 9.4168432e-05 0.00016213418 1.1749517e-05 0.0001086216 -198.17151 0 80498 -198.17151 -198.17151 -1.4123893e-09 -1.1999587e-09 -2.6044388e-09 -4.3277034e-10 -198.17151 0 Loop time of 1.64497 on 1 procs for 100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511926 -198.171511926 -198.171511926 Force two-norm initial, final = 1.10757e-06 3.15066e-11 Force max component initial, final = 8.20499e-07 9.01705e-12 Final line search alpha, max atom move = 1 9.01705e-12 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066122 | 0.066122 | 0.066122 | 0.0 | 4.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Other | | 0.1132 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80498 -198.17151 -198.17151 1.5152806e-05 -0.00021527206 5.1419873e-06 0.00025558849 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80498 -198.17151 -198.17151 1.5152806e-05 -0.00021527206 5.1419873e-06 0.00025558849 -198.17151 0 80500 -198.17151 -198.17151 9.4246401e-05 0.00016228582 1.1745768e-05 0.00010870762 -198.17151 0 80578 -198.17151 -198.17151 1.264277e-07 8.1637071e-08 1.0692566e-08 2.8695348e-07 -198.17151 0 Loop time of 1.30863 on 1 procs for 80 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511895 -198.171511895 -198.171511895 Force two-norm initial, final = 1.10705e-06 1.33167e-09 Force max component initial, final = 8.20185e-07 9.20836e-10 Final line search alpha, max atom move = 1 9.20836e-10 Iterations, force evaluations = 80 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 1.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Other | | 0.05292 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80578 -198.17151 -198.17151 1.5264432e-05 -0.00021505394 5.0716316e-06 0.00025577561 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80578 -198.17151 -198.17151 1.5264432e-05 -0.00021505394 5.0716316e-06 0.00025577561 -198.17151 0 80600 -198.17151 -198.17151 6.2569233e-08 1.7446765e-07 -2.0898066e-08 3.4138117e-08 -198.17151 0 80646 -198.17151 -198.17151 -3.5065662e-09 -2.0394868e-08 -4.1176888e-09 1.3992858e-08 -198.17151 0 Loop time of 1.12081 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511864 -198.171511864 -198.171511864 Force two-norm initial, final = 1.10701e-06 7.59628e-09 Force max component initial, final = 8.20786e-07 1.9962e-09 Final line search alpha, max atom move = 0.5 9.98098e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033824 | 0.0033824 | 0.0033824 | 0.0 | 0.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Other | | 0.112 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80646 -198.17151 -198.17151 1.5118295e-05 -0.00021502062 4.9731582e-06 0.00025540235 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80646 -198.17151 -198.17151 1.5118295e-05 -0.00021502062 4.9731582e-06 0.00025540235 -198.17151 0 80700 -198.17151 -198.17151 1.940718e-06 -4.8553473e-06 1.3365075e-05 -2.6875738e-06 -198.17151 0 80800 -198.17151 -198.17151 6.6678949e-10 -8.0563444e-10 2.4179595e-09 3.8804347e-10 -198.17151 0 80831 -198.17151 -198.17151 -8.7694869e-10 -6.5959836e-10 -9.4217755e-10 -1.0290702e-09 -198.17151 0 Loop time of 3.02214 on 1 procs for 185 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511833 -198.171511833 -198.171511833 Force two-norm initial, final = 1.10606e-06 6.98251e-12 Force max component initial, final = 8.19588e-07 3.30229e-12 Final line search alpha, max atom move = 1 3.30229e-12 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7278 | 2.7278 | 2.7278 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070131 | 0.070131 | 0.070131 | 0.0 | 2.32 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.69 Other | | 0.2034 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 80831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80831 -198.17151 -198.17151 1.5104707e-05 -0.00021486561 4.8926803e-06 0.00025528705 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80831 -198.17151 -198.17151 1.5104707e-05 -0.00021486561 4.8926803e-06 0.00025528705 -198.17151 0 80900 -198.17151 -198.17151 1.2915227e-06 2.6633945e-06 4.0355841e-06 -2.8244104e-06 -198.17151 0 81000 -198.17151 -198.17151 -2.0081463e-06 -3.2095602e-06 -5.9443005e-07 -2.2204487e-06 -198.17151 0 81029 -198.17151 -198.17151 9.8520767e-08 -9.4777514e-07 1.1508158e-06 9.2521645e-08 -198.17151 0 Loop time of 3.24871 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511802 -198.171511802 -198.171511802 Force two-norm initial, final = 1.1055e-06 4.84404e-09 Force max component initial, final = 8.19218e-07 3.69298e-09 Final line search alpha, max atom move = 1 3.69298e-09 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0087 | 3.0087 | 3.0087 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066756 | 0.066756 | 0.066756 | 0.0 | 2.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.01 Other | | 0.1728 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81029 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81029 -198.17151 -198.17151 1.5187904e-05 -0.0002156774 5.9607566e-06 0.00025528035 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81029 -198.17151 -198.17151 1.5187904e-05 -0.0002156774 5.9607566e-06 0.00025528035 -198.17151 0 81100 -198.17151 -198.17151 4.2317769e-07 7.3752363e-06 5.9332026e-06 -1.2038906e-05 -198.17151 0 81129 -198.17151 -198.17151 -3.7595767e-10 -1.5474342e-09 -1.0065676e-09 1.4261288e-09 -198.17151 0 Loop time of 1.63875 on 1 procs for 100 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 = -198.171511772 -198.171511772 -198.171511772 Force two-norm initial, final = 1.10711e-06 3.04427e-11 Force max component initial, final = 8.19197e-07 8.3604e-12 Final line search alpha, max atom move = 1 8.3604e-12 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5569 | 1.5569 | 1.5569 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050189 | 0.0050189 | 0.0050189 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Other | | 0.07651 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81129 -198.17151 -198.17151 1.5072799e-05 -0.00021459588 4.7253059e-06 0.00025508897 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81129 -198.17151 -198.17151 1.5072799e-05 -0.00021459588 4.7253059e-06 0.00025508897 -198.17151 0 81200 -198.17151 -198.17151 4.4768663e-08 1.5706772e-06 -1.6602756e-06 2.2390444e-07 -198.17151 0 81300 -198.17151 -198.17151 -4.203466e-09 -3.2633713e-09 -6.6747572e-09 -2.6722696e-09 -198.17151 0 81400 -198.17151 -198.17151 1.8320066e-09 1.3737286e-09 1.8296717e-09 2.2926196e-09 -198.17151 0 81408 -198.17151 -198.17151 -1.1602317e-09 -2.1248497e-09 -1.5774476e-09 2.2160217e-10 -198.17151 0 Loop time of 4.59739 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511741 -198.171511741 -198.171511741 Force two-norm initial, final = 1.10447e-06 1.06359e-11 Force max component initial, final = 8.18582e-07 6.81866e-12 Final line search alpha, max atom move = 1 6.81866e-12 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2251 | 4.2251 | 4.2251 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05069 | 0.05069 | 0.05069 | 0.0 | 1.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.01 Other | | 0.3208 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81408 -198.17151 -198.17151 1.5055813e-05 -0.00021446114 4.6410611e-06 0.00025498752 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81408 -198.17151 -198.17151 1.5055813e-05 -0.00021446114 4.6410611e-06 0.00025498752 -198.17151 0 81479 -198.17151 -198.17151 1.8203296e-07 2.1483377e-07 1.558123e-07 1.7545281e-07 -198.17151 0 Loop time of 1.17371 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151171 -198.17151171 -198.17151171 Force two-norm initial, final = 1.10395e-06 4.29849e-09 Force max component initial, final = 8.18257e-07 1.23321e-09 Final line search alpha, max atom move = 0.5 6.16607e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00368 | 0.00368 | 0.00368 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Other | | 0.0518 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81479 -198.17151 -198.17151 1.5222779e-05 -0.0002141089 4.7147673e-06 0.00025506247 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81479 -198.17151 -198.17151 1.5222779e-05 -0.0002141089 4.7147673e-06 0.00025506247 -198.17151 0 81500 -198.17151 -198.17151 -1.5986258e-05 1.2093207e-05 -4.6113287e-05 -1.3938693e-05 -198.17151 0 81600 -198.17151 -198.17151 6.1480464e-07 3.484783e-07 -4.8241815e-08 1.5441774e-06 -198.17151 0 81700 -198.17151 -198.17151 2.1052931e-07 4.7521161e-07 -3.5800825e-07 5.1438456e-07 -198.17151 0 81722 -198.17151 -198.17151 2.4467544e-08 5.9528973e-08 -5.0359117e-08 6.4232777e-08 -198.17151 0 Loop time of 4.00445 on 1 procs for 243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151168 -198.17151168 -198.17151168 Force two-norm initial, final = 1.10335e-06 4.05351e-10 Force max component initial, final = 8.18497e-07 2.06123e-10 Final line search alpha, max atom move = 1 2.06123e-10 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7834 | 3.7834 | 3.7834 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069031 | 0.069031 | 0.069031 | 0.0 | 1.72 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.01 Other | | 0.1513 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81722 -198.17151 -198.17151 1.504904e-05 -0.00021412886 4.4249487e-06 0.00025485104 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81722 -198.17151 -198.17151 1.504904e-05 -0.00021412886 4.4249487e-06 0.00025485104 -198.17151 0 81778 -198.17151 -198.17151 7.0381605e-07 1.8798394e-06 1.6673598e-06 -1.4357511e-06 -198.17151 0 Loop time of 0.918652 on 1 procs for 56 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511649 -198.171511649 -198.171511649 Force two-norm initial, final = 1.10293e-06 1.41737e-08 Force max component initial, final = 8.17819e-07 6.03242e-09 Final line search alpha, max atom move = 1 6.03242e-09 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87034 | 0.87034 | 0.87034 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Other | | 0.02905 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81778 -198.17151 -198.17151 1.5712162e-05 -0.00021217327 6.0590093e-06 0.00025325074 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81778 -198.17151 -198.17151 1.5712162e-05 -0.00021217327 6.0590093e-06 0.00025325074 -198.17151 0 81800 -198.17151 -198.17151 4.9178658e-06 4.9101956e-06 4.921516e-06 4.9218856e-06 -198.17151 0 81865 -198.17151 -198.17151 -1.6040859e-08 -1.0580324e-08 -8.9594211e-09 -2.8582832e-08 -198.17151 0 Loop time of 1.45393 on 1 procs for 87 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511618 -198.171511618 -198.171511618 Force two-norm initial, final = 1.09534e-06 1.05289e-10 Force max component initial, final = 8.12684e-07 9.17225e-11 Final line search alpha, max atom move = 1 9.17225e-11 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044854 | 0.0044854 | 0.0044854 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Other | | 0.1071 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 81865 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81865 -198.17151 -198.17151 1.4976079e-05 -0.00021392838 4.2989857e-06 0.00025455763 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81865 -198.17151 -198.17151 1.4976079e-05 -0.00021392838 4.2989857e-06 0.00025455763 -198.17151 0 81900 -198.17151 -198.17151 1.2197182e-05 1.7299692e-05 6.0999652e-06 1.319189e-05 -198.17151 0 82000 -198.17151 -198.17151 -4.2608489e-07 -5.4340743e-07 -5.2444996e-07 -2.1039729e-07 -198.17151 0 82100 -198.17151 -198.17151 1.2364254e-07 1.3775524e-07 9.5910076e-08 1.372623e-07 -198.17151 0 82200 -198.17151 -198.17151 2.0306179e-07 1.9107902e-07 7.4489977e-07 -3.2679342e-07 -198.17151 0 82300 -198.17151 -198.17151 -2.8749849e-09 1.017992e-08 1.9122501e-08 -3.7927376e-08 -198.17151 0 82385 -198.17151 -198.17151 1.6155253e-09 2.0704747e-09 2.679448e-09 9.6653038e-11 -198.17151 0 Loop time of 8.53549 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511588 -198.171511588 -198.171511588 Force two-norm initial, final = 1.10184e-06 1.13192e-11 Force max component initial, final = 8.16877e-07 8.59837e-12 Final line search alpha, max atom move = 1 8.59837e-12 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8417 | 7.8417 | 7.8417 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28648 | 0.28648 | 0.28648 | 0.0 | 3.36 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.4059 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 82385 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82385 -198.17151 -198.17151 1.4977554e-05 -0.00021378044 4.2270196e-06 0.00025448609 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82385 -198.17151 -198.17151 1.4977554e-05 -0.00021378044 4.2270196e-06 0.00025448609 -198.17151 0 82400 -198.17151 -198.17151 1.8931913e-08 1.3456164e-06 -8.3870319e-07 -4.501175e-07 -198.17151 0 82500 -198.17151 -198.17151 -1.4577898e-08 2.2236279e-08 -4.1206744e-09 -6.1849298e-08 -198.17151 0 82600 -198.17151 -198.17151 2.0659059e-09 -2.1602106e-10 -4.6598976e-09 1.1073636e-08 -198.17151 0 82673 -198.17151 -198.17151 -2.3173721e-09 -1.8762696e-09 -2.4758128e-09 -2.6000339e-09 -198.17151 0 Loop time of 4.75241 on 1 procs for 288 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 = -198.171511557 -198.171511557 -198.171511557 Force two-norm initial, final = 1.10137e-06 2.10891e-11 Force max component initial, final = 8.16648e-07 8.34353e-12 Final line search alpha, max atom move = 1 8.34353e-12 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4558 | 4.4558 | 4.4558 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1042 | 0.1042 | 0.1042 | 0.0 | 2.19 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.01 Other | | 0.1916 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 82673 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82673 -198.17151 -198.17151 1.4957404e-05 -0.00021364907 4.1381678e-06 0.00025438312 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82673 -198.17151 -198.17151 1.4957404e-05 -0.00021364907 4.1381678e-06 0.00025438312 -198.17151 0 82700 -198.17151 -198.17151 2.1247918e-08 -7.7641925e-07 8.7603203e-07 -3.5869028e-08 -198.17151 0 82800 -198.17151 -198.17151 2.2774359e-08 8.4996911e-08 8.0761134e-08 -9.7434969e-08 -198.17151 0 82865 -198.17151 -198.17151 -1.1276401e-07 -2.5389665e-07 -2.1724897e-07 1.3285357e-07 -198.17151 0 Loop time of 3.15198 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511527 -198.171511527 -198.171511527 Force two-norm initial, final = 1.10085e-06 1.17855e-09 Force max component initial, final = 8.16317e-07 8.14756e-10 Final line search alpha, max atom move = 1 8.14756e-10 Iterations, force evaluations = 192 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9578 | 2.9578 | 2.9578 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029932 | 0.029932 | 0.029932 | 0.0 | 0.95 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.01 Other | | 0.1638 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 82865 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82865 -198.17151 -198.17151 1.4830753e-05 -0.00021376577 3.8397454e-06 0.00025441828 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82865 -198.17151 -198.17151 1.4830753e-05 -0.00021376577 3.8397454e-06 0.00025441828 -198.17151 0 82900 -198.17151 -198.17151 -2.5008989e-06 -1.0386794e-05 -1.2047721e-05 1.4931818e-05 -198.17151 0 82931 -198.17151 -198.17151 -1.3397362e-07 -1.4444363e-07 -1.0814908e-07 -1.4932814e-07 -198.17151 0 Loop time of 1.08651 on 1 procs for 66 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511497 -198.171511497 -198.171511497 Force two-norm initial, final = 1.10115e-06 7.59558e-09 Force max component initial, final = 8.1643e-07 1.99751e-09 Final line search alpha, max atom move = 0.5 9.98753e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033202 | 0.0033202 | 0.0033202 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Other | | 0.07121 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 82931 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82931 -198.17151 -198.17151 1.4793324e-05 -0.00021352099 3.8651637e-06 0.0002540358 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82931 -198.17151 -198.17151 1.4793324e-05 -0.00021352099 3.8651637e-06 0.0002540358 -198.17151 0 82952 -198.17151 -198.17151 -1.6653599e-07 -3.8037859e-06 3.3786765e-06 -7.4498582e-08 -198.17151 0 Loop time of 0.35336 on 1 procs for 21 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511466 -198.171511466 -198.171511466 Force two-norm initial, final = 1.09976e-06 2.79963e-08 Force max component initial, final = 8.15203e-07 1.22064e-08 Final line search alpha, max atom move = 1 1.22064e-08 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3327 | 0.3327 | 0.3327 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.01 Other | | 0.003292 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 82952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82952 -198.17151 -198.17151 1.4744571e-05 -0.00021704503 7.2683254e-06 0.00025401042 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82952 -198.17151 -198.17151 1.4744571e-05 -0.00021704503 7.2683254e-06 0.00025401042 -198.17151 0 83000 -198.17151 -198.17151 6.5477389e-05 5.9808216e-05 1.4805958e-05 0.00012181799 -198.17151 0 83100 -198.17151 -198.17151 3.7597506e-08 -3.7658696e-08 3.2241116e-08 1.182101e-07 -198.17151 0 83200 -198.17151 -198.17151 4.7479415e-08 -6.7556478e-08 9.0553238e-08 1.1944148e-07 -198.17151 0 83300 -198.17151 -198.17151 1.1229166e-09 1.4319683e-09 2.108288e-09 -1.715066e-10 -198.17151 0 83346 -198.17151 -198.17151 1.6954148e-10 2.3462256e-10 4.0829966e-12 2.6991889e-10 -198.17151 0 Loop time of 6.49148 on 1 procs for 394 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511436 -198.171511436 -198.171511436 Force two-norm initial, final = 1.10717e-06 1.45445e-12 Force max component initial, final = 8.15121e-07 8.66172e-13 Final line search alpha, max atom move = 1 8.66172e-13 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0152 | 6.0152 | 6.0152 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 2.06 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.01 Other | | 0.3415 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83346 -198.17151 -198.17151 1.4895083e-05 -0.00021310568 3.8060298e-06 0.0002539849 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83346 -198.17151 -198.17151 1.4895083e-05 -0.00021310568 3.8060298e-06 0.0002539849 -198.17151 0 83400 -198.17151 -198.17151 5.3138189e-08 -2.0817904e-07 -1.5551441e-07 5.2310802e-07 -198.17151 0 83494 -198.17151 -198.17151 9.0770517e-09 1.1179676e-08 9.0714135e-09 6.980066e-09 -198.17151 0 Loop time of 2.44861 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511406 -198.171511406 -198.171511406 Force two-norm initial, final = 1.09879e-06 8.19123e-11 Force max component initial, final = 8.15039e-07 3.58757e-11 Final line search alpha, max atom move = 1 3.58757e-11 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2552 | 2.2552 | 2.2552 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068411 | 0.068411 | 0.068411 | 0.0 | 2.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Other | | 0.1246 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83494 -198.17151 -198.17151 1.4887767e-05 -0.00021295944 3.7313925e-06 0.00025389134 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83494 -198.17151 -198.17151 1.4887767e-05 -0.00021295944 3.7313925e-06 0.00025389134 -198.17151 0 83500 -198.17151 -198.17151 -0.00010200833 -2.3500251e-05 -0.00014091685 -0.00014160787 -198.17151 0 83561 -198.17151 -198.17151 5.830634e-09 2.3612107e-07 -2.1621096e-07 -2.418207e-09 -198.17151 0 Loop time of 1.10635 on 1 procs for 67 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511375 -198.171511375 -198.171511375 Force two-norm initial, final = 1.09827e-06 7.62294e-09 Force max component initial, final = 8.14739e-07 1.97826e-09 Final line search alpha, max atom move = 0.5 9.89132e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 2.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Other | | 0.05114 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83561 -198.17151 -198.17151 1.4868316e-05 -0.00021259922 3.4224707e-06 0.0002537817 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83561 -198.17151 -198.17151 1.4868316e-05 -0.00021259922 3.4224707e-06 0.0002537817 -198.17151 0 83600 -198.17151 -198.17151 1.297822e-06 1.3940054e-06 1.366012e-06 1.1334487e-06 -198.17151 0 83700 -198.17151 -198.17151 2.1365789e-07 5.8203152e-07 8.8215721e-08 -2.9273557e-08 -198.17151 0 83800 -198.17151 -198.17151 -1.7601145e-08 1.5581707e-07 -9.881082e-09 -1.9873942e-07 -198.17151 0 83813 -198.17151 -198.17151 -2.2854265e-07 -3.0141303e-07 7.2172807e-08 -4.5638773e-07 -198.17151 0 Loop time of 4.13608 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511345 -198.171511345 -198.171511345 Force two-norm initial, final = 1.09729e-06 1.77177e-09 Force max component initial, final = 8.14387e-07 1.46455e-09 Final line search alpha, max atom move = 1 1.46455e-09 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8275 | 3.8275 | 3.8275 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08995 | 0.08995 | 0.08995 | 0.0 | 2.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.218 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83813 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83813 -198.17151 -198.17151 1.4617748e-05 -0.0002130014 3.6272028e-06 0.00025322744 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83813 -198.17151 -198.17151 1.4617748e-05 -0.0002130014 3.6272028e-06 0.00025322744 -198.17151 0 83883 -198.17151 -198.17151 8.9726089e-09 2.2663946e-08 -2.7657999e-08 3.191188e-08 -198.17151 0 Loop time of 1.14921 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511315 -198.171511315 -198.171511315 Force two-norm initial, final = 1.09677e-06 4.16969e-09 Force max component initial, final = 8.12609e-07 1.2779e-09 Final line search alpha, max atom move = 0.5 6.38948e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Other | | 0.09207 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83883 -198.17151 -198.17151 1.4839046e-05 -0.00021254203 3.4436794e-06 0.00025361548 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83883 -198.17151 -198.17151 1.4839046e-05 -0.00021254203 3.4436794e-06 0.00025361548 -198.17151 0 83900 -198.17151 -198.17151 2.8600387e-06 5.3811464e-07 1.2702721e-06 6.7717293e-06 -198.17151 0 83950 -198.17151 -198.17151 -2.8126727e-07 -4.4386358e-07 -4.0055196e-07 6.137433e-10 -198.17151 0 Loop time of 1.12712 on 1 procs for 67 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511285 -198.171511285 -198.171511285 Force two-norm initial, final = 1.09683e-06 7.01945e-09 Force max component initial, final = 8.13854e-07 1.65886e-09 Final line search alpha, max atom move = 0.5 8.29431e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.056 | 1.056 | 1.056 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 2.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Other | | 0.04714 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 83950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83950 -198.17151 -198.17151 1.4532611e-05 -0.00021287325 2.9871866e-06 0.00025348389 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83950 -198.17151 -198.17151 1.4532611e-05 -0.00021287325 2.9871866e-06 0.00025348389 -198.17151 0 84000 -198.17151 -198.17151 9.8071867e-06 1.0256092e-05 9.4746277e-06 9.6908402e-06 -198.17151 0 84100 -198.17151 -198.17151 1.5927184e-10 -2.5519303e-11 2.105784e-10 2.9275641e-10 -198.17151 0 84183 -198.17151 -198.17151 -1.6159008e-10 -3.4409916e-10 7.1891175e-10 -8.5958282e-10 -198.17151 0 Loop time of 3.83101 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511255 -198.171511255 -198.171511255 Force two-norm initial, final = 1.09711e-06 4.54033e-12 Force max component initial, final = 8.13432e-07 2.75841e-12 Final line search alpha, max atom move = 1 2.75841e-12 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6033 | 3.6033 | 3.6033 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07271 | 0.07271 | 0.07271 | 0.0 | 1.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.01 Other | | 0.1543 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 84183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84183 -198.17151 -198.17151 1.4797488e-05 -0.00021229443 3.3047532e-06 0.00025338214 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84183 -198.17151 -198.17151 1.4797488e-05 -0.00021229443 3.3047532e-06 0.00025338214 -198.17151 0 84200 -198.17151 -198.17151 7.2762371e-08 2.4839861e-07 1.9834884e-07 -2.2846033e-07 -198.17151 0 84218 -198.17151 -198.17151 -5.3825307e-07 -5.0237447e-07 -5.8026224e-07 -5.321225e-07 -198.17151 0 Loop time of 0.567377 on 1 procs for 35 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 = -198.171511225 -198.171511225 -198.171511225 Force two-norm initial, final = 1.0957e-06 1.42992e-08 Force max component initial, final = 8.13105e-07 5.80739e-09 Final line search alpha, max atom move = 0.5 2.9037e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51927 | 0.51927 | 0.51927 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Other | | 0.04623 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 84218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84218 -198.17151 -198.17151 1.4243172e-05 -0.00021266116 2.6400746e-06 0.0002527506 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84218 -198.17151 -198.17151 1.4243172e-05 -0.00021266116 2.6400746e-06 0.0002527506 -198.17151 0 84300 -198.17151 -198.17151 1.3894565e-08 4.2037595e-08 -6.7750363e-08 6.7396464e-08 -198.17151 0 84400 -198.17151 -198.17151 1.9858647e-10 3.6562958e-09 -9.4446582e-10 -2.1160706e-09 -198.17151 0 84460 -198.17151 -198.17151 -9.541939e-10 -1.0199499e-09 -1.755029e-10 -1.6671288e-09 -198.17151 0 Loop time of 3.97927 on 1 procs for 242 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511195 -198.171511195 -198.171511195 Force two-norm initial, final = 1.095e-06 7.73612e-12 Force max component initial, final = 8.11079e-07 5.34983e-12 Final line search alpha, max atom move = 1 5.34983e-12 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7537 | 3.7537 | 3.7537 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093586 | 0.093586 | 0.093586 | 0.0 | 2.35 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.01 Other | | 0.1313 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 84460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84460 -198.17151 -198.17151 1.476428e-05 -0.0002120245 3.1365609e-06 0.00025318078 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84460 -198.17151 -198.17151 1.476428e-05 -0.0002120245 3.1365609e-06 0.00025318078 -198.17151 0 84500 -198.17151 -198.17151 1.4883441e-07 1.0452401e-06 -6.9892452e-07 1.0018763e-07 -198.17151 0 84600 -198.17151 -198.17151 -2.2172022e-08 -1.2228964e-08 -2.8163696e-08 -2.6123405e-08 -198.17151 0 84700 -198.17151 -198.17151 -5.5148176e-10 -7.0104029e-10 -1.2785488e-09 3.2514381e-10 -198.17151 0 84708 -198.17151 -198.17151 -1.4534206e-09 -6.8165552e-10 -4.1242769e-09 4.4567052e-10 -198.17151 0 Loop time of 4.06326 on 1 procs for 248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511165 -198.171511165 -198.171511165 Force two-norm initial, final = 1.09467e-06 1.39048e-11 Force max component initial, final = 8.12459e-07 1.32348e-11 Final line search alpha, max atom move = 1 1.32348e-11 Iterations, force evaluations = 248 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7393 | 3.7393 | 3.7393 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 1.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.01 Other | | 0.2702 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 84708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84708 -198.17151 -198.17151 1.4747573e-05 -0.00021188887 3.0489406e-06 0.00025308264 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84708 -198.17151 -198.17151 1.4747573e-05 -0.00021188887 3.0489406e-06 0.00025308264 -198.17151 0 84800 -198.17151 -198.17151 -5.3340099e-07 1.0372585e-06 -6.9094968e-07 -1.9465118e-06 -198.17151 0 84900 -198.17151 -198.17151 -2.5780792e-08 3.4456833e-09 -3.7982804e-08 -4.2805254e-08 -198.17151 0 85000 -198.17151 -198.17151 -7.0055567e-09 -7.5310117e-10 -8.0369747e-09 -1.2226594e-08 -198.17151 0 85058 -198.17151 -198.17151 -2.0901258e-09 -3.5054876e-09 -2.7020858e-09 -6.280398e-11 -198.17151 0 Loop time of 5.75982 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511135 -198.171511135 -198.171511135 Force two-norm initial, final = 1.09416e-06 1.56151e-11 Force max component initial, final = 8.12144e-07 1.12491e-11 Final line search alpha, max atom move = 1 1.12491e-11 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4108 | 5.4108 | 5.4108 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074312 | 0.074312 | 0.074312 | 0.0 | 1.29 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.01 Other | | 0.2739 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 85058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85058 -198.17151 -198.17151 1.4730745e-05 -0.00021175636 2.9667112e-06 0.00025298188 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85058 -198.17151 -198.17151 1.4730745e-05 -0.00021175636 2.9667112e-06 0.00025298188 -198.17151 0 85100 -198.17151 -198.17151 6.2160142e-08 1.3770214e-06 3.9369177e-06 -5.1274586e-06 -198.17151 0 85200 -198.17151 -198.17151 1.0057328e-09 1.8786322e-09 7.2562088e-10 4.129454e-10 -198.17151 0 85210 -198.17151 -198.17151 -2.1705608e-09 -1.4312423e-08 7.5674517e-09 2.3328895e-10 -198.17151 0 Loop time of 2.48685 on 1 procs for 152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511105 -198.171511105 -198.171511105 Force two-norm initial, final = 1.09365e-06 5.23341e-11 Force max component initial, final = 8.11821e-07 4.59287e-11 Final line search alpha, max atom move = 1 4.59287e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3541 | 2.3541 | 2.3541 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 1.94 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.83 Other | | 0.06389 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 85210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85210 -198.17151 -198.17151 1.4714467e-05 -0.00021163186 2.8933383e-06 0.00025288192 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85210 -198.17151 -198.17151 1.4714467e-05 -0.00021163186 2.8933383e-06 0.00025288192 -198.17151 0 85300 -198.17151 -198.17151 -1.9541875e-10 -6.0391226e-09 9.2563544e-09 -3.803488e-09 -198.17151 0 85400 -198.17151 -198.17151 7.2252364e-09 6.7115984e-09 8.2619244e-10 1.4137918e-08 -198.17151 0 85465 -198.17151 -198.17151 8.9689969e-11 1.0947422e-09 1.4692517e-10 -9.7259744e-10 -198.17151 0 Loop time of 4.21159 on 1 procs for 255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511075 -198.171511075 -198.171511075 Force two-norm initial, final = 1.09316e-06 5.81652e-12 Force max component initial, final = 8.115e-07 3.51304e-12 Final line search alpha, max atom move = 1 3.51304e-12 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8613 | 3.8613 | 3.8613 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090151 | 0.090151 | 0.090151 | 0.0 | 2.14 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.01 Other | | 0.2595 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 85465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85465 -198.17151 -198.17151 1.4700499e-05 -0.00021148118 2.8022744e-06 0.0002527804 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85465 -198.17151 -198.17151 1.4700499e-05 -0.00021148118 2.8022744e-06 0.0002527804 -198.17151 0 85500 -198.17151 -198.17151 -1.5944667e-05 -3.3925112e-05 -6.4476005e-06 -7.4612894e-06 -198.17151 0 85600 -198.17151 -198.17151 -4.4564108e-08 8.7689468e-08 -2.1647338e-07 -4.908411e-09 -198.17151 0 85700 -198.17151 -198.17151 6.3076441e-08 1.5050589e-07 -3.5179655e-08 7.3903094e-08 -198.17151 0 85800 -198.17151 -198.17151 7.4130756e-08 1.6182556e-08 2.1536657e-07 -9.1568606e-09 -198.17151 0 85805 -198.17151 -198.17151 -2.5123912e-10 1.8704214e-08 -6.6875678e-09 -1.2770364e-08 -198.17151 0 Loop time of 5.63251 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511046 -198.171511046 -198.171511046 Force two-norm initial, final = 1.09261e-06 9.18638e-11 Force max component initial, final = 8.11174e-07 6.0022e-11 Final line search alpha, max atom move = 1 6.0022e-11 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3134 | 5.3134 | 5.3134 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 0.59 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.01 Other | | 0.285 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 85805 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85805 -198.17151 -198.17151 1.4683934e-05 -0.00021132821 2.7116819e-06 0.00025266833 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85805 -198.17151 -198.17151 1.4683934e-05 -0.00021132821 2.7116819e-06 0.00025266833 -198.17151 0 85844 -198.17151 -198.17151 2.6618377e-05 3.5146851e-05 1.7179742e-05 2.7528537e-05 -198.17151 0 Loop time of 0.657605 on 1 procs for 39 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511016 -198.171511016 -198.171511016 Force two-norm initial, final = 1.09204e-06 1.5403e-07 Force max component initial, final = 8.10815e-07 1.12787e-07 Final line search alpha, max atom move = 1 1.12787e-07 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62904 | 0.62904 | 0.62904 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Other | | 0.006121 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 85844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85844 -198.17151 -198.17151 4.1286369e-05 -0.00017606479 1.9814476e-05 0.00028010942 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85844 -198.17151 -198.17151 4.1286369e-05 -0.00017606479 1.9814476e-05 0.00028010942 -198.17151 0 85900 -198.17151 -198.17151 1.3849023e-07 -6.7057222e-06 7.3069261e-06 -1.8573324e-07 -198.17151 0 86000 -198.17151 -198.17151 1.4464078e-08 1.406255e-08 1.7765619e-08 1.1564064e-08 -198.17151 0 86100 -198.17151 -198.17151 1.0861614e-09 7.3573606e-11 -6.3044592e-10 3.8153565e-09 -198.17151 0 86138 -198.17151 -198.17151 -1.572685e-10 6.2263063e-11 -2.3148045e-10 -3.0258813e-10 -198.17151 0 Loop time of 4.84507 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510986 -198.171510986 -198.171510986 Force two-norm initial, final = 1.09841e-06 1.67903e-12 Force max component initial, final = 8.98873e-07 9.71008e-13 Final line search alpha, max atom move = 1 9.71008e-13 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4865 | 4.4865 | 4.4865 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092085 | 0.092085 | 0.092085 | 0.0 | 1.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.01 Other | | 0.2658 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86138 -198.17151 -198.17151 1.4651649e-05 -0.00021107622 2.5508755e-06 0.00025248029 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86138 -198.17151 -198.17151 1.4651649e-05 -0.00021107622 2.5508755e-06 0.00025248029 -198.17151 0 86200 -198.17151 -198.17151 1.1062012e-08 -4.7194457e-07 4.1963764e-07 8.5492975e-08 -198.17151 0 86291 -198.17151 -198.17151 4.5948177e-09 -2.8370868e-08 2.021175e-08 2.1943572e-08 -198.17151 0 Loop time of 2.54006 on 1 procs for 153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510957 -198.171510957 -198.171510957 Force two-norm initial, final = 1.09107e-06 2.0311e-10 Force max component initial, final = 8.10211e-07 9.10423e-11 Final line search alpha, max atom move = 1 9.10423e-11 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3493 | 2.3493 | 2.3493 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 1.10 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Other | | 0.1624 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86291 -198.17151 -198.17151 1.4640171e-05 -0.00021096938 2.4876224e-06 0.00025240227 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86291 -198.17151 -198.17151 1.4640171e-05 -0.00021096938 2.4876224e-06 0.00025240227 -198.17151 0 86300 -198.17151 -198.17151 1.0421106e-07 -1.9770867e-06 5.0870261e-06 -2.7973062e-06 -198.17151 0 86400 -198.17151 -198.17151 -7.4938667e-06 1.5279257e-05 -3.2294773e-05 -5.4660841e-06 -198.17151 0 86500 -198.17151 -198.17151 6.3945432e-08 -4.2821169e-09 1.1003342e-07 8.6084989e-08 -198.17151 0 86600 -198.17151 -198.17151 3.3648791e-10 1.2457872e-09 -6.121846e-11 -1.7510504e-10 -198.17151 0 86629 -198.17151 -198.17151 2.8918621e-10 -9.0886782e-10 2.7909901e-10 1.4973274e-09 -198.17151 0 Loop time of 5.54777 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510927 -198.171510927 -198.171510927 Force two-norm initial, final = 1.09067e-06 7.08682e-12 Force max component initial, final = 8.09961e-07 4.80493e-12 Final line search alpha, max atom move = 1 4.80493e-12 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1685 | 5.1685 | 5.1685 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 2.73 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.01 Other | | 0.2271 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86629 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86629 -198.17151 -198.17151 1.4619669e-05 -0.00021080663 2.3840654e-06 0.00025228157 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86629 -198.17151 -198.17151 1.4619669e-05 -0.00021080663 2.3840654e-06 0.00025228157 -198.17151 0 86700 -198.17151 -198.17151 -4.6450412e-07 -7.9984905e-07 -2.5380528e-08 -5.6828278e-07 -198.17151 0 86762 -198.17151 -198.17151 -2.2880722e-08 2.395181e-07 -1.1896215e-07 -1.8919811e-07 -198.17151 0 Loop time of 2.18965 on 1 procs for 133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510897 -198.171510897 -198.171510897 Force two-norm initial, final = 1.09005e-06 1.08715e-09 Force max component initial, final = 8.09573e-07 7.68615e-10 Final line search alpha, max atom move = 1 7.68615e-10 Iterations, force evaluations = 133 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0401 | 2.0401 | 2.0401 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026933 | 0.026933 | 0.026933 | 0.0 | 1.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Other | | 0.1223 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86762 -198.17151 -198.17151 1.4580279e-05 -0.00021043089 2.1811377e-06 0.00025199059 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86762 -198.17151 -198.17151 1.4580279e-05 -0.00021043089 2.1811377e-06 0.00025199059 -198.17151 0 86766 -198.17151 -198.17151 6.6074753e-08 -1.1002186e-07 3.4789348e-07 -3.9647358e-08 -198.17151 0 Loop time of 0.073473 on 1 procs for 4 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 = -198.171510868 -198.171510868 -198.171510868 Force two-norm initial, final = 1.08859e-06 1.09076e-07 Force max component initial, final = 8.0864e-07 4.69647e-08 Final line search alpha, max atom move = 1 4.69647e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072637 | 0.072637 | 0.072637 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.01 Other | | 0.0006173 | | | 0.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86766 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86766 -198.17151 -198.17151 1.4653034e-05 -0.00021064515 2.5643336e-06 0.00025203992 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86766 -198.17151 -198.17151 1.4653034e-05 -0.00021064515 2.5643336e-06 0.00025203992 -198.17151 0 86800 -198.17151 -198.17151 -3.2459943e-06 -2.8989181e-06 -4.0562058e-06 -2.7828588e-06 -198.17151 0 86900 -198.17151 -198.17151 -1.8166438e-08 8.5249923e-09 -4.6346532e-08 -1.6677776e-08 -198.17151 0 86922 -198.17151 -198.17151 -2.4001418e-08 -3.7447351e-09 -4.0236431e-08 -2.8023088e-08 -198.17151 0 Loop time of 2.5356 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510838 -198.171510838 -198.171510838 Force two-norm initial, final = 1.09446e-06 1.58639e-10 Force max component initial, final = 8.08798e-07 1.29119e-10 Final line search alpha, max atom move = 1 1.29119e-10 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3245 | 2.3245 | 2.3245 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048462 | 0.048462 | 0.048462 | 0.0 | 1.91 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.1623 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86922 -198.17151 -198.17151 1.4546755e-05 -0.00021040346 2.0925054e-06 0.00025195122 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86922 -198.17151 -198.17151 1.4546755e-05 -0.00021040346 2.0925054e-06 0.00025195122 -198.17151 0 86961 -198.17151 -198.17151 7.2111203e-10 -1.7760653e-07 1.9324978e-07 -1.3479912e-08 -198.17151 0 Loop time of 0.654113 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510809 -198.171510809 -198.171510809 Force two-norm initial, final = 1.08844e-06 1.37994e-08 Force max component initial, final = 8.08513e-07 3.97273e-09 Final line search alpha, max atom move = 0.5 1.98637e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60953 | 0.60953 | 0.60953 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Other | | 0.02224 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 86961 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86961 -198.17151 -198.17151 1.4555256e-05 -0.00021044209 2.2423576e-06 0.0002518655 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86961 -198.17151 -198.17151 1.4555256e-05 -0.00021044209 2.2423576e-06 0.0002518655 -198.17151 0 87000 -198.17151 -198.17151 -1.7902879e-08 5.9113005e-07 8.81404e-07 -1.5262427e-06 -198.17151 0 87100 -198.17151 -198.17151 2.1119938e-07 4.4282286e-07 -4.644316e-07 6.5520688e-07 -198.17151 0 87200 -198.17151 -198.17151 -1.7554782e-07 -6.720173e-08 -3.5235422e-07 -1.070875e-07 -198.17151 0 87300 -198.17151 -198.17151 -1.1472721e-08 -2.5869338e-08 1.7449218e-08 -2.5998044e-08 -198.17151 0 87369 -198.17151 -198.17151 1.4229789e-09 -5.0477931e-10 2.0129849e-09 2.7607312e-09 -198.17151 0 Loop time of 6.6811 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 = -198.17151078 -198.17151078 -198.17151078 Force two-norm initial, final = 1.0884e-06 1.12987e-11 Force max component initial, final = 8.08238e-07 8.85921e-12 Final line search alpha, max atom move = 1 8.85921e-12 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1007 | 6.1007 | 6.1007 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18719 | 0.18719 | 0.18719 | 0.0 | 2.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.3921 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 87369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87369 -198.17151 -198.17151 1.4539765e-05 -0.00021012964 1.9674665e-06 0.00025178147 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87369 -198.17151 -198.17151 1.4539765e-05 -0.00021012964 1.9674665e-06 0.00025178147 -198.17151 0 87400 -198.17151 -198.17151 -5.6261892e-06 -2.6374688e-07 -1.2002771e-05 -4.6120498e-06 -198.17151 0 87437 -198.17151 -198.17151 9.055806e-09 -5.2094244e-07 3.9374345e-07 1.543664e-07 -198.17151 0 Loop time of 1.11213 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151075 -198.17151075 -198.17151075 Force two-norm initial, final = 1.08749e-06 7.87024e-09 Force max component initial, final = 8.07969e-07 2.02805e-09 Final line search alpha, max atom move = 0.5 1.01402e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 2.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Other | | 0.02686 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 87437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87437 -198.17151 -198.17151 1.4531203e-05 -0.00021051477 2.2755399e-06 0.00025183284 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87437 -198.17151 -198.17151 1.4531203e-05 -0.00021051477 2.2755399e-06 0.00025183284 -198.17151 0 87500 -198.17151 -198.17151 -2.570915e-06 -6.4289043e-06 4.5164688e-06 -5.8003095e-06 -198.17151 0 87600 -198.17151 -198.17151 -7.5818339e-07 -1.6277565e-06 -1.0179761e-06 3.7118243e-07 -198.17151 0 87700 -198.17151 -198.17151 -3.6781312e-08 -2.7470888e-08 -6.9748678e-08 -1.3124371e-08 -198.17151 0 87800 -198.17151 -198.17151 -1.5387702e-10 1.2318752e-10 -1.4532938e-11 -5.7028564e-10 -198.17151 0 87803 -198.17151 -198.17151 1.9710135e-09 6.1856682e-11 5.4702716e-09 3.8091215e-10 -198.17151 0 Loop time of 6.00361 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510721 -198.171510721 -198.171510721 Force two-norm initial, final = 1.08839e-06 1.77664e-11 Force max component initial, final = 8.08133e-07 1.75541e-11 Final line search alpha, max atom move = 1 1.75541e-11 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.549 | 5.549 | 5.549 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13646 | 0.13646 | 0.13646 | 0.0 | 2.27 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.01 Other | | 0.3172 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 87803 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87803 -198.17151 -198.17151 1.450791e-05 -0.00020985845 1.8036174e-06 0.00025157857 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87803 -198.17151 -198.17151 1.450791e-05 -0.00020985845 1.8036174e-06 0.00025157857 -198.17151 0 87838 -198.17151 -198.17151 -7.0249692e-08 -4.3118831e-08 -6.5532157e-08 -1.0209809e-07 -198.17151 0 Loop time of 0.56604 on 1 procs for 35 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510692 -198.171510692 -198.171510692 Force two-norm initial, final = 1.08645e-06 1.3956e-08 Force max component initial, final = 8.07317e-07 5.79558e-09 Final line search alpha, max atom move = 0.5 2.89779e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52224 | 0.52224 | 0.52224 | 0.0 | 92.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Other | | 0.04197 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 87838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87838 -198.17151 -198.17151 1.4419456e-05 -0.00020976638 1.6489238e-06 0.00025137582 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87838 -198.17151 -198.17151 1.4419456e-05 -0.00020976638 1.6489238e-06 0.00025137582 -198.17151 0 87900 -198.17151 -198.17151 3.1229029e-08 2.245855e-05 -1.9116772e-05 -3.2480911e-06 -198.17151 0 87966 -198.17151 -198.17151 1.7148356e-09 1.8825956e-09 2.464899e-09 7.9701216e-10 -198.17151 0 Loop time of 2.09242 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510662 -198.171510662 -198.171510662 Force two-norm initial, final = 1.08587e-06 2.68489e-11 Force max component initial, final = 8.06667e-07 7.90988e-12 Final line search alpha, max atom move = 1 7.90988e-12 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0047 | 2.0047 | 2.0047 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064437 | 0.0064437 | 0.0064437 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Other | | 0.08088 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 87966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87966 -198.17151 -198.17151 1.447523e-05 -0.00020958606 1.6332815e-06 0.00025137847 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87966 -198.17151 -198.17151 1.447523e-05 -0.00020958606 1.6332815e-06 0.00025137847 -198.17151 0 88000 -198.17151 -198.17151 1.2967801e-06 1.0457616e-05 -1.7133123e-07 -6.3959449e-06 -198.17151 0 88100 -198.17151 -198.17151 4.3093953e-09 -2.9686182e-08 4.206863e-08 5.4573867e-10 -198.17151 0 88169 -198.17151 -198.17151 9.1828291e-10 -2.4560081e-09 2.5766282e-09 2.6342287e-09 -198.17151 0 Loop time of 3.36662 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510633 -198.171510633 -198.171510633 Force two-norm initial, final = 1.08542e-06 2.08276e-11 Force max component initial, final = 8.06675e-07 8.45326e-12 Final line search alpha, max atom move = 1 8.45326e-12 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0634 | 3.0634 | 3.0634 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050939 | 0.050939 | 0.050939 | 0.0 | 1.51 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.02 Other | | 0.2516 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88169 -198.17151 -198.17151 1.4458234e-05 -0.00020945505 1.5497497e-06 0.00025128001 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88169 -198.17151 -198.17151 1.4458234e-05 -0.00020945505 1.5497497e-06 0.00025128001 -198.17151 0 88200 -198.17151 -198.17151 2.1184387e-05 3.7913997e-06 5.6067778e-06 5.4154984e-05 -198.17151 0 88239 -198.17151 -198.17151 -1.4354536e-06 -1.4788967e-06 -1.4689846e-06 -1.3584796e-06 -198.17151 0 Loop time of 1.15193 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510604 -198.171510604 -198.171510604 Force two-norm initial, final = 1.08493e-06 8.97018e-09 Force max component initial, final = 8.06359e-07 4.74579e-09 Final line search alpha, max atom move = 0.5 2.3729e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 2.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Other | | 0.03113 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88239 -198.17151 -198.17151 1.3005625e-05 -0.00021079626 -5.5060141e-09 0.00024981864 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88239 -198.17151 -198.17151 1.3005625e-05 -0.00021079626 -5.5060141e-09 0.00024981864 -198.17151 0 88287 -198.17151 -198.17151 -5.3647355e-09 -4.6255731e-07 4.958836e-07 -4.9420502e-08 -198.17151 0 Loop time of 0.809747 on 1 procs for 48 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510575 -198.171510575 -198.171510575 Force two-norm initial, final = 1.08413e-06 1.56312e-08 Force max component initial, final = 8.0167e-07 3.97908e-09 Final line search alpha, max atom move = 1 3.97908e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76298 | 0.76298 | 0.76298 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Other | | 0.02384 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88287 -198.17151 -198.17151 1.4419513e-05 -0.00020964457 1.8756602e-06 0.00025102745 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88287 -198.17151 -198.17151 1.4419513e-05 -0.00020964457 1.8756602e-06 0.00025102745 -198.17151 0 88300 -198.17151 -198.17151 -5.1020909e-08 8.9867844e-06 1.6119993e-06 -1.0751846e-05 -198.17151 0 88400 -198.17151 -198.17151 -5.3934079e-09 4.3257745e-09 2.8123237e-08 -4.8629235e-08 -198.17151 0 88452 -198.17151 -198.17151 -2.944842e-10 5.5827763e-09 -2.8682037e-09 -3.5980251e-09 -198.17151 0 Loop time of 2.72522 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510546 -198.171510546 -198.171510546 Force two-norm initial, final = 1.08487e-06 2.61193e-11 Force max component initial, final = 8.05549e-07 1.79152e-11 Final line search alpha, max atom move = 1 1.79152e-11 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5277 | 2.5277 | 2.5277 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049146 | 0.049146 | 0.049146 | 0.0 | 1.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Other | | 0.1479 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88452 -198.17151 -198.17151 1.440836e-05 -0.00020904113 1.2932294e-06 0.00025097298 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88452 -198.17151 -198.17151 1.440836e-05 -0.00020904113 1.2932294e-06 0.00025097298 -198.17151 0 88499 -198.17151 -198.17151 2.0058082e-07 2.3213722e-07 1.6217155e-07 2.0743369e-07 -198.17151 0 Loop time of 0.770913 on 1 procs for 47 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510517 -198.171510517 -198.171510517 Force two-norm initial, final = 1.08336e-06 1.59284e-08 Force max component initial, final = 8.05374e-07 4.34421e-09 Final line search alpha, max atom move = 1 4.34421e-09 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74076 | 0.74076 | 0.74076 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Other | | 0.02765 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88499 -198.17151 -198.17151 1.459305e-05 -0.00020867926 1.3746997e-06 0.00025108371 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88499 -198.17151 -198.17151 1.459305e-05 -0.00020867926 1.3746997e-06 0.00025108371 -198.17151 0 88500 -198.17151 -198.17151 -1.3414269e-05 -1.5018236e-05 1.6233559e-05 -4.1458131e-05 -198.17151 0 88570 -198.17151 -198.17151 -1.9854973e-07 9.4170655e-07 -1.1115842e-06 -4.2577151e-07 -198.17151 0 Loop time of 1.14883 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510488 -198.171510488 -198.171510488 Force two-norm initial, final = 1.08298e-06 6.16492e-09 Force max component initial, final = 8.0573e-07 3.56708e-09 Final line search alpha, max atom move = 1 3.56708e-09 Iterations, force evaluations = 71 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060337 | 0.060337 | 0.060337 | 0.0 | 5.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Other | | 0.06777 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88570 -198.17151 -198.17151 1.4177723e-05 -0.00020783436 1.7243212e-08 0.00025035028 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88570 -198.17151 -198.17151 1.4177723e-05 -0.00020783436 1.7243212e-08 0.00025035028 -198.17151 0 88600 -198.17151 -198.17151 -1.7026983e-05 1.2685188e-05 -4.8743685e-05 -1.5022451e-05 -198.17151 0 88700 -198.17151 -198.17151 -2.0627214e-08 -1.8381587e-08 -3.3289885e-08 -1.021017e-08 -198.17151 0 88794 -198.17151 -198.17151 2.892138e-09 5.1456629e-09 -1.4320847e-09 4.9628358e-09 -198.17151 0 Loop time of 3.71112 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510459 -198.171510459 -198.171510459 Force two-norm initial, final = 1.07952e-06 2.37101e-11 Force max component initial, final = 8.03376e-07 1.65125e-11 Final line search alpha, max atom move = 1 1.65125e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3871 | 3.3871 | 3.3871 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031831 | 0.031831 | 0.031831 | 0.0 | 0.86 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.02 Other | | 0.2915 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 88794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88794 -198.17151 -198.17151 1.4362937e-05 -0.00020863562 1.0436996e-06 0.00025068074 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88794 -198.17151 -198.17151 1.4362937e-05 -0.00020863562 1.0436996e-06 0.00025068074 -198.17151 0 88800 -198.17151 -198.17151 -9.9145759e-05 -7.3564897e-05 -0.00013711091 -8.6761471e-05 -198.17151 0 88900 -198.17151 -198.17151 -4.1977563e-08 -8.7254429e-08 -4.1768316e-08 3.0900567e-09 -198.17151 0 89000 -198.17151 -198.17151 -5.9386942e-08 -5.460237e-08 -8.5793542e-08 -3.7764914e-08 -198.17151 0 89060 -198.17151 -198.17151 -2.4145669e-09 -2.3873378e-09 -1.7372564e-09 -3.1191064e-09 -198.17151 0 Loop time of 4.34542 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151043 -198.17151043 -198.17151043 Force two-norm initial, final = 1.08184e-06 1.79768e-11 Force max component initial, final = 8.04436e-07 1.00092e-11 Final line search alpha, max atom move = 1 1.00092e-11 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0707 | 4.0707 | 4.0707 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074233 | 0.074233 | 0.074233 | 0.0 | 1.71 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.01 Other | | 0.1997 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89060 -198.17151 -198.17151 1.434143e-05 -0.00020850784 9.5979558e-07 0.00025057234 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89060 -198.17151 -198.17151 1.434143e-05 -0.00020850784 9.5979558e-07 0.00025057234 -198.17151 0 89091 -198.17151 -198.17151 5.8617858e-07 4.8997349e-06 -4.4306344e-06 1.2894353e-06 -198.17151 0 Loop time of 0.520746 on 1 procs for 31 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510401 -198.171510401 -198.171510401 Force two-norm initial, final = 1.08132e-06 2.59183e-08 Force max component initial, final = 8.04089e-07 1.57233e-08 Final line search alpha, max atom move = 1 1.57233e-08 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47328 | 0.47328 | 0.47328 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Other | | 0.04574 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89091 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89091 -198.17151 -198.17151 1.4913801e-05 -0.00020347041 -3.5528471e-06 0.00025176466 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89091 -198.17151 -198.17151 1.4913801e-05 -0.00020347041 -3.5528471e-06 0.00025176466 -198.17151 0 89100 -198.17151 -198.17151 5.913619e-08 4.5421665e-06 7.5757451e-06 -1.1940503e-05 -198.17151 0 89125 -198.17151 -198.17151 -5.2036512e-09 -6.8522144e-07 7.6285282e-07 -9.3242336e-08 -198.17151 0 Loop time of 0.569784 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510373 -198.171510373 -198.171510373 Force two-norm initial, final = 1.0744e-06 2.57821e-08 Force max component initial, final = 8.07915e-07 1.03148e-08 Final line search alpha, max atom move = 0.5 5.15741e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54625 | 0.54625 | 0.54625 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Other | | 0.02164 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89125 -198.17151 -198.17151 1.4306236e-05 -0.00020892005 1.5570378e-06 0.00025028172 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89125 -198.17151 -198.17151 1.4306236e-05 -0.00020892005 1.5570378e-06 0.00025028172 -198.17151 0 89200 -198.17151 -198.17151 -4.9007369e-09 -3.4215493e-10 -9.4942634e-09 -4.8657924e-09 -198.17151 0 89300 -198.17151 -198.17151 7.0732865e-09 -9.9539171e-09 5.6089042e-09 2.5564872e-08 -198.17151 0 89376 -198.17151 -198.17151 1.0394211e-09 9.7465833e-11 1.1677132e-09 1.8530841e-09 -198.17151 0 Loop time of 4.17876 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510344 -198.171510344 -198.171510344 Force two-norm initial, final = 1.08177e-06 8.34742e-12 Force max component initial, final = 8.03156e-07 5.94656e-12 Final line search alpha, max atom move = 1 5.94656e-12 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8241 | 3.8241 | 3.8241 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053749 | 0.053749 | 0.053749 | 0.0 | 1.29 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.50 Other | | 0.2798 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89376 -198.17151 -198.17151 1.4296245e-05 -0.00020809947 7.1168583e-07 0.00025027652 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89376 -198.17151 -198.17151 1.4296245e-05 -0.00020809947 7.1168583e-07 0.00025027652 -198.17151 0 89400 -198.17151 -198.17151 1.3278951e-06 1.3484521e-06 1.2434726e-06 1.3917607e-06 -198.17151 0 89500 -198.17151 -198.17151 4.4177569e-07 2.7509698e-07 1.2774185e-07 9.2248825e-07 -198.17151 0 89600 -198.17151 -198.17151 8.8912433e-08 -4.3855198e-08 1.5495961e-07 1.5563289e-07 -198.17151 0 89601 -198.17151 -198.17151 1.5032755e-07 4.8366745e-07 1.1067882e-07 -1.4336364e-07 -198.17151 0 Loop time of 3.69813 on 1 procs for 225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510315 -198.171510315 -198.171510315 Force two-norm initial, final = 1.0798e-06 1.73651e-09 Force max component initial, final = 8.03139e-07 1.55209e-09 Final line search alpha, max atom move = 1 1.55209e-09 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4522 | 3.4522 | 3.4522 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052033 | 0.052033 | 0.052033 | 0.0 | 1.41 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.01 Other | | 0.1933 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89601 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89601 -198.17151 -198.17151 1.4429332e-05 -0.00020748058 7.3753026e-07 0.00025003105 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89601 -198.17151 -198.17151 1.4429332e-05 -0.00020748058 7.3753026e-07 0.00025003105 -198.17151 0 89619 -198.17151 -198.17151 2.3083088e-06 -3.3379424e-06 2.67052e-06 7.5923488e-06 -198.17151 0 Loop time of 0.308401 on 1 procs for 18 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510286 -198.171510286 -198.171510286 Force two-norm initial, final = 1.07798e-06 3.95061e-08 Force max component initial, final = 8.02351e-07 2.43639e-08 Final line search alpha, max atom move = 1 2.43639e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30463 | 0.30463 | 0.30463 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.01 Other | | 0.002812 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89619 -198.17151 -198.17151 1.6571101e-05 -0.0002111669 3.2137076e-06 0.0002576665 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89619 -198.17151 -198.17151 1.6571101e-05 -0.0002111669 3.2137076e-06 0.0002576665 -198.17151 0 89700 -198.17151 -198.17151 -9.0810262e-08 -8.9079673e-08 -9.1905125e-08 -9.1445988e-08 -198.17151 0 89723 -198.17151 -198.17151 -1.6240061e-08 4.7327907e-08 -9.1124656e-09 -8.6935625e-08 -198.17151 0 Loop time of 1.71839 on 1 procs for 104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510258 -198.171510258 -198.171510258 Force two-norm initial, final = 1.10395e-06 3.21751e-10 Force max component initial, final = 8.26854e-07 2.78977e-10 Final line search alpha, max atom move = 1 2.78977e-10 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 1.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Other | | 0.1137 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89723 -198.17151 -198.17151 1.4230348e-05 -0.00020764626 4.5041875e-07 0.00024988689 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89723 -198.17151 -198.17151 1.4230348e-05 -0.00020764626 4.5041875e-07 0.00024988689 -198.17151 0 89781 -198.17151 -198.17151 1.602891e-06 -6.0848289e-06 1.068739e-05 2.0611176e-07 -198.17151 0 Loop time of 0.962504 on 1 procs for 58 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510229 -198.171510229 -198.171510229 Force two-norm initial, final = 1.07795e-06 4.0446e-08 Force max component initial, final = 8.01889e-07 3.42959e-08 Final line search alpha, max atom move = 1 3.42959e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87705 | 0.87705 | 0.87705 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 4.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Other | | 0.0457 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89781 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89781 -198.17151 -198.17151 1.5833277e-05 -0.00021364315 1.106327e-05 0.00025007972 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89781 -198.17151 -198.17151 1.5833277e-05 -0.00021364315 1.106327e-05 0.00025007972 -198.17151 0 89800 -198.17151 -198.17151 4.5910684e-08 -2.6647414e-07 1.0185992e-06 -6.1439303e-07 -198.17151 0 89828 -198.17151 -198.17151 2.7197918e-06 1.4415184e-06 7.3766043e-06 -6.5874728e-07 -198.17151 0 Loop time of 0.77542 on 1 procs for 47 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510201 -198.171510201 -198.171510201 Force two-norm initial, final = 1.09103e-06 3.14778e-08 Force max component initial, final = 8.02508e-07 2.36716e-08 Final line search alpha, max atom move = 1 2.36716e-08 Iterations, force evaluations = 47 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69231 | 0.69231 | 0.69231 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 2.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Other | | 0.06428 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 89828 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89828 -198.17151 -198.17151 1.6934007e-05 -0.00020598146 7.6688487e-06 0.00024911463 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89828 -198.17151 -198.17151 1.6934007e-05 -0.00020598146 7.6688487e-06 0.00024911463 -198.17151 0 89900 -198.17151 -198.17151 7.0866086e-07 -4.2597702e-06 6.0675669e-06 3.1818589e-07 -198.17151 0 90000 -198.17151 -198.17151 3.0563275e-09 1.4257398e-08 -1.1584645e-09 -3.9299513e-09 -198.17151 0 90058 -198.17151 -198.17151 4.4221764e-11 -3.0326987e-10 6.352441e-10 -1.9930894e-10 -198.17151 0 Loop time of 3.78531 on 1 procs for 230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510172 -198.171510172 -198.171510172 Force two-norm initial, final = 1.07327e-06 6.87741e-12 Force max component initial, final = 7.99411e-07 2.0385e-12 Final line search alpha, max atom move = 1 2.0385e-12 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5305 | 3.5305 | 3.5305 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052074 | 0.052074 | 0.052074 | 0.0 | 1.38 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.01 Other | | 0.2022 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90058 -198.17151 -198.17151 1.4197994e-05 -0.00020728805 2.091563e-07 0.00024967287 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90058 -198.17151 -198.17151 1.4197994e-05 -0.00020728805 2.091563e-07 0.00024967287 -198.17151 0 90100 -198.17151 -198.17151 -3.4482681e-07 -1.7264174e-06 -3.1136122e-05 3.1828059e-05 -198.17151 0 90126 -198.17151 -198.17151 -4.3569641e-09 -1.0894998e-07 1.4148602e-07 -4.5606936e-08 -198.17151 0 Loop time of 1.10817 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510144 -198.171510144 -198.171510144 Force two-norm initial, final = 1.07672e-06 7.60364e-09 Force max component initial, final = 8.01202e-07 2.02106e-09 Final line search alpha, max atom move = 0.5 1.01053e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034144 | 0.0034144 | 0.0034144 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Other | | 0.09192 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90126 -198.17151 -198.17151 1.4177414e-05 -0.00020726132 2.6635382e-07 0.00024952721 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90126 -198.17151 -198.17151 1.4177414e-05 -0.00020726132 2.6635382e-07 0.00024952721 -198.17151 0 90200 -198.17151 -198.17151 -1.0089109e-08 1.0948109e-06 -9.2639094e-07 -1.9868725e-07 -198.17151 0 90300 -198.17151 -198.17151 1.2208055e-10 -7.0301266e-10 1.0888503e-09 -1.9595937e-11 -198.17151 0 90351 -198.17151 -198.17151 -2.8934594e-11 7.9119543e-10 -1.6765396e-09 7.9854038e-10 -198.17151 0 Loop time of 3.67253 on 1 procs for 225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510115 -198.171510115 -198.171510115 Force two-norm initial, final = 1.07633e-06 7.2868e-12 Force max component initial, final = 8.00735e-07 5.38003e-12 Final line search alpha, max atom move = 1 5.38003e-12 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4308 | 3.4308 | 3.4308 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051847 | 0.051847 | 0.051847 | 0.0 | 1.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.01 Other | | 0.1893 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90351 -198.17151 -198.17151 1.4165534e-05 -0.00020701627 3.9546302e-08 0.00024947332 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90351 -198.17151 -198.17151 1.4165534e-05 -0.00020701627 3.9546302e-08 0.00024947332 -198.17151 0 90400 -198.17151 -198.17151 9.6676777e-09 4.5657772e-07 4.051344e-07 -8.3270908e-07 -198.17151 0 90422 -198.17151 -198.17151 3.9863468e-07 3.2261322e-07 5.7256559e-07 3.0072523e-07 -198.17151 0 Loop time of 1.1768 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510087 -198.171510087 -198.171510087 Force two-norm initial, final = 1.0757e-06 4.73496e-09 Force max component initial, final = 8.00562e-07 1.83737e-09 Final line search alpha, max atom move = 0.5 9.18684e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035815 | 0.0035815 | 0.0035815 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Other | | 0.129 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90422 -198.17151 -198.17151 1.4547991e-05 -0.00020655919 5.3015592e-07 0.00024967301 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90422 -198.17151 -198.17151 1.4547991e-05 -0.00020655919 5.3015592e-07 0.00024967301 -198.17151 0 90500 -198.17151 -198.17151 9.6166579e-10 -1.6819523e-09 -7.2552033e-10 5.29247e-09 -198.17151 0 90531 -198.17151 -198.17151 -3.7970206e-09 -1.5986963e-09 -4.0419093e-09 -5.7504563e-09 -198.17151 0 Loop time of 1.78742 on 1 procs for 109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510059 -198.171510059 -198.171510059 Force two-norm initial, final = 1.07534e-06 2.75376e-11 Force max component initial, final = 8.01203e-07 1.84533e-11 Final line search alpha, max atom move = 1 1.84533e-11 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005444 | 0.005444 | 0.005444 | 0.0 | 0.30 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Other | | 0.09822 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90531 -198.17151 -198.17151 1.4129334e-05 -0.00020674809 -1.3014164e-07 0.00024926623 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90531 -198.17151 -198.17151 1.4129334e-05 -0.00020674809 -1.3014164e-07 0.00024926623 -198.17151 0 90600 -198.17151 -198.17151 -2.6534884e-07 -9.545706e-07 -8.7058499e-07 1.0291091e-06 -198.17151 0 90602 -198.17151 -198.17151 7.5630314e-08 4.9285414e-07 4.6249669e-07 -7.2845989e-07 -198.17151 0 Loop time of 1.17371 on 1 procs for 71 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151003 -198.17151003 -198.17151003 Force two-norm initial, final = 1.07467e-06 5.18496e-09 Force max component initial, final = 7.99897e-07 2.33763e-09 Final line search alpha, max atom move = 0.5 1.16882e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 2.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Other | | 0.06784 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90602 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90602 -198.17151 -198.17151 1.4192567e-05 -0.0002061183 2.527181e-07 0.00024844328 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90602 -198.17151 -198.17151 1.4192567e-05 -0.0002061183 2.527181e-07 0.00024844328 -198.17151 0 90700 -198.17151 -198.17151 4.3594426e-08 -1.3395502e-06 1.675749e-06 -2.0541549e-07 -198.17151 0 90800 -198.17151 -198.17151 -4.3045349e-09 -3.5109846e-09 -6.7447563e-09 -2.6578637e-09 -198.17151 0 90900 -198.17151 -198.17151 -3.9905788e-09 -7.8216405e-09 -2.6019732e-09 -1.5481228e-09 -198.17151 0 90951 -198.17151 -198.17151 1.4099811e-10 1.8470279e-10 -7.9898183e-11 3.1818973e-10 -198.17151 0 Loop time of 5.74433 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510002 -198.171510002 -198.171510002 Force two-norm initial, final = 1.0715e-06 1.90727e-12 Force max component initial, final = 7.97256e-07 1.02107e-12 Final line search alpha, max atom move = 1 1.02107e-12 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.293 | 5.293 | 5.293 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 1.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.3391 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 90951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90951 -198.17151 -198.17151 1.4100835e-05 -0.00020647571 -2.9352296e-07 0.00024907174 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90951 -198.17151 -198.17151 1.4100835e-05 -0.00020647571 -2.9352296e-07 0.00024907174 -198.17151 0 91000 -198.17151 -198.17151 2.2985574e-07 2.8260816e-07 1.3639663e-07 2.7056244e-07 -198.17151 0 91022 -198.17151 -198.17151 -1.1321818e-08 5.5859449e-07 -5.4525489e-07 -4.7305055e-08 -198.17151 0 Loop time of 1.17201 on 1 procs for 71 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509974 -198.171509974 -198.171509974 Force two-norm initial, final = 1.07366e-06 4.89886e-09 Force max component initial, final = 7.99273e-07 1.79253e-09 Final line search alpha, max atom move = 0.5 8.96267e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035472 | 0.0035472 | 0.0035472 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.016391 | 0.016391 | 0.016391 | 0.0 | 1.40 Other | | 0.05161 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91022 -198.17151 -198.17151 1.407321e-05 -0.00020578195 -9.2233377e-07 0.00024892391 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91022 -198.17151 -198.17151 1.407321e-05 -0.00020578195 -9.2233377e-07 0.00024892391 -198.17151 0 91099 -198.17151 -198.17151 4.0327427e-07 2.3839389e-07 -2.5439833e-07 1.2258272e-06 -198.17151 0 Loop time of 1.2666 on 1 procs for 77 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509946 -198.171509946 -198.171509946 Force two-norm initial, final = 1.0719e-06 4.18343e-09 Force max component initial, final = 7.98799e-07 3.93369e-09 Final line search alpha, max atom move = 1 3.93369e-09 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Other | | 0.05269 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91099 -198.17151 -198.17151 1.4471562e-05 -0.00020596683 -7.1519247e-07 0.00025009671 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91099 -198.17151 -198.17151 1.4471562e-05 -0.00020596683 -7.1519247e-07 0.00025009671 -198.17151 0 91100 -198.17151 -198.17151 -1.3273856e-05 -1.4750284e-05 1.583515e-05 -4.0906432e-05 -198.17151 0 91178 -198.17151 -198.17151 -4.2966357e-07 -5.8127049e-07 -6.3089372e-07 -7.6826498e-08 -198.17151 0 Loop time of 1.29081 on 1 procs for 79 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509918 -198.171509918 -198.171509918 Force two-norm initial, final = 1.07501e-06 2.8795e-09 Force max component initial, final = 8.02562e-07 2.02454e-09 Final line search alpha, max atom move = 1 2.02454e-09 Iterations, force evaluations = 79 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 3.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Other | | 0.07328 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91178 -198.17151 -198.17151 1.362245e-05 -0.00020665115 -1.1753098e-06 0.00024869381 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91178 -198.17151 -198.17151 1.362245e-05 -0.00020665115 -1.1753098e-06 0.00024869381 -198.17151 0 91200 -198.17151 -198.17151 1.7342241e-08 -6.8945288e-08 -5.6127382e-08 1.7709939e-07 -198.17151 0 91256 -198.17151 -198.17151 -3.6237442e-09 -2.3479769e-09 -1.3559187e-09 -7.1673371e-09 -198.17151 0 Loop time of 1.27378 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509889 -198.171509889 -198.171509889 Force two-norm initial, final = 1.07304e-06 2.56889e-10 Force max component initial, final = 7.9806e-07 6.89458e-11 Final line search alpha, max atom move = 1 6.89458e-11 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 1.91 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Other | | 0.1015 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91256 -198.17151 -198.17151 1.403227e-05 -0.00020593696 -6.2945243e-07 0.00024866322 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91256 -198.17151 -198.17151 1.403227e-05 -0.00020593696 -6.2945243e-07 0.00024866322 -198.17151 0 91300 -198.17151 -198.17151 -2.5954158e-07 -2.4076705e-07 -1.2803245e-07 -4.0982522e-07 -198.17151 0 91400 -198.17151 -198.17151 6.7273574e-08 -1.3934376e-08 1.366732e-08 2.0208778e-07 -198.17151 0 91500 -198.17151 -198.17151 1.3652779e-08 1.3470027e-08 1.3428754e-08 1.4059556e-08 -198.17151 0 91537 -198.17151 -198.17151 1.8917589e-09 1.9633063e-09 2.0332739e-09 1.6786966e-09 -198.17151 0 Loop time of 4.58912 on 1 procs for 281 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 = -198.171509861 -198.171509861 -198.171509861 Force two-norm initial, final = 1.0716e-06 1.19576e-11 Force max component initial, final = 7.97962e-07 6.52479e-12 Final line search alpha, max atom move = 1 6.52479e-12 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2215 | 4.2215 | 4.2215 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 3.14 Output | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.45 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.01 Other | | 0.2022 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91537 -198.17151 -198.17151 1.4021595e-05 -0.00020579731 -7.0969934e-07 0.00024857179 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91537 -198.17151 -198.17151 1.4021595e-05 -0.00020579731 -7.0969934e-07 0.00024857179 -198.17151 0 91600 -198.17151 -198.17151 -3.8818717e-08 -1.4309526e-07 4.6536361e-08 -1.9897252e-08 -198.17151 0 91700 -198.17151 -198.17151 1.4915815e-09 5.8265949e-09 -3.3425914e-09 1.9907411e-09 -198.17151 0 91713 -198.17151 -198.17151 -2.8879601e-09 -1.5025795e-09 -4.7582268e-09 -2.4030739e-09 -198.17151 0 Loop time of 2.89445 on 1 procs for 176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509833 -198.171509833 -198.171509833 Force two-norm initial, final = 1.07111e-06 2.02844e-11 Force max component initial, final = 7.97669e-07 1.52692e-11 Final line search alpha, max atom move = 1 1.52692e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6626 | 2.6626 | 2.6626 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 1.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Other | | 0.2022 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91713 -198.17151 -198.17151 1.4000592e-05 -0.00020566549 -8.0016015e-07 0.00024846742 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91713 -198.17151 -198.17151 1.4000592e-05 -0.00020566549 -8.0016015e-07 0.00024846742 -198.17151 0 91780 -198.17151 -198.17151 -3.2121989e-08 3.0814185e-07 -3.7795975e-07 -2.6548062e-08 -198.17151 0 Loop time of 1.10507 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509805 -198.171509805 -198.171509805 Force two-norm initial, final = 1.07059e-06 7.74957e-09 Force max component initial, final = 7.97334e-07 2.04842e-09 Final line search alpha, max atom move = 0.5 1.02421e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033612 | 0.0033612 | 0.0033612 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Other | | 0.07148 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91780 -198.17151 -198.17151 1.395514e-05 -0.00020522056 -1.2570232e-06 0.000248343 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91780 -198.17151 -198.17151 1.395514e-05 -0.00020522056 -1.2570232e-06 0.000248343 -198.17151 0 91800 -198.17151 -198.17151 4.0194016e-06 3.067746e-06 5.0451663e-06 3.9452927e-06 -198.17151 0 91900 -198.17151 -198.17151 1.3124913e-06 -5.0776866e-07 1.9831085e-06 2.462134e-06 -198.17151 0 91958 -198.17151 -198.17151 -2.5243731e-07 -8.4292882e-07 3.458763e-07 -2.602594e-07 -198.17151 0 Loop time of 2.9097 on 1 procs for 178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509778 -198.171509778 -198.171509778 Force two-norm initial, final = 1.06942e-06 5.17928e-09 Force max component initial, final = 7.96935e-07 2.70496e-09 Final line search alpha, max atom move = 1 2.70496e-09 Iterations, force evaluations = 178 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7389 | 2.7389 | 2.7389 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 1.56 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Other | | 0.1248 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 91958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91958 -198.17151 -198.17151 1.3718628e-05 -0.00020623628 -6.1687034e-07 0.00024800903 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91958 -198.17151 -198.17151 1.3718628e-05 -0.00020623628 -6.1687034e-07 0.00024800903 -198.17151 0 92000 -198.17151 -198.17151 5.6579388e-08 -3.1791309e-08 1.1523937e-07 8.6290098e-08 -198.17151 0 92032 -198.17151 -198.17151 -6.7274194e-06 -8.1752686e-06 -3.0663781e-06 -8.9406116e-06 -198.17151 0 Loop time of 1.20075 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150975 -198.17150975 -198.17150975 Force two-norm initial, final = 1.07072e-06 4.04123e-08 Force max component initial, final = 7.95863e-07 2.86905e-08 Final line search alpha, max atom move = 1 2.86905e-08 Iterations, force evaluations = 74 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1246 | 1.1246 | 1.1246 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036919 | 0.0036919 | 0.0036919 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Other | | 0.07228 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92032 -198.17151 -198.17151 7.227433e-06 -0.00021343335 -4.1127611e-06 0.00023922841 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92032 -198.17151 -198.17151 7.227433e-06 -0.00021343335 -4.1127611e-06 0.00023922841 -198.17151 0 92046 -198.17151 -198.17151 2.976613e-07 1.9718849e-05 -2.9522365e-05 1.06965e-05 -198.17151 0 Loop time of 0.235821 on 1 procs for 14 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509722 -198.171509722 -198.171509722 Force two-norm initial, final = 1.06463e-06 1.24391e-07 Force max component initial, final = 7.67686e-07 9.47375e-08 Final line search alpha, max atom move = 1 9.47375e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23289 | 0.23289 | 0.23289 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Other | | 0.002176 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92046 -198.17151 -198.17151 1.4236332e-05 -0.00018540389 -3.0652371e-05 0.00025876526 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92046 -198.17151 -198.17151 1.4236332e-05 -0.00018540389 -3.0652371e-05 0.00025876526 -198.17151 0 92080 -198.17151 -198.17151 2.598247e-09 2.8038988e-07 -2.5388408e-07 -1.8711056e-08 -198.17151 0 Loop time of 0.565205 on 1 procs for 34 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509694 -198.171509694 -198.171509694 Force two-norm initial, final = 1.06266e-06 2.99725e-08 Force max component initial, final = 8.3038e-07 1.08293e-08 Final line search alpha, max atom move = 0.5 5.41467e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51754 | 0.51754 | 0.51754 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Other | | 0.02553 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92080 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92080 -198.17151 -198.17151 1.3925063e-05 -0.00020470703 -1.4675728e-06 0.00024794979 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92080 -198.17151 -198.17151 1.3925063e-05 -0.00020470703 -1.4675728e-06 0.00024794979 -198.17151 0 92100 -198.17151 -198.17151 -9.4609508e-08 2.8363575e-08 -4.364682e-07 1.242761e-07 -198.17151 0 92200 -198.17151 -198.17151 -1.0314506e-08 1.4372136e-08 1.4246168e-08 -5.9561821e-08 -198.17151 0 92223 -198.17151 -198.17151 4.9764184e-09 -1.2937668e-09 -3.8578187e-09 2.0080841e-08 -198.17151 0 Loop time of 2.3687 on 1 procs for 143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509666 -198.171509666 -198.171509666 Force two-norm initial, final = 1.06786e-06 6.8145e-11 Force max component initial, final = 7.95673e-07 6.44396e-11 Final line search alpha, max atom move = 1 6.44396e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2208 | 2.2208 | 2.2208 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071609 | 0.0071609 | 0.0071609 | 0.0 | 0.30 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Other | | 0.1403 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92223 -198.17151 -198.17151 1.3911194e-05 -0.00020485345 -1.3012468e-06 0.00024788828 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92223 -198.17151 -198.17151 1.3911194e-05 -0.00020485345 -1.3012468e-06 0.00024788828 -198.17151 0 92291 -198.17151 -198.17151 -9.6907167e-09 2.293987e-08 -1.0280513e-07 5.079311e-08 -198.17151 0 Loop time of 1.13151 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509639 -198.171509639 -198.171509639 Force two-norm initial, final = 1.06759e-06 7.60005e-09 Force max component initial, final = 7.95475e-07 2.03364e-09 Final line search alpha, max atom move = 0.5 1.01682e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99923 | 0.99923 | 0.99923 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Other | | 0.1084 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92291 -198.17151 -198.17151 1.3880329e-05 -0.00020469388 -1.4838583e-06 0.00024781872 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92291 -198.17151 -198.17151 1.3880329e-05 -0.00020469388 -1.4838583e-06 0.00024781872 -198.17151 0 92300 -198.17151 -198.17151 9.3354213e-08 -1.1356575e-06 3.6609254e-06 -2.2452053e-06 -198.17151 0 92325 -198.17151 -198.17151 -4.0428768e-09 -4.1369445e-08 1.3104748e-08 1.6136067e-08 -198.17151 0 Loop time of 0.564654 on 1 procs for 34 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509611 -198.171509611 -198.171509611 Force two-norm initial, final = 1.06712e-06 1.47806e-08 Force max component initial, final = 7.95252e-07 5.9707e-09 Final line search alpha, max atom move = 0.5 2.98535e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53735 | 0.53735 | 0.53735 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Other | | 0.02551 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92325 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92325 -198.17151 -198.17151 1.3869762e-05 -0.00020462291 -1.4516031e-06 0.0002476838 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92325 -198.17151 -198.17151 1.3869762e-05 -0.00020462291 -1.4516031e-06 0.0002476838 -198.17151 0 92400 -198.17151 -198.17151 -2.2027209e-05 -3.2163193e-06 -2.1482437e-05 -4.1382869e-05 -198.17151 0 92500 -198.17151 -198.17151 -6.8737162e-08 -6.8008062e-08 -7.0521438e-08 -6.7681987e-08 -198.17151 0 92576 -198.17151 -198.17151 -2.4439854e-10 -4.3690334e-10 -3.3958066e-10 4.3288386e-11 -198.17151 0 Loop time of 4.12109 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509583 -198.171509583 -198.171509583 Force two-norm initial, final = 1.06674e-06 6.63186e-12 Force max component initial, final = 7.94819e-07 1.44455e-12 Final line search alpha, max atom move = 1 1.44455e-12 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.825 | 3.825 | 3.825 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 3.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.01 Other | | 0.1607 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92576 -198.17151 -198.17151 1.3857361e-05 -0.00020444663 -1.5486985e-06 0.00024756741 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92576 -198.17151 -198.17151 1.3857361e-05 -0.00020444663 -1.5486985e-06 0.00024756741 -198.17151 0 92600 -198.17151 -198.17151 -1.4690053e-07 3.8821037e-05 -5.7938242e-05 1.8676503e-05 -198.17151 0 92648 -198.17151 -198.17151 8.0987559e-09 3.0531295e-07 2.5543347e-07 -5.3645015e-07 -198.17151 0 Loop time of 1.1978 on 1 procs for 72 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509556 -198.171509556 -198.171509556 Force two-norm initial, final = 1.06601e-06 4.61433e-09 Force max component initial, final = 7.94446e-07 1.72147e-09 Final line search alpha, max atom move = 0.5 8.60736e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024002 | 0.024002 | 0.024002 | 0.0 | 2.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Other | | 0.1008 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92648 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92648 -198.17151 -198.17151 1.3849513e-05 -0.00020400558 -1.3765434e-06 0.00024693067 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92648 -198.17151 -198.17151 1.3849513e-05 -0.00020400558 -1.3765434e-06 0.00024693067 -198.17151 0 92700 -198.17151 -198.17151 1.5616091e-06 2.2128088e-06 -5.5534136e-07 3.0273597e-06 -198.17151 0 92800 -198.17151 -198.17151 -6.5807867e-08 -1.2731872e-07 5.9410325e-08 -1.295152e-07 -198.17151 0 92849 -198.17151 -198.17151 6.9600757e-08 1.1762397e-07 5.1323932e-08 3.9854367e-08 -198.17151 0 Loop time of 3.31745 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509528 -198.171509528 -198.171509528 Force two-norm initial, final = 1.06366e-06 4.76291e-10 Force max component initial, final = 7.92402e-07 3.77456e-10 Final line search alpha, max atom move = 1 3.77456e-10 Iterations, force evaluations = 201 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0555 | 3.0555 | 3.0555 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 0.92 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.01 Other | | 0.2311 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92849 -198.17151 -198.17151 1.3894767e-05 -0.00020405798 -1.6643953e-06 0.00024740668 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92849 -198.17151 -198.17151 1.3894767e-05 -0.00020405798 -1.6643953e-06 0.00024740668 -198.17151 0 92900 -198.17151 -198.17151 3.6778538e-08 -9.1600814e-08 7.6655871e-08 1.2528056e-07 -198.17151 0 92923 -198.17151 -198.17151 8.0813743e-07 4.1252038e-06 -3.0488906e-06 1.3480991e-06 -198.17151 0 Loop time of 1.22152 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509501 -198.171509501 -198.171509501 Force two-norm initial, final = 1.06486e-06 1.71678e-08 Force max component initial, final = 7.9393e-07 1.32378e-08 Final line search alpha, max atom move = 1 1.32378e-08 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037568 | 0.0037568 | 0.0037568 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Other | | 0.05202 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 92923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92923 -198.17151 -198.17151 1.4617099e-05 -0.00019991511 -4.8482487e-06 0.00024861465 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92923 -198.17151 -198.17151 1.4617099e-05 -0.00019991511 -4.8482487e-06 0.00024861465 -198.17151 0 93000 -198.17151 -198.17151 -4.2571849e-07 1.3814255e-05 -8.3759752e-06 -6.7154353e-06 -198.17151 0 93100 -198.17151 -198.17151 2.1815699e-10 2.037509e-09 -1.4452813e-09 6.2243264e-11 -198.17151 0 93200 -198.17151 -198.17151 3.2935146e-09 -1.0379378e-09 8.3925127e-09 2.5259689e-09 -198.17151 0 93300 -198.17151 -198.17151 3.5379259e-10 4.9732427e-10 2.7506628e-10 2.8898722e-10 -198.17151 0 93373 -198.17151 -198.17151 3.533056e-10 6.2150453e-11 5.7522789e-10 4.2253845e-10 -198.17151 0 Loop time of 7.37517 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509473 -198.171509473 -198.171509473 Force two-norm initial, final = 1.05989e-06 3.14796e-12 Force max component initial, final = 7.97806e-07 1.84591e-12 Final line search alpha, max atom move = 1 1.84591e-12 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9164 | 6.9164 | 6.9164 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083086 | 0.083086 | 0.083086 | 0.0 | 1.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.3746 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 93373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93373 -198.17151 -198.17151 1.3793121e-05 -0.00020390493 -1.8824472e-06 0.00024716674 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93373 -198.17151 -198.17151 1.3793121e-05 -0.00020390493 -1.8824472e-06 0.00024716674 -198.17151 0 93400 -198.17151 -198.17151 6.6463083e-09 1.4173867e-07 7.4296667e-08 -1.9609641e-07 -198.17151 0 93500 -198.17151 -198.17151 6.148739e-09 5.6922495e-09 3.4621259e-09 9.2918417e-09 -198.17151 0 93600 -198.17151 -198.17151 7.1289415e-10 1.1082319e-09 -1.4372948e-09 2.4677454e-09 -198.17151 0 93617 -198.17151 -198.17151 -3.5651394e-09 -4.9190121e-09 -3.5513264e-09 -2.2250797e-09 -198.17151 0 Loop time of 4.02676 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509446 -198.171509446 -198.171509446 Force two-norm initial, final = 1.06398e-06 2.15814e-11 Force max component initial, final = 7.9316e-07 1.57851e-11 Final line search alpha, max atom move = 1 1.57851e-11 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7235 | 3.7235 | 3.7235 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 2.73 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.52 Other | | 0.1723 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 93617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93617 -198.17151 -198.17151 1.3773024e-05 -0.00020377455 -1.9702128e-06 0.00024706384 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93617 -198.17151 -198.17151 1.3773024e-05 -0.00020377455 -1.9702128e-06 0.00024706384 -198.17151 0 93679 -198.17151 -198.17151 -5.3837989e-10 -2.9989925e-08 -1.3230669e-08 4.1605454e-08 -198.17151 0 Loop time of 1.01505 on 1 procs for 62 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509418 -198.171509418 -198.171509418 Force two-norm initial, final = 1.06347e-06 7.55852e-09 Force max component initial, final = 7.9283e-07 1.98435e-09 Final line search alpha, max atom move = 0.5 9.92175e-10 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94105 | 0.94105 | 0.94105 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Other | | 0.05037 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 93679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93679 -198.17151 -198.17151 1.3759835e-05 -0.00020366435 -2.0635458e-06 0.0002470074 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93679 -198.17151 -198.17151 1.3759835e-05 -0.00020366435 -2.0635458e-06 0.0002470074 -198.17151 0 93700 -198.17151 -198.17151 -3.7497498e-05 -1.2793665e-05 -2.0577055e-05 -7.9121773e-05 -198.17151 0 93800 -198.17151 -198.17151 -6.7408086e-07 5.5996193e-08 -6.9607936e-07 -1.3821594e-06 -198.17151 0 93900 -198.17151 -198.17151 -6.9542834e-07 -3.9039319e-07 -6.4221879e-07 -1.053673e-06 -198.17151 0 93990 -198.17151 -198.17151 -1.1707473e-09 9.2264644e-09 8.5515344e-10 -1.359386e-08 -198.17151 0 Loop time of 5.0556 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509391 -198.171509391 -198.171509391 Force two-norm initial, final = 1.06316e-06 8.07466e-11 Force max component initial, final = 7.92649e-07 4.36228e-11 Final line search alpha, max atom move = 1 4.36228e-11 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6941 | 4.6941 | 4.6941 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076567 | 0.076567 | 0.076567 | 0.0 | 1.51 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.01 Other | | 0.2842 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 93990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93990 -198.17151 -198.17151 1.3742954e-05 -0.00020348986 -2.1331907e-06 0.00024685191 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93990 -198.17151 -198.17151 1.3742954e-05 -0.00020348986 -2.1331907e-06 0.00024685191 -198.17151 0 94000 -198.17151 -198.17151 -3.3416837e-08 -1.9655316e-08 -1.362974e-08 -6.6965453e-08 -198.17151 0 94037 -198.17151 -198.17151 6.4814929e-07 5.0125871e-07 5.7752704e-07 8.6566213e-07 -198.17151 0 Loop time of 0.777478 on 1 procs for 47 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509364 -198.171509364 -198.171509364 Force two-norm initial, final = 1.0624e-06 1.37417e-08 Force max component initial, final = 7.9215e-07 3.16986e-09 Final line search alpha, max atom move = 1 3.16986e-09 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76767 | 0.76767 | 0.76767 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Other | | 0.007302 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94037 -198.17151 -198.17151 1.4376096e-05 -0.00020286249 -1.6400961e-06 0.00024763088 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94037 -198.17151 -198.17151 1.4376096e-05 -0.00020286249 -1.6400961e-06 0.00024763088 -198.17151 0 94072 -198.17151 -198.17151 1.8174006e-09 -6.1687791e-07 -4.7190653e-07 1.0942366e-06 -198.17151 0 Loop time of 0.585531 on 1 procs for 35 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509337 -198.171509337 -198.171509337 Force two-norm initial, final = 1.0631e-06 2.08006e-08 Force max component initial, final = 7.94649e-07 8.31396e-09 Final line search alpha, max atom move = 0.5 4.15698e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53748 | 0.53748 | 0.53748 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Other | | 0.02581 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94072 -198.17151 -198.17151 1.371356e-05 -0.00020384531 -2.7732127e-06 0.0002477592 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94072 -198.17151 -198.17151 1.371356e-05 -0.00020384531 -2.7732127e-06 0.0002477592 -198.17151 0 94100 -198.17151 -198.17151 1.8866042e-07 -3.4888262e-05 -2.8269994e-05 6.3724237e-05 -198.17151 0 94141 -198.17151 -198.17151 2.2682249e-09 1.0138985e-06 -1.1064638e-06 9.9369947e-08 -198.17151 0 Loop time of 1.1497 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509309 -198.171509309 -198.171509309 Force two-norm initial, final = 1.06548e-06 6.52667e-09 Force max component initial, final = 7.95061e-07 3.55065e-09 Final line search alpha, max atom move = 0.5 1.77533e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023799 | 0.023799 | 0.023799 | 0.0 | 2.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Other | | 0.08811 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94141 -198.17151 -198.17151 1.3697809e-05 -0.00020207921 -3.4914698e-06 0.00024666411 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94141 -198.17151 -198.17151 1.3697809e-05 -0.00020207921 -3.4914698e-06 0.00024666411 -198.17151 0 94181 -198.17151 -198.17151 1.3963295e-08 -2.9180141e-08 3.1901159e-08 3.9168867e-08 -198.17151 0 Loop time of 0.679284 on 1 procs for 40 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 = -198.171509282 -198.171509282 -198.171509282 Force two-norm initial, final = 1.05928e-06 1.45994e-08 Force max component initial, final = 7.91547e-07 4.22938e-09 Final line search alpha, max atom move = 0.5 2.11469e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65061 | 0.65061 | 0.65061 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Other | | 0.006137 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94181 -198.17151 -198.17151 1.3693294e-05 -0.00020298699 -2.4367528e-06 0.00024650362 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94181 -198.17151 -198.17151 1.3693294e-05 -0.00020298699 -2.4367528e-06 0.00024650362 -198.17151 0 94200 -198.17151 -198.17151 -3.1851724e-06 -2.4173705e-06 -2.4000383e-05 1.6862236e-05 -198.17151 0 94248 -198.17151 -198.17151 -1.0412478e-09 1.6105993e-07 -3.3148803e-08 -1.3103487e-07 -198.17151 0 Loop time of 1.10531 on 1 procs for 67 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509255 -198.171509255 -198.171509255 Force two-norm initial, final = 1.06067e-06 9.02924e-09 Force max component initial, final = 7.91032e-07 2.39794e-09 Final line search alpha, max atom move = 0.5 1.19897e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Other | | 0.02644 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94248 -198.17151 -198.17151 1.3662071e-05 -0.00020266146 -2.585446e-06 0.00024623312 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94248 -198.17151 -198.17151 1.3662071e-05 -0.00020266146 -2.585446e-06 0.00024623312 -198.17151 0 94287 -198.17151 -198.17151 6.0137454e-08 7.7261792e-08 8.1115803e-08 2.2034768e-08 -198.17151 0 Loop time of 0.656712 on 1 procs for 39 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509228 -198.171509228 -198.171509228 Force two-norm initial, final = 1.05931e-06 1.49643e-08 Force max component initial, final = 7.90164e-07 4.43816e-09 Final line search alpha, max atom move = 0.5 2.21908e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60799 | 0.60799 | 0.60799 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042578 | 0.042578 | 0.042578 | 0.0 | 6.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Other | | 0.006069 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94287 -198.17151 -198.17151 1.3707035e-05 -0.00020260998 -2.5548535e-06 0.00024628593 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94287 -198.17151 -198.17151 1.3707035e-05 -0.00020260998 -2.5548535e-06 0.00024628593 -198.17151 0 94300 -198.17151 -198.17151 -1.3029843e-07 -4.5800872e-06 2.6621677e-06 1.5270242e-06 -198.17151 0 94400 -198.17151 -198.17151 5.2702474e-09 -2.8362107e-08 7.5087259e-08 -3.0914409e-08 -198.17151 0 94476 -198.17151 -198.17151 -1.1308227e-09 4.913435e-10 -1.35546e-08 9.6707884e-09 -198.17151 0 Loop time of 3.08469 on 1 procs for 189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509201 -198.171509201 -198.171509201 Force two-norm initial, final = 1.0594e-06 5.44876e-11 Force max component initial, final = 7.90333e-07 4.34968e-11 Final line search alpha, max atom move = 1 4.34968e-11 Iterations, force evaluations = 189 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8425 | 2.8425 | 2.8425 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050054 | 0.050054 | 0.050054 | 0.0 | 1.62 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.01 Other | | 0.1917 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94476 -198.17151 -198.17151 1.3629559e-05 -0.00020255141 -2.7331775e-06 0.00024617326 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94476 -198.17151 -198.17151 1.3629559e-05 -0.00020255141 -2.7331775e-06 0.00024617326 -198.17151 0 94485 -198.17151 -198.17151 6.9463439e-08 -2.6500297e-07 4.5673086e-06 -4.0939154e-06 -198.17151 0 Loop time of 0.165229 on 1 procs for 9 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 = -198.171509174 -198.171509174 -198.171509174 Force two-norm initial, final = 1.05892e-06 5.81993e-08 Force max component initial, final = 7.89972e-07 2.28781e-08 Final line search alpha, max atom move = 1 2.28781e-08 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14292 | 0.14292 | 0.14292 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Other | | 0.02181 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94485 -198.17151 -198.17151 1.368394e-05 -0.0002026816 1.7640201e-06 0.0002419694 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94485 -198.17151 -198.17151 1.368394e-05 -0.0002026816 1.7640201e-06 0.0002419694 -198.17151 0 94500 -198.17151 -198.17151 -1.2916071e-07 -2.7478218e-07 -1.1170371e-07 -9.9624522e-10 -198.17151 0 94514 -198.17151 -198.17151 1.5044308e-07 -1.8163585e-05 2.1854356e-05 -3.2394414e-06 -198.17151 0 Loop time of 0.473036 on 1 procs for 29 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509147 -198.171509147 -198.171509147 Force two-norm initial, final = 1.05051e-06 9.66743e-08 Force max component initial, final = 7.76482e-07 7.01308e-08 Final line search alpha, max atom move = 1 7.01308e-08 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41009 | 0.41009 | 0.41009 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Other | | 0.06142 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94514 -198.17151 -198.17151 1.3748706e-05 -0.00022044488 1.8967409e-05 0.00024272359 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94514 -198.17151 -198.17151 1.3748706e-05 -0.00022044488 1.8967409e-05 0.00024272359 -198.17151 0 94600 -198.17151 -198.17151 1.1540698e-08 3.5446213e-08 -6.735251e-08 6.6528391e-08 -198.17151 0 94700 -198.17151 -198.17151 -1.5497458e-08 -2.6169173e-08 -8.6498998e-09 -1.16733e-08 -198.17151 0 94703 -198.17151 -198.17151 5.2567368e-09 7.0987455e-09 4.4914681e-09 4.1799967e-09 -198.17151 0 Loop time of 3.14378 on 1 procs for 189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150912 -198.17150912 -198.17150912 Force two-norm initial, final = 1.08925e-06 3.05453e-11 Force max component initial, final = 7.78902e-07 2.27799e-11 Final line search alpha, max atom move = 1 2.27799e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9218 | 2.9218 | 2.9218 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070415 | 0.070415 | 0.070415 | 0.0 | 2.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Other | | 0.1511 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 94703 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94703 -198.17151 -198.17151 1.3587341e-05 -0.00020213882 -2.9661086e-06 0.00024586695 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94703 -198.17151 -198.17151 1.3587341e-05 -0.00020213882 -2.9661086e-06 0.00024586695 -198.17151 0 94800 -198.17151 -198.17151 -1.4592436e-08 -1.0153329e-08 -1.1532069e-08 -2.2091911e-08 -198.17151 0 94900 -198.17151 -198.17151 -4.5985453e-10 -1.5112633e-09 -1.5445744e-09 1.6762742e-09 -198.17151 0 95000 -198.17151 -198.17151 -4.4401134e-10 -8.257744e-10 3.1401071e-10 -8.2027032e-10 -198.17151 0 95011 -198.17151 -198.17151 3.4874405e-10 3.8660002e-10 4.8295314e-10 1.76679e-10 -198.17151 0 Loop time of 5.06391 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509093 -198.171509093 -198.171509093 Force two-norm initial, final = 1.05737e-06 2.66642e-12 Force max component initial, final = 7.88989e-07 1.5498e-12 Final line search alpha, max atom move = 1 1.5498e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6871 | 4.6871 | 4.6871 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076332 | 0.076332 | 0.076332 | 0.0 | 1.51 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Other | | 0.2997 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 95011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95011 -198.17151 -198.17151 1.3566201e-05 -0.00020201027 -3.0538141e-06 0.00024576269 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95011 -198.17151 -198.17151 1.3566201e-05 -0.00020201027 -3.0538141e-06 0.00024576269 -198.17151 0 95100 -198.17151 -198.17151 -3.3318714e-07 4.6817405e-07 7.3940003e-07 -2.2071355e-06 -198.17151 0 95200 -198.17151 -198.17151 -1.3337387e-08 -6.4302259e-08 1.7369347e-08 6.9207509e-09 -198.17151 0 95300 -198.17151 -198.17151 -1.6110896e-08 8.9220575e-08 -1.0456481e-07 -3.298845e-08 -198.17151 0 95400 -198.17151 -198.17151 2.852825e-09 3.4759554e-09 1.4186232e-09 3.6638963e-09 -198.17151 0 95500 -198.17151 -198.17151 4.6279337e-09 1.1031213e-09 6.7094824e-09 6.0711975e-09 -198.17151 0 95545 -198.17151 -198.17151 1.1760829e-09 8.0534695e-10 1.3697997e-09 1.3531022e-09 -198.17151 0 Loop time of 8.76621 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509067 -198.171509067 -198.171509067 Force two-norm initial, final = 1.05687e-06 6.76009e-12 Force max component initial, final = 7.88654e-07 4.3957e-12 Final line search alpha, max atom move = 1 4.3957e-12 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2813 | 8.2813 | 8.2813 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 1.70 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.017331 | 0.017331 | 0.017331 | 0.0 | 0.20 Other | | 0.3187 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 95545 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95545 -198.17151 -198.17151 1.3550835e-05 -0.00020187452 -3.1365686e-06 0.00024566359 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95545 -198.17151 -198.17151 1.3550835e-05 -0.00020187452 -3.1365686e-06 0.00024566359 -198.17151 0 95600 -198.17151 -198.17151 7.0979079e-06 6.9087955e-06 7.2030945e-06 7.1818336e-06 -198.17151 0 95700 -198.17151 -198.17151 -1.0341412e-08 -1.2988869e-08 -1.3725925e-08 -4.3094427e-09 -198.17151 0 95800 -198.17151 -198.17151 -1.3415721e-09 -2.2338309e-09 -2.1619599e-09 3.7107468e-10 -198.17151 0 95900 -198.17151 -198.17151 2.5991989e-10 4.5283039e-10 3.6156116e-10 -3.4631884e-11 -198.17151 0 95978 -198.17151 -198.17151 6.1260152e-12 1.2649637e-10 -6.074275e-11 -4.7375572e-11 -198.17151 0 Loop time of 7.12244 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150904 -198.17150904 -198.17150904 Force two-norm initial, final = 1.05636e-06 7.69091e-13 Force max component initial, final = 7.88336e-07 4.05928e-13 Final line search alpha, max atom move = 1 4.05928e-13 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6618 | 6.6618 | 6.6618 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 2.14 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.01 Other | | 0.3073 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 95978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95978 -198.17151 -198.17151 1.3533448e-05 -0.00020173993 -3.2216458e-06 0.00024556192 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95978 -198.17151 -198.17151 1.3533448e-05 -0.00020173993 -3.2216458e-06 0.00024556192 -198.17151 0 96000 -198.17151 -198.17151 3.3091678e-07 -5.7742652e-07 2.7741073e-08 1.5424358e-06 -198.17151 0 96048 -198.17151 -198.17151 -3.7768938e-08 4.9592774e-07 -5.8650827e-07 -2.2726282e-08 -198.17151 0 Loop time of 1.14929 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509013 -198.171509013 -198.171509013 Force two-norm initial, final = 1.05585e-06 4.73729e-09 Force max component initial, final = 7.8801e-07 1.88211e-09 Final line search alpha, max atom move = 0.5 9.41055e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 2.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Other | | 0.05148 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96048 -198.17151 -198.17151 1.3479452e-05 -0.00020110884 -3.8917854e-06 0.00024543899 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96048 -198.17151 -198.17151 1.3479452e-05 -0.00020110884 -3.8917854e-06 0.00024543899 -198.17151 0 96088 -198.17151 -198.17151 7.1896617e-09 2.8391199e-08 2.9471177e-08 -3.6293391e-08 -198.17151 0 Loop time of 0.659606 on 1 procs for 40 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 = -198.171508986 -198.171508986 -198.171508986 Force two-norm initial, final = 1.05436e-06 1.54814e-08 Force max component initial, final = 7.87616e-07 4.4097e-09 Final line search alpha, max atom move = 0.5 2.20485e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61072 | 0.61072 | 0.61072 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.04681 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96088 -198.17151 -198.17151 1.350824e-05 -0.00020144099 -3.3594242e-06 0.00024532514 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96088 -198.17151 -198.17151 1.350824e-05 -0.00020144099 -3.3594242e-06 0.00024532514 -198.17151 0 96100 -198.17151 -198.17151 1.4193716e-06 -1.026966e-05 1.5840024e-06 1.2943772e-05 -198.17151 0 96158 -198.17151 -198.17151 -1.1770765e-09 1.6407293e-07 1.6022726e-07 -3.2783143e-07 -198.17151 0 Loop time of 1.15516 on 1 procs for 70 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 = -198.17150896 -198.17150896 -198.17150896 Force two-norm initial, final = 1.05484e-06 4.57052e-09 Force max component initial, final = 7.8725e-07 1.28889e-09 Final line search alpha, max atom move = 0.5 6.44443e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 2.06 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Other | | 0.06776 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96158 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96158 -198.17151 -198.17151 1.3483654e-05 -0.00020117001 -3.3123326e-06 0.0002449333 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96158 -198.17151 -198.17151 1.3483654e-05 -0.00020117001 -3.3123326e-06 0.0002449333 -198.17151 0 96200 -198.17151 -198.17151 1.8359182e-05 3.1768735e-06 3.4515835e-05 1.7384837e-05 -198.17151 0 96300 -198.17151 -198.17151 4.3192207e-07 1.4894159e-06 -4.0132035e-07 2.0767066e-07 -198.17151 0 96400 -198.17151 -198.17151 7.1010816e-08 3.5137628e-08 1.1788698e-07 6.0007838e-08 -198.17151 0 96420 -198.17151 -198.17151 8.7411003e-08 1.2974006e-07 3.9790273e-08 9.2702677e-08 -198.17151 0 Loop time of 4.30534 on 1 procs for 262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508933 -198.171508933 -198.171508933 Force two-norm initial, final = 1.05329e-06 6.58115e-10 Force max component initial, final = 7.85993e-07 4.16337e-10 Final line search alpha, max atom move = 1 4.16337e-10 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.954 | 3.954 | 3.954 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090435 | 0.090435 | 0.090435 | 0.0 | 2.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.01 Other | | 0.2603 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96420 -198.17151 -198.17151 1.3556023e-05 -0.00020106906 -3.5164637e-06 0.00024525359 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96420 -198.17151 -198.17151 1.3556023e-05 -0.00020106906 -3.5164637e-06 0.00024525359 -198.17151 0 96482 -198.17151 -198.17151 2.5702104e-06 2.5721783e-06 2.6042627e-06 2.5341901e-06 -198.17151 0 Loop time of 1.01351 on 1 procs for 62 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508907 -198.171508907 -198.171508907 Force two-norm initial, final = 1.0538e-06 1.61305e-08 Force max component initial, final = 7.87021e-07 8.3571e-09 Final line search alpha, max atom move = 1 8.3571e-09 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93913 | 0.93913 | 0.93913 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030503 | 0.0030503 | 0.0030503 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Other | | 0.07117 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96482 -198.17151 -198.17151 1.6022616e-05 -0.00019849128 -1.0356697e-06 0.0002475948 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96482 -198.17151 -198.17151 1.6022616e-05 -0.00019849128 -1.0356697e-06 0.0002475948 -198.17151 0 96500 -198.17151 -198.17151 -3.5747134e-06 4.0659384e-05 3.6104068e-05 -8.7487592e-05 -198.17151 0 96600 -198.17151 -198.17151 3.6491427e-09 7.2395379e-10 8.3351729e-10 9.389957e-09 -198.17151 0 96700 -198.17151 -198.17151 -4.5776619e-10 5.1006516e-09 -3.2343766e-09 -3.2395736e-09 -198.17151 0 96723 -198.17151 -198.17151 -1.1364837e-09 -1.4833109e-09 -1.1556761e-09 -7.704639e-10 -198.17151 0 Loop time of 3.93295 on 1 procs for 241 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150888 -198.17150888 -198.17150888 Force two-norm initial, final = 1.0544e-06 6.78462e-12 Force max component initial, final = 7.94534e-07 4.75996e-12 Final line search alpha, max atom move = 1 4.75996e-12 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.643 | 3.643 | 3.643 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048596 | 0.048596 | 0.048596 | 0.0 | 1.24 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.01 Other | | 0.2407 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96723 -198.17151 -198.17151 1.3435043e-05 -0.00020092966 -3.7247389e-06 0.00024495953 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96723 -198.17151 -198.17151 1.3435043e-05 -0.00020092966 -3.7247389e-06 0.00024495953 -198.17151 0 96791 -198.17151 -198.17151 7.6213358e-08 2.5921326e-07 -1.3392524e-07 1.0335206e-07 -198.17151 0 Loop time of 1.12974 on 1 procs for 68 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508854 -198.171508854 -198.171508854 Force two-norm initial, final = 1.05281e-06 7.67304e-09 Force max component initial, final = 7.86077e-07 1.9873e-09 Final line search alpha, max atom move = 0.5 9.93652e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023802 | 0.023802 | 0.023802 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Other | | 0.04716 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96791 -198.17151 -198.17151 1.3496202e-05 -0.00020053362 -3.9411908e-06 0.00024496342 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96791 -198.17151 -198.17151 1.3496202e-05 -0.00020053362 -3.9411908e-06 0.00024496342 -198.17151 0 96800 -198.17151 -198.17151 7.6208159e-08 -1.7118131e-06 4.6432975e-06 -2.7028599e-06 -198.17151 0 96900 -198.17151 -198.17151 -1.6678724e-09 -3.2975726e-09 -3.6818407e-09 1.9757962e-09 -198.17151 0 96942 -198.17151 -198.17151 1.0369825e-08 -5.3217788e-09 1.9444589e-08 1.6986665e-08 -198.17151 0 Loop time of 2.46871 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 = -198.171508827 -198.171508827 -198.171508827 Force two-norm initial, final = 1.05195e-06 8.74122e-11 Force max component initial, final = 7.86089e-07 6.23978e-11 Final line search alpha, max atom move = 1 6.23978e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2869 | 2.2869 | 2.2869 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044147 | 0.044147 | 0.044147 | 0.0 | 1.79 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Other | | 0.1373 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96942 -198.17151 -198.17151 1.341415e-05 -0.00020066286 -3.8714645e-06 0.00024477677 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96942 -198.17151 -198.17151 1.341415e-05 -0.00020066286 -3.8714645e-06 0.00024477677 -198.17151 0 96982 -198.17151 -198.17151 -2.2232691e-08 -1.167311e-07 -3.8524726e-08 8.8557755e-08 -198.17151 0 Loop time of 0.660135 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508801 -198.171508801 -198.171508801 Force two-norm initial, final = 1.05185e-06 1.37583e-08 Force max component initial, final = 7.8549e-07 3.93993e-09 Final line search alpha, max atom move = 0.5 1.96997e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61099 | 0.61099 | 0.61099 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Other | | 0.047 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 96982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96982 -198.17151 -198.17151 1.3365339e-05 -0.000200639 -4.0131064e-06 0.00024474813 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96982 -198.17151 -198.17151 1.3365339e-05 -0.000200639 -4.0131064e-06 0.00024474813 -198.17151 0 97000 -198.17151 -198.17151 1.2787364e-06 -2.8022655e-05 -5.8319964e-06 3.7690861e-05 -198.17151 0 97039 -198.17151 -198.17151 1.5033115e-07 1.4859506e-06 -3.306388e-06 2.2714309e-06 -198.17151 0 Loop time of 0.942934 on 1 procs for 57 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508774 -198.171508774 -198.171508774 Force two-norm initial, final = 1.05183e-06 1.83624e-08 Force max component initial, final = 7.85399e-07 1.06102e-08 Final line search alpha, max atom move = 1 1.06102e-08 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83322 | 0.83322 | 0.83322 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 2.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Other | | 0.09049 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 97039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97039 -198.17151 -198.17151 1.352169e-05 -0.00019890101 -7.3646489e-06 0.00024683073 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97039 -198.17151 -198.17151 1.352169e-05 -0.00019890101 -7.3646489e-06 0.00024683073 -198.17151 0 97100 -198.17151 -198.17151 6.1031479e-06 6.3272437e-06 6.3483636e-06 5.6338362e-06 -198.17151 0 97200 -198.17151 -198.17151 1.0898415e-06 9.5302751e-07 1.1585369e-06 1.1579601e-06 -198.17151 0 97233 -198.17151 -198.17151 -8.1837031e-08 -1.0924725e-07 -9.8091792e-08 -3.817205e-08 -198.17151 0 Loop time of 3.1739 on 1 procs for 194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508748 -198.171508748 -198.171508748 Force two-norm initial, final = 1.05362e-06 9.05005e-10 Force max component initial, final = 7.92082e-07 3.50575e-10 Final line search alpha, max atom move = 1 3.50575e-10 Iterations, force evaluations = 194 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8612 | 2.8612 | 2.8612 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06671 | 0.06671 | 0.06671 | 0.0 | 2.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.01 Other | | 0.2455 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 97233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97233 -198.17151 -198.17151 1.327331e-05 -0.00020036092 -4.2399701e-06 0.00024442082 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97233 -198.17151 -198.17151 1.327331e-05 -0.00020036092 -4.2399701e-06 0.00024442082 -198.17151 0 97300 -198.17151 -198.17151 -4.142187e-08 2.6367892e-06 -2.7846516e-06 2.3596805e-08 -198.17151 0 97400 -198.17151 -198.17151 1.7164313e-09 1.1705291e-09 1.893266e-10 3.7894382e-09 -198.17151 0 97500 -198.17151 -198.17151 -3.517001e-09 1.4202537e-09 -1.9980108e-09 -9.973246e-09 -198.17151 0 97600 -198.17151 -198.17151 -4.6892441e-10 -2.8893354e-09 2.9173397e-10 1.1908282e-09 -198.17151 0 97619 -198.17151 -198.17151 4.8791836e-10 1.9254115e-10 1.0627057e-09 2.0850825e-10 -198.17151 0 Loop time of 6.39278 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508722 -198.171508722 -198.171508722 Force two-norm initial, final = 1.05038e-06 3.66472e-12 Force max component initial, final = 7.84348e-07 3.41023e-12 Final line search alpha, max atom move = 1 3.41023e-12 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9828 | 5.9828 | 5.9828 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 0.87 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.3532 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 97619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97619 -198.17151 -198.17151 1.3339418e-05 -0.00020011618 -4.2244788e-06 0.00024435892 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97619 -198.17151 -198.17151 1.3339418e-05 -0.00020011618 -4.2244788e-06 0.00024435892 -198.17151 0 97685 -198.17151 -198.17151 1.7218863e-08 -2.3472266e-08 1.02073e-08 6.4921554e-08 -198.17151 0 Loop time of 1.09933 on 1 procs for 66 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 = -198.171508696 -198.171508696 -198.171508696 Force two-norm initial, final = 1.04978e-06 7.59922e-09 Force max component initial, final = 7.8415e-07 2.02365e-09 Final line search alpha, max atom move = 0.5 1.01182e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032756 | 0.0032756 | 0.0032756 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Other | | 0.05093 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 97685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97685 -198.17151 -198.17151 1.3339943e-05 -0.00020000448 -4.2990342e-06 0.00024432334 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97685 -198.17151 -198.17151 1.3339943e-05 -0.00020000448 -4.2990342e-06 0.00024432334 -198.17151 0 97700 -198.17151 -198.17151 2.0654655e-07 2.2343443e-07 8.8813329e-08 3.0739188e-07 -198.17151 0 97800 -198.17151 -198.17151 -2.081942e-06 6.4478555e-07 -4.4116507e-06 -2.4789607e-06 -198.17151 0 97900 -198.17151 -198.17151 -2.0997658e-06 4.3406951e-07 -6.7590471e-06 2.5680332e-08 -198.17151 0 97951 -198.17151 -198.17151 1.7747238e-06 3.6110198e-06 2.5138166e-07 1.4617699e-06 -198.17151 0 Loop time of 4.37471 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508669 -198.171508669 -198.171508669 Force two-norm initial, final = 1.04947e-06 1.39286e-08 Force max component initial, final = 7.84035e-07 1.15878e-08 Final line search alpha, max atom move = 1 1.15878e-08 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0141 | 4.0141 | 4.0141 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070279 | 0.070279 | 0.070279 | 0.0 | 1.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.01 Other | | 0.2897 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 97951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97951 -198.17151 -198.17151 1.508127e-05 -0.00019623467 -4.1414838e-06 0.00024561997 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97951 -198.17151 -198.17151 1.508127e-05 -0.00019623467 -4.1414838e-06 0.00024561997 -198.17151 0 98000 -198.17151 -198.17151 -2.4030317e-08 -1.3000752e-07 3.9503476e-09 5.3966221e-08 -198.17151 0 98045 -198.17151 -198.17151 -5.666538e-10 -6.0476419e-08 -6.6836983e-08 1.2561344e-07 -198.17151 0 Loop time of 1.55152 on 1 procs for 94 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 = -198.171508643 -198.171508643 -198.171508643 Force two-norm initial, final = 1.04492e-06 4.97057e-10 Force max component initial, final = 7.88196e-07 4.03094e-10 Final line search alpha, max atom move = 1 4.03094e-10 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 1.62 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Other | | 0.1366 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98045 -198.17151 -198.17151 1.328975e-05 -0.00019977087 -4.5433741e-06 0.0002441835 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98045 -198.17151 -198.17151 1.328975e-05 -0.00019977087 -4.5433741e-06 0.0002441835 -198.17151 0 98100 -198.17151 -198.17151 4.7589442e-06 8.2867508e-07 5.5772833e-06 7.8708742e-06 -198.17151 0 98113 -198.17151 -198.17151 -2.2146072e-09 3.3779905e-08 -1.2633093e-09 -3.9160418e-08 -198.17151 0 Loop time of 1.1238 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508617 -198.171508617 -198.171508617 Force two-norm initial, final = 1.04868e-06 7.60247e-09 Force max component initial, final = 7.83587e-07 2.0177e-09 Final line search alpha, max atom move = 0.5 1.00885e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034096 | 0.0034096 | 0.0034096 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Other | | 0.06748 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98113 -198.17151 -198.17151 1.3271903e-05 -0.00019954129 -4.5614486e-06 0.00024391844 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98113 -198.17151 -198.17151 1.3271903e-05 -0.00019954129 -4.5614486e-06 0.00024391844 -198.17151 0 98153 -198.17151 -198.17151 9.7936047e-08 1.5169127e-07 9.3997062e-08 4.8119806e-08 -198.17151 0 Loop time of 0.658884 on 1 procs for 40 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508591 -198.171508591 -198.171508591 Force two-norm initial, final = 1.04762e-06 1.58183e-08 Force max component initial, final = 7.82736e-07 4.64184e-09 Final line search alpha, max atom move = 0.5 2.32092e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65059 | 0.65059 | 0.65059 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.006173 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98153 -198.17151 -198.17151 1.3355847e-05 -0.00019928809 -4.5498449e-06 0.00024390548 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98153 -198.17151 -198.17151 1.3355847e-05 -0.00019928809 -4.5498449e-06 0.00024390548 -198.17151 0 98200 -198.17151 -198.17151 -4.5930212e-06 4.2495958e-06 -1.0331115e-06 -1.6995548e-05 -198.17151 0 98300 -198.17151 -198.17151 -5.5961511e-10 1.3164276e-08 1.6862284e-08 -3.1705405e-08 -198.17151 0 98396 -198.17151 -198.17151 1.3660083e-10 -1.5603546e-09 -1.1964104e-11 1.9821212e-09 -198.17151 0 Loop time of 3.94533 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508565 -198.171508565 -198.171508565 Force two-norm initial, final = 1.04717e-06 8.18274e-12 Force max component initial, final = 7.82695e-07 6.36064e-12 Final line search alpha, max atom move = 1 6.36064e-12 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6963 | 3.6963 | 3.6963 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 0.82 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.01 Other | | 0.2163 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98396 -198.17151 -198.17151 1.324184e-05 -0.00019930603 -4.7275426e-06 0.00024375909 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98396 -198.17151 -198.17151 1.324184e-05 -0.00019930603 -4.7275426e-06 0.00024375909 -198.17151 0 98400 -198.17151 -198.17151 7.1533611e-08 -1.2559271e-07 3.7787444e-07 -3.7680895e-08 -198.17151 0 98444 -198.17151 -198.17151 -1.6788905e-06 3.3853516e-07 -3.8004656e-06 -1.574741e-06 -198.17151 0 Loop time of 0.778207 on 1 procs for 48 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508539 -198.171508539 -198.171508539 Force two-norm initial, final = 1.04675e-06 1.86981e-08 Force max component initial, final = 7.82225e-07 1.21957e-08 Final line search alpha, max atom move = 1 1.21957e-08 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7277 | 0.7277 | 0.7277 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023601 | 0.0023601 | 0.0023601 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Other | | 0.04803 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98444 -198.17151 -198.17151 1.1546589e-05 -0.00019883061 -8.6116637e-06 0.00024208204 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98444 -198.17151 -198.17151 1.1546589e-05 -0.00019883061 -8.6116637e-06 0.00024208204 -198.17151 0 98500 -198.17151 -198.17151 1.466195e-07 2.2279456e-05 -1.9902939e-05 -1.9366586e-06 -198.17151 0 98513 -198.17151 -198.17151 -4.6832712e-08 -1.3351378e-07 1.5619962e-07 -1.6318399e-07 -198.17151 0 Loop time of 1.14887 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508513 -198.171508513 -198.171508513 Force two-norm initial, final = 1.04213e-06 3.22421e-09 Force max component initial, final = 7.76843e-07 8.28029e-10 Final line search alpha, max atom move = 0.5 4.14015e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034821 | 0.0034821 | 0.0034821 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Other | | 0.129 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98513 -198.17151 -198.17151 1.3162446e-05 -0.00019916735 -4.7386839e-06 0.00024339337 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98513 -198.17151 -198.17151 1.3162446e-05 -0.00019916735 -4.7386839e-06 0.00024339337 -198.17151 0 98584 -198.17151 -198.17151 -2.9692458e-07 -3.0382085e-07 -2.8589777e-07 -3.0105513e-07 -198.17151 0 Loop time of 1.19816 on 1 procs for 71 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508487 -198.171508487 -198.171508487 Force two-norm initial, final = 1.04564e-06 3.76861e-09 Force max component initial, final = 7.81051e-07 9.8176e-10 Final line search alpha, max atom move = 0.5 4.9088e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019945 | 0.019945 | 0.019945 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Other | | 0.08847 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98584 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98584 -198.17151 -198.17151 1.2896131e-05 -0.00019920238 -5.264429e-06 0.0002431552 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98584 -198.17151 -198.17151 1.2896131e-05 -0.00019920238 -5.264429e-06 0.0002431552 -198.17151 0 98600 -198.17151 -198.17151 3.3691208e-05 3.0591789e-05 2.4165887e-05 4.6315947e-05 -198.17151 0 98700 -198.17151 -198.17151 8.2318785e-11 -9.6299363e-11 -6.6160005e-10 1.0048558e-09 -198.17151 0 98800 -198.17151 -198.17151 -7.088393e-11 -9.6798318e-11 1.1737147e-09 -1.2895682e-09 -198.17151 0 98844 -198.17151 -198.17151 3.1482015e-09 2.970479e-10 6.6614886e-09 2.486068e-09 -198.17151 0 Loop time of 4.27987 on 1 procs for 260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508461 -198.171508461 -198.171508461 Force two-norm initial, final = 1.04519e-06 2.37526e-11 Force max component initial, final = 7.80287e-07 2.13768e-11 Final line search alpha, max atom move = 1 2.13768e-11 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.961 | 3.961 | 3.961 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086351 | 0.086351 | 0.086351 | 0.0 | 2.02 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Other | | 0.2319 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 98844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98844 -198.17151 -198.17151 1.318002e-05 -0.00019876292 -5.0555103e-06 0.00024335848 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98844 -198.17151 -198.17151 1.318002e-05 -0.00019876292 -5.0555103e-06 0.00024335848 -198.17151 0 98900 -198.17151 -198.17151 -5.8356177e-06 1.2184332e-05 9.2720935e-06 -3.8963279e-05 -198.17151 0 99000 -198.17151 -198.17151 2.2502976e-09 3.2945239e-09 1.1594494e-09 2.2969196e-09 -198.17151 0 99048 -198.17151 -198.17151 1.5559889e-10 2.1145471e-10 3.4074344e-10 -8.5401484e-11 -198.17151 0 Loop time of 3.35623 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508436 -198.171508436 -198.171508436 Force two-norm initial, final = 1.04473e-06 4.53973e-12 Force max component initial, final = 7.80939e-07 1.09345e-12 Final line search alpha, max atom move = 1 1.09345e-12 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1064 | 3.1064 | 3.1064 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 1.52 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.01 Other | | 0.1984 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99048 -198.17151 -198.17151 1.3160811e-05 -0.00019862774 -5.1454813e-06 0.00024325565 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99048 -198.17151 -198.17151 1.3160811e-05 -0.00019862774 -5.1454813e-06 0.00024325565 -198.17151 0 99100 -198.17151 -198.17151 2.1933337e-07 2.6749587e-05 -2.9790189e-05 3.698602e-06 -198.17151 0 99145 -198.17151 -198.17151 -1.7715783e-10 2.9564898e-09 -5.8709793e-09 2.383016e-09 -198.17151 0 Loop time of 1.59945 on 1 procs for 97 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150841 -198.17150841 -198.17150841 Force two-norm initial, final = 1.04422e-06 2.75449e-11 Force max component initial, final = 7.80609e-07 1.884e-11 Final line search alpha, max atom move = 1 1.884e-11 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061687 | 0.061687 | 0.061687 | 0.0 | 3.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Other | | 0.07604 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99145 -198.17151 -198.17151 1.3144242e-05 -0.0001984897 -5.2353961e-06 0.00024315782 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99145 -198.17151 -198.17151 1.3144242e-05 -0.0001984897 -5.2353961e-06 0.00024315782 -198.17151 0 99200 -198.17151 -198.17151 -9.2522374e-07 -4.5615258e-06 2.9628237e-06 -1.1769691e-06 -198.17151 0 99300 -198.17151 -198.17151 -5.2951302e-09 -1.0496076e-09 -1.4471117e-08 -3.6466577e-10 -198.17151 0 99365 -198.17151 -198.17151 4.5414362e-10 -6.5581149e-10 1.2943148e-09 7.2392757e-10 -198.17151 0 Loop time of 3.5546 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508384 -198.171508384 -198.171508384 Force two-norm initial, final = 1.04372e-06 8.87873e-12 Force max component initial, final = 7.80295e-07 4.15347e-12 Final line search alpha, max atom move = 1 4.15347e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2451 | 3.2451 | 3.2451 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06782 | 0.06782 | 0.06782 | 0.0 | 1.91 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.01 Other | | 0.2412 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99365 -198.17151 -198.17151 1.3128717e-05 -0.00019835791 -5.3118431e-06 0.0002430559 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99365 -198.17151 -198.17151 1.3128717e-05 -0.00019835791 -5.3118431e-06 0.0002430559 -198.17151 0 99400 -198.17151 -198.17151 1.7732709e-07 -5.1552673e-05 9.2106462e-06 4.2874009e-05 -198.17151 0 99436 -198.17151 -198.17151 2.8980598e-08 3.8279155e-08 5.4973994e-08 -6.3113548e-09 -198.17151 0 Loop time of 1.17533 on 1 procs for 71 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 = -198.171508358 -198.171508358 -198.171508358 Force two-norm initial, final = 1.04322e-06 4.13025e-09 Force max component initial, final = 7.79968e-07 1.19843e-09 Final line search alpha, max atom move = 0.5 5.99215e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034704 | 0.0034704 | 0.0034704 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Other | | 0.04754 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99436 -198.17151 -198.17151 1.3141041e-05 -0.00019818369 -5.3418103e-06 0.00024294862 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99436 -198.17151 -198.17151 1.3141041e-05 -0.00019818369 -5.3418103e-06 0.00024294862 -198.17151 0 99500 -198.17151 -198.17151 -3.2608579e-08 1.4270997e-07 -1.6149621e-07 -7.9039504e-08 -198.17151 0 99504 -198.17151 -198.17151 4.0345607e-08 1.2308912e-07 9.3015109e-08 -9.5067408e-08 -198.17151 0 Loop time of 1.1031 on 1 procs for 68 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508333 -198.171508333 -198.171508333 Force two-norm initial, final = 1.04268e-06 6.69496e-09 Force max component initial, final = 7.79624e-07 1.65452e-09 Final line search alpha, max atom move = 0.5 8.27261e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04408 | 0.04408 | 0.04408 | 0.0 | 4.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Other | | 0.02674 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99504 -198.17151 -198.17151 1.3136167e-05 -0.00019796358 -5.3874854e-06 0.00024275957 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99504 -198.17151 -198.17151 1.3136167e-05 -0.00019796358 -5.3874854e-06 0.00024275957 -198.17151 0 99600 -198.17151 -198.17151 2.0060152e-09 -4.5423538e-08 3.3275071e-08 1.8166513e-08 -198.17151 0 99655 -198.17151 -198.17151 -2.8489311e-09 -7.0953151e-09 1.8505689e-09 -3.3020471e-09 -198.17151 0 Loop time of 2.46976 on 1 procs for 151 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 = -198.171508307 -198.171508307 -198.171508307 Force two-norm initial, final = 1.04175e-06 2.62959e-11 Force max component initial, final = 7.79017e-07 2.27689e-11 Final line search alpha, max atom move = 1 2.27689e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2432 | 2.2432 | 2.2432 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 4.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Other | | 0.125 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99655 -198.17151 -198.17151 1.3076741e-05 -0.00019795848 -5.562287e-06 0.00024275099 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99655 -198.17151 -198.17151 1.3076741e-05 -0.00019795848 -5.562287e-06 0.00024275099 -198.17151 0 99690 -198.17151 -198.17151 8.2465331e-09 -1.028722e-07 -8.099325e-08 2.0860505e-07 -198.17151 0 Loop time of 0.589184 on 1 procs for 35 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508282 -198.171508282 -198.171508282 Force two-norm initial, final = 1.04171e-06 1.38197e-08 Force max component initial, final = 7.7899e-07 5.74987e-09 Final line search alpha, max atom move = 0.5 2.87494e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54121 | 0.54121 | 0.54121 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Other | | 0.04614 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99690 -198.17151 -198.17151 1.3071631e-05 -0.00019791895 -5.7288401e-06 0.00024286268 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99690 -198.17151 -198.17151 1.3071631e-05 -0.00019791895 -5.7288401e-06 0.00024286268 -198.17151 0 99700 -198.17151 -198.17151 1.8293884e-07 2.7451936e-07 1.5004737e-07 1.2424979e-07 -198.17151 0 99800 -198.17151 -198.17151 -8.021038e-08 -7.2569631e-07 7.2097459e-08 4.1296771e-07 -198.17151 0 99892 -198.17151 -198.17151 6.434125e-07 9.0600468e-07 3.7636322e-08 9.865965e-07 -198.17151 0 Loop time of 3.33904 on 1 procs for 202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508256 -198.171508256 -198.171508256 Force two-norm initial, final = 1.042e-06 4.30429e-09 Force max component initial, final = 7.79348e-07 3.166e-09 Final line search alpha, max atom move = 1 3.166e-09 Iterations, force evaluations = 202 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0488 | 3.0488 | 3.0488 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03039 | 0.03039 | 0.03039 | 0.0 | 0.91 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.01 Other | | 0.2593 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99892 -198.17151 -198.17151 1.3690583e-05 -0.00019677476 -5.6938778e-06 0.00024354039 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99892 -198.17151 -198.17151 1.3690583e-05 -0.00019677476 -5.6938778e-06 0.00024354039 -198.17151 0 99900 -198.17151 -198.17151 -9.4229901e-07 2.7552005e-06 -3.9775751e-05 3.4193654e-05 -198.17151 0 99926 -198.17151 -198.17151 2.2006253e-08 -2.9709905e-08 -1.488761e-08 1.1061627e-07 -198.17151 0 Loop time of 0.564813 on 1 procs for 34 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508231 -198.171508231 -198.171508231 Force two-norm initial, final = 1.0413e-06 1.39756e-08 Force max component initial, final = 7.81523e-07 5.81496e-09 Final line search alpha, max atom move = 0.5 2.90748e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51693 | 0.51693 | 0.51693 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Other | | 0.04604 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99926 -198.17151 -198.17151 1.3053009e-05 -0.00019757513 -5.8300521e-06 0.00024256421 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99926 -198.17151 -198.17151 1.3053009e-05 -0.00019757513 -5.8300521e-06 0.00024256421 -198.17151 0 99963 -198.17151 -198.17151 -1.3783618e-06 -1.2376609e-06 -1.32095e-06 -1.5764744e-06 -198.17151 0 Loop time of 0.610338 on 1 procs for 37 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 = -198.171508205 -198.171508205 -198.171508205 Force two-norm initial, final = 1.04061e-06 2.78069e-08 Force max component initial, final = 7.7839e-07 8.433e-09 Final line search alpha, max atom move = 1 8.433e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52919 | 0.52919 | 0.52919 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Other | | 0.07922 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 99963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99963 -198.17151 -198.17151 1.1636405e-05 -0.00019864783 -7.2197524e-06 0.0002407768 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99963 -198.17151 -198.17151 1.1636405e-05 -0.00019864783 -7.2197524e-06 0.0002407768 -198.17151 0 100000 -198.17151 -198.17151 7.2533056e-08 -1.8290482e-05 1.7043631e-05 1.4644498e-06 -198.17151 0 100100 -198.17151 -198.17151 4.088202e-08 4.4854166e-08 5.0191549e-08 2.7600344e-08 -198.17151 0 100200 -198.17151 -198.17151 -9.723898e-13 2.6150531e-13 6.2568665e-10 -6.2886533e-10 -198.17151 0 100300 -198.17151 -198.17151 7.8307802e-10 -1.5662823e-09 9.9361313e-10 2.9219033e-09 -198.17151 0 100400 -198.17151 -198.17151 -1.2292092e-10 -1.2328191e-09 1.0009504e-09 -1.3689404e-10 -198.17151 0 100403 -198.17151 -198.17151 -1.6857697e-10 -6.3092852e-11 1.7706301e-10 -6.1970109e-10 -198.17151 0 Loop time of 7.2441 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150818 -198.17150818 -198.17150818 Force two-norm initial, final = 1.03879e-06 2.21094e-12 Force max component initial, final = 7.72655e-07 1.98863e-12 Final line search alpha, max atom move = 1 1.98863e-12 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7381 | 6.7381 | 6.7381 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058598 | 0.058598 | 0.058598 | 0.0 | 0.81 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.4463 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100403 -198.17151 -198.17151 1.2998387e-05 -0.00019727489 -5.9822963e-06 0.00024225235 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100403 -198.17151 -198.17151 1.2998387e-05 -0.00019727489 -5.9822963e-06 0.00024225235 -198.17151 0 100500 -198.17151 -198.17151 -1.2893118e-09 -3.9210268e-10 -3.1932017e-09 -2.8263095e-10 -198.17151 0 100600 -198.17151 -198.17151 6.3960273e-09 -2.8885491e-10 -1.5712108e-08 3.5189045e-08 -198.17151 0 100678 -198.17151 -198.17151 -2.4467664e-09 -2.882071e-09 -2.8358014e-09 -1.6224268e-09 -198.17151 0 Loop time of 4.52219 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508154 -198.171508154 -198.171508154 Force two-norm initial, final = 1.03918e-06 1.64919e-11 Force max component initial, final = 7.7739e-07 9.24859e-12 Final line search alpha, max atom move = 1 9.24859e-12 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1557 | 4.1557 | 4.1557 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087067 | 0.087067 | 0.087067 | 0.0 | 1.93 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Other | | 0.2788 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100678 -198.17151 -198.17151 1.2979924e-05 -0.00019714239 -6.0689505e-06 0.00024215111 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100678 -198.17151 -198.17151 1.2979924e-05 -0.00019714239 -6.0689505e-06 0.00024215111 -198.17151 0 100700 -198.17151 -198.17151 5.7644073e-08 7.0101659e-08 5.452521e-08 4.8305351e-08 -198.17151 0 100792 -198.17151 -198.17151 -9.5825548e-09 -1.7854693e-08 -8.3749692e-09 -2.5180025e-09 -198.17151 0 Loop time of 1.88215 on 1 procs for 114 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508129 -198.171508129 -198.171508129 Force two-norm initial, final = 1.03868e-06 6.70994e-11 Force max component initial, final = 7.77065e-07 5.72958e-11 Final line search alpha, max atom move = 1 5.72958e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7767 | 1.7767 | 1.7767 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 1.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Other | | 0.07904 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100792 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100792 -198.17151 -198.17151 1.2956567e-05 -0.00019702206 -6.1581642e-06 0.00024204992 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100792 -198.17151 -198.17151 1.2956567e-05 -0.00019702206 -6.1581642e-06 0.00024204992 -198.17151 0 100800 -198.17151 -198.17151 -9.6961274e-06 6.4918378e-06 -6.9300699e-05 3.3720479e-05 -198.17151 0 100856 -198.17151 -198.17151 2.3050295e-07 2.8984726e-07 1.6232453e-07 2.3933707e-07 -198.17151 0 Loop time of 1.06332 on 1 procs for 64 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 = -198.171508104 -198.171508104 -198.171508104 Force two-norm initial, final = 1.03821e-06 7.52818e-09 Force max component initial, final = 7.7674e-07 1.86993e-09 Final line search alpha, max atom move = 0.5 9.34964e-10 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97247 | 0.97247 | 0.97247 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032747 | 0.0032747 | 0.0032747 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Other | | 0.08742 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100856 -198.17151 -198.17151 1.3180453e-05 -0.00019657906 -6.071127e-06 0.00024219155 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100856 -198.17151 -198.17151 1.3180453e-05 -0.00019657906 -6.071127e-06 0.00024219155 -198.17151 0 100900 -198.17151 -198.17151 6.9020432e-07 1.3186863e-06 9.405244e-07 -1.8859769e-07 -198.17151 0 100924 -198.17151 -198.17151 2.2309371e-08 -4.934076e-07 5.9501254e-07 -3.4676824e-08 -198.17151 0 Loop time of 1.12939 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508079 -198.171508079 -198.171508079 Force two-norm initial, final = 1.03769e-06 6.30745e-09 Force max component initial, final = 7.77194e-07 1.9094e-09 Final line search alpha, max atom move = 0.5 9.547e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023667 | 0.023667 | 0.023667 | 0.0 | 2.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Other | | 0.03077 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100924 -198.17151 -198.17151 1.295603e-05 -0.00019722699 -5.7221073e-06 0.00024181719 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100924 -198.17151 -198.17151 1.295603e-05 -0.00019722699 -5.7221073e-06 0.00024181719 -198.17151 0 100988 -198.17151 -198.17151 7.8506193e-08 1.00994e-07 7.4297071e-08 6.0227503e-08 -198.17151 0 Loop time of 1.0402 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508054 -198.171508054 -198.171508054 Force two-norm initial, final = 1.03802e-06 6.1024e-09 Force max component initial, final = 7.75993e-07 1.47731e-09 Final line search alpha, max atom move = 0.5 7.38657e-10 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0106 | 1.0106 | 1.0106 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032172 | 0.0032172 | 0.0032172 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Other | | 0.02621 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 100988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100988 -198.17151 -198.17151 1.2996023e-05 -0.00019649732 -6.3264639e-06 0.00024181185 -198.17151 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 335544.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100988 -198.17151 -198.17151 1.2996023e-05 -0.00019649732 -6.3264639e-06 0.00024181185 -198.17151 0 101000 -198.17151 -198.17151 5.2527614e-07 3.8647739e-06 -3.0543305e-06 7.6538505e-07 -198.17151 0 101005 -198.17151 -198.17151 9.3776904e-07 2.3491473e-06 2.0190063e-06 -1.5548465e-06 -198.17151 0 Loop time of 0.285051 on 1 procs for 17 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508028 -198.171508028 -198.171508028 Force two-norm initial, final = 1.03662e-06 2.94304e-08 Force max component initial, final = 7.75976e-07 9.80091e-09 Final line search alpha, max atom move = 1 9.80091e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26115 | 0.26115 | 0.26115 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Other | | 0.02296 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101005 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101005 -198.17151 -198.17151 1.3839088e-05 -0.00019411383 -4.4654306e-06 0.00024009653 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101005 -198.17151 -198.17151 1.3839088e-05 -0.00019411383 -4.4654306e-06 0.00024009653 -198.17151 0 101073 -198.17151 -198.17151 1.6827645e-07 1.4836683e-07 1.7118133e-07 1.8528121e-07 -198.17151 0 Loop time of 1.12824 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508003 -198.171508003 -198.171508003 Force two-norm initial, final = 1.02809e-06 1.27468e-08 Force max component initial, final = 7.70472e-07 3.50318e-09 Final line search alpha, max atom move = 0.5 1.75159e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Other | | 0.03086 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101073 -198.17151 -198.17151 1.3053365e-05 -0.00019617929 -6.396944e-06 0.00024173633 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101073 -198.17151 -198.17151 1.3053365e-05 -0.00019617929 -6.396944e-06 0.00024173633 -198.17151 0 101100 -198.17151 -198.17151 1.5576768e-06 1.6145013e-06 1.5817577e-06 1.4767713e-06 -198.17151 0 101200 -198.17151 -198.17151 -6.9154065e-10 -8.3567244e-10 4.0726931e-10 -1.6462188e-09 -198.17151 0 101297 -198.17151 -198.17151 5.3497744e-10 6.9494116e-10 1.3680714e-10 7.7318402e-10 -198.17151 0 Loop time of 3.66786 on 1 procs for 224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507978 -198.171507978 -198.171507978 Force two-norm initial, final = 1.03582e-06 3.99385e-12 Force max component initial, final = 7.75734e-07 2.48115e-12 Final line search alpha, max atom move = 1 2.48115e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4624 | 3.4624 | 3.4624 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 1.31 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Other | | 0.157 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101297 -198.17151 -198.17151 1.2869412e-05 -0.00019619167 -6.6516445e-06 0.00024145155 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101297 -198.17151 -198.17151 1.2869412e-05 -0.00019619167 -6.6516445e-06 0.00024145155 -198.17151 0 101300 -198.17151 -198.17151 -0.00015712318 9.1975268e-06 -0.00045077977 -2.9787303e-05 -198.17151 0 101367 -198.17151 -198.17151 9.2850967e-07 9.4264642e-07 9.3199291e-07 9.1088968e-07 -198.17151 0 Loop time of 1.16826 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507953 -198.171507953 -198.171507953 Force two-norm initial, final = 1.03516e-06 6.53458e-09 Force max component initial, final = 7.7482e-07 3.02496e-09 Final line search alpha, max atom move = 0.5 1.51248e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 3.79 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Other | | 0.09229 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101367 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101367 -198.17151 -198.17151 1.3781208e-05 -0.0001951144 -5.8034309e-06 0.00024226145 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101367 -198.17151 -198.17151 1.3781208e-05 -0.0001951144 -5.8034309e-06 0.00024226145 -198.17151 0 101400 -198.17151 -198.17151 -3.3387906e-08 7.6428081e-06 1.2987213e-06 -9.0416932e-06 -198.17151 0 101402 -198.17151 -198.17151 -8.8864405e-06 -8.9245239e-06 -8.9356998e-06 -8.7990979e-06 -198.17151 0 Loop time of 0.588959 on 1 procs for 35 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507928 -198.171507928 -198.171507928 Force two-norm initial, final = 1.03496e-06 5.13059e-08 Force max component initial, final = 7.77419e-07 2.86747e-08 Final line search alpha, max atom move = 1 2.86747e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54485 | 0.54485 | 0.54485 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Other | | 0.04224 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101402 -198.17151 -198.17151 3.9500326e-06 -0.00020484627 -1.5754811e-05 0.00023245118 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101402 -198.17151 -198.17151 3.9500326e-06 -0.00020484627 -1.5754811e-05 0.00023245118 -198.17151 0 101500 -198.17151 -198.17151 5.5696001e-08 4.8392479e-08 6.4571286e-08 5.4124238e-08 -198.17151 0 101596 -198.17151 -198.17151 -7.2334327e-11 -5.4985207e-10 -1.6426642e-10 4.9711551e-10 -198.17151 0 Loop time of 3.17264 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507903 -198.171507903 -198.171507903 Force two-norm initial, final = 1.03232e-06 5.14576e-12 Force max component initial, final = 7.45938e-07 1.76448e-12 Final line search alpha, max atom move = 1 1.76448e-12 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9982 | 2.9982 | 2.9982 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091195 | 0.091195 | 0.091195 | 0.0 | 2.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Other | | 0.0828 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101596 -198.17151 -198.17151 1.2820186e-05 -0.00019578701 -6.9029341e-06 0.0002411505 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101596 -198.17151 -198.17151 1.2820186e-05 -0.00019578701 -6.9029341e-06 0.0002411505 -198.17151 0 101600 -198.17151 -198.17151 7.4246635e-08 -1.2945197e-07 3.8831927e-07 -3.6127393e-08 -198.17151 0 101665 -198.17151 -198.17151 -5.8889581e-08 3.9193162e-08 -7.9253866e-09 -2.0793652e-07 -198.17151 0 Loop time of 1.12702 on 1 procs for 69 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 = -198.171507878 -198.171507878 -198.171507878 Force two-norm initial, final = 1.03366e-06 7.64277e-09 Force max component initial, final = 7.73854e-07 2.02331e-09 Final line search alpha, max atom move = 0.5 1.01166e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023798 | 0.023798 | 0.023798 | 0.0 | 2.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Other | | 0.05144 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101665 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101665 -198.17151 -198.17151 1.2745157e-05 -0.00019561194 -6.994379e-06 0.00024084179 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101665 -198.17151 -198.17151 1.2745157e-05 -0.00019561194 -6.994379e-06 0.00024084179 -198.17151 0 101700 -198.17151 -198.17151 -1.0903954e-05 -1.2011976e-05 -1.1268579e-05 -9.431306e-06 -198.17151 0 101800 -198.17151 -198.17151 5.2743328e-09 -7.2455091e-09 1.210646e-08 1.0962047e-08 -198.17151 0 101804 -198.17151 -198.17151 2.8263674e-09 1.7731819e-08 -6.2355893e-09 -3.0171277e-09 -198.17151 0 Loop time of 2.27647 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507854 -198.171507854 -198.171507854 Force two-norm initial, final = 1.03256e-06 6.12354e-11 Force max component initial, final = 7.72863e-07 5.69015e-11 Final line search alpha, max atom move = 1 5.69015e-11 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0643 | 2.0643 | 2.0643 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069902 | 0.0069902 | 0.0069902 | 0.0 | 0.31 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.016533 | 0.016533 | 0.016533 | 0.0 | 0.73 Other | | 0.1886 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 101804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101804 -198.17151 -198.17151 1.279068e-05 -0.00019549803 -7.0763438e-06 0.00024094641 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101804 -198.17151 -198.17151 1.279068e-05 -0.00019549803 -7.0763438e-06 0.00024094641 -198.17151 0 101900 -198.17151 -198.17151 -8.8571814e-09 -4.1464457e-09 -1.0994965e-08 -1.1430133e-08 -198.17151 0 102000 -198.17151 -198.17151 2.9413967e-09 1.8706289e-09 3.2368648e-09 3.7166964e-09 -198.17151 0 102083 -198.17151 -198.17151 -2.2578638e-10 -1.1104745e-10 -7.7878578e-11 -4.8843312e-10 -198.17151 0 Loop time of 4.58484 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507829 -198.171507829 -198.171507829 Force two-norm initial, final = 1.03261e-06 2.21796e-12 Force max component initial, final = 7.73199e-07 1.56739e-12 Final line search alpha, max atom move = 1 1.56739e-12 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2344 | 4.2344 | 4.2344 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07483 | 0.07483 | 0.07483 | 0.0 | 1.63 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Other | | 0.275 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102083 -198.17151 -198.17151 1.2771431e-05 -0.00019538061 -7.1537833e-06 0.00024084869 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102083 -198.17151 -198.17151 1.2771431e-05 -0.00019538061 -7.1537833e-06 0.00024084869 -198.17151 0 102100 -198.17151 -198.17151 5.6179659e-07 1.4261202e-06 -2.0269756e-07 4.6196714e-07 -198.17151 0 102200 -198.17151 -198.17151 -1.5386794e-06 -1.1470289e-06 -7.8804812e-07 -2.6809611e-06 -198.17151 0 102230 -198.17151 -198.17151 -2.0909206e-06 -2.5837987e-06 -3.5150491e-06 -1.7391394e-07 -198.17151 0 Loop time of 2.38974 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507804 -198.171507804 -198.171507804 Force two-norm initial, final = 1.03215e-06 1.40369e-08 Force max component initial, final = 7.72885e-07 1.12798e-08 Final line search alpha, max atom move = 1 1.12798e-08 Iterations, force evaluations = 147 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2417 | 2.2417 | 2.2417 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043879 | 0.043879 | 0.043879 | 0.0 | 1.84 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Other | | 0.1038 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102230 -198.17151 -198.17151 1.0664507e-05 -0.00019782898 -1.0752466e-05 0.00024057497 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102230 -198.17151 -198.17151 1.0664507e-05 -0.00019782898 -1.0752466e-05 0.00024057497 -198.17151 0 102300 -198.17151 -198.17151 1.1778369e-06 -1.0382271e-05 1.3751137e-05 1.6464479e-07 -198.17151 0 102400 -198.17151 -198.17151 5.542861e-09 -3.1508631e-09 7.7415615e-09 1.2037885e-08 -198.17151 0 102403 -198.17151 -198.17151 -3.7058203e-09 -3.2932269e-11 -9.4977554e-09 -1.5867731e-09 -198.17151 0 Loop time of 2.82968 on 1 procs for 173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507779 -198.171507779 -198.171507779 Force two-norm initial, final = 1.0366e-06 3.40249e-11 Force max component initial, final = 7.72007e-07 3.04784e-11 Final line search alpha, max atom move = 1 3.04784e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.656 | 2.656 | 2.656 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028853 | 0.028853 | 0.028853 | 0.0 | 1.02 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Other | | 0.1444 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102403 -198.17151 -198.17151 1.2735528e-05 -0.0001951099 -7.3305397e-06 0.00024064703 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102403 -198.17151 -198.17151 1.2735528e-05 -0.0001951099 -7.3305397e-06 0.00024064703 -198.17151 0 102500 -198.17151 -198.17151 -6.6877236e-10 6.1699238e-11 -2.5394536e-09 4.7143724e-10 -198.17151 0 102576 -198.17151 -198.17151 -2.3651473e-08 -7.2736585e-09 -4.0251303e-08 -2.3429457e-08 -198.17151 0 Loop time of 2.84546 on 1 procs for 173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507755 -198.171507755 -198.171507755 Force two-norm initial, final = 1.03114e-06 1.52595e-10 Force max component initial, final = 7.72238e-07 1.29167e-10 Final line search alpha, max atom move = 1 1.29167e-10 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6956 | 2.6956 | 2.6956 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025026 | 0.025026 | 0.025026 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Other | | 0.1245 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102576 -198.17151 -198.17151 1.2699365e-05 -0.00019498183 -7.4450049e-06 0.00024052493 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102576 -198.17151 -198.17151 1.2699365e-05 -0.00019498183 -7.4450049e-06 0.00024052493 -198.17151 0 102600 -198.17151 -198.17151 -1.0687069e-07 4.7167445e-06 -2.2940878e-05 1.7903521e-05 -198.17151 0 102700 -198.17151 -198.17151 5.3489642e-07 8.7941579e-07 3.5784215e-06 -2.853148e-06 -198.17151 0 102746 -198.17151 -198.17151 2.7684957e-07 4.5706932e-07 2.3561316e-07 1.3786622e-07 -198.17151 0 Loop time of 2.75497 on 1 procs for 170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150773 -198.17150773 -198.17150773 Force two-norm initial, final = 1.0306e-06 1.77937e-09 Force max component initial, final = 7.71846e-07 1.46674e-09 Final line search alpha, max atom move = 1 1.46674e-09 Iterations, force evaluations = 170 339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6063 | 2.6063 | 2.6063 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028662 | 0.028662 | 0.028662 | 0.0 | 1.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Other | | 0.1196 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102746 -198.17151 -198.17151 1.2983637e-05 -0.0001943822 -7.2528142e-06 0.00024058592 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102746 -198.17151 -198.17151 1.2983637e-05 -0.0001943822 -7.2528142e-06 0.00024058592 -198.17151 0 102800 -198.17151 -198.17151 -6.8844372e-08 7.7334585e-06 6.5424952e-06 -1.4482487e-05 -198.17151 0 102842 -198.17151 -198.17151 -1.0390293e-08 -1.5396541e-08 -1.0926233e-08 -4.8481063e-09 -198.17151 0 Loop time of 1.55561 on 1 procs for 96 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 = -198.171507705 -198.171507705 -198.171507705 Force two-norm initial, final = 1.02958e-06 6.413e-11 Force max component initial, final = 7.72042e-07 4.94076e-11 Final line search alpha, max atom move = 1 4.94076e-11 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045451 | 0.045451 | 0.045451 | 0.0 | 2.92 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Other | | 0.1329 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102842 -198.17151 -198.17151 1.2680214e-05 -0.00019471936 -7.5829526e-06 0.00024034295 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102842 -198.17151 -198.17151 1.2680214e-05 -0.00019471936 -7.5829526e-06 0.00024034295 -198.17151 0 102885 -198.17151 -198.17151 -3.868702e-08 -5.6205739e-09 -6.0276354e-08 -5.0164131e-08 -198.17151 0 Loop time of 0.708919 on 1 procs for 43 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507681 -198.171507681 -198.171507681 Force two-norm initial, final = 1.02966e-06 1.53481e-08 Force max component initial, final = 7.71262e-07 3.58263e-09 Final line search alpha, max atom move = 1 3.58263e-09 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66325 | 0.66325 | 0.66325 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021675 | 0.0021675 | 0.0021675 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Other | | 0.04341 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 102885 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102885 -198.17151 -198.17151 1.2635701e-05 -0.00019457427 -7.7159859e-06 0.00024019736 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102885 -198.17151 -198.17151 1.2635701e-05 -0.00019457427 -7.7159859e-06 0.00024019736 -198.17151 0 102900 -198.17151 -198.17151 5.5150883e-07 9.2053264e-07 6.7274026e-07 6.1253603e-08 -198.17151 0 103000 -198.17151 -198.17151 2.8732597e-08 2.9031159e-08 3.0831657e-08 2.6334974e-08 -198.17151 0 103049 -198.17151 -198.17151 -1.2985395e-08 -1.6490055e-08 -1.7311126e-08 -5.1550032e-09 -198.17151 0 Loop time of 2.65896 on 1 procs for 164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507656 -198.171507656 -198.171507656 Force two-norm initial, final = 1.02914e-06 7.93622e-11 Force max component initial, final = 7.70795e-07 5.55515e-11 Final line search alpha, max atom move = 1 5.55515e-11 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.43 | 2.43 | 2.43 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044676 | 0.044676 | 0.044676 | 0.0 | 1.68 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Other | | 0.1839 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 103049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103049 -198.17151 -198.17151 1.2645191e-05 -0.00019444983 -7.7566732e-06 0.00024014208 -198.17151 0 Loop time of 1.38283e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.383e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103049 -198.17151 -198.17151 1.2645191e-05 -0.00019444983 -7.7566732e-06 0.00024014208 -198.17151 0 103100 -198.17151 -198.17151 -6.9567818e-06 1.5061571e-05 -3.1791115e-05 -4.1408019e-06 -198.17151 0 103200 -198.17151 -198.17151 -5.8543134e-09 -4.0744309e-09 -6.82377e-09 -6.6647393e-09 -198.17151 0 103300 -198.17151 -198.17151 -1.6191589e-09 5.9149148e-09 -3.202378e-09 -7.5700135e-09 -198.17151 0 103375 -198.17151 -198.17151 2.4914171e-10 1.9905733e-09 -1.1690258e-09 -7.4122429e-11 -198.17151 0 Loop time of 5.33854 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507632 -198.171507632 -198.171507632 Force two-norm initial, final = 1.02866e-06 9.06746e-12 Force max component initial, final = 7.70618e-07 6.38776e-12 Final line search alpha, max atom move = 1 6.38776e-12 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9415 | 4.9415 | 4.9415 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 2.13 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.01 Other | | 0.2825 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 103375 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103375 -198.17151 -198.17151 1.2642229e-05 -0.00019429603 -7.8241618e-06 0.00024004688 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103375 -198.17151 -198.17151 1.2642229e-05 -0.00019429603 -7.8241618e-06 0.00024004688 -198.17151 0 103400 -198.17151 -198.17151 5.3269461e-08 -9.2721343e-07 1.316295e-06 -2.2927321e-07 -198.17151 0 103500 -198.17151 -198.17151 9.3404935e-09 5.1117449e-08 -1.5527655e-07 1.3218058e-07 -198.17151 0 103600 -198.17151 -198.17151 7.1781008e-09 1.7898776e-08 -5.7590847e-10 4.2114347e-09 -198.17151 0 103686 -198.17151 -198.17151 -9.8116847e-09 -1.5134355e-09 -7.8245826e-09 -2.0097036e-08 -198.17151 0 Loop time of 5.07332 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507608 -198.171507608 -198.171507608 Force two-norm initial, final = 1.02813e-06 7.08499e-11 Force max component initial, final = 7.70312e-07 6.44915e-11 Final line search alpha, max atom move = 1 6.44915e-11 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8346 | 4.8346 | 4.8346 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 0.70 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.01 Other | | 0.2023 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 103686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103686 -198.17151 -198.17151 1.261594e-05 -0.00019416428 -7.9145053e-06 0.00023992661 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103686 -198.17151 -198.17151 1.261594e-05 -0.00019416428 -7.9145053e-06 0.00023992661 -198.17151 0 103700 -198.17151 -198.17151 1.010302e-07 7.5266276e-06 -2.1967039e-05 1.4743502e-05 -198.17151 0 103800 -198.17151 -198.17151 2.9161977e-07 3.8411269e-07 2.7230504e-07 2.1844157e-07 -198.17151 0 103817 -198.17151 -198.17151 -1.1319387e-07 -8.8321381e-07 7.5257223e-07 -2.0894003e-07 -198.17151 0 Loop time of 2.13975 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507583 -198.171507583 -198.171507583 Force two-norm initial, final = 1.02759e-06 3.78762e-09 Force max component initial, final = 7.69926e-07 2.83424e-09 Final line search alpha, max atom move = 1 2.83424e-09 Iterations, force evaluations = 131 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9907 | 1.9907 | 1.9907 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 1.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Other | | 0.1219 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 103817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103817 -198.17151 -198.17151 1.2496379e-05 -0.00019491061 -7.2377534e-06 0.0002396375 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103817 -198.17151 -198.17151 1.2496379e-05 -0.00019491061 -7.2377534e-06 0.0002396375 -198.17151 0 103900 -198.17151 -198.17151 5.2719508e-09 2.9539505e-08 -1.5132526e-08 1.4088731e-09 -198.17151 0 103935 -198.17151 -198.17151 -9.2377428e-10 -3.1813776e-08 6.6560736e-10 2.8376846e-08 -198.17151 0 Loop time of 1.95107 on 1 procs for 118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507559 -198.171507559 -198.171507559 Force two-norm initial, final = 1.0283e-06 1.37822e-10 Force max component initial, final = 7.68999e-07 1.02091e-10 Final line search alpha, max atom move = 1 1.02091e-10 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8656 | 1.8656 | 1.8656 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005897 | 0.005897 | 0.005897 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Other | | 0.07932 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 103935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103935 -198.17151 -198.17151 1.259243e-05 -0.0001939239 -8.0733506e-06 0.00023977454 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103935 -198.17151 -198.17151 1.259243e-05 -0.0001939239 -8.0733506e-06 0.00023977454 -198.17151 0 104000 -198.17151 -198.17151 -7.2802796e-07 -5.572969e-08 1.8565188e-05 -2.0693542e-05 -198.17151 0 104100 -198.17151 -198.17151 -4.3435689e-09 -1.6966068e-08 -2.4660445e-09 6.4014057e-09 -198.17151 0 104200 -198.17151 -198.17151 -2.3834294e-11 -1.6889051e-09 2.7234338e-10 1.3450588e-09 -198.17151 0 104287 -198.17151 -198.17151 1.0940312e-10 3.7356776e-10 -2.478027e-10 2.024443e-10 -198.17151 0 Loop time of 5.82034 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507535 -198.171507535 -198.171507535 Force two-norm initial, final = 1.02677e-06 1.77265e-12 Force max component initial, final = 7.69438e-07 1.19878e-12 Final line search alpha, max atom move = 1 1.19878e-12 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5559 | 5.5559 | 5.5559 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037872 | 0.037872 | 0.037872 | 0.0 | 0.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.2257 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 104287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104287 -198.17151 -198.17151 1.2577226e-05 -0.00019375642 -8.1579725e-06 0.00023964607 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104287 -198.17151 -198.17151 1.2577226e-05 -0.00019375642 -8.1579725e-06 0.00023964607 -198.17151 0 104300 -198.17151 -198.17151 -2.147129e-08 5.4275742e-06 -8.3870285e-06 2.8950405e-06 -198.17151 0 104400 -198.17151 -198.17151 6.655114e-09 4.6482757e-09 6.9712525e-09 8.3458139e-09 -198.17151 0 104500 -198.17151 -198.17151 -1.2543757e-09 -7.8730267e-10 -1.9614347e-09 -1.0143899e-09 -198.17151 0 104530 -198.17151 -198.17151 3.2840474e-09 1.3359106e-09 1.5916562e-09 6.9245754e-09 -198.17151 0 Loop time of 3.97859 on 1 procs for 243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150751 -198.17150751 -198.17150751 Force two-norm initial, final = 1.02613e-06 2.36221e-11 Force max component initial, final = 7.69026e-07 2.2221e-11 Final line search alpha, max atom move = 1 2.2221e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.725 | 3.725 | 3.725 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 3.88 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Other | | 0.09849 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 104530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104530 -198.17151 -198.17151 1.256421e-05 -0.00019362014 -8.2397613e-06 0.00023955254 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104530 -198.17151 -198.17151 1.256421e-05 -0.00019362014 -8.2397613e-06 0.00023955254 -198.17151 0 104600 -198.17151 -198.17151 -1.3878887e-05 -1.2043713e-05 -7.2464908e-06 -2.2346457e-05 -198.17151 0 104700 -198.17151 -198.17151 -2.1898755e-07 -3.5793223e-07 -2.9380463e-07 -5.2258016e-09 -198.17151 0 104800 -198.17151 -198.17151 -8.0600416e-09 -3.0601269e-08 -3.8298421e-09 1.0250986e-08 -198.17151 0 104900 -198.17151 -198.17151 -1.0900916e-09 -1.5754857e-09 -4.1841092e-09 2.4893201e-09 -198.17151 0 104920 -198.17151 -198.17151 -1.1564447e-08 9.8411231e-09 1.1577235e-08 -5.6111699e-08 -198.17151 0 Loop time of 6.35524 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507486 -198.171507486 -198.171507486 Force two-norm initial, final = 1.02565e-06 1.87055e-10 Force max component initial, final = 7.68726e-07 1.80063e-10 Final line search alpha, max atom move = 1 1.80063e-10 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8481 | 5.8481 | 5.8481 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080239 | 0.080239 | 0.080239 | 0.0 | 1.26 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.426 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 104920 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104920 -198.17151 -198.17151 1.2533139e-05 -0.00019347637 -8.3134089e-06 0.0002393892 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104920 -198.17151 -198.17151 1.2533139e-05 -0.00019347637 -8.3134089e-06 0.0002393892 -198.17151 0 104947 -198.17151 -198.17151 8.4355509e-07 -3.0452038e-06 -2.213448e-06 7.7893171e-06 -198.17151 0 Loop time of 0.448107 on 1 procs for 27 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507462 -198.171507462 -198.171507462 Force two-norm initial, final = 1.02498e-06 3.32788e-08 Force max component initial, final = 7.68202e-07 2.4996e-08 Final line search alpha, max atom move = 1 2.4996e-08 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Other | | 0.02461 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 104947 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104947 -198.17151 -198.17151 1.3372067e-05 -0.00019639607 -1.062215e-05 0.00024713442 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104947 -198.17151 -198.17151 1.3372067e-05 -0.00019639607 -1.062215e-05 0.00024713442 -198.17151 0 105000 -198.17151 -198.17151 -4.7592683e-05 -5.7422123e-05 -3.6594994e-05 -4.8760931e-05 -198.17151 0 105012 -198.17151 -198.17151 -2.9887897e-09 2.3194749e-07 -2.4081475e-07 -9.9108551e-11 -198.17151 0 Loop time of 1.08249 on 1 procs for 65 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 = -198.171507438 -198.171507438 -198.171507438 Force two-norm initial, final = 1.04971e-06 1.20701e-08 Force max component initial, final = 7.93056e-07 3.18037e-09 Final line search alpha, max atom move = 0.5 1.59019e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Other | | 0.02658 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 105012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105012 -198.17151 -198.17151 1.2509301e-05 -0.00019298359 -8.7331716e-06 0.00023924466 -198.17151 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 335544.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105012 -198.17151 -198.17151 1.2509301e-05 -0.00019298359 -8.7331716e-06 0.00023924466 -198.17151 0 105100 -198.17151 -198.17151 5.8780872e-09 8.8527711e-09 2.8228248e-10 8.4992079e-09 -198.17151 0 105200 -198.17151 -198.17151 -9.7662549e-10 -6.4730773e-10 -1.3576155e-09 -9.2495319e-10 -198.17151 0 105210 -198.17151 -198.17151 -9.4369868e-10 -7.7223132e-10 -7.2212548e-10 -1.3367392e-09 -198.17151 0 Loop time of 3.27216 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507414 -198.171507414 -198.171507414 Force two-norm initial, final = 1.02381e-06 9.26572e-12 Force max component initial, final = 7.67738e-07 4.28961e-12 Final line search alpha, max atom move = 1 4.28961e-12 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9949 | 2.9949 | 2.9949 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030237 | 0.030237 | 0.030237 | 0.0 | 0.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.01 Other | | 0.2466 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 105210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105210 -198.17151 -198.17151 1.2495158e-05 -0.00019308097 -8.5767279e-06 0.00023914317 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105210 -198.17151 -198.17151 1.2495158e-05 -0.00019308097 -8.5767279e-06 0.00023914317 -198.17151 0 105300 -198.17151 -198.17151 3.0122107e-09 -2.0289195e-08 -4.7414023e-09 3.406723e-08 -198.17151 0 105400 -198.17151 -198.17151 8.6604184e-09 1.1555567e-08 4.844414e-09 9.5812738e-09 -198.17151 0 105500 -198.17151 -198.17151 -8.102946e-10 1.1701579e-10 3.2236374e-11 -2.580136e-09 -198.17151 0 105600 -198.17151 -198.17151 2.1919249e-10 2.4409154e-09 -2.1115266e-09 3.2818862e-10 -198.17151 0 105625 -198.17151 -198.17151 1.5383968e-09 2.5638769e-09 8.1404075e-10 1.2372728e-09 -198.17151 0 Loop time of 6.83429 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150739 -198.17150739 -198.17150739 Force two-norm initial, final = 1.02363e-06 9.60604e-12 Force max component initial, final = 7.67412e-07 8.2275e-12 Final line search alpha, max atom move = 1 8.2275e-12 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.382 | 6.382 | 6.382 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 1.79 Output | 0.020555 | 0.020555 | 0.020555 | 0.0 | 0.30 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.01 Other | | 0.3085 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 105625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105625 -198.17151 -198.17151 1.2481416e-05 -0.00019294236 -8.6588597e-06 0.00023904547 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105625 -198.17151 -198.17151 1.2481416e-05 -0.00019294236 -8.6588597e-06 0.00023904547 -198.17151 0 105700 -198.17151 -198.17151 1.5580662e-08 2.126078e-07 1.8020042e-07 -3.4606623e-07 -198.17151 0 105800 -198.17151 -198.17151 -3.668421e-10 1.7569102e-10 -4.038835e-09 2.7626177e-09 -198.17151 0 105884 -198.17151 -198.17151 6.7675891e-09 3.7500688e-09 5.9237955e-09 1.0628903e-08 -198.17151 0 Loop time of 4.23327 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507366 -198.171507366 -198.171507366 Force two-norm initial, final = 1.02313e-06 4.20627e-11 Force max component initial, final = 7.67099e-07 3.41082e-11 Final line search alpha, max atom move = 1 3.41082e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9963 | 3.9963 | 3.9963 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053771 | 0.053771 | 0.053771 | 0.0 | 1.27 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.01 Other | | 0.1826 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 105884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105884 -198.17151 -198.17151 1.2470445e-05 -0.00019280583 -8.7374049e-06 0.00023895457 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105884 -198.17151 -198.17151 1.2470445e-05 -0.00019280583 -8.7374049e-06 0.00023895457 -198.17151 0 105900 -198.17151 -198.17151 -7.9805697e-05 -7.9390722e-05 -8.0003821e-05 -8.0022547e-05 -198.17151 0 106000 -198.17151 -198.17151 7.4986089e-09 2.7688501e-08 2.8865121e-08 -3.4057795e-08 -198.17151 0 106100 -198.17151 -198.17151 2.495752e-09 7.8760737e-09 -2.8614924e-10 -1.0266833e-10 -198.17151 0 106131 -198.17151 -198.17151 5.0046451e-11 -1.0285365e-10 1.2208879e-10 1.3090422e-10 -198.17151 0 Loop time of 4.0415 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507342 -198.171507342 -198.171507342 Force two-norm initial, final = 1.02265e-06 1.48843e-12 Force max component initial, final = 7.66807e-07 4.40243e-13 Final line search alpha, max atom move = 1 4.40243e-13 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6968 | 3.6968 | 3.6968 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 2.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Other | | 0.2341 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 106131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106131 -198.17151 -198.17151 1.244752e-05 -0.00019267439 -8.8268598e-06 0.00023884381 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106131 -198.17151 -198.17151 1.244752e-05 -0.00019267439 -8.8268598e-06 0.00023884381 -198.17151 0 106180 -198.17151 -198.17151 7.6793581e-07 1.9794789e-06 -9.7895787e-07 1.3032864e-06 -198.17151 0 Loop time of 0.800421 on 1 procs for 49 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507318 -198.171507318 -198.171507318 Force two-norm initial, final = 1.02214e-06 1.54265e-08 Force max component initial, final = 7.66452e-07 6.35216e-09 Final line search alpha, max atom move = 1 6.35216e-09 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76998 | 0.76998 | 0.76998 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024054 | 0.0024054 | 0.0024054 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Other | | 0.02794 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 106180 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106180 -198.17151 -198.17151 1.3199191e-05 -0.00019055952 -9.8895933e-06 0.00024004668 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106180 -198.17151 -198.17151 1.3199191e-05 -0.00019055952 -9.8895933e-06 0.00024004668 -198.17151 0 106200 -198.17151 -198.17151 4.3066325e-06 5.8390999e-05 -5.3148563e-05 7.677461e-06 -198.17151 0 106291 -198.17151 -198.17151 2.7578131e-07 7.214014e-07 -1.8925879e-07 2.9520133e-07 -198.17151 0 Loop time of 1.78872 on 1 procs for 111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507294 -198.171507294 -198.171507294 Force two-norm initial, final = 1.02114e-06 3.19305e-09 Force max component initial, final = 7.70312e-07 2.31498e-09 Final line search alpha, max atom move = 1 2.31498e-09 Iterations, force evaluations = 111 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6645 | 1.6645 | 1.6645 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066523 | 0.066523 | 0.066523 | 0.0 | 3.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Other | | 0.0575 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 106291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106291 -198.17151 -198.17151 1.2690813e-05 -0.00019168228 -9.1835824e-06 0.0002389383 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106291 -198.17151 -198.17151 1.2690813e-05 -0.00019168228 -9.1835824e-06 0.0002389383 -198.17151 0 106300 -198.17151 -198.17151 6.8102107e-08 -1.2387823e-06 5.3178515e-06 -3.8747629e-06 -198.17151 0 106358 -198.17151 -198.17151 9.1341132e-09 -2.9573838e-07 -2.2461323e-07 5.4775396e-07 -198.17151 0 Loop time of 1.08255 on 1 procs for 67 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150727 -198.17150727 -198.17150727 Force two-norm initial, final = 1.02034e-06 4.40571e-09 Force max component initial, final = 7.66755e-07 1.75775e-09 Final line search alpha, max atom move = 1 1.75775e-09 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032465 | 0.0032465 | 0.0032465 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Other | | 0.05083 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 106358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106358 -198.17151 -198.17151 1.2407961e-05 -0.00019256412 -9.3026233e-06 0.00023909063 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106358 -198.17151 -198.17151 1.2407961e-05 -0.00019256412 -9.3026233e-06 0.00023909063 -198.17151 0 106400 -198.17151 -198.17151 7.6521109e-08 4.1694899e-06 -5.5125456e-06 1.5726191e-06 -198.17151 0 106500 -198.17151 -198.17151 8.6656103e-09 -1.7392608e-09 2.8963643e-08 -1.2275515e-09 -198.17151 0 106600 -198.17151 -198.17151 -2.5011973e-10 -8.7775547e-10 -1.3351793e-09 1.4625756e-09 -198.17151 0 106700 -198.17151 -198.17151 6.9492682e-10 2.8152151e-09 3.2579263e-10 -1.0562272e-09 -198.17151 0 106800 -198.17151 -198.17151 -3.2825701e-10 -4.2937674e-10 2.0990213e-10 -7.6529643e-10 -198.17151 0 106883 -198.17151 -198.17151 -5.2411415e-10 4.6513939e-10 -1.5067544e-09 -5.3072745e-10 -198.17151 0 Loop time of 8.56069 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507246 -198.171507246 -198.171507246 Force two-norm initial, final = 1.02264e-06 5.37005e-12 Force max component initial, final = 7.67244e-07 4.83519e-12 Final line search alpha, max atom move = 1 4.83519e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9398 | 7.9398 | 7.9398 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14396 | 0.14396 | 0.14396 | 0.0 | 1.68 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Other | | 0.4757 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 106883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106883 -198.17151 -198.17151 1.2382116e-05 -0.00019213258 -9.1631464e-06 0.00023844208 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106883 -198.17151 -198.17151 1.2382116e-05 -0.00019213258 -9.1631464e-06 0.00023844208 -198.17151 0 106900 -198.17151 -198.17151 4.9781942e-06 4.9136353e-06 4.8613153e-06 5.159632e-06 -198.17151 0 107000 -198.17151 -198.17151 2.0585529e-08 -2.4092136e-08 -1.6999027e-08 1.0284775e-07 -198.17151 0 107100 -198.17151 -198.17151 2.3988625e-09 -1.1132179e-08 1.7620345e-08 7.0842166e-10 -198.17151 0 107200 -198.17151 -198.17151 1.4397339e-10 -3.7760703e-09 -6.5759111e-10 4.8655816e-09 -198.17151 0 107300 -198.17151 -198.17151 -8.5518317e-12 -2.7141244e-10 6.8390327e-11 1.7736662e-10 -198.17151 0 107336 -198.17151 -198.17151 -4.1793237e-10 -1.9716682e-09 -1.2780704e-10 8.4567816e-10 -198.17151 0 Loop time of 7.36001 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507223 -198.171507223 -198.171507223 Force two-norm initial, final = 1.02014e-06 6.94594e-12 Force max component initial, final = 7.65162e-07 6.3271e-12 Final line search alpha, max atom move = 1 6.3271e-12 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8927 | 6.8927 | 6.8927 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16889 | 0.16889 | 0.16889 | 0.0 | 2.29 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.2973 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 107336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107336 -198.17151 -198.17151 1.2366005e-05 -0.00019199968 -9.2454503e-06 0.00023834315 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107336 -198.17151 -198.17151 1.2366005e-05 -0.00019199968 -9.2454503e-06 0.00023834315 -198.17151 0 107400 -198.17151 -198.17151 -2.9150195e-08 -3.6201143e-07 2.5558651e-07 1.8974337e-08 -198.17151 0 107404 -198.17151 -198.17151 7.5811654e-09 1.5308173e-08 2.321271e-08 -1.5777386e-08 -198.17151 0 Loop time of 1.12872 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507199 -198.171507199 -198.171507199 Force two-norm initial, final = 1.01965e-06 4.04374e-09 Force max component initial, final = 7.64845e-07 1.24804e-09 Final line search alpha, max atom move = 0.5 6.24019e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02377 | 0.02377 | 0.02377 | 0.0 | 2.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Other | | 0.05115 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 107404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107404 -198.17151 -198.17151 1.2357805e-05 -0.0001918471 -9.305748e-06 0.00023822626 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107404 -198.17151 -198.17151 1.2357805e-05 -0.0001918471 -9.305748e-06 0.00023822626 -198.17151 0 107500 -198.17151 -198.17151 -2.415105e-09 -4.0647464e-08 2.176368e-09 3.1225781e-08 -198.17151 0 107600 -198.17151 -198.17151 3.7593088e-10 -6.7586012e-11 8.4958709e-10 3.4579157e-10 -198.17151 0 107628 -198.17151 -198.17151 1.82139e-10 5.7150366e-10 4.7606885e-10 -5.0115553e-10 -198.17151 0 Loop time of 3.67687 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507175 -198.171507175 -198.171507175 Force two-norm initial, final = 1.01917e-06 4.15293e-12 Force max component initial, final = 7.6447e-07 1.83396e-12 Final line search alpha, max atom move = 1 1.83396e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4759 | 3.4759 | 3.4759 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051785 | 0.051785 | 0.051785 | 0.0 | 1.41 Output | 0.020434 | 0.020434 | 0.020434 | 0.0 | 0.56 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Other | | 0.1283 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 107628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107628 -198.17151 -198.17151 1.2334186e-05 -0.00019172659 -9.4121318e-06 0.00023814128 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107628 -198.17151 -198.17151 1.2334186e-05 -0.00019172659 -9.4121318e-06 0.00023814128 -198.17151 0 107700 -198.17151 -198.17151 2.7379717e-08 3.0097352e-06 -4.1930881e-06 1.2654921e-06 -198.17151 0 107759 -198.17151 -198.17151 2.3033696e-08 -2.622586e-09 1.0891002e-08 6.0832673e-08 -198.17151 0 Loop time of 2.16857 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507152 -198.171507152 -198.171507152 Force two-norm initial, final = 1.01864e-06 1.99384e-10 Force max component initial, final = 7.64197e-07 1.95213e-10 Final line search alpha, max atom move = 1 1.95213e-10 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0841 | 2.0841 | 2.0841 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066142 | 0.0066142 | 0.0066142 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Other | | 0.07752 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 107759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107759 -198.17151 -198.17151 1.2340816e-05 -0.00019159446 -9.4854074e-06 0.00023810232 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107759 -198.17151 -198.17151 1.2340816e-05 -0.00019159446 -9.4854074e-06 0.00023810232 -198.17151 0 107800 -198.17151 -198.17151 -1.3709813e-05 -1.3584373e-05 -1.4643101e-05 -1.2901965e-05 -198.17151 0 107900 -198.17151 -198.17151 3.9501669e-08 8.4156143e-08 8.5133865e-08 -5.0784999e-08 -198.17151 0 107955 -198.17151 -198.17151 -8.7839436e-10 -1.3477651e-08 7.6103293e-09 3.2321381e-09 -198.17151 0 Loop time of 3.24222 on 1 procs for 196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507128 -198.171507128 -198.171507128 Force two-norm initial, final = 1.0183e-06 5.15196e-11 Force max component initial, final = 7.64072e-07 4.32499e-11 Final line search alpha, max atom move = 1 4.32499e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0512 | 3.0512 | 3.0512 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030125 | 0.030125 | 0.030125 | 0.0 | 0.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.01 Other | | 0.1604 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 107955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107955 -198.17151 -198.17151 1.2300697e-05 -0.00019147003 -9.5723519e-06 0.00023794447 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107955 -198.17151 -198.17151 1.2300697e-05 -0.00019147003 -9.5723519e-06 0.00023794447 -198.17151 0 108000 -198.17151 -198.17151 -3.7945412e-07 1.5411732e-07 -1.522082e-06 2.2960228e-07 -198.17151 0 108100 -198.17151 -198.17151 -8.0236077e-08 -4.0846594e-08 -5.8552143e-09 -1.9400642e-07 -198.17151 0 108200 -198.17151 -198.17151 1.8573949e-09 -9.2620415e-09 9.4862648e-09 5.3479614e-09 -198.17151 0 108230 -198.17151 -198.17151 -1.4166712e-09 -1.833353e-09 -8.8939319e-10 -1.5272673e-09 -198.17151 0 Loop time of 4.51671 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507105 -198.171507105 -198.171507105 Force two-norm initial, final = 1.01768e-06 1.18168e-11 Force max component initial, final = 7.63566e-07 5.88324e-12 Final line search alpha, max atom move = 1 5.88324e-12 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2808 | 4.2808 | 4.2808 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05433 | 0.05433 | 0.05433 | 0.0 | 1.20 Output | 0.020479 | 0.020479 | 0.020479 | 0.0 | 0.45 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.01 Other | | 0.1605 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 108230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108230 -198.17151 -198.17151 1.2283959e-05 -0.00019132303 -9.6645143e-06 0.00023783942 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108230 -198.17151 -198.17151 1.2283959e-05 -0.00019132303 -9.6645143e-06 0.00023783942 -198.17151 0 108300 -198.17151 -198.17151 -8.5342084e-06 -8.5567274e-06 -8.8431964e-06 -8.2027013e-06 -198.17151 0 108400 -198.17151 -198.17151 -1.0321625e-09 -5.1704357e-09 3.8563683e-09 -1.78242e-09 -198.17151 0 108500 -198.17151 -198.17151 -2.7302986e-09 -7.3415354e-09 -6.968742e-09 6.1193817e-09 -198.17151 0 108557 -198.17151 -198.17151 2.8901391e-10 8.1059705e-10 1.1292705e-12 5.53154e-11 -198.17151 0 Loop time of 5.34847 on 1 procs for 327 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 = -198.171507081 -198.171507081 -198.171507081 Force two-norm initial, final = 1.01715e-06 4.04753e-12 Force max component initial, final = 7.63228e-07 2.60121e-12 Final line search alpha, max atom move = 1 2.60121e-12 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8707 | 4.8707 | 4.8707 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 2.05 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.01 Other | | 0.3672 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 108557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108557 -198.17151 -198.17151 1.226944e-05 -0.00019118509 -9.7472837e-06 0.0002377407 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108557 -198.17151 -198.17151 1.226944e-05 -0.00019118509 -9.7472837e-06 0.0002377407 -198.17151 0 108600 -198.17151 -198.17151 2.8476552e-08 4.7129049e-07 3.0640142e-07 -6.9226226e-07 -198.17151 0 108700 -198.17151 -198.17151 6.3100623e-08 7.5671743e-07 1.4529437e-06 -2.0203593e-06 -198.17151 0 108727 -198.17151 -198.17151 2.4830466e-08 -5.9752653e-08 -4.3445061e-08 1.7768911e-07 -198.17151 0 Loop time of 2.77949 on 1 procs for 170 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507058 -198.171507058 -198.171507058 Force two-norm initial, final = 1.01665e-06 8.8066e-10 Force max component initial, final = 7.62912e-07 5.70206e-10 Final line search alpha, max atom move = 1 5.70206e-10 Iterations, force evaluations = 170 339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5039 | 2.5039 | 2.5039 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028843 | 0.028843 | 0.028843 | 0.0 | 1.04 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Other | | 0.2463 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 108727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108727 -198.17151 -198.17151 1.2277793e-05 -0.00019111034 -9.8743671e-06 0.00023781808 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108727 -198.17151 -198.17151 1.2277793e-05 -0.00019111034 -9.8743671e-06 0.00023781808 -198.17151 0 108800 -198.17151 -198.17151 9.8114929e-06 3.8420418e-05 1.6225408e-05 -2.5211347e-05 -198.17151 0 108900 -198.17151 -198.17151 -1.0655876e-09 1.3529818e-10 -1.4048487e-09 -1.9272123e-09 -198.17151 0 108928 -198.17151 -198.17151 9.2790675e-11 7.2906054e-10 -3.8688098e-09 3.4181213e-09 -198.17151 0 Loop time of 3.31399 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507034 -198.171507034 -198.171507034 Force two-norm initial, final = 1.01669e-06 2.17006e-11 Force max component initial, final = 7.6316e-07 1.2415e-11 Final line search alpha, max atom move = 1 1.2415e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9952 | 2.9952 | 2.9952 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091514 | 0.091514 | 0.091514 | 0.0 | 2.76 Output | 0.020421 | 0.020421 | 0.020421 | 0.0 | 0.62 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.01 Other | | 0.2064 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 108928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108928 -198.17151 -198.17151 1.2236853e-05 -0.00019091451 -9.9184696e-06 0.00023754354 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108928 -198.17151 -198.17151 1.2236853e-05 -0.00019091451 -9.9184696e-06 0.00023754354 -198.17151 0 108967 -198.17151 -198.17151 -1.6776409e-08 -9.5e-08 6.7416942e-08 -2.2746168e-08 -198.17151 0 Loop time of 0.635721 on 1 procs for 39 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507011 -198.171507011 -198.171507011 Force two-norm initial, final = 1.01566e-06 1.36931e-08 Force max component initial, final = 7.62279e-07 3.91884e-09 Final line search alpha, max atom move = 0.5 1.95942e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59511 | 0.59511 | 0.59511 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Other | | 0.0386 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 108967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108967 -198.17151 -198.17151 1.2203747e-05 -0.00019087495 -9.9308631e-06 0.00023741706 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108967 -198.17151 -198.17151 1.2203747e-05 -0.00019087495 -9.9308631e-06 0.00023741706 -198.17151 0 109000 -198.17151 -198.17151 -1.2477321e-07 3.3756112e-05 2.3090149e-05 -5.7220581e-05 -198.17151 0 109100 -198.17151 -198.17151 1.3123115e-08 2.4707768e-08 5.3461774e-08 -3.8800197e-08 -198.17151 0 109200 -198.17151 -198.17151 4.852688e-09 -9.237674e-09 2.8129053e-08 -4.3333147e-09 -198.17151 0 109300 -198.17151 -198.17151 6.2546552e-10 2.139857e-09 8.4305472e-10 -1.1065152e-09 -198.17151 0 109335 -198.17151 -198.17151 -4.7936918e-11 -1.3729265e-10 4.1041872e-11 -4.7559977e-11 -198.17151 0 Loop time of 6.00598 on 1 procs for 368 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506988 -198.171506988 -198.171506988 Force two-norm initial, final = 1.01537e-06 1.13898e-12 Force max component initial, final = 7.61873e-07 4.40573e-13 Final line search alpha, max atom move = 1 4.40573e-13 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5514 | 5.5514 | 5.5514 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 2.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.01 Other | | 0.3051 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109335 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109335 -198.17151 -198.17151 1.2204263e-05 -0.00019064479 -1.0081908e-05 0.00023733948 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109335 -198.17151 -198.17151 1.2204263e-05 -0.00019064479 -1.0081908e-05 0.00023733948 -198.17151 0 109374 -198.17151 -198.17151 7.665501e-11 -3.683752e-08 2.4406346e-09 3.462685e-08 -198.17151 0 Loop time of 0.634411 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506964 -198.171506964 -198.171506964 Force two-norm initial, final = 1.01466e-06 1.36893e-08 Force max component initial, final = 7.61624e-07 3.97229e-09 Final line search alpha, max atom move = 0.5 1.98614e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60616 | 0.60616 | 0.60616 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022249 | 0.022249 | 0.022249 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.005932 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109374 -198.17151 -198.17151 1.2188212e-05 -0.00019054615 -1.0163132e-05 0.00023727391 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109374 -198.17151 -198.17151 1.2188212e-05 -0.00019054615 -1.0163132e-05 0.00023727391 -198.17151 0 109400 -198.17151 -198.17151 5.1392937e-05 9.2647813e-05 7.748834e-05 -1.5957343e-05 -198.17151 0 109463 -198.17151 -198.17151 1.0820153e-09 7.2817686e-09 -2.1989064e-09 -1.8368163e-09 -198.17151 0 Loop time of 1.45756 on 1 procs for 89 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506941 -198.171506941 -198.171506941 Force two-norm initial, final = 1.01441e-06 3.4037e-11 Force max component initial, final = 7.61414e-07 2.33672e-11 Final line search alpha, max atom move = 1 2.33672e-11 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041007 | 0.041007 | 0.041007 | 0.0 | 2.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Other | | 0.1114 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109463 -198.17151 -198.17151 1.2172992e-05 -0.00019036676 -1.0251439e-05 0.00023713717 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109463 -198.17151 -198.17151 1.2172992e-05 -0.00019036676 -1.0251439e-05 0.00023713717 -198.17151 0 109500 -198.17151 -198.17151 -1.294464e-07 6.3530362e-06 -7.0984518e-06 3.5707644e-07 -198.17151 0 109600 -198.17151 -198.17151 -7.8268656e-08 -1.6914199e-08 -4.591036e-08 -1.7198141e-07 -198.17151 0 109700 -198.17151 -198.17151 6.3807245e-09 7.9963995e-09 6.033385e-09 5.112389e-09 -198.17151 0 109753 -198.17151 -198.17151 5.3064907e-10 1.122023e-09 3.9031998e-10 7.9604175e-11 -198.17151 0 Loop time of 4.72525 on 1 procs for 290 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506918 -198.171506918 -198.171506918 Force two-norm initial, final = 1.01365e-06 4.32863e-12 Force max component initial, final = 7.60975e-07 3.60058e-12 Final line search alpha, max atom move = 1 3.60058e-12 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4255 | 4.4255 | 4.4255 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095619 | 0.095619 | 0.095619 | 0.0 | 2.02 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.01 Other | | 0.2034 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109753 -198.17151 -198.17151 1.2156236e-05 -0.00019023755 -1.0332566e-05 0.00023703882 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109753 -198.17151 -198.17151 1.2156236e-05 -0.00019023755 -1.0332566e-05 0.00023703882 -198.17151 0 109761 -198.17151 -198.17151 -1.7974321e-05 -1.2805621e-05 -4.3989584e-05 2.8722408e-06 -198.17151 0 Loop time of 0.142439 on 1 procs for 8 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 = -198.171506895 -198.171506895 -198.171506895 Force two-norm initial, final = 1.01316e-06 1.56896e-07 Force max component initial, final = 7.60659e-07 1.41163e-07 Final line search alpha, max atom move = 1 1.41163e-07 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12038 | 0.12038 | 0.12038 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.02 Other | | 0.02162 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109761 -198.17151 -198.17151 -5.8348395e-06 -0.00020290908 -5.4406178e-05 0.00023981073 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109761 -198.17151 -198.17151 -5.8348395e-06 -0.00020290908 -5.4406178e-05 0.00023981073 -198.17151 0 109767 -198.17151 -198.17151 -9.9518242e-05 -6.6719264e-05 -8.7350516e-05 -0.00014448494 -198.17151 0 Loop time of 0.116164 on 1 procs for 6 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506872 -198.171506872 -198.171506872 Force two-norm initial, final = 1.06002e-06 5.91916e-07 Force max component initial, final = 7.69554e-07 4.63653e-07 Final line search alpha, max atom move = 1 4.63653e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094516 | 0.094516 | 0.094516 | 0.0 | 81.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 17.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.01 Other | | 0.0009789 | | | 0.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109767 -198.17151 -198.17151 -8.7394953e-05 -0.00025668736 -9.7850784e-05 9.2353285e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109767 -198.17151 -198.17151 -8.7394953e-05 -0.00025668736 -9.7850784e-05 9.2353285e-05 -198.17151 0 109800 -198.17151 -198.17151 2.671616e-05 9.1728108e-05 2.8878397e-05 -4.0458026e-05 -198.17151 0 109900 -198.17151 -198.17151 2.3411583e-09 -3.022357e-10 3.9732865e-09 3.3524241e-09 -198.17151 0 109919 -198.17151 -198.17151 4.7877101e-09 1.1914684e-08 5.3059353e-09 -2.8574887e-09 -198.17151 0 Loop time of 2.51604 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506848 -198.171506848 -198.171506848 Force two-norm initial, final = 9.74042e-07 4.33084e-11 Force max component initial, final = 8.23712e-07 3.82343e-11 Final line search alpha, max atom move = 1 3.82343e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3134 | 2.3134 | 2.3134 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064759 | 0.064759 | 0.064759 | 0.0 | 2.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Other | | 0.1375 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109919 -198.17151 -198.17151 1.211185e-05 -0.0001898209 -1.0578595e-05 0.00023673505 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109919 -198.17151 -198.17151 1.211185e-05 -0.0001898209 -1.0578595e-05 0.00023673505 -198.17151 0 109982 -198.17151 -198.17151 -4.5148277e-09 5.6655017e-08 -1.9044998e-08 -5.1154502e-08 -198.17151 0 Loop time of 1.03451 on 1 procs for 63 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 = -198.171506825 -198.171506825 -198.171506825 Force two-norm initial, final = 1.01164e-06 7.26406e-09 Force max component initial, final = 7.59685e-07 1.84478e-09 Final line search alpha, max atom move = 0.5 9.22389e-10 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96436 | 0.96436 | 0.96436 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Other | | 0.04644 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 109982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109982 -198.17151 -198.17151 1.2086362e-05 -0.00018964082 -1.0686614e-05 0.00023658652 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109982 -198.17151 -198.17151 1.2086362e-05 -0.00018964082 -1.0686614e-05 0.00023658652 -198.17151 0 110000 -198.17151 -198.17151 1.3142119e-07 -4.0883918e-05 5.9244075e-05 -1.7965893e-05 -198.17151 0 110051 -198.17151 -198.17151 -1.6048111e-08 -1.2272162e-08 -1.5623133e-08 -2.0249039e-08 -198.17151 0 Loop time of 1.14568 on 1 procs for 69 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506802 -198.171506802 -198.171506802 Force two-norm initial, final = 1.01099e-06 2.8243e-09 Force max component initial, final = 7.59208e-07 8.30651e-10 Final line search alpha, max atom move = 0.5 4.15325e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 3.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Other | | 0.05154 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 110051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110051 -198.17151 -198.17151 1.2058598e-05 -0.00018957447 -1.0766854e-05 0.00023651712 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110051 -198.17151 -198.17151 1.2058598e-05 -0.00018957447 -1.0766854e-05 0.00023651712 -198.17151 0 110058 -198.17151 -198.17151 3.1798131e-05 0.00016701255 -5.0150099e-05 -2.1468063e-05 -198.17151 0 Loop time of 0.119179 on 1 procs for 7 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 = -198.17150678 -198.17150678 -198.17150678 Force two-norm initial, final = 1.01068e-06 5.65695e-07 Force max component initial, final = 7.58985e-07 5.35945e-07 Final line search alpha, max atom move = 1 5.35945e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11769 | 0.11769 | 0.11769 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Other | | 0.001103 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 110058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110058 -198.17151 -198.17151 4.3856567e-05 -2.2414344e-05 -6.0984994e-05 0.00021496904 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110058 -198.17151 -198.17151 4.3856567e-05 -2.2414344e-05 -6.0984994e-05 0.00021496904 -198.17151 0 110100 -198.17151 -198.17151 -3.5750427e-07 1.9623999e-06 -2.6171022e-06 -4.1781055e-07 -198.17151 0 110173 -198.17151 -198.17151 -2.4329395e-08 -5.6567873e-08 -3.7675486e-08 2.1255176e-08 -198.17151 0 Loop time of 1.9048 on 1 procs for 115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506757 -198.171506757 -198.171506757 Force two-norm initial, final = 7.71567e-07 2.36216e-10 Force max component initial, final = 6.89837e-07 1.81527e-10 Final line search alpha, max atom move = 1 1.81527e-10 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057664 | 0.0057664 | 0.0057664 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Other | | 0.09104 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 110173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110173 -198.17151 -198.17151 1.2017904e-05 -0.00018934814 -1.0956239e-05 0.00023635809 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110173 -198.17151 -198.17151 1.2017904e-05 -0.00018934814 -1.0956239e-05 0.00023635809 -198.17151 0 110200 -198.17151 -198.17151 -1.8700778e-07 6.036253e-07 -4.4631672e-07 -7.1833191e-07 -198.17151 0 110300 -198.17151 -198.17151 -1.9988955e-07 1.1845707e-07 -1.0202066e-06 3.0208088e-07 -198.17151 0 110400 -198.17151 -198.17151 -1.6064373e-08 -2.5276349e-08 -1.0009693e-08 -1.2907077e-08 -198.17151 0 110500 -198.17151 -198.17151 -3.9536243e-10 -1.6649893e-09 -6.5167933e-11 5.4406996e-10 -198.17151 0 110508 -198.17151 -198.17151 2.0932602e-10 2.495861e-10 -5.7993903e-11 4.3638586e-10 -198.17151 0 Loop time of 5.47332 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506734 -198.171506734 -198.171506734 Force two-norm initial, final = 1.00985e-06 2.15523e-12 Force max component initial, final = 7.58475e-07 1.40037e-12 Final line search alpha, max atom move = 1 1.40037e-12 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0834 | 5.0834 | 5.0834 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073421 | 0.073421 | 0.073421 | 0.0 | 1.34 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Other | | 0.3156 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 110508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110508 -198.17151 -198.17151 1.2026235e-05 -0.00018915598 -1.1002287e-05 0.00023623697 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110508 -198.17151 -198.17151 1.2026235e-05 -0.00018915598 -1.1002287e-05 0.00023623697 -198.17151 0 110600 -198.17151 -198.17151 1.101244e-09 -1.0640298e-08 -3.1179352e-09 1.7061965e-08 -198.17151 0 110700 -198.17151 -198.17151 -9.2317834e-10 8.4033368e-10 -2.468629e-09 -1.1412397e-09 -198.17151 0 110707 -198.17151 -198.17151 -2.7594576e-11 -1.6183178e-09 2.3813389e-10 1.2974002e-09 -198.17151 0 Loop time of 3.28794 on 1 procs for 199 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506711 -198.171506711 -198.171506711 Force two-norm initial, final = 1.00919e-06 8.19827e-12 Force max component initial, final = 7.58086e-07 5.19319e-12 Final line search alpha, max atom move = 1 5.19319e-12 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9862 | 2.9862 | 2.9862 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 3.40 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Other | | 0.1895 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 110707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110707 -198.17151 -198.17151 1.2009807e-05 -0.00018902253 -1.1085647e-05 0.0002361376 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110707 -198.17151 -198.17151 1.2009807e-05 -0.00018902253 -1.1085647e-05 0.0002361376 -198.17151 0 110800 -198.17151 -198.17151 -1.0075815e-06 -1.5286907e-06 -1.41434e-06 -7.9713837e-08 -198.17151 0 110900 -198.17151 -198.17151 2.0155283e-07 2.295625e-07 2.1166191e-07 1.6343407e-07 -198.17151 0 111000 -198.17151 -198.17151 -8.6648163e-08 -6.6801725e-08 -6.8995657e-08 -1.2414711e-07 -198.17151 0 111100 -198.17151 -198.17151 4.0237962e-07 6.8051836e-07 1.6927833e-07 3.5734217e-07 -198.17151 0 111200 -198.17151 -198.17151 -3.8067638e-11 1.0591352e-09 -4.2632798e-11 -1.1307053e-09 -198.17151 0 111298 -198.17151 -198.17151 1.4542758e-09 7.8825341e-10 3.8654025e-10 3.1880337e-09 -198.17151 0 Loop time of 9.65438 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506688 -198.171506688 -198.171506688 Force two-norm initial, final = 1.0087e-06 1.08787e-11 Force max component initial, final = 7.57767e-07 1.02304e-11 Final line search alpha, max atom move = 1 1.02304e-11 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1176 | 9.1176 | 9.1176 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18388 | 0.18388 | 0.18388 | 0.0 | 1.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.3514 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111298 -198.17151 -198.17151 1.1995065e-05 -0.00018888483 -1.1169145e-05 0.00023603917 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111298 -198.17151 -198.17151 1.1995065e-05 -0.00018888483 -1.1169145e-05 0.00023603917 -198.17151 0 111300 -198.17151 -198.17151 0.0001115738 0.00019798588 7.1887183e-06 0.00012954681 -198.17151 0 111400 -198.17151 -198.17151 -4.6589246e-08 5.0828196e-08 -2.8443182e-10 -1.903115e-07 -198.17151 0 111500 -198.17151 -198.17151 -7.5588173e-10 8.8618506e-11 -4.8608849e-10 -1.8701752e-09 -198.17151 0 111600 -198.17151 -198.17151 3.8153245e-10 1.8191087e-09 -2.9297892e-10 -3.8153246e-10 -198.17151 0 111606 -198.17151 -198.17151 3.8064406e-10 2.9695063e-10 -3.7380095e-10 1.2187825e-09 -198.17151 0 Loop time of 5.10813 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506665 -198.171506665 -198.171506665 Force two-norm initial, final = 1.0082e-06 4.82686e-12 Force max component initial, final = 7.57451e-07 3.91108e-12 Final line search alpha, max atom move = 1 3.91108e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7017 | 4.7017 | 4.7017 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17454 | 0.17454 | 0.17454 | 0.0 | 3.42 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.41 Other | | 0.2107 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111606 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111606 -198.17151 -198.17151 1.1977796e-05 -0.00018874995 -1.125357e-05 0.00023593691 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111606 -198.17151 -198.17151 1.1977796e-05 -0.00018874995 -1.125357e-05 0.00023593691 -198.17151 0 111700 -198.17151 -198.17151 -1.3083869e-09 -6.9641045e-10 4.3556756e-10 -3.6643178e-09 -198.17151 0 111775 -198.17151 -198.17151 -2.4353528e-09 -5.1332512e-09 -2.6992537e-09 5.2644653e-10 -198.17151 0 Loop time of 2.77627 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506643 -198.171506643 -198.171506643 Force two-norm initial, final = 1.00771e-06 1.99545e-11 Force max component initial, final = 7.57123e-07 1.64726e-11 Final line search alpha, max atom move = 1 1.64726e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5625 | 2.5625 | 2.5625 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049044 | 0.049044 | 0.049044 | 0.0 | 1.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Other | | 0.1643 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111775 -198.17151 -198.17151 1.1958761e-05 -0.00018862011 -1.1339558e-05 0.00023583596 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111775 -198.17151 -198.17151 1.1958761e-05 -0.00018862011 -1.1339558e-05 0.00023583596 -198.17151 0 111800 -198.17151 -198.17151 4.5930533e-06 3.1135702e-05 6.1899958e-06 -2.3546538e-05 -198.17151 0 111810 -198.17151 -198.17151 -2.9309047e-07 -3.3129054e-07 -2.8865126e-07 -2.5932961e-07 -198.17151 0 Loop time of 0.588562 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150662 -198.17150662 -198.17150662 Force two-norm initial, final = 1.00722e-06 1.37674e-08 Force max component initial, final = 7.56799e-07 5.70185e-09 Final line search alpha, max atom move = 0.5 2.85092e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52013 | 0.52013 | 0.52013 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 3.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Other | | 0.04619 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111810 -198.17151 -198.17151 1.1651891e-05 -0.000188811 -1.1709153e-05 0.00023547582 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111810 -198.17151 -198.17151 1.1651891e-05 -0.000188811 -1.1709153e-05 0.00023547582 -198.17151 0 111844 -198.17151 -198.17151 6.5780701e-09 2.204547e-08 1.7815498e-09 -4.0928094e-09 -198.17151 0 Loop time of 0.565429 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506598 -198.171506598 -198.171506598 Force two-norm initial, final = 1.00685e-06 2.53104e-08 Force max component initial, final = 7.55644e-07 1.0312e-08 Final line search alpha, max atom move = 0.5 5.15599e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52179 | 0.52179 | 0.52179 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Other | | 0.04185 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111844 -198.17151 -198.17151 1.1935336e-05 -0.00018832233 -1.1502426e-05 0.00023563076 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111844 -198.17151 -198.17151 1.1935336e-05 -0.00018832233 -1.1502426e-05 0.00023563076 -198.17151 0 111883 -198.17151 -198.17151 -3.9293006e-08 1.1046701e-05 5.2059827e-06 -1.6370563e-05 -198.17151 0 Loop time of 0.657187 on 1 procs for 39 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506575 -198.171506575 -198.171506575 Force two-norm initial, final = 1.00614e-06 7.08926e-08 Force max component initial, final = 7.56141e-07 5.25333e-08 Final line search alpha, max atom move = 1 5.25333e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5879 | 0.5879 | 0.5879 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Other | | 0.06727 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111883 -198.17151 -198.17151 1.1873287e-05 -0.00017716233 -6.3818736e-06 0.00021916406 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111883 -198.17151 -198.17151 1.1873287e-05 -0.00017716233 -6.3818736e-06 0.00021916406 -198.17151 0 111900 -198.17151 -198.17151 9.8180358e-08 9.9260463e-08 3.0829535e-07 -1.1301474e-07 -198.17151 0 111997 -198.17151 -198.17151 1.2178139e-09 9.5582666e-10 1.6128436e-09 1.0847714e-09 -198.17151 0 Loop time of 1.88783 on 1 procs for 114 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 = -198.171506552 -198.171506552 -198.171506552 Force two-norm initial, final = 9.44955e-07 1.15246e-11 Force max component initial, final = 7.03299e-07 5.17563e-12 Final line search alpha, max atom move = 1 5.17563e-12 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7012 | 1.7012 | 1.7012 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 2.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Other | | 0.14 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 111997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111997 -198.17151 -198.17151 1.1897559e-05 -0.00018807284 -1.1669909e-05 0.00023543542 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111997 -198.17151 -198.17151 1.1897559e-05 -0.00018807284 -1.1669909e-05 0.00023543542 -198.17151 0 112000 -198.17151 -198.17151 -0.00016529422 1.3138393e-05 -0.00047138306 -3.7637996e-05 -198.17151 0 112066 -198.17151 -198.17151 3.858911e-09 -2.6996254e-07 3.1188999e-07 -3.0350717e-08 -198.17151 0 Loop time of 1.13205 on 1 procs for 69 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150653 -198.17150653 -198.17150653 Force two-norm initial, final = 1.00523e-06 4.17966e-09 Force max component initial, final = 7.55514e-07 1.16098e-09 Final line search alpha, max atom move = 0.5 5.80492e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 2.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.07189 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112066 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112066 -198.17151 -198.17151 1.1884002e-05 -0.00018820844 -1.1443289e-05 0.00023530373 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112066 -198.17151 -198.17151 1.1884002e-05 -0.00018820844 -1.1443289e-05 0.00023530373 -198.17151 0 112100 -198.17151 -198.17151 7.3576218e-07 7.3298402e-07 7.5344036e-07 7.2086215e-07 -198.17151 0 112101 -198.17151 -198.17151 7.3576218e-07 7.3298402e-07 7.5344036e-07 7.2086215e-07 -198.17151 0 Loop time of 0.56828 on 1 procs for 35 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506508 -198.171506508 -198.171506508 Force two-norm initial, final = 1.00518e-06 1.44309e-08 Force max component initial, final = 7.55091e-07 5.5911e-09 Final line search alpha, max atom move = 0.5 2.79555e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54061 | 0.54061 | 0.54061 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.90 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Other | | 0.005389 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112101 -198.17151 -198.17151 1.2599681e-05 -0.00018707015 -1.1085428e-05 0.00023595462 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112101 -198.17151 -198.17151 1.2599681e-05 -0.00018707015 -1.1085428e-05 0.00023595462 -198.17151 0 112200 -198.17151 -198.17151 1.2938027e-08 -9.0100317e-08 1.5505894e-08 1.134085e-07 -198.17151 0 112300 -198.17151 -198.17151 1.4775972e-09 1.4835463e-09 -5.048093e-09 7.9973383e-09 -198.17151 0 112399 -198.17151 -198.17151 4.9640027e-10 -1.4447054e-09 1.4088381e-09 1.5250681e-09 -198.17151 0 Loop time of 4.92426 on 1 procs for 298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506485 -198.171506485 -198.171506485 Force two-norm initial, final = 1.00458e-06 1.07842e-11 Force max component initial, final = 7.5718e-07 4.89395e-12 Final line search alpha, max atom move = 1 4.89395e-12 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5284 | 4.5284 | 4.5284 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.72 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.01 Other | | 0.3598 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112399 -198.17151 -198.17151 1.1848211e-05 -0.00018766929 -1.1921113e-05 0.00023513504 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112399 -198.17151 -198.17151 1.1848211e-05 -0.00018766929 -1.1921113e-05 0.00023513504 -198.17151 0 112400 -198.17151 -198.17151 -1.0934066e-05 -1.0114843e-05 1.500294e-05 -3.7690296e-05 -198.17151 0 112500 -198.17151 -198.17151 4.790753e-07 2.3477347e-06 -7.3083443e-07 -1.796744e-07 -198.17151 0 112512 -198.17151 -198.17151 2.0686848e-07 6.8318266e-07 3.2065588e-07 -3.832331e-07 -198.17151 0 Loop time of 1.87869 on 1 procs for 113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506463 -198.171506463 -198.171506463 Force two-norm initial, final = 1.00375e-06 3.46367e-09 Force max component initial, final = 7.5455e-07 2.19234e-09 Final line search alpha, max atom move = 1 2.19234e-09 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 1.17 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Other | | 0.03817 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112512 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112512 -198.17151 -198.17151 1.2038367e-05 -0.00018684935 -1.1685522e-05 0.00023464998 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112512 -198.17151 -198.17151 1.2038367e-05 -0.00018684935 -1.1685522e-05 0.00023464998 -198.17151 0 112583 -198.17151 -198.17151 1.0181372e-08 2.933752e-07 -3.871496e-07 1.2431851e-07 -198.17151 0 Loop time of 1.17942 on 1 procs for 71 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150644 -198.17150644 -198.17150644 Force two-norm initial, final = 1.001e-06 4.4365e-09 Force max component initial, final = 7.52994e-07 1.27798e-09 Final line search alpha, max atom move = 0.5 6.3899e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Other | | 0.03135 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112583 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112583 -198.17151 -198.17151 1.1825485e-05 -0.00018710384 -1.2476975e-05 0.00023505727 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112583 -198.17151 -198.17151 1.1825485e-05 -0.00018710384 -1.2476975e-05 0.00023505727 -198.17151 0 112600 -198.17151 -198.17151 1.9770011e-07 5.3806527e-07 6.2711469e-07 -5.7207962e-07 -198.17151 0 112700 -198.17151 -198.17151 -1.8198429e-06 -1.5079796e-07 5.8530673e-06 -1.1161798e-05 -198.17151 0 112800 -198.17151 -198.17151 -3.4655234e-08 -1.1929854e-07 -1.8438298e-07 1.9971582e-07 -198.17151 0 112900 -198.17151 -198.17151 -8.4384755e-08 -1.0727639e-08 -3.8504933e-08 -2.0392169e-07 -198.17151 0 112903 -198.17151 -198.17151 -4.5014299e-08 -4.1808365e-08 -2.4195103e-08 -6.9039428e-08 -198.17151 0 Loop time of 5.23879 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506418 -198.171506418 -198.171506418 Force two-norm initial, final = 1.00259e-06 2.81615e-10 Force max component initial, final = 7.54301e-07 2.21548e-10 Final line search alpha, max atom move = 1 2.21548e-10 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.92 | 4.92 | 4.92 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097355 | 0.097355 | 0.097355 | 0.0 | 1.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.01 Other | | 0.2206 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112903 -198.17151 -198.17151 1.1754106e-05 -0.00018730369 -1.2197663e-05 0.00023476367 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112903 -198.17151 -198.17151 1.1754106e-05 -0.00018730369 -1.2197663e-05 0.00023476367 -198.17151 0 112934 -198.17151 -198.17151 -3.8382049e-06 8.8387549e-06 4.0887141e-06 -2.4442084e-05 -198.17151 0 Loop time of 0.514793 on 1 procs for 31 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 = -198.171506396 -198.171506396 -198.171506396 Force two-norm initial, final = 1.00218e-06 8.55238e-08 Force max component initial, final = 7.53358e-07 7.84348e-08 Final line search alpha, max atom move = 1 7.84348e-08 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50841 | 0.50841 | 0.50841 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Other | | 0.004819 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 112934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112934 -198.17151 -198.17151 7.9446743e-06 -0.00017828783 -8.1684738e-06 0.00021029033 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112934 -198.17151 -198.17151 7.9446743e-06 -0.00017828783 -8.1684738e-06 0.00021029033 -198.17151 0 113000 -198.17151 -198.17151 -5.4906638e-07 -3.5906797e-07 -7.4376261e-07 -5.4436855e-07 -198.17151 0 113100 -198.17151 -198.17151 -8.8432015e-09 -8.6247894e-09 -8.6013482e-09 -9.303467e-09 -198.17151 0 113135 -198.17151 -198.17151 2.6004647e-09 2.4986005e-09 1.6304854e-09 3.6723081e-09 -198.17151 0 Loop time of 3.32387 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506374 -198.171506374 -198.171506374 Force two-norm initial, final = 9.26042e-07 2.38588e-11 Force max component initial, final = 6.74823e-07 1.17845e-11 Final line search alpha, max atom move = 1 1.17845e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1109 | 3.1109 | 3.1109 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03034 | 0.03034 | 0.03034 | 0.0 | 0.91 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Other | | 0.1822 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113135 -198.17151 -198.17151 1.1769271e-05 -0.0001869888 -1.2339168e-05 0.00023463578 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113135 -198.17151 -198.17151 1.1769271e-05 -0.0001869888 -1.2339168e-05 0.00023463578 -198.17151 0 113200 -198.17151 -198.17151 -1.3916795e-05 5.1405042e-07 -3.7559553e-06 -3.8508481e-05 -198.17151 0 113300 -198.17151 -198.17151 -3.5482685e-08 5.2960827e-09 4.7633995e-09 -1.1650754e-07 -198.17151 0 113400 -198.17151 -198.17151 -1.7190087e-08 -1.1271215e-08 -1.5251521e-08 -2.5047526e-08 -198.17151 0 113469 -198.17151 -198.17151 -5.1991392e-10 -2.3405191e-10 -9.0667811e-09 7.7410913e-09 -198.17151 0 Loop time of 5.51951 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506352 -198.171506352 -198.171506352 Force two-norm initial, final = 1.00127e-06 3.92497e-11 Force max component initial, final = 7.52948e-07 2.90954e-11 Final line search alpha, max atom move = 1 2.90954e-11 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0304 | 5.0304 | 5.0304 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 2.44 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.3535 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113469 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113469 -198.17151 -198.17151 1.1749963e-05 -0.00018685619 -1.2433525e-05 0.0002345396 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113469 -198.17151 -198.17151 1.1749963e-05 -0.00018685619 -1.2433525e-05 0.0002345396 -198.17151 0 113500 -198.17151 -198.17151 -8.8699465e-06 -8.8636937e-06 -8.9454825e-06 -8.8006634e-06 -198.17151 0 113600 -198.17151 -198.17151 -5.103105e-10 -2.4971334e-10 -1.9394909e-10 -1.0872691e-09 -198.17151 0 113660 -198.17151 -198.17151 7.5264909e-10 8.020736e-10 3.2856797e-10 1.1273057e-09 -198.17151 0 Loop time of 3.11466 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150633 -198.17150633 -198.17150633 Force two-norm initial, final = 1.00079e-06 7.13152e-12 Force max component initial, final = 7.52639e-07 3.61753e-12 Final line search alpha, max atom move = 1 3.61753e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8715 | 2.8715 | 2.8715 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029881 | 0.029881 | 0.029881 | 0.0 | 0.96 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Other | | 0.2128 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113660 -198.17151 -198.17151 1.1735016e-05 -0.00018671984 -1.2507797e-05 0.00023443269 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113660 -198.17151 -198.17151 1.1735016e-05 -0.00018671984 -1.2507797e-05 0.00023443269 -198.17151 0 113699 -198.17151 -198.17151 -2.0204601e-08 5.5465171e-09 6.0525172e-09 -7.2212838e-08 -198.17151 0 Loop time of 0.64001 on 1 procs for 39 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506308 -198.171506308 -198.171506308 Force two-norm initial, final = 1.00028e-06 1.36696e-08 Force max component initial, final = 7.52296e-07 3.89454e-09 Final line search alpha, max atom move = 0.5 1.94727e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61159 | 0.61159 | 0.61159 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.02646 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113699 -198.17151 -198.17151 1.1697816e-05 -0.00018657982 -1.2585777e-05 0.00023425904 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113699 -198.17151 -198.17151 1.1697816e-05 -0.00018657982 -1.2585777e-05 0.00023425904 -198.17151 0 113700 -198.17151 -198.17151 -1.0804088e-05 -9.8080914e-06 1.4956882e-05 -3.7561054e-05 -198.17151 0 113739 -198.17151 -198.17151 -7.3771571e-07 -4.415327e-07 -1.065248e-06 -7.0636641e-07 -198.17151 0 Loop time of 0.659822 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506285 -198.171506285 -198.171506285 Force two-norm initial, final = 9.99692e-07 2.39104e-08 Force max component initial, final = 7.51739e-07 6.7701e-09 Final line search alpha, max atom move = 0.5 3.38505e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61074 | 0.61074 | 0.61074 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 3.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Other | | 0.02652 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113739 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113739 -198.17151 -198.17151 1.0964133e-05 -0.00018689159 -1.3740686e-05 0.00023352468 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113739 -198.17151 -198.17151 1.0964133e-05 -0.00018689159 -1.3740686e-05 0.00023352468 -198.17151 0 113800 -198.17151 -198.17151 -2.2919362e-06 -2.1062839e-06 -2.1373512e-06 -2.6321736e-06 -198.17151 0 113811 -198.17151 -198.17151 -2.4330262e-08 1.3469384e-07 5.4058189e-08 -2.6174281e-07 -198.17151 0 Loop time of 1.20049 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506264 -198.171506264 -198.171506264 Force two-norm initial, final = 9.98549e-07 7.80599e-09 Force max component initial, final = 7.49382e-07 1.94842e-09 Final line search alpha, max atom move = 0.5 9.74211e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 2.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Other | | 0.08858 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113811 -198.17151 -198.17151 1.1661288e-05 -0.00018618004 -1.2705127e-05 0.00023386903 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113811 -198.17151 -198.17151 1.1661288e-05 -0.00018618004 -1.2705127e-05 0.00023386903 -198.17151 0 113900 -198.17151 -198.17151 6.9770342e-10 1.5550909e-09 1.4328226e-09 -8.9480318e-10 -198.17151 0 113902 -198.17151 -198.17151 -1.8597768e-08 -4.7817106e-09 -4.3452573e-08 -7.5590212e-09 -198.17151 0 Loop time of 1.5063 on 1 procs for 91 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506242 -198.171506242 -198.171506242 Force two-norm initial, final = 9.97458e-07 1.50522e-10 Force max component initial, final = 7.50487e-07 1.3944e-10 Final line search alpha, max atom move = 1 1.3944e-10 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 2.48 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Other | | 0.05507 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 113902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113902 -198.17151 -198.17151 1.1650814e-05 -0.00018618421 -1.288624e-05 0.00023402289 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113902 -198.17151 -198.17151 1.1650814e-05 -0.00018618421 -1.288624e-05 0.00023402289 -198.17151 0 114000 -198.17151 -198.17151 -8.449875e-09 1.7913698e-08 -3.0823468e-08 -1.2439855e-08 -198.17151 0 114100 -198.17151 -198.17151 -5.4618776e-10 -1.1177133e-09 -5.5815368e-10 3.7303698e-11 -198.17151 0 114200 -198.17151 -198.17151 3.6035503e-10 1.360008e-10 4.9980948e-10 4.4525481e-10 -198.17151 0 114292 -198.17151 -198.17151 1.0067615e-10 4.2164071e-10 3.0938443e-11 -1.505507e-10 -198.17151 0 Loop time of 6.32679 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150622 -198.17150622 -198.17150622 Force two-norm initial, final = 9.98294e-07 1.87228e-12 Force max component initial, final = 7.50981e-07 1.35305e-12 Final line search alpha, max atom move = 1 1.35305e-12 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8154 | 5.8154 | 5.8154 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 1.59 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.4097 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114292 -198.17151 -198.17151 1.1653317e-05 -0.00018604369 -1.2926417e-05 0.00023393006 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114292 -198.17151 -198.17151 1.1653317e-05 -0.00018604369 -1.2926417e-05 0.00023393006 -198.17151 0 114300 -198.17151 -198.17151 -1.4062437e-06 8.1000051e-06 -3.7908915e-05 2.5590179e-05 -198.17151 0 114400 -198.17151 -198.17151 4.5287957e-07 3.232551e-07 -7.6491374e-08 1.111875e-06 -198.17151 0 114450 -198.17151 -198.17151 -7.1019347e-09 -1.3362973e-08 1.5394589e-09 -9.4822898e-09 -198.17151 0 Loop time of 2.56387 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506198 -198.171506198 -198.171506198 Force two-norm initial, final = 9.97807e-07 7.06026e-11 Force max component initial, final = 7.50683e-07 4.28819e-11 Final line search alpha, max atom move = 1 4.28819e-11 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3731 | 2.3731 | 2.3731 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044359 | 0.044359 | 0.044359 | 0.0 | 1.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Other | | 0.146 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114450 -198.17151 -198.17151 1.1629889e-05 -0.0001859222 -1.3008579e-05 0.00023382045 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114450 -198.17151 -198.17151 1.1629889e-05 -0.0001859222 -1.3008579e-05 0.00023382045 -198.17151 0 114496 -198.17151 -198.17151 7.4397919e-09 -1.4820376e-06 1.6345313e-06 -1.3017432e-07 -198.17151 0 Loop time of 0.774456 on 1 procs for 46 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506176 -198.171506176 -198.171506176 Force two-norm initial, final = 9.97318e-07 1.49274e-08 Force max component initial, final = 7.50332e-07 5.24522e-09 Final line search alpha, max atom move = 1 5.24522e-09 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70389 | 0.70389 | 0.70389 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043043 | 0.043043 | 0.043043 | 0.0 | 5.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Other | | 0.02743 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114496 -198.17151 -198.17151 1.1628259e-05 -0.00018725549 -1.1459248e-05 0.00023359952 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114496 -198.17151 -198.17151 1.1628259e-05 -0.00018725549 -1.1459248e-05 0.00023359952 -198.17151 0 114500 -198.17151 -198.17151 8.1431522e-08 -1.4174994e-07 4.1846394e-07 -3.241943e-08 -198.17151 0 114532 -198.17151 -198.17151 6.6475711e-06 3.9237637e-05 -2.8498765e-05 9.203842e-06 -198.17151 0 Loop time of 0.591839 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506154 -198.171506154 -198.171506154 Force two-norm initial, final = 9.99246e-07 1.59779e-07 Force max component initial, final = 7.49623e-07 1.25914e-07 Final line search alpha, max atom move = 1 1.25914e-07 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56804 | 0.56804 | 0.56804 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Other | | 0.02186 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114532 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114532 -198.17151 -198.17151 1.8252154e-05 -0.00014640056 -4.1676186e-05 0.00024283321 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114532 -198.17151 -198.17151 1.8252154e-05 -0.00014640056 -4.1676186e-05 0.00024283321 -198.17151 0 114595 -198.17151 -198.17151 4.6465146e-05 2.4683344e-05 3.4926118e-05 7.9785976e-05 -198.17151 0 Loop time of 1.01661 on 1 procs for 63 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506133 -198.171506133 -198.171506133 Force two-norm initial, final = 9.59213e-07 2.90856e-07 Force max component initial, final = 7.79254e-07 2.56034e-07 Final line search alpha, max atom move = 1 2.56034e-07 Iterations, force evaluations = 63 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031137 | 0.0031137 | 0.0031137 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Other | | 0.009631 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114595 -198.17151 -198.17151 5.8053516e-05 -0.00016081957 2.1665039e-05 0.00031331508 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114595 -198.17151 -198.17151 5.8053516e-05 -0.00016081957 2.1665039e-05 0.00031331508 -198.17151 0 114600 -198.17151 -198.17151 8.8895949e-08 -2.6895587e-06 -2.3023379e-08 2.97927e-06 -198.17151 0 114700 -198.17151 -198.17151 4.9588279e-08 -4.522494e-08 1.0087521e-07 9.3114567e-08 -198.17151 0 114800 -198.17151 -198.17151 2.8087804e-08 3.5804419e-09 3.4587421e-08 4.6095551e-08 -198.17151 0 114900 -198.17151 -198.17151 1.0517919e-09 2.0379343e-09 -1.6518432e-09 2.7692846e-09 -198.17151 0 114943 -198.17151 -198.17151 -3.2471114e-09 -2.3585349e-10 -4.1924493e-09 -5.3130315e-09 -198.17151 0 Loop time of 5.70383 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506111 -198.171506111 -198.171506111 Force two-norm initial, final = 1.16455e-06 2.17902e-11 Force max component initial, final = 1.00543e-06 1.70496e-11 Final line search alpha, max atom move = 1 1.70496e-11 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3184 | 5.3184 | 5.3184 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1193 | 0.1193 | 0.1193 | 0.0 | 2.09 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.01 Other | | 0.2653 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114943 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114943 -198.17151 -198.17151 1.1568927e-05 -0.00018536779 -1.3348965e-05 0.00023342353 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114943 -198.17151 -198.17151 1.1568927e-05 -0.00018536779 -1.3348965e-05 0.00023342353 -198.17151 0 114981 -198.17151 -198.17151 1.451729e-05 -7.5378906e-07 7.2709335e-06 3.7034726e-05 -198.17151 0 Loop time of 0.634098 on 1 procs for 38 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506089 -198.171506089 -198.171506089 Force two-norm initial, final = 9.95331e-07 1.21731e-07 Force max component initial, final = 7.49058e-07 1.18845e-07 Final line search alpha, max atom move = 1 1.18845e-07 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54866 | 0.54866 | 0.54866 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059064 | 0.059064 | 0.059064 | 0.0 | 9.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Other | | 0.02628 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 114981 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114981 -198.17151 -198.17151 2.6073228e-05 -0.00018598603 -6.1575005e-06 0.00027036322 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114981 -198.17151 -198.17151 2.6073228e-05 -0.00018598603 -6.1575005e-06 0.00027036322 -198.17151 0 115000 -198.17151 -198.17151 -2.9004988e-08 -1.7055121e-05 -9.6552781e-06 2.6623384e-05 -198.17151 0 115045 -198.17151 -198.17151 9.7534008e-09 -9.1929982e-08 -4.4950973e-08 1.6614116e-07 -198.17151 0 Loop time of 1.05814 on 1 procs for 64 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506068 -198.171506068 -198.171506068 Force two-norm initial, final = 1.08785e-06 8.85575e-09 Force max component initial, final = 8.67598e-07 2.18987e-09 Final line search alpha, max atom move = 0.5 1.09494e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9633 | 0.9633 | 0.9633 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 2.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Other | | 0.07099 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 115045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115045 -198.17151 -198.17151 1.1549503e-05 -0.00018518885 -1.3557063e-05 0.00023339442 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115045 -198.17151 -198.17151 1.1549503e-05 -0.00018518885 -1.3557063e-05 0.00023339442 -198.17151 0 115100 -198.17151 -198.17151 -1.7968864e-06 -3.1703636e-07 -7.1883417e-07 -4.3547885e-06 -198.17151 0 115200 -198.17151 -198.17151 1.0090006e-05 1.30582e-05 1.449213e-05 2.719687e-06 -198.17151 0 115300 -198.17151 -198.17151 8.1642009e-07 -2.3011771e-06 4.2378547e-08 4.7080588e-06 -198.17151 0 115400 -198.17151 -198.17151 3.3963685e-06 3.7657693e-06 3.7086495e-06 2.7146867e-06 -198.17151 0 115500 -198.17151 -198.17151 -4.2804964e-09 -8.8636401e-09 -7.5782697e-09 3.6004206e-09 -198.17151 0 115534 -198.17151 -198.17151 -6.4048875e-10 -1.0349435e-08 2.3390056e-08 -1.4962087e-08 -198.17151 0 Loop time of 7.94457 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506046 -198.171506046 -198.171506046 Force two-norm initial, final = 9.95035e-07 9.76851e-11 Force max component initial, final = 7.48964e-07 7.50589e-11 Final line search alpha, max atom move = 1 7.50589e-11 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3066 | 7.3066 | 7.3066 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 1.94 Output | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.26 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.01 Other | | 0.4622 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 115534 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115534 -198.17151 -198.17151 1.152291e-05 -0.00018497194 -1.3572358e-05 0.00023311303 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115534 -198.17151 -198.17151 1.152291e-05 -0.00018497194 -1.3572358e-05 0.00023311303 -198.17151 0 115600 -198.17151 -198.17151 2.726117e-08 -2.8930489e-07 3.0867744e-07 6.2410951e-08 -198.17151 0 115697 -198.17151 -198.17151 1.2243834e-09 2.863252e-09 1.139316e-09 -3.2941789e-10 -198.17151 0 Loop time of 2.66469 on 1 procs for 163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506025 -198.171506025 -198.171506025 Force two-norm initial, final = 9.93847e-07 1.06174e-11 Force max component initial, final = 7.48061e-07 9.1882e-12 Final line search alpha, max atom move = 1 9.1882e-12 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4721 | 2.4721 | 2.4721 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049 | 0.049 | 0.049 | 0.0 | 1.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Other | | 0.1432 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 115697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115697 -198.17151 -198.17151 1.1508556e-05 -0.00018482344 -1.3678287e-05 0.00023302739 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115697 -198.17151 -198.17151 1.1508556e-05 -0.00018482344 -1.3678287e-05 0.00023302739 -198.17151 0 115700 -198.17151 -198.17151 -0.00016875542 1.4877816e-05 -0.00048005663 -4.108744e-05 -198.17151 0 115800 -198.17151 -198.17151 8.0595713e-07 -4.6581494e-06 2.326309e-06 4.7497119e-06 -198.17151 0 115900 -198.17151 -198.17151 1.8859743e-08 -2.2405563e-08 6.8187102e-08 1.0797691e-08 -198.17151 0 116000 -198.17151 -198.17151 9.1733389e-08 -6.1905207e-08 4.9981178e-08 2.871242e-07 -198.17151 0 116100 -198.17151 -198.17151 -1.5830474e-09 -1.4767983e-08 2.69323e-09 7.3256105e-09 -198.17151 0 116200 -198.17151 -198.17151 1.1303392e-09 8.5092127e-10 8.3069924e-10 1.7093971e-09 -198.17151 0 116226 -198.17151 -198.17151 7.986046e-10 -1.8987856e-10 -1.7235354e-09 4.3092277e-09 -198.17151 0 Loop time of 8.71856 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506003 -198.171506003 -198.171506003 Force two-norm initial, final = 9.93366e-07 1.5523e-11 Force max component initial, final = 7.47787e-07 1.38283e-11 Final line search alpha, max atom move = 1 1.38283e-11 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0676 | 8.0676 | 8.0676 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.66 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.01 Other | | 0.5053 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116226 -198.17151 -198.17151 1.1491938e-05 -0.00018469115 -1.3764818e-05 0.00023293178 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116226 -198.17151 -198.17151 1.1491938e-05 -0.00018469115 -1.3764818e-05 0.00023293178 -198.17151 0 116291 -198.17151 -198.17151 -5.6170264e-09 8.9045623e-08 -9.2843811e-08 -1.3052891e-08 -198.17151 0 Loop time of 1.06129 on 1 procs for 65 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505982 -198.171505982 -198.171505982 Force two-norm initial, final = 9.92891e-07 7.1631e-09 Force max component initial, final = 7.4748e-07 1.77086e-09 Final line search alpha, max atom move = 0.5 8.85429e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90971 | 0.90971 | 0.90971 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Other | | 0.1076 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116291 -198.17151 -198.17151 1.1469281e-05 -0.00018446665 -1.3939607e-05 0.0002328141 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116291 -198.17151 -198.17151 1.1469281e-05 -0.00018446665 -1.3939607e-05 0.0002328141 -198.17151 0 116300 -198.17151 -198.17151 4.2184098e-08 -1.2442475e-06 5.8951949e-06 -4.5243952e-06 -198.17151 0 116400 -198.17151 -198.17151 1.867594e-09 1.248071e-09 -1.2604972e-09 5.6152081e-09 -198.17151 0 116500 -198.17151 -198.17151 5.7012468e-09 -1.1743636e-09 8.5249529e-09 9.7531512e-09 -198.17151 0 116600 -198.17151 -198.17151 6.4599086e-11 -8.2559272e-10 2.3435886e-09 -1.3241987e-09 -198.17151 0 116620 -198.17151 -198.17151 -1.302398e-10 -5.1946576e-11 5.3887121e-11 -3.9265995e-10 -198.17151 0 Loop time of 5.36715 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150596 -198.17150596 -198.17150596 Force two-norm initial, final = 9.92247e-07 1.4314e-12 Force max component initial, final = 7.47102e-07 1.26005e-12 Final line search alpha, max atom move = 1 1.26005e-12 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9774 | 4.9774 | 4.9774 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1385 | 0.1385 | 0.1385 | 0.0 | 2.58 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.2504 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116620 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116620 -198.17151 -198.17151 1.1458538e-05 -0.00018442047 -1.3930409e-05 0.00023272649 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116620 -198.17151 -198.17151 1.1458538e-05 -0.00018442047 -1.3930409e-05 0.00023272649 -198.17151 0 116700 -198.17151 -198.17151 1.2135902e-08 -1.0528987e-08 -8.3912876e-09 5.5327981e-08 -198.17151 0 116748 -198.17151 -198.17151 5.6587064e-09 8.8135286e-09 5.948121e-09 2.2144695e-09 -198.17151 0 Loop time of 2.11646 on 1 procs for 128 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 = -198.171505939 -198.171505939 -198.171505939 Force two-norm initial, final = 9.91895e-07 6.66557e-11 Force max component initial, final = 7.46821e-07 2.82827e-11 Final line search alpha, max atom move = 1 2.82827e-11 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0207 | 2.0207 | 2.0207 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 1.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Other | | 0.06865 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116748 -198.17151 -198.17151 1.1448142e-05 -0.00018427626 -1.4008134e-05 0.00023262882 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116748 -198.17151 -198.17151 1.1448142e-05 -0.00018427626 -1.4008134e-05 0.00023262882 -198.17151 0 116800 -198.17151 -198.17151 -4.2548479e-06 -6.1228111e-06 4.1769767e-07 -7.0594302e-06 -198.17151 0 116900 -198.17151 -198.17151 1.454592e-05 2.1194161e-05 5.9950192e-06 1.6448579e-05 -198.17151 0 116990 -198.17151 -198.17151 -1.2674902e-07 -1.2954021e-06 4.7757433e-08 8.6739755e-07 -198.17151 0 Loop time of 4.00979 on 1 procs for 242 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505918 -198.171505918 -198.171505918 Force two-norm initial, final = 9.91394e-07 5.18884e-09 Force max component initial, final = 7.46508e-07 4.15695e-09 Final line search alpha, max atom move = 1 4.15695e-09 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6648 | 3.6648 | 3.6648 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 2.68 Output | 0.020413 | 0.020413 | 0.020413 | 0.0 | 0.51 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.01 Other | | 0.2168 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116990 -198.17151 -198.17151 1.1299522e-05 -0.00018544516 -1.4049994e-05 0.00023339372 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116990 -198.17151 -198.17151 1.1299522e-05 -0.00018544516 -1.4049994e-05 0.00023339372 -198.17151 0 116992 -198.17151 -198.17151 0.0001146578 0.00020571456 3.9898734e-06 0.00013426896 -198.17151 0 Loop time of 0.0476139 on 1 procs for 2 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505896 -198.171505896 -198.171505896 Force two-norm initial, final = 9.95513e-07 8.30227e-07 Force max component initial, final = 7.48962e-07 6.6014e-07 Final line search alpha, max atom move = 1 6.6014e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047105 | 0.047105 | 0.047105 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01 Other | | 0.0003676 | | | 0.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 116992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116992 -198.17151 -198.17151 0.00012606789 2.1700031e-05 -1.0191468e-05 0.00036669509 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116992 -198.17151 -198.17151 0.00012606789 2.1700031e-05 -1.0191468e-05 0.00036669509 -198.17151 0 117000 -198.17151 -198.17151 -2.889066e-07 -5.5926975e-05 5.4505078e-05 5.5517721e-07 -198.17151 0 117035 -198.17151 -198.17151 1.0671245e-05 1.7310052e-05 2.0566705e-05 -5.8630211e-06 -198.17151 0 Loop time of 0.725723 on 1 procs for 43 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 = -198.171505875 -198.171505875 -198.171505875 Force two-norm initial, final = 1.29365e-06 9.44861e-08 Force max component initial, final = 1.17673e-06 6.59987e-08 Final line search alpha, max atom move = 1 6.59987e-08 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68436 | 0.68436 | 0.68436 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Other | | 0.03907 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 117035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117035 -198.17151 -198.17151 2.2065096e-05 -0.00016656913 6.3016672e-06 0.00022646275 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117035 -198.17151 -198.17151 2.2065096e-05 -0.00016656913 6.3016672e-06 0.00022646275 -198.17151 0 117100 -198.17151 -198.17151 -4.7616654e-09 -9.217958e-08 -2.5653398e-07 3.3442857e-07 -198.17151 0 117105 -198.17151 -198.17151 -1.2552324e-07 -3.6903853e-08 -1.9623727e-07 -1.4342859e-07 -198.17151 0 Loop time of 1.14662 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505854 -198.171505854 -198.171505854 Force two-norm initial, final = 9.42991e-07 3.90931e-09 Force max component initial, final = 7.26721e-07 1.07189e-09 Final line search alpha, max atom move = 0.5 5.35944e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044043 | 0.044043 | 0.044043 | 0.0 | 3.84 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Other | | 0.07165 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 117105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117105 -198.17151 -198.17151 1.1252134e-05 -0.00018378074 -1.4544969e-05 0.00023208211 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117105 -198.17151 -198.17151 1.1252134e-05 -0.00018378074 -1.4544969e-05 0.00023208211 -198.17151 0 117200 -198.17151 -198.17151 1.1337193e-08 -4.1717322e-07 1.3196087e-07 3.1922392e-07 -198.17151 0 117300 -198.17151 -198.17151 -1.2675304e-07 -8.2222852e-08 -2.782392e-07 -1.9797078e-08 -198.17151 0 117400 -198.17151 -198.17151 8.686291e-08 1.9620433e-07 1.2129279e-07 -5.6908384e-08 -198.17151 0 117500 -198.17151 -198.17151 -5.551224e-09 -2.9783427e-08 -3.8198726e-08 5.1328481e-08 -198.17151 0 117582 -198.17151 -198.17151 5.4479462e-10 3.0195068e-10 -1.3163109e-10 1.4640643e-09 -198.17151 0 Loop time of 7.76533 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505833 -198.171505833 -198.171505833 Force two-norm initial, final = 9.89227e-07 5.84123e-12 Force max component initial, final = 7.44753e-07 4.69819e-12 Final line search alpha, max atom move = 1 4.69819e-12 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1713 | 7.1713 | 7.1713 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 1.61 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.27 Other | | 0.4473 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 117582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117582 -198.17151 -198.17151 1.1362e-05 -0.0001836082 -1.4432525e-05 0.00023212673 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117582 -198.17151 -198.17151 1.1362e-05 -0.0001836082 -1.4432525e-05 0.00023212673 -198.17151 0 117600 -198.17151 -198.17151 4.3740741e-07 -1.0723671e-05 -9.205944e-06 2.1241837e-05 -198.17151 0 117646 -198.17151 -198.17151 -1.213605e-07 -1.7751353e-07 -1.5499708e-07 -3.1570892e-08 -198.17151 0 Loop time of 1.03769 on 1 procs for 64 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505812 -198.171505812 -198.171505812 Force two-norm initial, final = 9.8895e-07 7.16964e-09 Force max component initial, final = 7.44896e-07 1.7445e-09 Final line search alpha, max atom move = 0.5 8.72249e-10 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98805 | 0.98805 | 0.98805 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030942 | 0.0030942 | 0.0030942 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Other | | 0.0464 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 117646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117646 -198.17151 -198.17151 1.1223872e-05 -0.00018365073 -1.467105e-05 0.00023199339 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117646 -198.17151 -198.17151 1.1223872e-05 -0.00018365073 -1.467105e-05 0.00023199339 -198.17151 0 117700 -198.17151 -198.17151 -4.8109349e-06 -4.6778433e-06 -4.4488677e-06 -5.3060936e-06 -198.17151 0 117800 -198.17151 -198.17151 -2.3556001e-10 2.3065538e-10 -4.9763419e-10 -4.3970124e-10 -198.17151 0 117900 -198.17151 -198.17151 -1.0479027e-10 5.3443576e-10 7.4891335e-11 -9.2369789e-10 -198.17151 0 117956 -198.17151 -198.17151 -4.1899776e-10 -8.1242495e-10 1.1781507e-09 -1.6227191e-09 -198.17151 0 Loop time of 5.06589 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505791 -198.171505791 -198.171505791 Force two-norm initial, final = 9.88774e-07 7.31411e-12 Force max component initial, final = 7.44469e-07 5.20732e-12 Final line search alpha, max atom move = 1 5.20732e-12 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7867 | 4.7867 | 4.7867 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072262 | 0.072262 | 0.072262 | 0.0 | 1.43 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.01 Other | | 0.2062 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 117956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117956 -198.17151 -198.17151 1.1328584e-05 -0.00018333873 -1.4598535e-05 0.00023192301 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117956 -198.17151 -198.17151 1.1328584e-05 -0.00018333873 -1.4598535e-05 0.00023192301 -198.17151 0 118000 -198.17151 -198.17151 -2.3974892e-06 -2.3800905e-06 -2.4827587e-06 -2.3296183e-06 -198.17151 0 118026 -198.17151 -198.17151 -8.722241e-09 -7.3872571e-08 -7.1962565e-08 1.1966841e-07 -198.17151 0 Loop time of 1.14995 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150577 -198.17150577 -198.17150577 Force two-norm initial, final = 9.87962e-07 4.14344e-09 Force max component initial, final = 7.44243e-07 1.25201e-09 Final line search alpha, max atom move = 0.5 6.26007e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 2.07 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Other | | 0.06769 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118026 -198.17151 -198.17151 1.1304078e-05 -0.00018327647 -1.4755356e-05 0.00023194406 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118026 -198.17151 -198.17151 1.1304078e-05 -0.00018327647 -1.4755356e-05 0.00023194406 -198.17151 0 118061 -198.17151 -198.17151 1.5667948e-08 2.31816e-07 1.7507004e-07 -3.598822e-07 -198.17151 0 Loop time of 0.583533 on 1 procs for 35 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505749 -198.171505749 -198.171505749 Force two-norm initial, final = 9.88078e-07 1.38781e-08 Force max component initial, final = 7.4431e-07 5.58461e-09 Final line search alpha, max atom move = 0.5 2.79231e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51527 | 0.51527 | 0.51527 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Other | | 0.0664 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118061 -198.17151 -198.17151 1.1312296e-05 -0.00018283544 -1.459195e-05 0.00023136428 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118061 -198.17151 -198.17151 1.1312296e-05 -0.00018283544 -1.459195e-05 0.00023136428 -198.17151 0 118100 -198.17151 -198.17151 -6.9242554e-05 -6.6766615e-05 -7.0093009e-05 -7.0868037e-05 -198.17151 0 118200 -198.17151 -198.17151 -1.6672422e-07 -1.7993846e-07 -1.9961016e-07 -1.2062403e-07 -198.17151 0 118300 -198.17151 -198.17151 -1.8169649e-08 -4.6950651e-08 7.3098774e-08 -8.0657072e-08 -198.17151 0 118307 -198.17151 -198.17151 -5.8351695e-09 -1.0177346e-08 1.8218176e-10 -7.5103442e-09 -198.17151 0 Loop time of 4.0191 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505728 -198.171505728 -198.171505728 Force two-norm initial, final = 9.85749e-07 4.9992e-11 Force max component initial, final = 7.4245e-07 3.26592e-11 Final line search alpha, max atom move = 1 3.26592e-11 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7077 | 3.7077 | 3.7077 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089609 | 0.089609 | 0.089609 | 0.0 | 2.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.01 Other | | 0.2212 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118307 -198.17151 -198.17151 1.1274558e-05 -0.00018294214 -1.4850511e-05 0.00023161633 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118307 -198.17151 -198.17151 1.1274558e-05 -0.00018294214 -1.4850511e-05 0.00023161633 -198.17151 0 118331 -198.17151 -198.17151 5.1818489e-09 -1.2096543e-06 3.3344947e-07 8.9175042e-07 -198.17151 0 Loop time of 0.398747 on 1 procs for 24 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 = -198.171505707 -198.171505707 -198.171505707 Force two-norm initial, final = 9.86496e-07 2.05092e-08 Force max component initial, final = 7.43259e-07 5.65458e-09 Final line search alpha, max atom move = 1 5.65458e-09 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37329 | 0.37329 | 0.37329 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.02 Other | | 0.02415 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118331 -198.17151 -198.17151 1.1269366e-05 -0.0001840063 -1.4600915e-05 0.00023241531 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118331 -198.17151 -198.17151 1.1269366e-05 -0.0001840063 -1.4600915e-05 0.00023241531 -198.17151 0 118400 -198.17151 -198.17151 -1.9324316e-07 4.3729248e-07 -4.120875e-07 -6.0493446e-07 -198.17151 0 Loop time of 1.12875 on 1 procs for 69 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505686 -198.171505686 -198.171505686 Force two-norm initial, final = 9.90629e-07 6.38668e-09 Force max component initial, final = 7.45822e-07 1.94124e-09 Final line search alpha, max atom move = 0.5 9.7062e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033545 | 0.0033545 | 0.0033545 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020548 | 0.020548 | 0.020548 | 0.0 | 1.82 Other | | 0.02668 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118400 -198.17151 -198.17151 1.1054745e-05 -0.00018222401 -1.5430112e-05 0.00023081836 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118400 -198.17151 -198.17151 1.1054745e-05 -0.00018222401 -1.5430112e-05 0.00023081836 -198.17151 0 118500 -198.17151 -198.17151 -1.4998571e-10 1.9745386e-09 1.9771207e-10 -2.6222078e-09 -198.17151 0 118557 -198.17151 -198.17151 -6.6097901e-10 -9.2541058e-10 -7.5445753e-10 -3.030689e-10 -198.17151 0 Loop time of 2.52417 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505665 -198.171505665 -198.171505665 Force two-norm initial, final = 9.83427e-07 1.08314e-11 Force max component initial, final = 7.40698e-07 2.96965e-12 Final line search alpha, max atom move = 1 2.96965e-12 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3541 | 2.3541 | 2.3541 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 1.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.1417 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118557 -198.17151 -198.17151 1.123111e-05 -0.00018252693 -1.510242e-05 0.00023132268 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118557 -198.17151 -198.17151 1.123111e-05 -0.00018252693 -1.510242e-05 0.00023132268 -198.17151 0 118567 -198.17151 -198.17151 2.012561e-07 2.9510859e-07 1.6231684e-07 1.4634287e-07 -198.17151 0 Loop time of 0.167529 on 1 procs for 10 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 = -198.171505645 -198.171505645 -198.171505645 Force two-norm initial, final = 9.85022e-07 4.34779e-08 Force max component initial, final = 7.42316e-07 1.73998e-08 Final line search alpha, max atom move = 1 1.73998e-08 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16543 | 0.16543 | 0.16543 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Other | | 0.001592 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118567 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118567 -198.17151 -198.17151 1.1416809e-05 -0.00018209563 -1.5023017e-05 0.00023136908 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118567 -198.17151 -198.17151 1.1416809e-05 -0.00018209563 -1.5023017e-05 0.00023136908 -198.17151 0 118600 -198.17151 -198.17151 -1.6239128e-05 8.844092e-06 -7.8367944e-06 -4.9724682e-05 -198.17151 0 118700 -198.17151 -198.17151 -5.7889227e-09 -1.8555499e-09 -5.2842592e-09 -1.0226959e-08 -198.17151 0 118709 -198.17151 -198.17151 7.4436281e-09 2.2170415e-09 1.245213e-08 7.6617132e-09 -198.17151 0 Loop time of 2.34034 on 1 procs for 142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505624 -198.171505624 -198.171505624 Force two-norm initial, final = 9.85281e-07 4.80664e-11 Force max component initial, final = 7.42465e-07 3.9959e-11 Final line search alpha, max atom move = 1 3.9959e-11 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1725 | 2.1725 | 2.1725 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027431 | 0.027431 | 0.027431 | 0.0 | 1.17 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Other | | 0.1401 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118709 -198.17151 -198.17151 1.1206787e-05 -0.00018225319 -1.5256569e-05 0.00023113012 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118709 -198.17151 -198.17151 1.1206787e-05 -0.00018225319 -1.5256569e-05 0.00023113012 -198.17151 0 118800 -198.17151 -198.17151 1.1605414e-09 -1.7852864e-09 -2.3642755e-09 7.6311862e-09 -198.17151 0 118900 -198.17151 -198.17151 2.4052113e-09 1.8982601e-09 2.1038179e-09 3.2135558e-09 -198.17151 0 118917 -198.17151 -198.17151 4.5661131e-10 6.1481515e-10 3.1125645e-10 4.4376234e-10 -198.17151 0 Loop time of 3.43222 on 1 procs for 208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505603 -198.171505603 -198.171505603 Force two-norm initial, final = 9.84054e-07 3.98152e-12 Force max component initial, final = 7.41698e-07 1.97295e-12 Final line search alpha, max atom move = 1 1.97295e-12 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.153 | 3.153 | 3.153 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091821 | 0.091821 | 0.091821 | 0.0 | 2.68 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Other | | 0.1869 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118917 -198.17151 -198.17151 1.1183563e-05 -0.00018211951 -1.5352395e-05 0.00023102259 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118917 -198.17151 -198.17151 1.1183563e-05 -0.00018211951 -1.5352395e-05 0.00023102259 -198.17151 0 118963 -198.17151 -198.17151 8.0413877e-09 -8.319581e-06 -1.8965937e-06 1.0240299e-05 -198.17151 0 Loop time of 0.757477 on 1 procs for 46 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 = -198.171505583 -198.171505583 -198.171505583 Force two-norm initial, final = 9.83551e-07 4.57495e-08 Force max component initial, final = 7.41353e-07 3.28612e-08 Final line search alpha, max atom move = 1 3.28612e-08 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68669 | 0.68669 | 0.68669 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022886 | 0.0022886 | 0.0022886 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Other | | 0.06841 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 118963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118963 -198.17151 -198.17151 1.117497e-05 -0.00019030437 -1.7332906e-05 0.00024116218 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118963 -198.17151 -198.17151 1.117497e-05 -0.00019030437 -1.7332906e-05 0.00024116218 -198.17151 0 119000 -198.17151 -198.17151 -1.0981786e-05 -1.0464735e-05 -1.0554997e-05 -1.1925626e-05 -198.17151 0 119100 -198.17151 -198.17151 -1.8769336e-10 -3.0885859e-09 -4.515133e-09 7.0406389e-09 -198.17151 0 119200 -198.17151 -198.17151 9.7451524e-10 2.4459341e-10 1.9241276e-10 2.4865395e-09 -198.17151 0 119300 -198.17151 -198.17151 4.4404728e-10 1.6075424e-10 1.6195301e-09 -4.4814245e-10 -198.17151 0 119323 -198.17151 -198.17151 2.2326559e-10 7.5752113e-10 -5.895808e-10 5.0185645e-10 -198.17151 0 Loop time of 5.88877 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505562 -198.171505562 -198.171505562 Force two-norm initial, final = 1.02421e-06 3.88394e-12 Force max component initial, final = 7.73891e-07 2.43089e-12 Final line search alpha, max atom move = 1 2.43089e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5008 | 5.5008 | 5.5008 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054528 | 0.054528 | 0.054528 | 0.0 | 0.93 Output | 0.020516 | 0.020516 | 0.020516 | 0.0 | 0.35 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.3122 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 119323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119323 -198.17151 -198.17151 1.1150949e-05 -0.0001818487 -1.5520588e-05 0.00023082214 -198.17151 0 Loop time of 2.5034e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.503e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119323 -198.17151 -198.17151 1.1150949e-05 -0.0001818487 -1.5520588e-05 0.00023082214 -198.17151 0 119363 -198.17151 -198.17151 -2.6928443e-07 -3.8357078e-07 -3.739002e-07 -5.0382301e-08 -198.17151 0 Loop time of 0.660323 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505542 -198.171505542 -198.171505542 Force two-norm initial, final = 9.82572e-07 1.37648e-08 Force max component initial, final = 7.4071e-07 3.90176e-09 Final line search alpha, max atom move = 0.5 1.95088e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65206 | 0.65206 | 0.65206 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Other | | 0.006146 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 119363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119363 -198.17151 -198.17151 1.0865237e-05 -0.00018209771 -1.5977537e-05 0.00023067096 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119363 -198.17151 -198.17151 1.0865237e-05 -0.00018209771 -1.5977537e-05 0.00023067096 -198.17151 0 119400 -198.17151 -198.17151 8.7688056e-08 2.0979546e-07 -1.1658322e-07 1.6985192e-07 -198.17151 0 119433 -198.17151 -198.17151 1.185746e-07 9.1391517e-08 1.4413696e-07 1.2019532e-07 -198.17151 0 Loop time of 1.17259 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505521 -198.171505521 -198.171505521 Force two-norm initial, final = 9.82868e-07 4.44886e-09 Force max component initial, final = 7.40225e-07 1.32776e-09 Final line search alpha, max atom move = 0.5 6.63881e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060525 | 0.060525 | 0.060525 | 0.0 | 5.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Other | | 0.0515 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 119433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119433 -198.17151 -198.17151 1.1236874e-05 -0.00018148746 -1.5543167e-05 0.00023074125 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119433 -198.17151 -198.17151 1.1236874e-05 -0.00018148746 -1.5543167e-05 0.00023074125 -198.17151 0 119500 -198.17151 -198.17151 4.8596687e-07 -2.7518611e-07 -1.3354477e-07 1.8666315e-06 -198.17151 0 119519 -198.17151 -198.17151 9.6755092e-09 -5.9002117e-08 -1.3825459e-08 1.018541e-07 -198.17151 0 Loop time of 1.42193 on 1 procs for 86 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 = -198.171505501 -198.171505501 -198.171505501 Force two-norm initial, final = 9.81728e-07 6.58304e-10 Force max component initial, final = 7.4045e-07 3.26851e-10 Final line search alpha, max atom move = 1 3.26851e-10 Iterations, force evaluations = 86 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 1.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Other | | 0.09053 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 119519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119519 -198.17151 -198.17151 1.1111757e-05 -0.00018150254 -1.578483e-05 0.00023062264 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119519 -198.17151 -198.17151 1.1111757e-05 -0.00018150254 -1.578483e-05 0.00023062264 -198.17151 0 119589 -198.17151 -198.17151 -1.1701115e-07 -1.0428433e-07 -1.4053463e-07 -1.0621448e-07 -198.17151 0 Loop time of 1.15521 on 1 procs for 70 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 = -198.17150548 -198.17150548 -198.17150548 Force two-norm initial, final = 9.81476e-07 4.11409e-09 Force max component initial, final = 7.4007e-07 1.15798e-09 Final line search alpha, max atom move = 0.5 5.78992e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Other | | 0.06786 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 119589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119589 -198.17151 -198.17151 1.0968875e-05 -0.0001814125 -1.599517e-05 0.00023031429 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119589 -198.17151 -198.17151 1.0968875e-05 -0.0001814125 -1.599517e-05 0.00023031429 -198.17151 0 119600 -198.17151 -198.17151 -9.909169e-05 -9.847718e-05 -0.00010042287 -9.8375021e-05 -198.17151 0 119700 -198.17151 -198.17151 8.8330577e-08 2.7328263e-07 2.3468217e-07 -2.4297307e-07 -198.17151 0 119745 -198.17151 -198.17151 2.8218407e-08 3.893132e-07 -5.5124833e-07 2.4659036e-07 -198.17151 0 Loop time of 2.56367 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150546 -198.17150546 -198.17150546 Force two-norm initial, final = 9.80622e-07 2.32609e-09 Force max component initial, final = 7.3908e-07 1.76896e-09 Final line search alpha, max atom move = 1 1.76896e-09 Iterations, force evaluations = 156 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4747 | 2.4747 | 2.4747 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076175 | 0.0076175 | 0.0076175 | 0.0 | 0.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Other | | 0.08098 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 119745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119745 -198.17151 -198.17151 1.1097912e-05 -0.00018078362 -1.6489524e-05 0.00023056688 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119745 -198.17151 -198.17151 1.1097912e-05 -0.00018078362 -1.6489524e-05 0.00023056688 -198.17151 0 119800 -198.17151 -198.17151 1.31861e-05 1.7917651e-05 7.8465681e-06 1.379408e-05 -198.17151 0 119900 -198.17151 -198.17151 -7.8086827e-09 -1.4301202e-08 -1.4952557e-09 -7.62959e-09 -198.17151 0 120000 -198.17151 -198.17151 8.9627945e-10 8.6843918e-10 5.602641e-10 1.2601351e-09 -198.17151 0 120100 -198.17151 -198.17151 5.2078955e-10 -3.8644558e-10 2.3945237e-10 1.7093619e-09 -198.17151 0 120200 -198.17151 -198.17151 1.9942418e-09 2.3744899e-09 3.0646108e-09 5.4362466e-10 -198.17151 0 120300 -198.17151 -198.17151 -1.266108e-11 -6.8709306e-10 2.1069067e-09 -1.4577969e-09 -198.17151 0 120338 -198.17151 -198.17151 3.1923084e-10 4.2352416e-10 -5.9057763e-10 1.124746e-09 -198.17151 0 Loop time of 9.68253 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505439 -198.171505439 -198.171505439 Force two-norm initial, final = 9.80084e-07 4.74044e-12 Force max component initial, final = 7.39891e-07 3.60932e-12 Final line search alpha, max atom move = 1 3.60932e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9692 | 8.9692 | 8.9692 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 2.50 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.01 Other | | 0.4701 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 120338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120338 -198.17151 -198.17151 1.1053764e-05 -0.00018103721 -1.6022575e-05 0.00023022108 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120338 -198.17151 -198.17151 1.1053764e-05 -0.00018103721 -1.6022575e-05 0.00023022108 -198.17151 0 120400 -198.17151 -198.17151 2.1662489e-05 2.1310915e-05 2.0725181e-05 2.2951371e-05 -198.17151 0 120500 -198.17151 -198.17151 1.4957763e-09 2.001326e-09 1.9667307e-09 5.192723e-10 -198.17151 0 120526 -198.17151 -198.17151 7.7293182e-10 -4.0307251e-09 -1.2755588e-09 7.6250794e-09 -198.17151 0 Loop time of 3.0654 on 1 procs for 188 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505419 -198.171505419 -198.171505419 Force two-norm initial, final = 9.7964e-07 2.97057e-11 Force max component initial, final = 7.38781e-07 2.44689e-11 Final line search alpha, max atom move = 1 2.44689e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9246 | 2.9246 | 2.9246 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029659 | 0.029659 | 0.029659 | 0.0 | 0.97 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Other | | 0.1106 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 120526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120526 -198.17151 -198.17151 1.1038004e-05 -0.00018090635 -1.6106928e-05 0.00023012729 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120526 -198.17151 -198.17151 1.1038004e-05 -0.00018090635 -1.6106928e-05 0.00023012729 -198.17151 0 120596 -198.17151 -198.17151 4.967041e-08 3.8810377e-08 2.7218761e-08 8.2982092e-08 -198.17151 0 Loop time of 1.17059 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505399 -198.171505399 -198.171505399 Force two-norm initial, final = 9.79177e-07 4.0792e-09 Force max component initial, final = 7.3848e-07 1.22968e-09 Final line search alpha, max atom move = 0.5 6.14841e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035422 | 0.0035422 | 0.0035422 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Other | | 0.02734 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 120596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120596 -198.17151 -198.17151 1.1070717e-05 -0.0001807282 -1.6162064e-05 0.00023010241 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120596 -198.17151 -198.17151 1.1070717e-05 -0.0001807282 -1.6162064e-05 0.00023010241 -198.17151 0 120600 -198.17151 -198.17151 8.6699328e-08 -1.5542043e-07 4.4515993e-07 -2.9641523e-08 -198.17151 0 120700 -198.17151 -198.17151 -4.7833444e-06 9.0313079e-06 -1.4173516e-05 -9.207825e-06 -198.17151 0 120800 -198.17151 -198.17151 6.6196394e-07 7.2063324e-06 -6.2806623e-06 1.0602218e-06 -198.17151 0 120900 -198.17151 -198.17151 8.4959153e-07 2.2342022e-06 -9.1299751e-07 1.2275699e-06 -198.17151 0 120990 -198.17151 -198.17151 -8.7160415e-07 -1.0120614e-06 -8.7552173e-07 -7.2722931e-07 -198.17151 0 Loop time of 6.49191 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505379 -198.171505379 -198.171505379 Force two-norm initial, final = 9.78928e-07 5.00071e-09 Force max component initial, final = 7.384e-07 3.24771e-09 Final line search alpha, max atom move = 1 3.24771e-09 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0348 | 6.0348 | 6.0348 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 1.81 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.33 Other | | 0.3183 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 120990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120990 -198.17151 -198.17151 1.013322e-05 -0.00018164376 -1.7148481e-05 0.0002291919 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120990 -198.17151 -198.17151 1.013322e-05 -0.00018164376 -1.7148481e-05 0.0002291919 -198.17151 0 121000 -198.17151 -198.17151 -9.3473474e-08 7.216372e-08 -1.5713773e-07 -1.9544641e-07 -198.17151 0 121100 -198.17151 -198.17151 -1.381234e-07 -1.1309128e-07 -2.3174067e-07 -6.9538241e-08 -198.17151 0 121200 -198.17151 -198.17151 -2.8006164e-08 5.7295322e-10 -6.1725402e-08 -2.2866043e-08 -198.17151 0 121300 -198.17151 -198.17151 -2.0400319e-08 7.9658158e-09 -4.2484681e-08 -2.6682091e-08 -198.17151 0 121352 -198.17151 -198.17151 -1.7187262e-09 -1.3754941e-09 -1.7893136e-09 -1.9913709e-09 -198.17151 0 Loop time of 5.88186 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505359 -198.171505359 -198.171505359 Force two-norm initial, final = 9.7849e-07 2.9131e-11 Force max component initial, final = 7.35479e-07 6.39032e-12 Final line search alpha, max atom move = 1 6.39032e-12 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3314 | 5.3314 | 5.3314 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099094 | 0.099094 | 0.099094 | 0.0 | 1.68 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.01 Other | | 0.4505 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 121352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121352 -198.17151 -198.17151 1.0986885e-05 -0.00018049778 -1.6358434e-05 0.00022981686 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121352 -198.17151 -198.17151 1.0986885e-05 -0.00018049778 -1.6358434e-05 0.00022981686 -198.17151 0 121400 -198.17151 -198.17151 7.1481422e-07 -7.7020118e-07 2.8968307e-06 1.781314e-08 -198.17151 0 121500 -198.17151 -198.17151 2.4629848e-06 5.9566032e-06 7.7349865e-06 -6.3026352e-06 -198.17151 0 121600 -198.17151 -198.17151 3.241968e-06 5.5789533e-06 -6.1633377e-07 4.7632845e-06 -198.17151 0 121700 -198.17151 -198.17151 1.2373556e-06 -1.4125148e-06 2.8823644e-06 2.2422171e-06 -198.17151 0 121800 -198.17151 -198.17151 3.9789542e-08 4.1298164e-08 4.5357744e-08 3.2712719e-08 -198.17151 0 121900 -198.17151 -198.17151 5.3110747e-11 5.6035515e-10 -1.6448335e-09 1.2438106e-09 -198.17151 0 121987 -198.17151 -198.17151 2.565281e-10 1.7742851e-10 2.9079011e-10 3.0136567e-10 -198.17151 0 Loop time of 10.3105 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505338 -198.171505338 -198.171505338 Force two-norm initial, final = 9.77683e-07 2.02086e-12 Force max component initial, final = 7.37484e-07 9.67085e-13 Final line search alpha, max atom move = 1 9.67085e-13 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5366 | 9.5366 | 9.5366 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19421 | 0.19421 | 0.19421 | 0.0 | 1.88 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.21 Other | | 0.5577 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 121987 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121987 -198.17151 -198.17151 1.0972659e-05 -0.0001803609 -1.6440009e-05 0.00022971888 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121987 -198.17151 -198.17151 1.0972659e-05 -0.0001803609 -1.6440009e-05 0.00022971888 -198.17151 0 122000 -198.17151 -198.17151 -3.3070433e-07 -3.7043792e-06 -2.5154978e-06 5.227764e-06 -198.17151 0 122100 -198.17151 -198.17151 1.3836477e-08 -4.2331725e-08 3.3688932e-09 8.0472263e-08 -198.17151 0 122164 -198.17151 -198.17151 1.15704e-09 -2.3687988e-11 3.897255e-09 -4.0244707e-10 -198.17151 0 Loop time of 2.92122 on 1 procs for 177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505318 -198.171505318 -198.171505318 Force two-norm initial, final = 9.77197e-07 2.29987e-11 Force max component initial, final = 7.3717e-07 1.25063e-11 Final line search alpha, max atom move = 1 1.25063e-11 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6521 | 2.6521 | 2.6521 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065879 | 0.065879 | 0.065879 | 0.0 | 2.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Other | | 0.2028 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 122164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122164 -198.17151 -198.17151 1.095734e-05 -0.00018022576 -1.6520087e-05 0.00022961787 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122164 -198.17151 -198.17151 1.095734e-05 -0.00018022576 -1.6520087e-05 0.00022961787 -198.17151 0 122200 -198.17151 -198.17151 4.5217405e-08 -1.7109631e-06 6.6324486e-06 -4.7858333e-06 -198.17151 0 122300 -198.17151 -198.17151 -8.0551714e-07 -1.9680813e-06 -1.2298106e-06 7.8134048e-07 -198.17151 0 122400 -198.17151 -198.17151 -4.0316616e-08 2.1973135e-08 -8.9980647e-08 -5.2942337e-08 -198.17151 0 122431 -198.17151 -198.17151 -2.5270181e-08 -4.5595405e-08 -4.3509622e-08 1.3294484e-08 -198.17151 0 Loop time of 4.36054 on 1 procs for 267 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 = -198.171505298 -198.171505298 -198.171505298 Force two-norm initial, final = 9.76706e-07 2.58212e-10 Force max component initial, final = 7.36845e-07 1.46316e-10 Final line search alpha, max atom move = 1 1.46316e-10 Iterations, force evaluations = 267 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0692 | 4.0692 | 4.0692 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045879 | 0.045879 | 0.045879 | 0.0 | 1.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.01 Other | | 0.2448 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 122431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122431 -198.17151 -198.17151 1.091474e-05 -0.000180136 -1.6651102e-05 0.00022953132 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122431 -198.17151 -198.17151 1.091474e-05 -0.000180136 -1.6651102e-05 0.00022953132 -198.17151 0 122500 -198.17151 -198.17151 9.7973066e-06 1.6335523e-05 -6.0539089e-07 1.3661788e-05 -198.17151 0 122600 -198.17151 -198.17151 6.2773889e-07 1.3280611e-06 -8.7604169e-09 5.6391595e-07 -198.17151 0 122700 -198.17151 -198.17151 7.431317e-09 7.2901911e-09 9.2520274e-09 5.7517325e-09 -198.17151 0 122800 -198.17151 -198.17151 7.6392267e-10 7.3086813e-11 -1.4329777e-09 3.6516589e-09 -198.17151 0 122900 -198.17151 -198.17151 -2.6306222e-10 -4.7429364e-09 -1.5106438e-09 5.4643935e-09 -198.17151 0 122931 -198.17151 -198.17151 -3.1273296e-09 -5.7437778e-09 -1.2218495e-09 -2.4163615e-09 -198.17151 0 Loop time of 8.21323 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505278 -198.171505278 -198.171505278 Force two-norm initial, final = 9.76351e-07 2.19446e-11 Force max component initial, final = 7.36568e-07 1.84318e-11 Final line search alpha, max atom move = 1 1.84318e-11 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6004 | 7.6004 | 7.6004 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 1.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.01 Other | | 0.4686 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 122931 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122931 -198.17151 -198.17151 1.0920643e-05 -0.00017996086 -1.6692498e-05 0.00022941529 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122931 -198.17151 -198.17151 1.0920643e-05 -0.00017996086 -1.6692498e-05 0.00022941529 -198.17151 0 123000 -198.17151 -198.17151 -3.6574889e-06 -3.7725333e-06 -3.6049925e-06 -3.5949408e-06 -198.17151 0 123002 -198.17151 -198.17151 1.35677e-07 1.3829695e-07 1.4045258e-07 1.2828149e-07 -198.17151 0 Loop time of 1.17932 on 1 procs for 71 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505258 -198.171505258 -198.171505258 Force two-norm initial, final = 9.75738e-07 3.99777e-09 Force max component initial, final = 7.36195e-07 1.18477e-09 Final line search alpha, max atom move = 0.5 5.92385e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035124 | 0.0035124 | 0.0035124 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Other | | 0.105 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123002 -198.17151 -198.17151 1.1043265e-05 -0.00017968151 -1.6634459e-05 0.00022944576 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123002 -198.17151 -198.17151 1.1043265e-05 -0.00017968151 -1.6634459e-05 0.00022944576 -198.17151 0 123100 -198.17151 -198.17151 9.3816872e-07 -1.2448602e-05 3.4675643e-06 1.1795544e-05 -198.17151 0 123200 -198.17151 -198.17151 -7.4596534e-07 -3.0576332e-07 -5.0283875e-07 -1.4292939e-06 -198.17151 0 123268 -198.17151 -198.17151 -9.6473058e-08 -2.548942e-06 2.2774193e-06 -1.7896411e-08 -198.17151 0 Loop time of 4.40295 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505239 -198.171505239 -198.171505239 Force two-norm initial, final = 9.75331e-07 1.18714e-08 Force max component initial, final = 7.36293e-07 8.17957e-09 Final line search alpha, max atom move = 1 8.17957e-09 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1315 | 4.1315 | 4.1315 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074465 | 0.074465 | 0.074465 | 0.0 | 1.69 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.01 Other | | 0.1963 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123268 -198.17151 -198.17151 1.0794876e-05 -0.00018223347 -1.4581176e-05 0.00022919927 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123268 -198.17151 -198.17151 1.0794876e-05 -0.00018223347 -1.4581176e-05 0.00022919927 -198.17151 0 123300 -198.17151 -198.17151 -1.1458052e-06 -9.3351957e-07 -1.4218894e-06 -1.0820066e-06 -198.17151 0 123334 -198.17151 -198.17151 1.1070074e-07 9.0025359e-08 1.2449119e-07 1.1758567e-07 -198.17151 0 Loop time of 1.1052 on 1 procs for 66 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505219 -198.171505219 -198.171505219 Force two-norm initial, final = 9.78994e-07 7.66012e-09 Force max component initial, final = 7.35502e-07 1.71717e-09 Final line search alpha, max atom move = 0.5 8.58586e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019576 | 0.019576 | 0.019576 | 0.0 | 1.77 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Other | | 0.05093 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123334 -198.17151 -198.17151 1.0985853e-05 -0.00017945917 -1.6817759e-05 0.00022923448 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123334 -198.17151 -198.17151 1.0985853e-05 -0.00017945917 -1.6817759e-05 0.00022923448 -198.17151 0 123400 -198.17151 -198.17151 1.1163232e-05 1.9668684e-05 1.7187217e-05 -3.3662066e-06 -198.17151 0 123500 -198.17151 -198.17151 8.1336616e-06 3.0048362e-06 4.6072022e-06 1.6788946e-05 -198.17151 0 123600 -198.17151 -198.17151 -1.7616247e-06 -4.2332688e-06 -4.5315957e-06 3.4799905e-06 -198.17151 0 123700 -198.17151 -198.17151 3.2007752e-07 -8.2415167e-06 -6.9923097e-06 1.6194059e-05 -198.17151 0 123762 -198.17151 -198.17151 -1.3541401e-08 -7.9840565e-08 9.5786759e-08 -5.6570396e-08 -198.17151 0 Loop time of 7.01138 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 = -198.171505199 -198.171505199 -198.171505199 Force two-norm initial, final = 9.74311e-07 4.74741e-10 Force max component initial, final = 7.35615e-07 3.0738e-10 Final line search alpha, max atom move = 1 3.0738e-10 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5152 | 6.5152 | 6.5152 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062313 | 0.062313 | 0.062313 | 0.0 | 0.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.01 Other | | 0.4328 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123762 -198.17151 -198.17151 1.0845404e-05 -0.00017949366 -1.6930163e-05 0.00022896004 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123762 -198.17151 -198.17151 1.0845404e-05 -0.00017949366 -1.6930163e-05 0.00022896004 -198.17151 0 123773 -198.17151 -198.17151 -6.5772104e-05 -6.8944934e-05 -6.5803563e-05 -6.2567816e-05 -198.17151 0 Loop time of 0.191027 on 1 procs for 11 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 = -198.171505179 -198.171505179 -198.171505179 Force two-norm initial, final = 9.73766e-07 3.68022e-07 Force max component initial, final = 7.34734e-07 2.21245e-07 Final line search alpha, max atom move = 1 2.21245e-07 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16842 | 0.16842 | 0.16842 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Other | | 0.02199 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123773 -198.17151 -198.17151 -5.4929358e-05 -0.00024822349 -8.2913127e-05 0.00016634854 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123773 -198.17151 -198.17151 -5.4929358e-05 -0.00024822349 -8.2913127e-05 0.00016634854 -198.17151 0 123800 -198.17151 -198.17151 -8.7448675e-06 -8.7512778e-06 -8.7392053e-06 -8.7441195e-06 -198.17151 0 123812 -198.17151 -198.17151 8.6803208e-05 8.1409711e-05 8.9709794e-05 8.929012e-05 -198.17151 0 Loop time of 0.638576 on 1 procs for 39 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505159 -198.171505159 -198.171505159 Force two-norm initial, final = 1.03227e-06 4.83536e-07 Force max component initial, final = 7.96551e-07 2.87879e-07 Final line search alpha, max atom move = 1 2.87879e-07 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63061 | 0.63061 | 0.63061 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Other | | 0.005902 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123812 -198.17151 -198.17151 9.7629744e-05 -9.7733549e-05 7.2516554e-05 0.00031810623 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123812 -198.17151 -198.17151 9.7629744e-05 -9.7733549e-05 7.2516554e-05 0.00031810623 -198.17151 0 123900 -198.17151 -198.17151 -5.943397e-09 -1.0962746e-08 -1.0557867e-08 3.6904219e-09 -198.17151 0 123926 -198.17151 -198.17151 4.4570385e-10 6.954334e-09 -7.8422313e-09 2.2250089e-09 -198.17151 0 Loop time of 1.85914 on 1 procs for 114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150514 -198.17150514 -198.17150514 Force two-norm initial, final = 1.12642e-06 3.85621e-11 Force max component initial, final = 1.02081e-06 2.51658e-11 Final line search alpha, max atom move = 1 2.51658e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7176 | 1.7176 | 1.7176 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055816 | 0.0055816 | 0.0055816 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Other | | 0.1357 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 123926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123926 -198.17151 -198.17151 1.0810789e-05 -0.00017900097 -1.7284723e-05 0.00022871806 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123926 -198.17151 -198.17151 1.0810789e-05 -0.00017900097 -1.7284723e-05 0.00022871806 -198.17151 0 124000 -198.17151 -198.17151 -5.5321801e-07 7.4439461e-06 -8.7121816e-06 -3.9141849e-07 -198.17151 0 124059 -198.17151 -198.17151 2.0528512e-10 1.2273389e-08 2.1455544e-09 -1.3803088e-08 -198.17151 0 Loop time of 2.18855 on 1 procs for 133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150512 -198.17150512 -198.17150512 Force two-norm initial, final = 9.72317e-07 6.67524e-11 Force max component initial, final = 7.33958e-07 4.42942e-11 Final line search alpha, max atom move = 1 4.42942e-11 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0794 | 2.0794 | 2.0794 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 2.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Other | | 0.06136 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 124059 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124059 -198.17151 -198.17151 1.0794311e-05 -0.00017886034 -1.7358442e-05 0.00022860171 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124059 -198.17151 -198.17151 1.0794311e-05 -0.00017886034 -1.7358442e-05 0.00022860171 -198.17151 0 124100 -198.17151 -198.17151 -6.6029651e-08 -4.7071396e-07 -7.3618698e-07 1.008812e-06 -198.17151 0 124200 -198.17151 -198.17151 -1.1264674e-09 -1.9127607e-09 -7.1427664e-09 5.6761249e-09 -198.17151 0 124266 -198.17151 -198.17151 -9.1325322e-11 -3.9739515e-11 -2.4462517e-10 1.0388721e-11 -198.17151 0 Loop time of 3.39393 on 1 procs for 207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715051 -198.1715051 -198.1715051 Force two-norm initial, final = 9.71779e-07 2.11836e-12 Force max component initial, final = 7.33585e-07 7.85004e-13 Final line search alpha, max atom move = 1 7.85004e-13 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1557 | 3.1557 | 3.1557 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 1.50 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 Other | | 0.1867 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 124266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124266 -198.17151 -198.17151 1.0777788e-05 -0.00017873738 -1.7444516e-05 0.00022851525 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124266 -198.17151 -198.17151 1.0777788e-05 -0.00017873738 -1.7444516e-05 0.00022851525 -198.17151 0 124300 -198.17151 -198.17151 9.3696027e-08 9.1236465e-08 1.4231859e-07 4.7533031e-08 -198.17151 0 124306 -198.17151 -198.17151 -1.3187413e-08 -2.3883251e-08 -2.2588764e-08 6.9097759e-09 -198.17151 0 Loop time of 0.662632 on 1 procs for 40 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505081 -198.171505081 -198.171505081 Force two-norm initial, final = 9.7135e-07 1.36419e-08 Force max component initial, final = 7.33307e-07 4.00506e-09 Final line search alpha, max atom move = 0.5 2.00253e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.634 | 0.634 | 0.634 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020843 | 0.0020843 | 0.0020843 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Other | | 0.02643 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 124306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124306 -198.17151 -198.17151 1.074849e-05 -0.0001786259 -1.7550482e-05 0.00022842186 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124306 -198.17151 -198.17151 1.074849e-05 -0.0001786259 -1.7550482e-05 0.00022842186 -198.17151 0 124342 -198.17151 -198.17151 -2.4896121e-08 4.5339653e-07 2.3647571e-07 -7.6456061e-07 -198.17151 0 Loop time of 0.590068 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505061 -198.171505061 -198.171505061 Force two-norm initial, final = 9.7103e-07 2.62926e-08 Force max component initial, final = 7.33007e-07 7.83907e-09 Final line search alpha, max atom move = 1 7.83907e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54614 | 0.54614 | 0.54614 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Other | | 0.02168 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 124342 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124342 -198.17151 -198.17151 1.0720572e-05 -0.00017801332 -1.7375063e-05 0.0002275501 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124342 -198.17151 -198.17151 1.0720572e-05 -0.00017801332 -1.7375063e-05 0.0002275501 -198.17151 0 124400 -198.17151 -198.17151 9.2000139e-07 6.9831566e-06 1.9609676e-06 -6.18412e-06 -198.17151 0 124413 -198.17151 -198.17151 -3.2859387e-08 -4.1784794e-08 -1.6958485e-08 -3.9834884e-08 -198.17151 0 Loop time of 1.15611 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505042 -198.171505042 -198.171505042 Force two-norm initial, final = 9.67945e-07 3.15166e-09 Force max component initial, final = 7.3021e-07 9.22174e-10 Final line search alpha, max atom move = 0.5 4.61087e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034757 | 0.0034757 | 0.0034757 | 0.0 | 0.30 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.016414 | 0.016414 | 0.016414 | 0.0 | 1.42 Other | | 0.01082 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 124413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124413 -198.17151 -198.17151 1.0696411e-05 -0.00017837318 -1.7712148e-05 0.00022817456 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124413 -198.17151 -198.17151 1.0696411e-05 -0.00017837318 -1.7712148e-05 0.00022817456 -198.17151 0 124500 -198.17151 -198.17151 1.2560969e-08 9.3177702e-08 -1.2826626e-07 7.2771469e-08 -198.17151 0 124600 -198.17151 -198.17151 1.1226552e-08 -2.6818265e-08 5.3419187e-08 7.0787325e-09 -198.17151 0 124700 -198.17151 -198.17151 6.8040089e-10 -3.9217359e-09 -1.3737907e-09 7.3367293e-09 -198.17151 0 124800 -198.17151 -198.17151 -6.1513073e-10 -5.9636244e-10 -7.5665823e-10 -4.9237151e-10 -198.17151 0 124870 -198.17151 -198.17151 9.3450673e-10 1.2715975e-09 2.9227563e-10 1.239647e-09 -198.17151 0 Loop time of 7.46233 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505022 -198.171505022 -198.171505022 Force two-norm initial, final = 9.70032e-07 5.90723e-12 Force max component initial, final = 7.32214e-07 4.08057e-12 Final line search alpha, max atom move = 1 4.08057e-12 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9449 | 6.9449 | 6.9449 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1571 | 0.1571 | 0.1571 | 0.0 | 2.11 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Other | | 0.3592 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 124870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124870 -198.17151 -198.17151 1.0713989e-05 -0.00017819477 -1.7778594e-05 0.00022811533 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124870 -198.17151 -198.17151 1.0713989e-05 -0.00017819477 -1.7778594e-05 0.00022811533 -198.17151 0 124900 -198.17151 -198.17151 -9.9790838e-07 4.3223154e-05 -3.8774595e-05 -7.4422842e-06 -198.17151 0 125000 -198.17151 -198.17151 -4.3135309e-10 7.379856e-10 5.8172078e-10 -2.6137656e-09 -198.17151 0 125027 -198.17151 -198.17151 8.7640375e-09 1.2281861e-08 -2.8944104e-09 1.6904662e-08 -198.17151 0 Loop time of 2.56866 on 1 procs for 157 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 = -198.171505003 -198.171505003 -198.171505003 Force two-norm initial, final = 9.69406e-07 7.38657e-11 Force max component initial, final = 7.32024e-07 5.42472e-11 Final line search alpha, max atom move = 1 5.42472e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2834 | 2.2834 | 2.2834 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08937 | 0.08937 | 0.08937 | 0.0 | 3.48 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Other | | 0.1955 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125027 -198.1715 -198.1715 1.0705611e-05 -0.00017804846 -1.7865471e-05 0.00022803077 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125027 -198.1715 -198.1715 1.0705611e-05 -0.00017804846 -1.7865471e-05 0.00022803077 -198.1715 0 125072 -198.1715 -198.1715 -7.9269988e-06 -2.4618266e-05 -1.0196726e-05 1.1033996e-05 -198.1715 0 Loop time of 0.752127 on 1 procs for 45 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504984 -198.171504984 -198.171504984 Force two-norm initial, final = 9.68939e-07 9.38728e-08 Force max component initial, final = 7.31752e-07 7.90002e-08 Final line search alpha, max atom move = 1 7.90002e-08 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66525 | 0.66525 | 0.66525 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Other | | 0.04377 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125072 -198.1715 -198.1715 2.7536326e-06 -0.00020254373 -2.8142942e-05 0.00023894757 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125072 -198.1715 -198.1715 2.7536326e-06 -0.00020254373 -2.8142942e-05 0.00023894757 -198.1715 0 125100 -198.1715 -198.1715 -7.3050881e-07 -2.1031457e-05 -1.6415183e-05 3.5255113e-05 -198.1715 0 125185 -198.1715 -198.1715 -1.8281393e-09 -4.5253844e-10 2.9177883e-10 -5.3236583e-09 -198.1715 0 Loop time of 1.85789 on 1 procs for 113 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 = -198.171504964 -198.171504964 -198.171504964 Force two-norm initial, final = 1.04518e-06 2.14577e-11 Force max component initial, final = 7.66785e-07 1.70837e-11 Final line search alpha, max atom move = 1 1.70837e-11 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021958 | 0.021958 | 0.021958 | 0.0 | 1.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Other | | 0.1398 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125185 -198.1715 -198.1715 1.0662596e-05 -0.00017779062 -1.8029559e-05 0.00022780797 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125185 -198.1715 -198.1715 1.0662596e-05 -0.00017779062 -1.8029559e-05 0.00022780797 -198.1715 0 125200 -198.1715 -198.1715 9.9283508e-08 5.3876023e-08 1.5687229e-07 8.710221e-08 -198.1715 0 125257 -198.1715 -198.1715 -6.2594341e-10 -5.8088705e-07 6.2298672e-07 -4.3977497e-08 -198.1715 0 Loop time of 1.18609 on 1 procs for 72 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504945 -198.171504945 -198.171504945 Force two-norm initial, final = 9.67936e-07 4.82286e-09 Force max component initial, final = 7.31037e-07 1.99917e-09 Final line search alpha, max atom move = 0.5 9.99585e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0976 | 1.0976 | 1.0976 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Other | | 0.06426 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125257 -198.1715 -198.1715 1.0647565e-05 -0.0001782358 -1.7490533e-05 0.00022766903 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125257 -198.1715 -198.1715 1.0647565e-05 -0.0001782358 -1.7490533e-05 0.00022766903 -198.1715 0 125300 -198.1715 -198.1715 -3.3108835e-07 1.3671761e-05 1.0872105e-05 -2.5537131e-05 -198.1715 0 125328 -198.1715 -198.1715 7.3023282e-07 7.1828914e-07 7.1975113e-07 7.5265818e-07 -198.1715 0 Loop time of 1.1731 on 1 procs for 71 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504926 -198.171504926 -198.171504926 Force two-norm initial, final = 9.68434e-07 5.13593e-09 Force max component initial, final = 7.30592e-07 2.41529e-09 Final line search alpha, max atom move = 0.5 1.20764e-09 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 1.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Other | | 0.09222 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125328 -198.1715 -198.1715 1.1362236e-05 -0.00017680125 -1.7477435e-05 0.0002283654 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125328 -198.1715 -198.1715 1.1362236e-05 -0.00017680125 -1.7477435e-05 0.0002283654 -198.1715 0 125400 -198.1715 -198.1715 -1.3201068e-08 -3.2101229e-07 3.584017e-07 -7.6992606e-08 -198.1715 0 125500 -198.1715 -198.1715 -3.3786153e-09 -5.5341764e-09 -5.360143e-09 7.584735e-10 -198.1715 0 125595 -198.1715 -198.1715 -7.308658e-10 2.3385135e-09 -3.4784265e-09 -1.0526844e-09 -198.1715 0 Loop time of 4.36656 on 1 procs for 267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504907 -198.171504907 -198.171504907 Force two-norm initial, final = 9.67364e-07 1.39341e-11 Force max component initial, final = 7.32826e-07 1.11623e-11 Final line search alpha, max atom move = 1 1.11623e-11 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0308 | 4.0308 | 4.0308 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070197 | 0.070197 | 0.070197 | 0.0 | 1.61 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.01 Other | | 0.265 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125595 -198.1715 -198.1715 1.0615064e-05 -0.00017738185 -1.8284332e-05 0.00022751138 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125595 -198.1715 -198.1715 1.0615064e-05 -0.00017738185 -1.8284332e-05 0.00022751138 -198.1715 0 125600 -198.1715 -198.1715 1.1842385e-06 1.6582702e-07 1.9093732e-06 1.4775153e-06 -198.1715 0 125700 -198.1715 -198.1715 -6.10963e-09 6.4794568e-09 -3.8597741e-08 1.3789394e-08 -198.1715 0 125770 -198.1715 -198.1715 1.5345217e-09 6.9550268e-10 1.6326391e-09 2.2754233e-09 -198.1715 0 Loop time of 2.86006 on 1 procs for 175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504887 -198.171504887 -198.171504887 Force two-norm initial, final = 9.66487e-07 1.12256e-11 Force max component initial, final = 7.30086e-07 7.30185e-12 Final line search alpha, max atom move = 1 7.30185e-12 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6575 | 2.6575 | 2.6575 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087848 | 0.0087848 | 0.0087848 | 0.0 | 0.31 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Other | | 0.1934 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 125770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125770 -198.1715 -198.1715 1.0601101e-05 -0.00017724821 -1.8362918e-05 0.00022741443 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125770 -198.1715 -198.1715 1.0601101e-05 -0.00017724821 -1.8362918e-05 0.00022741443 -198.1715 0 125800 -198.1715 -198.1715 -4.0785677e-05 -3.7056171e-05 -4.6345174e-05 -3.8955688e-05 -198.1715 0 125900 -198.1715 -198.1715 1.9765392e-08 1.2868433e-07 5.9825629e-08 -1.2921378e-07 -198.1715 0 126000 -198.1715 -198.1715 1.1896302e-08 1.1345814e-08 1.5439596e-08 8.9034966e-09 -198.1715 0 126100 -198.1715 -198.1715 2.9033933e-10 6.8941478e-10 2.969684e-10 -1.1536519e-10 -198.1715 0 126200 -198.1715 -198.1715 -6.4401331e-10 -6.5788812e-10 -6.8500334e-10 -5.8914847e-10 -198.1715 0 126245 -198.1715 -198.1715 -8.6309238e-10 -4.7659024e-10 -1.6019007e-09 -5.1078621e-10 -198.1715 0 Loop time of 7.7649 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504868 -198.171504868 -198.171504868 Force two-norm initial, final = 9.66011e-07 5.67451e-12 Force max component initial, final = 7.29775e-07 5.14051e-12 Final line search alpha, max atom move = 1 5.14051e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1821 | 7.1821 | 7.1821 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 1.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.28 Other | | 0.4482 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 126245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126245 -198.1715 -198.1715 1.0582533e-05 -0.00017711405 -1.8449779e-05 0.00022731143 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126245 -198.1715 -198.1715 1.0582533e-05 -0.00017711405 -1.8449779e-05 0.00022731143 -198.1715 0 126290 -198.1715 -198.1715 -5.4299848e-06 -8.0600654e-06 -7.692298e-06 -5.3759087e-07 -198.1715 0 Loop time of 0.730558 on 1 procs for 45 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504849 -198.171504849 -198.171504849 Force two-norm initial, final = 9.65523e-07 3.93839e-08 Force max component initial, final = 7.29444e-07 2.58648e-08 Final line search alpha, max atom move = 1 2.58648e-08 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66008 | 0.66008 | 0.66008 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Other | | 0.06809 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 126290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126290 -198.1715 -198.1715 5.1371613e-06 -0.00018503835 -2.6224161e-05 0.00022667399 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126290 -198.1715 -198.1715 5.1371613e-06 -0.00018503835 -2.6224161e-05 0.00022667399 -198.1715 0 126300 -198.1715 -198.1715 -4.6990436e-08 1.5885552e-07 -1.0870357e-07 -1.9112326e-07 -198.1715 0 126380 -198.1715 -198.1715 9.5942493e-10 9.2372874e-09 5.8766175e-09 -1.223563e-08 -198.1715 0 Loop time of 1.4726 on 1 procs for 90 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150483 -198.17150483 -198.17150483 Force two-norm initial, final = 9.81118e-07 9.62023e-11 Force max component initial, final = 7.27399e-07 3.92642e-11 Final line search alpha, max atom move = 1 3.92642e-11 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 2.51 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Other | | 0.01379 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 126380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126380 -198.1715 -198.1715 1.0551923e-05 -0.00017683368 -1.860964e-05 0.0002270991 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126380 -198.1715 -198.1715 1.0551923e-05 -0.00017683368 -1.860964e-05 0.0002270991 -198.1715 0 126400 -198.1715 -198.1715 1.2440273e-07 2.0259791e-07 -4.8247591e-06 4.9953693e-06 -198.1715 0 126500 -198.1715 -198.1715 1.4350198e-09 2.5273938e-09 2.7229154e-09 -9.4524971e-10 -198.1715 0 126600 -198.1715 -198.1715 -4.2587727e-09 -6.3308742e-09 -8.6931077e-09 2.2476639e-09 -198.1715 0 126635 -198.1715 -198.1715 2.8163072e-09 3.0420303e-09 3.6534786e-09 1.7534126e-09 -198.1715 0 Loop time of 4.19144 on 1 procs for 255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504811 -198.171504811 -198.171504811 Force two-norm initial, final = 9.64507e-07 1.64642e-11 Force max component initial, final = 7.28763e-07 1.1724e-11 Final line search alpha, max atom move = 1 1.1724e-11 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8901 | 3.8901 | 3.8901 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028982 | 0.028982 | 0.028982 | 0.0 | 0.69 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Other | | 0.2717 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 126635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126635 -198.1715 -198.1715 1.0537564e-05 -0.00017670463 -1.8695508e-05 0.00022701283 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126635 -198.1715 -198.1715 1.0537564e-05 -0.00017670463 -1.8695508e-05 0.00022701283 -198.1715 0 126700 -198.1715 -198.1715 2.2528615e-05 2.6142503e-05 1.4494284e-05 2.6949057e-05 -198.1715 0 126797 -198.1715 -198.1715 3.3877224e-06 1.9591637e-06 3.4317602e-06 4.7722434e-06 -198.1715 0 Loop time of 2.66223 on 1 procs for 162 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504792 -198.171504792 -198.171504792 Force two-norm initial, final = 9.64068e-07 2.09492e-08 Force max component initial, final = 7.28486e-07 1.53142e-08 Final line search alpha, max atom move = 1 1.53142e-08 Iterations, force evaluations = 162 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5106 | 2.5106 | 2.5106 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080981 | 0.0080981 | 0.0080981 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Other | | 0.1432 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 126797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126797 -198.1715 -198.1715 1.3906238e-05 -0.0001746132 -1.5351088e-05 0.000231683 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126797 -198.1715 -198.1715 1.3906238e-05 -0.0001746132 -1.5351088e-05 0.000231683 -198.1715 0 126800 -198.1715 -198.1715 -0.00013778796 6.2469871e-05 -0.00046742504 -8.4087228e-06 -198.1715 0 126860 -198.1715 -198.1715 -2.8136418e-08 -3.781249e-08 -1.4802263e-08 -3.17945e-08 -198.1715 0 Loop time of 1.05562 on 1 procs for 63 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504773 -198.171504773 -198.171504773 Force two-norm initial, final = 9.71011e-07 5.29505e-09 Force max component initial, final = 7.43472e-07 1.44294e-09 Final line search alpha, max atom move = 0.5 7.21472e-10 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98148 | 0.98148 | 0.98148 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Other | | 0.05041 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 126860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126860 -198.1715 -198.1715 1.0474161e-05 -0.0001764749 -1.8881324e-05 0.0002267787 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126860 -198.1715 -198.1715 1.0474161e-05 -0.0001764749 -1.8881324e-05 0.0002267787 -198.1715 0 126900 -198.1715 -198.1715 2.0788606e-06 2.5981252e-06 2.6380414e-06 1.0004151e-06 -198.1715 0 127000 -198.1715 -198.1715 -2.2531652e-08 -4.1387688e-08 -2.6249997e-10 -2.5944767e-08 -198.1715 0 127076 -198.1715 -198.1715 2.193552e-09 -5.7594952e-10 3.0485929e-09 4.1080128e-09 -198.1715 0 Loop time of 3.60385 on 1 procs for 216 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504755 -198.171504755 -198.171504755 Force two-norm initial, final = 9.63102e-07 1.74874e-11 Force max component initial, final = 7.27735e-07 1.31826e-11 Final line search alpha, max atom move = 1 1.31826e-11 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3794 | 3.3794 | 3.3794 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051563 | 0.051563 | 0.051563 | 0.0 | 1.43 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.01 Other | | 0.1724 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 127076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127076 -198.1715 -198.1715 1.048829e-05 -0.00017630232 -1.8947148e-05 0.00022671434 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127076 -198.1715 -198.1715 1.048829e-05 -0.00017630232 -1.8947148e-05 0.00022671434 -198.1715 0 127100 -198.1715 -198.1715 3.4737078e-06 2.2257261e-06 5.0523339e-06 3.1430634e-06 -198.1715 0 127200 -198.1715 -198.1715 2.9652879e-06 9.1636658e-07 -1.6836307e-06 9.6631279e-06 -198.1715 0 127300 -198.1715 -198.1715 3.5298091e-07 8.4290002e-07 -1.1544375e-06 1.3704802e-06 -198.1715 0 127400 -198.1715 -198.1715 2.7672706e-06 3.3104266e-06 -2.1599031e-06 7.1512882e-06 -198.1715 0 127410 -198.1715 -198.1715 1.9644196e-06 -2.2061652e-06 5.9064013e-06 2.1930228e-06 -198.1715 0 Loop time of 5.5045 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504736 -198.171504736 -198.171504736 Force two-norm initial, final = 9.62628e-07 2.2122e-08 Force max component initial, final = 7.27528e-07 1.89537e-08 Final line search alpha, max atom move = 1 1.89537e-08 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1059 | 5.1059 | 5.1059 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094119 | 0.094119 | 0.094119 | 0.0 | 1.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.01 Other | | 0.3037 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 127410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127410 -198.1715 -198.1715 1.2434281e-05 -0.00017837267 -1.3127436e-05 0.00022880295 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127410 -198.1715 -198.1715 1.2434281e-05 -0.00017837267 -1.3127436e-05 0.00022880295 -198.1715 0 127500 -198.1715 -198.1715 1.5418986e-06 1.6210441e-06 1.551762e-06 1.4528898e-06 -198.1715 0 127600 -198.1715 -198.1715 1.3007192e-07 -8.2945249e-07 8.5627404e-07 3.633942e-07 -198.1715 0 127700 -198.1715 -198.1715 -2.104073e-07 -6.8634873e-08 -4.6863846e-07 -9.3948569e-08 -198.1715 0 127740 -198.1715 -198.1715 4.693664e-08 -5.5877011e-09 1.2991498e-07 1.6482643e-08 -198.1715 0 Loop time of 5.36829 on 1 procs for 330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504717 -198.171504717 -198.171504717 Force two-norm initial, final = 9.70841e-07 5.27774e-10 Force max component initial, final = 7.3423e-07 4.16898e-10 Final line search alpha, max atom move = 1 4.16898e-10 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8972 | 4.8972 | 4.8972 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17519 | 0.17519 | 0.17519 | 0.0 | 3.26 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.01 Other | | 0.2951 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 127740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127740 -198.1715 -198.1715 1.050062e-05 -0.00017603671 -1.8987621e-05 0.00022652619 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127740 -198.1715 -198.1715 1.050062e-05 -0.00017603671 -1.8987621e-05 0.00022652619 -198.1715 0 127763 -198.1715 -198.1715 9.6203405e-08 1.9268089e-06 1.4897467e-06 -3.1279453e-06 -198.1715 0 Loop time of 0.379638 on 1 procs for 23 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504698 -198.171504698 -198.171504698 Force two-norm initial, final = 9.61694e-07 2.34367e-08 Force max component initial, final = 7.26924e-07 1.00376e-08 Final line search alpha, max atom move = 1 1.00376e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35862 | 0.35862 | 0.35862 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016338 | 0.016338 | 0.016338 | 0.0 | 4.30 Other | | 0.003508 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 127763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127763 -198.1715 -198.1715 1.0533676e-05 -0.00017396897 -1.7711453e-05 0.00022328145 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127763 -198.1715 -198.1715 1.0533676e-05 -0.00017396897 -1.7711453e-05 0.00022328145 -198.1715 0 127800 -198.1715 -198.1715 2.7613823e-05 -8.6226313e-06 -4.5442486e-06 9.6008348e-05 -198.1715 0 127841 -198.1715 -198.1715 2.0133661e-07 7.6940773e-07 7.1259673e-07 -8.7799464e-07 -198.1715 0 Loop time of 1.29324 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150468 -198.17150468 -198.17150468 Force two-norm initial, final = 9.49875e-07 4.44981e-09 Force max component initial, final = 7.16512e-07 2.81749e-09 Final line search alpha, max atom move = 1 2.81749e-09 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039113 | 0.0039113 | 0.0039113 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Other | | 0.0532 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 127841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127841 -198.1715 -198.1715 1.062261e-05 -0.00017499107 -1.85722e-05 0.0002254311 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127841 -198.1715 -198.1715 1.062261e-05 -0.00017499107 -1.85722e-05 0.0002254311 -198.1715 0 127881 -198.1715 -198.1715 -2.2433933e-07 5.3166427e-07 -9.9821737e-07 -2.0646488e-07 -198.1715 0 Loop time of 0.662237 on 1 procs for 40 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504661 -198.171504661 -198.171504661 Force two-norm initial, final = 9.5699e-07 1.4107e-08 Force max component initial, final = 7.2341e-07 3.94366e-09 Final line search alpha, max atom move = 0.5 1.97183e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5969 | 0.5969 | 0.5969 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Other | | 0.0429 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 127881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127881 -198.1715 -198.1715 1.0180719e-05 -0.00017509351 -2.0366702e-05 0.00022600237 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127881 -198.1715 -198.1715 1.0180719e-05 -0.00017509351 -2.0366702e-05 0.00022600237 -198.1715 0 127900 -198.1715 -198.1715 -2.8039351e-07 -3.2822025e-05 6.2160486e-05 -3.0179642e-05 -198.1715 0 128000 -198.1715 -198.1715 -9.9086001e-10 1.1287195e-08 -9.5258876e-09 -4.7338872e-09 -198.1715 0 128087 -198.1715 -198.1715 -1.3286006e-08 3.9002039e-09 -4.7560195e-09 -3.9002201e-08 -198.1715 0 Loop time of 3.41261 on 1 procs for 206 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 = -198.171504642 -198.171504642 -198.171504642 Force two-norm initial, final = 9.59004e-07 1.27075e-10 Force max component initial, final = 7.25243e-07 1.25158e-10 Final line search alpha, max atom move = 1 1.25158e-10 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1537 | 3.1537 | 3.1537 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067633 | 0.067633 | 0.067633 | 0.0 | 1.98 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.01 Other | | 0.1908 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 128087 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128087 -198.1715 -198.1715 1.0375574e-05 -0.00017548596 -1.9456891e-05 0.00022606958 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128087 -198.1715 -198.1715 1.0375574e-05 -0.00017548596 -1.9456891e-05 0.00022606958 -198.1715 0 128100 -198.1715 -198.1715 -6.8040154e-08 -2.5704049e-05 3.6729999e-05 -1.1230071e-05 -198.1715 0 128149 -198.1715 -198.1715 9.2079533e-09 -8.8096417e-08 1.0626623e-07 9.4540451e-09 -198.1715 0 Loop time of 1.0381 on 1 procs for 62 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504624 -198.171504624 -198.171504624 Force two-norm initial, final = 9.59615e-07 6.96741e-09 Force max component initial, final = 7.25459e-07 1.71798e-09 Final line search alpha, max atom move = 0.5 8.58992e-10 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92302 | 0.92302 | 0.92302 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064382 | 0.064382 | 0.064382 | 0.0 | 6.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Other | | 0.05054 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 128149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128149 -198.1715 -198.1715 1.0381839e-05 -0.00017544265 -1.9429549e-05 0.00022601771 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128149 -198.1715 -198.1715 1.0381839e-05 -0.00017544265 -1.9429549e-05 0.00022601771 -198.1715 0 128200 -198.1715 -198.1715 2.8355538e-05 3.6154308e-05 2.4730956e-05 2.418135e-05 -198.1715 0 128300 -198.1715 -198.1715 -9.6796722e-06 -1.9213835e-05 7.8591159e-07 -1.0611093e-05 -198.1715 0 128400 -198.1715 -198.1715 4.4413493e-07 2.128417e-06 -1.4139533e-06 6.1794113e-07 -198.1715 0 128500 -198.1715 -198.1715 4.5502718e-08 -1.6008338e-07 1.7588119e-07 1.2071034e-07 -198.1715 0 128600 -198.1715 -198.1715 -3.9238654e-08 5.2032684e-08 -6.3176485e-08 -1.0657216e-07 -198.1715 0 128700 -198.1715 -198.1715 7.8975896e-09 1.4646515e-08 7.7104845e-10 8.2752051e-09 -198.1715 0 128800 -198.1715 -198.1715 -1.1969679e-09 7.825927e-10 -3.130568e-09 -1.2429283e-09 -198.1715 0 128810 -198.1715 -198.1715 9.6015636e-11 -9.5665904e-11 1.7821715e-10 2.0549566e-10 -198.1715 0 Loop time of 10.8683 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 = -198.171504605 -198.171504605 -198.171504605 Force two-norm initial, final = 9.59435e-07 1.1929e-12 Force max component initial, final = 7.25293e-07 6.59437e-13 Final line search alpha, max atom move = 1 6.59437e-13 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.084 | 10.084 | 10.084 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19598 | 0.19598 | 0.19598 | 0.0 | 1.80 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.5866 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 128810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128810 -198.1715 -198.1715 1.0356537e-05 -0.00017521932 -1.9619294e-05 0.00022590822 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128810 -198.1715 -198.1715 1.0356537e-05 -0.00017521932 -1.9619294e-05 0.00022590822 -198.1715 0 128845 -198.1715 -198.1715 -1.6694204e-07 -2.1571566e-07 -1.714919e-07 -1.1361856e-07 -198.1715 0 Loop time of 0.56696 on 1 procs for 35 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504587 -198.171504587 -198.171504587 Force two-norm initial, final = 9.58752e-07 1.35397e-08 Force max component initial, final = 7.24941e-07 5.65118e-09 Final line search alpha, max atom move = 0.5 2.82559e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55986 | 0.55986 | 0.55986 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Other | | 0.005301 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 128845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128845 -198.1715 -198.1715 1.0173282e-05 -0.00017529967 -1.9874616e-05 0.00022569413 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128845 -198.1715 -198.1715 1.0173282e-05 -0.00017529967 -1.9874616e-05 0.00022569413 -198.1715 0 128900 -198.1715 -198.1715 2.0874573e-06 -1.8989298e-06 -7.6952035e-07 8.9308221e-06 -198.1715 0 128990 -198.1715 -198.1715 -4.7162275e-09 -6.6661116e-09 -5.1043732e-09 -2.3781977e-09 -198.1715 0 Loop time of 2.36577 on 1 procs for 145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504568 -198.171504568 -198.171504568 Force two-norm initial, final = 9.58537e-07 3.43148e-11 Force max component initial, final = 7.24254e-07 2.13916e-11 Final line search alpha, max atom move = 1 2.13916e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2341 | 2.2341 | 2.2341 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027568 | 0.027568 | 0.027568 | 0.0 | 1.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Other | | 0.1038 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 128990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128990 -198.1715 -198.1715 1.0319294e-05 -0.00017495529 -1.9791897e-05 0.00022570507 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128990 -198.1715 -198.1715 1.0319294e-05 -0.00017495529 -1.9791897e-05 0.00022570507 -198.1715 0 129000 -198.1715 -198.1715 4.4763557e-08 1.5457217e-07 -2.4358849e-08 4.0773508e-09 -198.1715 0 129100 -198.1715 -198.1715 -2.1225497e-06 -1.5695451e-06 -3.7546754e-06 -1.0434288e-06 -198.1715 0 129179 -198.1715 -198.1715 -2.2269667e-06 -3.2897323e-06 -2.2057789e-06 -1.1853888e-06 -198.1715 0 Loop time of 3.06828 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150455 -198.17150455 -198.17150455 Force two-norm initial, final = 9.57793e-07 1.32996e-08 Force max component initial, final = 7.24289e-07 1.05568e-08 Final line search alpha, max atom move = 1 1.05568e-08 Iterations, force evaluations = 189 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8753 | 2.8753 | 2.8753 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066154 | 0.066154 | 0.066154 | 0.0 | 2.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Other | | 0.1264 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129179 -198.1715 -198.1715 8.0808455e-06 -0.000178103 -2.2076214e-05 0.00022442175 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129179 -198.1715 -198.1715 8.0808455e-06 -0.000178103 -2.2076214e-05 0.00022442175 -198.1715 0 129200 -198.1715 -198.1715 6.450272e-06 -6.7649409e-06 1.528917e-07 2.5962865e-05 -198.1715 0 129235 -198.1715 -198.1715 -2.5284337e-06 -6.1130376e-06 -2.3093402e-06 8.3707687e-07 -198.1715 0 Loop time of 0.919633 on 1 procs for 56 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504532 -198.171504532 -198.171504532 Force two-norm initial, final = 9.61085e-07 2.33914e-08 Force max component initial, final = 7.20171e-07 1.96168e-08 Final line search alpha, max atom move = 1 1.96168e-08 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84705 | 0.84705 | 0.84705 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.52 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Other | | 0.0493 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129235 -198.1715 -198.1715 7.7631547e-06 -0.00018079109 -2.2263433e-05 0.00022634398 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129235 -198.1715 -198.1715 7.7631547e-06 -0.00018079109 -2.2263433e-05 0.00022634398 -198.1715 0 129245 -198.1715 -198.1715 3.3194204e-07 3.880379e-07 3.2189399e-07 2.8589422e-07 -198.1715 0 Loop time of 0.184477 on 1 procs for 10 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504513 -198.171504513 -198.171504513 Force two-norm initial, final = 9.71041e-07 4.38157e-08 Force max component initial, final = 7.2634e-07 1.74081e-08 Final line search alpha, max atom move = 1 1.74081e-08 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16194 | 0.16194 | 0.16194 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.01 Other | | 0.022 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129245 -198.1715 -198.1715 1.0607337e-05 -0.00017415466 -1.9715881e-05 0.00022569255 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129245 -198.1715 -198.1715 1.0607337e-05 -0.00017415466 -1.9715881e-05 0.00022569255 -198.1715 0 129279 -198.1715 -198.1715 6.1009303e-08 1.2070937e-06 -1.1938324e-06 1.6976665e-07 -198.1715 0 Loop time of 0.564579 on 1 procs for 34 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504495 -198.171504495 -198.171504495 Force two-norm initial, final = 9.57265e-07 3.32709e-08 Force max component initial, final = 7.24249e-07 1.17393e-08 Final line search alpha, max atom move = 0.5 5.86967e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52114 | 0.52114 | 0.52114 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Other | | 0.02133 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129279 -198.1715 -198.1715 1.0320166e-05 -0.00017320033 -2.131526e-05 0.00022547609 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129279 -198.1715 -198.1715 1.0320166e-05 -0.00017320033 -2.131526e-05 0.00022547609 -198.1715 0 129300 -198.1715 -198.1715 6.0350825e-05 5.5932546e-05 5.9402855e-05 6.5717074e-05 -198.1715 0 129348 -198.1715 -198.1715 4.5446134e-10 -3.8468661e-07 3.7788995e-07 8.1600374e-09 -198.1715 0 Loop time of 1.12933 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504477 -198.171504477 -198.171504477 Force two-norm initial, final = 9.5485e-07 4.11129e-09 Force max component initial, final = 7.23554e-07 1.23446e-09 Final line search alpha, max atom move = 0.5 6.17231e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Other | | 0.04705 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129348 -198.1715 -198.1715 1.0243414e-05 -0.00017465675 -1.9827242e-05 0.00022521424 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129348 -198.1715 -198.1715 1.0243414e-05 -0.00017465675 -1.9827242e-05 0.00022521424 -198.1715 0 129396 -198.1715 -198.1715 1.2897608e-07 7.4543523e-07 4.8281548e-07 -8.4132246e-07 -198.1715 0 Loop time of 0.774204 on 1 procs for 48 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504459 -198.171504459 -198.171504459 Force two-norm initial, final = 9.56092e-07 1.48687e-08 Force max component initial, final = 7.22714e-07 3.38369e-09 Final line search alpha, max atom move = 1 3.38369e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6666 | 0.6666 | 0.6666 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02277 | 0.02277 | 0.02277 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Other | | 0.08474 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129396 -198.1715 -198.1715 1.0355724e-05 -0.0001733913 -1.9805961e-05 0.00022426443 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129396 -198.1715 -198.1715 1.0355724e-05 -0.0001733913 -1.9805961e-05 0.00022426443 -198.1715 0 129400 -198.1715 -198.1715 9.2000591e-08 -1.7288729e-07 4.7738204e-07 -2.8492972e-08 -198.1715 0 129500 -198.1715 -198.1715 -6.0698372e-07 -7.9435408e-08 -1.1320112e-06 -6.0950456e-07 -198.1715 0 129600 -198.1715 -198.1715 7.8269979e-08 1.11823e-07 4.2755224e-08 8.0231707e-08 -198.1715 0 129700 -198.1715 -198.1715 -3.591203e-09 -4.8805123e-08 4.8594353e-08 -1.056284e-08 -198.1715 0 129800 -198.1715 -198.1715 -1.053867e-09 -1.7681303e-09 -1.1852366e-09 -2.0823411e-10 -198.1715 0 129807 -198.1715 -198.1715 2.2615333e-10 -9.4201065e-10 1.4126692e-10 1.4792037e-09 -198.1715 0 Loop time of 6.68549 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150444 -198.17150444 -198.17150444 Force two-norm initial, final = 9.51464e-07 6.12855e-12 Force max component initial, final = 7.19666e-07 4.74678e-12 Final line search alpha, max atom move = 1 4.74678e-12 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2386 | 6.2386 | 6.2386 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077471 | 0.077471 | 0.077471 | 0.0 | 1.16 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.01 Other | | 0.3684 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 129807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129807 -198.1715 -198.1715 1.021074e-05 -0.00017400242 -2.0372333e-05 0.00022500698 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129807 -198.1715 -198.1715 1.021074e-05 -0.00017400242 -2.0372333e-05 0.00022500698 -198.1715 0 129900 -198.1715 -198.1715 8.4116154e-09 3.3642257e-08 -1.5289735e-08 6.8823243e-09 -198.1715 0 130000 -198.1715 -198.1715 3.0057156e-08 -7.4760111e-08 3.3980461e-08 1.3095112e-07 -198.1715 0 130100 -198.1715 -198.1715 -5.0227452e-09 -5.1910126e-09 -1.3085017e-08 3.2077937e-09 -198.1715 0 130119 -198.1715 -198.1715 2.7020668e-10 1.1275457e-10 1.5974122e-11 6.8189136e-10 -198.1715 0 Loop time of 5.12415 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504422 -198.171504422 -198.171504422 Force two-norm initial, final = 9.54417e-07 3.38815e-12 Force max component initial, final = 7.22049e-07 2.18819e-12 Final line search alpha, max atom move = 1 2.18819e-12 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7296 | 4.7296 | 4.7296 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0972 | 0.0972 | 0.0972 | 0.0 | 1.90 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Other | | 0.2966 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 130119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130119 -198.1715 -198.1715 1.0194617e-05 -0.00017386599 -2.0456073e-05 0.00022490591 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130119 -198.1715 -198.1715 1.0194617e-05 -0.00017386599 -2.0456073e-05 0.00022490591 -198.1715 0 130200 -198.1715 -198.1715 9.5865599e-07 -7.3305587e-07 6.3099655e-07 2.9780273e-06 -198.1715 0 130300 -198.1715 -198.1715 1.4087448e-07 1.3213386e-07 1.7887041e-07 1.1161915e-07 -198.1715 0 130305 -198.1715 -198.1715 -9.7836478e-09 -4.4185442e-08 2.2055393e-08 -7.2208945e-09 -198.1715 0 Loop time of 3.04011 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504404 -198.171504404 -198.171504404 Force two-norm initial, final = 9.53932e-07 1.92014e-10 Force max component initial, final = 7.21725e-07 1.41791e-10 Final line search alpha, max atom move = 1 1.41791e-10 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8511 | 2.8511 | 2.8511 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0661 | 0.0661 | 0.0661 | 0.0 | 2.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.01 Other | | 0.1225 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 130305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130305 -198.1715 -198.1715 1.0168331e-05 -0.00017377495 -2.0517753e-05 0.0002247977 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130305 -198.1715 -198.1715 1.0168331e-05 -0.00017377495 -2.0517753e-05 0.0002247977 -198.1715 0 130400 -198.1715 -198.1715 -1.0819706e-08 2.8435103e-08 -3.5378211e-08 -2.5516011e-08 -198.1715 0 130500 -198.1715 -198.1715 -4.9015028e-09 -5.3408904e-09 -4.4015416e-09 -4.9620766e-09 -198.1715 0 130587 -198.1715 -198.1715 2.4863132e-10 -8.2401199e-13 2.0299515e-10 5.4372284e-10 -198.1715 0 Loop time of 4.64199 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504386 -198.171504386 -198.171504386 Force two-norm initial, final = 9.53507e-07 6.05581e-12 Force max component initial, final = 7.21377e-07 1.74481e-12 Final line search alpha, max atom move = 1 1.74481e-12 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3556 | 4.3556 | 4.3556 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083319 | 0.083319 | 0.083319 | 0.0 | 1.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Other | | 0.2023 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 130587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130587 -198.1715 -198.1715 1.0162181e-05 -0.00017359545 -2.0623234e-05 0.00022470523 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130587 -198.1715 -198.1715 1.0162181e-05 -0.00017359545 -2.0623234e-05 0.00022470523 -198.1715 0 130600 -198.1715 -198.1715 -9.5056544e-08 6.3489407e-06 -8.8819899e-08 -6.5452905e-06 -198.1715 0 130700 -198.1715 -198.1715 -6.3886734e-09 -6.2235302e-09 -1.9418516e-08 6.476026e-09 -198.1715 0 130800 -198.1715 -198.1715 1.3393262e-09 9.1884618e-11 5.4682178e-09 -1.5421239e-09 -198.1715 0 130900 -198.1715 -198.1715 -1.9129321e-10 -4.9704195e-10 -1.7797983e-10 1.0114214e-10 -198.1715 0 130985 -198.1715 -198.1715 3.0965862e-10 -4.5157503e-10 1.1539203e-09 2.2663056e-10 -198.1715 0 Loop time of 6.54612 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504368 -198.171504368 -198.171504368 Force two-norm initial, final = 9.5297e-07 4.23036e-12 Force max component initial, final = 7.21081e-07 3.70294e-12 Final line search alpha, max atom move = 1 3.70294e-12 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0819 | 6.0819 | 6.0819 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 1.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.021156 | 0.021156 | 0.021156 | 0.0 | 0.32 Other | | 0.3256 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 130985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130985 -198.1715 -198.1715 1.0146011e-05 -0.00017346059 -2.0705934e-05 0.00022460456 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130985 -198.1715 -198.1715 1.0146011e-05 -0.00017346059 -2.0705934e-05 0.00022460456 -198.1715 0 131000 -198.1715 -198.1715 6.5084855e-07 6.0259522e-08 1.1486798e-06 7.4360636e-07 -198.1715 0 131100 -198.1715 -198.1715 -6.1540589e-08 -2.315624e-08 -3.2698637e-08 -1.2876689e-07 -198.1715 0 131130 -198.1715 -198.1715 -1.8038165e-08 -3.8082378e-08 -5.2634322e-09 -1.0768686e-08 -198.1715 0 Loop time of 2.36838 on 1 procs for 145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150435 -198.17150435 -198.17150435 Force two-norm initial, final = 9.52488e-07 2.14892e-10 Force max component initial, final = 7.20758e-07 1.22207e-10 Final line search alpha, max atom move = 1 1.22207e-10 Iterations, force evaluations = 145 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2365 | 2.2365 | 2.2365 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007252 | 0.007252 | 0.007252 | 0.0 | 0.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Other | | 0.1242 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131130 -198.1715 -198.1715 1.0111437e-05 -0.00017336301 -2.0796002e-05 0.00022449332 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131130 -198.1715 -198.1715 1.0111437e-05 -0.00017336301 -2.0796002e-05 0.00022449332 -198.1715 0 131165 -198.1715 -198.1715 -1.4082625e-07 -1.3920002e-06 1.2109868e-06 -2.414653e-07 -198.1715 0 Loop time of 0.568087 on 1 procs for 35 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504333 -198.171504333 -198.171504333 Force two-norm initial, final = 9.52052e-07 1.48438e-08 Force max component initial, final = 7.20401e-07 5.6842e-09 Final line search alpha, max atom move = 0.5 2.8421e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51936 | 0.51936 | 0.51936 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Other | | 0.04691 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131165 -198.1715 -198.1715 9.9724466e-06 -0.00017458158 -1.9663454e-05 0.00022416237 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131165 -198.1715 -198.1715 9.9724466e-06 -0.00017458158 -1.9663454e-05 0.00022416237 -198.1715 0 131200 -198.1715 -198.1715 -7.2828908e-06 -6.4008173e-05 -5.4712496e-05 9.6871996e-05 -198.1715 0 131300 -198.1715 -198.1715 -9.6599804e-10 -1.5274533e-09 -1.0351334e-09 -3.3540744e-10 -198.1715 0 131318 -198.1715 -198.1715 3.8805994e-09 3.9756866e-09 2.6708808e-09 4.9952308e-09 -198.1715 0 Loop time of 2.51093 on 1 procs for 153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504315 -198.171504315 -198.171504315 Force two-norm initial, final = 9.53401e-07 2.26088e-11 Force max component initial, final = 7.19339e-07 1.60297e-11 Final line search alpha, max atom move = 1 1.60297e-11 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3002 | 2.3002 | 2.3002 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 1.12 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Other | | 0.1823 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131318 -198.1715 -198.1715 1.010096e-05 -0.00017305026 -2.0955396e-05 0.00022430854 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131318 -198.1715 -198.1715 1.010096e-05 -0.00017305026 -2.0955396e-05 0.00022430854 -198.1715 0 131400 -198.1715 -198.1715 -6.702216e-09 -1.7703788e-07 1.7736746e-07 -2.0436228e-08 -198.1715 0 131500 -198.1715 -198.1715 8.6733575e-09 -9.2470517e-09 1.7974929e-08 1.7292195e-08 -198.1715 0 131600 -198.1715 -198.1715 3.6880576e-09 5.067942e-09 7.4060388e-09 -1.4098079e-09 -198.1715 0 131700 -198.1715 -198.1715 4.1229256e-09 -9.8790683e-10 1.2010528e-08 1.3461556e-09 -198.1715 0 131767 -198.1715 -198.1715 4.9803963e-10 4.5983089e-10 1.0114809e-09 2.2807114e-11 -198.1715 0 Loop time of 7.36734 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504297 -198.171504297 -198.171504297 Force two-norm initial, final = 9.51049e-07 4.3944e-12 Force max component initial, final = 7.19808e-07 3.24585e-12 Final line search alpha, max atom move = 1 3.24585e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7896 | 6.7896 | 6.7896 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 2.46 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.01 Other | | 0.3954 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131767 -198.1715 -198.1715 1.0081337e-05 -0.0001729185 -2.1040761e-05 0.00022420328 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131767 -198.1715 -198.1715 1.0081337e-05 -0.0001729185 -2.1040761e-05 0.00022420328 -198.1715 0 131800 -198.1715 -198.1715 -9.4106424e-09 -1.5262466e-08 -3.6676386e-08 2.3706925e-08 -198.1715 0 131801 -198.1715 -198.1715 -9.4106424e-09 -1.5262466e-08 -3.6676386e-08 2.3706925e-08 -198.1715 0 Loop time of 0.561432 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504279 -198.171504279 -198.171504279 Force two-norm initial, final = 9.50564e-07 1.34698e-08 Force max component initial, final = 7.1947e-07 5.63515e-09 Final line search alpha, max atom move = 0.5 2.81757e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55443 | 0.55443 | 0.55443 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Other | | 0.005207 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131801 -198.1715 -198.1715 1.0055243e-05 -0.00017279889 -2.1162093e-05 0.00022412671 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131801 -198.1715 -198.1715 1.0055243e-05 -0.00017279889 -2.1162093e-05 0.00022412671 -198.1715 0 131864 -198.1715 -198.1715 8.9656919e-09 4.9778994e-07 -6.2445714e-07 1.5356428e-07 -198.1715 0 Loop time of 1.03852 on 1 procs for 63 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 = -198.171504261 -198.171504261 -198.171504261 Force two-norm initial, final = 9.50277e-07 1.03342e-08 Force max component initial, final = 7.19224e-07 2.52674e-09 Final line search alpha, max atom move = 0.5 1.26337e-09 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98489 | 0.98489 | 0.98489 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032046 | 0.0032046 | 0.0032046 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Other | | 0.0503 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131864 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131864 -198.1715 -198.1715 1.0057385e-05 -0.0001721506 -2.1833506e-05 0.00022415626 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131864 -198.1715 -198.1715 1.0057385e-05 -0.0001721506 -2.1833506e-05 0.00022415626 -198.1715 0 131900 -198.1715 -198.1715 -2.3664859e-08 7.5814069e-07 -9.9054107e-07 1.614058e-07 -198.1715 0 131934 -198.1715 -198.1715 1.7101141e-08 -7.1141805e-08 1.2613603e-07 -3.6908042e-09 -198.1715 0 Loop time of 1.155 on 1 procs for 70 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 = -198.171504244 -198.171504244 -198.171504244 Force two-norm initial, final = 9.49238e-07 2.27839e-09 Force max component initial, final = 7.19319e-07 6.46492e-10 Final line search alpha, max atom move = 0.5 3.23246e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 3.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Other | | 0.07187 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 131934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131934 -198.1715 -198.1715 1.0049308e-05 -0.00017258419 -2.1166598e-05 0.00022389871 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131934 -198.1715 -198.1715 1.0049308e-05 -0.00017258419 -2.1166598e-05 0.00022389871 -198.1715 0 132000 -198.1715 -198.1715 6.4749948e-06 1.2754451e-06 4.7294251e-06 1.3420114e-05 -198.1715 0 132100 -198.1715 -198.1715 8.7045025e-10 2.2722783e-09 2.1758517e-09 -1.8367793e-09 -198.1715 0 132200 -198.1715 -198.1715 1.3729614e-09 1.9121374e-09 -1.0725312e-09 3.2792779e-09 -198.1715 0 132300 -198.1715 -198.1715 -3.0042938e-09 -4.0083454e-09 -2.1187595e-09 -2.8857764e-09 -198.1715 0 132353 -198.1715 -198.1715 -6.8921964e-11 -5.3269833e-10 6.7328088e-10 -3.4734844e-10 -198.1715 0 Loop time of 6.89022 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504226 -198.171504226 -198.171504226 Force two-norm initial, final = 9.49263e-07 5.48518e-12 Force max component initial, final = 7.18493e-07 2.16056e-12 Final line search alpha, max atom move = 1 2.16056e-12 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3551 | 6.3551 | 6.3551 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082097 | 0.082097 | 0.082097 | 0.0 | 1.19 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.01 Other | | 0.452 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 132353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132353 -198.1715 -198.1715 1.001594e-05 -0.00017237827 -2.1375717e-05 0.0002238018 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132353 -198.1715 -198.1715 1.001594e-05 -0.00017237827 -2.1375717e-05 0.0002238018 -198.1715 0 132400 -198.1715 -198.1715 -4.8667312e-06 -4.1763297e-06 -5.5301835e-06 -4.8936804e-06 -198.1715 0 132500 -198.1715 -198.1715 -7.1075672e-08 -4.221249e-07 1.7172687e-07 3.7171019e-08 -198.1715 0 132600 -198.1715 -198.1715 -9.6871386e-08 -1.1040295e-08 -1.16387e-07 -1.6318686e-07 -198.1715 0 132700 -198.1715 -198.1715 4.5094699e-09 5.7331051e-09 6.0338904e-09 1.7614144e-09 -198.1715 0 132800 -198.1715 -198.1715 -1.403443e-10 2.6290293e-09 -1.3748778e-09 -1.6751844e-09 -198.1715 0 132810 -198.1715 -198.1715 -8.109826e-10 -2.0049959e-09 -1.2216068e-10 -3.0579119e-10 -198.1715 0 Loop time of 7.49717 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504209 -198.171504209 -198.171504209 Force two-norm initial, final = 9.48644e-07 7.35751e-12 Force max component initial, final = 7.18182e-07 6.43405e-12 Final line search alpha, max atom move = 1 6.43405e-12 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9423 | 6.9423 | 6.9423 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 1.55 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.01 Other | | 0.4373 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 132810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132810 -198.1715 -198.1715 9.9990035e-06 -0.0001722444 -2.1460132e-05 0.00022370154 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132810 -198.1715 -198.1715 9.9990035e-06 -0.0001722444 -2.1460132e-05 0.00022370154 -198.1715 0 132900 -198.1715 -198.1715 7.2516319e-07 -1.3299122e-05 -4.4623612e-06 1.9936973e-05 -198.1715 0 133000 -198.1715 -198.1715 -1.1005844e-08 -2.2810187e-07 -3.1829334e-07 5.1337767e-07 -198.1715 0 133100 -198.1715 -198.1715 -6.7365618e-07 -1.0936247e-06 -1.4687669e-06 5.4142308e-07 -198.1715 0 133200 -198.1715 -198.1715 -3.3320201e-09 -1.5109699e-07 5.4577291e-07 -4.0467197e-07 -198.1715 0 133300 -198.1715 -198.1715 -8.7014931e-10 1.1072011e-09 1.0822563e-09 -4.7999053e-09 -198.1715 0 133400 -198.1715 -198.1715 -2.3493961e-10 -1.1337214e-09 4.0763257e-10 2.1269976e-11 -198.1715 0 133412 -198.1715 -198.1715 -1.6377369e-09 -1.338035e-09 -1.0971422e-09 -2.4780336e-09 -198.1715 0 Loop time of 9.85068 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504191 -198.171504191 -198.171504191 Force two-norm initial, final = 9.48168e-07 1.1889e-11 Force max component initial, final = 7.1786e-07 7.95203e-12 Final line search alpha, max atom move = 1 7.95203e-12 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0839 | 9.0839 | 9.0839 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15993 | 0.15993 | 0.15993 | 0.0 | 1.62 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.01 Other | | 0.6054 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133412 -198.1715 -198.1715 9.9819713e-06 -0.00017210839 -2.1544801e-05 0.0002235991 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133412 -198.1715 -198.1715 9.9819713e-06 -0.00017210839 -2.1544801e-05 0.0002235991 -198.1715 0 133446 -198.1715 -198.1715 1.2616495e-08 1.3079619e-07 -1.1187425e-07 1.8927546e-08 -198.1715 0 Loop time of 0.565763 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504173 -198.171504173 -198.171504173 Force two-norm initial, final = 9.47683e-07 1.34691e-08 Force max component initial, final = 7.17531e-07 5.63168e-09 Final line search alpha, max atom move = 0.5 2.81584e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53851 | 0.53851 | 0.53851 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.0255 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133446 -198.1715 -198.1715 9.9800171e-06 -0.00017184094 -2.173927e-05 0.00022352026 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133446 -198.1715 -198.1715 9.9800171e-06 -0.00017184094 -2.173927e-05 0.00022352026 -198.1715 0 133500 -198.1715 -198.1715 7.583254e-07 2.1009212e-05 1.8932291e-05 -3.7666527e-05 -198.1715 0 133598 -198.1715 -198.1715 4.4394853e-09 4.3591696e-09 4.5187538e-09 4.4405324e-09 -198.1715 0 Loop time of 2.47506 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504156 -198.171504156 -198.171504156 Force two-norm initial, final = 9.47129e-07 2.77665e-11 Force max component initial, final = 7.17278e-07 1.45007e-11 Final line search alpha, max atom move = 1 1.45007e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3423 | 2.3423 | 2.3423 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048279 | 0.048279 | 0.048279 | 0.0 | 1.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Other | | 0.08412 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133598 -198.1715 -198.1715 9.9556163e-06 -0.00017183207 -2.1706517e-05 0.00022340544 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133598 -198.1715 -198.1715 9.9556163e-06 -0.00017183207 -2.1706517e-05 0.00022340544 -198.1715 0 133600 -198.1715 -198.1715 0.00012874959 0.00023301852 3.8642144e-06 0.00014936604 -198.1715 0 133700 -198.1715 -198.1715 8.7867115e-09 3.5366761e-09 9.1290034e-09 1.3694455e-08 -198.1715 0 133800 -198.1715 -198.1715 -2.0241716e-09 -2.8677861e-09 -1.8469361e-09 -1.3577925e-09 -198.1715 0 133842 -198.1715 -198.1715 1.0698025e-09 8.7035617e-10 1.5231096e-09 8.1594162e-10 -198.1715 0 Loop time of 3.99767 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504139 -198.171504139 -198.171504139 Force two-norm initial, final = 9.46729e-07 6.39878e-12 Force max component initial, final = 7.1691e-07 4.88767e-12 Final line search alpha, max atom move = 1 4.88767e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7483 | 3.7483 | 3.7483 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068981 | 0.068981 | 0.068981 | 0.0 | 1.73 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.01 Other | | 0.1798 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133842 -198.1715 -198.1715 9.9360143e-06 -0.00017170033 -2.1793171e-05 0.00022330154 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133842 -198.1715 -198.1715 9.9360143e-06 -0.00017170033 -2.1793171e-05 0.00022330154 -198.1715 0 133900 -198.1715 -198.1715 8.8526839e-07 8.0114833e-07 9.2599637e-07 9.2866047e-07 -198.1715 0 133907 -198.1715 -198.1715 1.4960574e-07 -1.8492503e-07 7.77128e-07 -1.4338575e-07 -198.1715 0 Loop time of 1.0818 on 1 procs for 65 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504121 -198.171504121 -198.171504121 Force two-norm initial, final = 9.46248e-07 7.36308e-09 Force max component initial, final = 7.16576e-07 2.49381e-09 Final line search alpha, max atom move = 0.5 1.2469e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97034 | 0.97034 | 0.97034 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039983 | 0.039983 | 0.039983 | 0.0 | 3.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Other | | 0.0713 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 133907 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133907 -198.1715 -198.1715 1.0068338e-05 -0.00017175078 -2.1101265e-05 0.00022305706 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133907 -198.1715 -198.1715 1.0068338e-05 -0.00017175078 -2.1101265e-05 0.00022305706 -198.1715 0 134000 -198.1715 -198.1715 4.6746382e-06 -2.3303628e-06 1.1625549e-05 4.7287279e-06 -198.1715 0 134100 -198.1715 -198.1715 -4.8721162e-08 -1.3267532e-07 5.4854605e-08 -6.8342771e-08 -198.1715 0 134108 -198.1715 -198.1715 5.6927508e-07 -1.8025702e-06 2.7454692e-06 7.6492625e-07 -198.1715 0 Loop time of 3.34134 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504104 -198.171504104 -198.171504104 Force two-norm initial, final = 9.45615e-07 1.08459e-08 Force max component initial, final = 7.15792e-07 8.81023e-09 Final line search alpha, max atom move = 1 8.81023e-09 Iterations, force evaluations = 201 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0838 | 3.0838 | 3.0838 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04684 | 0.04684 | 0.04684 | 0.0 | 1.40 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Other | | 0.2102 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134108 -198.1715 -198.1715 1.0471813e-05 -0.00017323309 -1.9216579e-05 0.00022386511 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134108 -198.1715 -198.1715 1.0471813e-05 -0.00017323309 -1.9216579e-05 0.00022386511 -198.1715 0 134113 -198.1715 -198.1715 1.1526748e-06 1.1110744e-07 1.7073305e-06 1.6395865e-06 -198.1715 0 Loop time of 0.0929861 on 1 procs for 5 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 = -198.171504087 -198.171504087 -198.171504087 Force two-norm initial, final = 9.49901e-07 7.19349e-08 Force max component initial, final = 7.18385e-07 2.90758e-08 Final line search alpha, max atom move = 1 2.90758e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091855 | 0.091855 | 0.091855 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.01 Other | | 0.000807 | | | 0.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134113 -198.1715 -198.1715 1.1039016e-05 -0.00017118411 -2.0338333e-05 0.00022463949 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134113 -198.1715 -198.1715 1.1039016e-05 -0.00017118411 -2.0338333e-05 0.00022463949 -198.1715 0 134200 -198.1715 -198.1715 -1.5281626e-09 -1.3269137e-08 1.375751e-08 -5.0728618e-09 -198.1715 0 134300 -198.1715 -198.1715 -1.5536453e-09 -1.2416914e-10 -3.861267e-09 -6.7549989e-10 -198.1715 0 134389 -198.1715 -198.1715 -1.1604997e-09 5.5311264e-10 -1.3074876e-09 -2.7271241e-09 -198.1715 0 Loop time of 4.49153 on 1 procs for 276 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504069 -198.171504069 -198.171504069 Force two-norm initial, final = 9.50957e-07 9.97666e-12 Force max component initial, final = 7.2087e-07 8.75136e-12 Final line search alpha, max atom move = 1 8.75136e-12 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1863 | 4.1863 | 4.1863 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091165 | 0.091165 | 0.091165 | 0.0 | 2.03 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.47 Other | | 0.193 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134389 -198.1715 -198.1715 9.8689571e-06 -0.00017115938 -2.213069e-05 0.00022289694 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134389 -198.1715 -198.1715 9.8689571e-06 -0.00017115938 -2.213069e-05 0.00022289694 -198.1715 0 134400 -198.1715 -198.1715 -9.5336264e-05 -9.3985142e-05 -9.638661e-05 -9.5637039e-05 -198.1715 0 134500 -198.1715 -198.1715 4.5724148e-08 -1.9578148e-08 -1.7621089e-08 1.7437168e-07 -198.1715 0 134600 -198.1715 -198.1715 -8.0531515e-11 1.9416458e-10 4.3319549e-10 -8.6895462e-10 -198.1715 0 134633 -198.1715 -198.1715 5.9596741e-10 7.5915746e-10 1.2663241e-09 -2.3757932e-10 -198.1715 0 Loop time of 4.01813 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504052 -198.171504052 -198.171504052 Force two-norm initial, final = 9.44326e-07 5.68258e-12 Force max component initial, final = 7.15278e-07 4.06364e-12 Final line search alpha, max atom move = 1 4.06364e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6702 | 3.6702 | 3.6702 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13431 | 0.13431 | 0.13431 | 0.0 | 3.34 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.01 Other | | 0.213 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134633 -198.1715 -198.1715 9.8544798e-06 -0.00017102387 -2.221178e-05 0.00022279909 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134633 -198.1715 -198.1715 9.8544798e-06 -0.00017102387 -2.221178e-05 0.00022279909 -198.1715 0 134700 -198.1715 -198.1715 1.0355361e-09 -4.4558676e-07 4.4773927e-07 9.540996e-10 -198.1715 0 134800 -198.1715 -198.1715 -1.2059656e-08 -6.2884922e-09 -1.8779311e-08 -1.1111164e-08 -198.1715 0 134897 -198.1715 -198.1715 1.0450607e-09 8.8089413e-10 1.1853383e-09 1.0689496e-09 -198.1715 0 Loop time of 4.32095 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504035 -198.171504035 -198.171504035 Force two-norm initial, final = 9.43852e-07 6.3123e-12 Force max component initial, final = 7.14964e-07 3.80376e-12 Final line search alpha, max atom move = 1 3.80376e-12 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.961 | 3.961 | 3.961 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070211 | 0.070211 | 0.070211 | 0.0 | 1.62 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.48 Other | | 0.2688 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 134897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134897 -198.1715 -198.1715 9.838752e-06 -0.00017088841 -2.229546e-05 0.00022270013 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134897 -198.1715 -198.1715 9.838752e-06 -0.00017088841 -2.229546e-05 0.00022270013 -198.1715 0 134900 -198.1715 -198.1715 -0.00018476314 2.3507368e-05 -0.00051963159 -5.816519e-05 -198.1715 0 135000 -198.1715 -198.1715 3.2192266e-07 2.2673582e-07 3.4922485e-07 3.8980731e-07 -198.1715 0 135100 -198.1715 -198.1715 -1.7941577e-08 -2.1971806e-07 -3.5656762e-08 2.0155009e-07 -198.1715 0 135200 -198.1715 -198.1715 -1.19251e-08 -4.6502351e-08 -4.142391e-09 1.4869441e-08 -198.1715 0 135288 -198.1715 -198.1715 3.8870068e-09 7.0635474e-10 4.1594793e-09 6.7951862e-09 -198.1715 0 Loop time of 6.39887 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504018 -198.171504018 -198.171504018 Force two-norm initial, final = 9.43377e-07 2.71578e-11 Force max component initial, final = 7.14646e-07 2.18058e-11 Final line search alpha, max atom move = 1 2.18058e-11 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9798 | 5.9798 | 5.9798 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056084 | 0.056084 | 0.056084 | 0.0 | 0.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.362 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135288 -198.1715 -198.1715 9.8253719e-06 -0.0001707533 -2.2376177e-05 0.00022260559 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135288 -198.1715 -198.1715 9.8253719e-06 -0.0001707533 -2.2376177e-05 0.00022260559 -198.1715 0 135300 -198.1715 -198.1715 -2.0338775e-06 6.5421962e-07 -6.2715322e-06 -4.8431983e-07 -198.1715 0 135400 -198.1715 -198.1715 -6.3200915e-07 -1.5944049e-06 -6.1616068e-07 3.1453811e-07 -198.1715 0 135500 -198.1715 -198.1715 -2.0826817e-08 8.2419657e-09 1.2087064e-08 -8.2809482e-08 -198.1715 0 135525 -198.1715 -198.1715 1.037727e-07 -1.9964975e-07 4.4087547e-07 7.0092369e-08 -198.1715 0 Loop time of 3.91321 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504001 -198.171504001 -198.171504001 Force two-norm initial, final = 9.42913e-07 1.57032e-09 Force max component initial, final = 7.14343e-07 1.41477e-09 Final line search alpha, max atom move = 1 1.41477e-09 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6849 | 3.6849 | 3.6849 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03215 | 0.03215 | 0.03215 | 0.0 | 0.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.01 Other | | 0.1956 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135525 -198.1715 -198.1715 9.909048e-06 -0.00017081831 -2.2023138e-05 0.0002225686 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135525 -198.1715 -198.1715 9.909048e-06 -0.00017081831 -2.2023138e-05 0.0002225686 -198.1715 0 135600 -198.1715 -198.1715 -3.727127e-08 1.0326501e-06 -5.5784983e-07 -5.8661406e-07 -198.1715 0 135601 -198.1715 -198.1715 2.3338229e-08 -1.7932161e-06 5.3070776e-07 1.332523e-06 -198.1715 0 Loop time of 1.25047 on 1 procs for 76 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503984 -198.171503984 -198.171503984 Force two-norm initial, final = 9.42858e-07 9.16714e-09 Force max component initial, final = 7.14224e-07 5.75444e-09 Final line search alpha, max atom move = 1 5.75444e-09 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024157 | 0.024157 | 0.024157 | 0.0 | 1.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Other | | 0.08925 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135601 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135601 -198.1715 -198.1715 9.812417e-06 -0.00017227651 -2.2016983e-05 0.00022373075 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135601 -198.1715 -198.1715 9.812417e-06 -0.00017227651 -2.2016983e-05 0.00022373075 -198.1715 0 135672 -198.1715 -198.1715 2.4943696e-06 -1.5702535e-06 5.5943505e-06 3.4590117e-06 -198.1715 0 Loop time of 1.17265 on 1 procs for 71 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 = -198.171503967 -198.171503967 -198.171503967 Force two-norm initial, final = 9.48597e-07 2.33953e-08 Force max component initial, final = 7.17954e-07 1.79523e-08 Final line search alpha, max atom move = 1 1.79523e-08 Iterations, force evaluations = 71 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016475 | 0.016475 | 0.016475 | 0.0 | 1.40 Other | | 0.04758 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135672 -198.1715 -198.1715 1.2267255e-05 -0.00017191826 -1.7036953e-05 0.00022575698 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135672 -198.1715 -198.1715 1.2267255e-05 -0.00017191826 -1.7036953e-05 0.00022575698 -198.1715 0 135700 -198.1715 -198.1715 9.9263394e-06 3.0470594e-05 2.6470466e-05 -2.7162042e-05 -198.1715 0 135707 -198.1715 -198.1715 -5.0928244e-08 4.9938157e-07 3.5284797e-07 -1.0050143e-06 -198.1715 0 Loop time of 0.588353 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150395 -198.17150395 -198.17150395 Force two-norm initial, final = 9.51525e-07 1.43507e-08 Force max component initial, final = 7.24456e-07 5.6227e-09 Final line search alpha, max atom move = 0.5 2.81135e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54042 | 0.54042 | 0.54042 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Other | | 0.04611 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 135707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135707 -198.1715 -198.1715 9.7057425e-06 -0.00016971335 -2.236212e-05 0.00022119269 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135707 -198.1715 -198.1715 9.7057425e-06 -0.00016971335 -2.236212e-05 0.00022119269 -198.1715 0 135800 -198.1715 -198.1715 6.4780754e-07 1.3355368e-06 1.5017376e-06 -8.9385175e-07 -198.1715 0 135900 -198.1715 -198.1715 -2.8106728e-09 -2.9964063e-08 -1.8225156e-08 3.97572e-08 -198.1715 0 136000 -198.1715 -198.1715 -1.785395e-08 7.2888877e-09 1.4301174e-08 -7.5151912e-08 -198.1715 0 136053 -198.1715 -198.1715 -4.5364799e-10 2.8291647e-10 9.8125979e-11 -1.7419864e-09 -198.1715 0 Loop time of 5.6712 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503933 -198.171503933 -198.171503933 Force two-norm initial, final = 9.37642e-07 8.44041e-12 Force max component initial, final = 7.09809e-07 5.59005e-12 Final line search alpha, max atom move = 1 5.59005e-12 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1675 | 5.1675 | 5.1675 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 2.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.01 Other | | 0.3511 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 136053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136053 -198.1715 -198.1715 9.739983e-06 -0.00017007712 -2.2798568e-05 0.00022209563 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136053 -198.1715 -198.1715 9.739983e-06 -0.00017007712 -2.2798568e-05 0.00022209563 -198.1715 0 136100 -198.1715 -198.1715 -1.3818101e-06 2.9983589e-06 -6.0146173e-06 -1.1291718e-06 -198.1715 0 136200 -198.1715 -198.1715 1.1844938e-07 5.8257641e-08 1.1300166e-07 1.8408882e-07 -198.1715 0 136300 -198.1715 -198.1715 4.2186844e-09 8.3726481e-09 3.6786533e-09 6.0475169e-10 -198.1715 0 136400 -198.1715 -198.1715 -5.6204939e-10 -7.2931542e-10 -2.8405903e-09 1.8837576e-09 -198.1715 0 136436 -198.1715 -198.1715 2.2074356e-10 8.0477784e-10 -5.2034987e-10 3.7780272e-10 -198.1715 0 Loop time of 6.25777 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503916 -198.171503916 -198.171503916 Force two-norm initial, final = 9.40506e-07 3.37621e-12 Force max component initial, final = 7.12707e-07 2.58254e-12 Final line search alpha, max atom move = 1 2.58254e-12 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8243 | 5.8243 | 5.8243 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07597 | 0.07597 | 0.07597 | 0.0 | 1.21 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.01 Other | | 0.3566 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 136436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136436 -198.1715 -198.1715 -12.074672 -19.097143 -4.6136902 -12.513183 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136436 -198.1715 -198.1715 -12.074672 -19.097143 -4.6136902 -12.513183 -198.1715 0 136500 -198.17152 -198.17152 0.54739888 0.65451358 -1.1084981 2.0961811 -198.17152 0 136600 -198.17152 -198.17152 -0.53547338 -0.65348799 0.038213105 -0.99114527 -198.17152 0 136700 -198.17152 -198.17152 0.24919509 0.17314048 0.33641451 0.23803029 -198.17152 0 136800 -198.17152 -198.17152 -0.022022309 -0.049687166 -0.046861193 0.030481431 -198.17152 0 136900 -198.17152 -198.17152 0.011804602 0.011982532 0.010180299 0.013250974 -198.17152 0 137000 -198.17152 -198.17152 0.0015465384 0.0018093691 0.0023189684 0.0005112777 -198.17152 0 137100 -198.17152 -198.17152 -1.2416889e-05 7.4459105e-06 3.8471455e-06 -4.8543724e-05 -198.17152 0 137151 -198.17152 -198.17152 1.5570882e-06 1.8888281e-05 2.2324134e-05 -3.6541151e-05 -198.17152 0 Loop time of 11.7822 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503907 -198.171518963 -198.171518963 Force two-norm initial, final = 0.0748732 1.50628e-07 Force max component initial, final = 0.0612829 1.17255e-07 Final line search alpha, max atom move = 1 1.17255e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 92.34 Neigh | 0.069742 | 0.069742 | 0.069742 | 0.0 | 0.59 Comm | 0.2037 | 0.2037 | 0.2037 | 0.0 | 1.73 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 0.6271 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 137151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137151 -198.17152 -198.17152 3.1537691e-05 0.00014745421 5.0066838e-05 -0.00010290797 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137151 -198.17152 -198.17152 3.1537691e-05 0.00014745421 5.0066838e-05 -0.00010290797 -198.17152 0 137187 -198.17152 -198.17152 6.7647998e-09 -9.2432953e-08 -8.4924192e-08 1.9765154e-07 -198.17152 0 Loop time of 0.587604 on 1 procs for 36 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 = -198.171518929 -198.171518929 -198.171518929 Force two-norm initial, final = 6.12654e-07 1.53961e-08 Force max component initial, final = 4.73147e-07 5.76851e-09 Final line search alpha, max atom move = 0.5 2.88425e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53941 | 0.53941 | 0.53941 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Other | | 0.04625 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 137187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137187 -198.17152 -198.17152 2.998322e-05 0.00012850735 2.7636794e-05 -6.6194481e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137187 -198.17152 -198.17152 2.998322e-05 0.00012850735 2.7636794e-05 -6.6194481e-05 -198.17152 0 137200 -198.17152 -198.17152 -1.8383042e-10 6.8089274e-07 5.404253e-07 -1.2218695e-06 -198.17152 0 137300 -198.17152 -198.17152 -6.7836695e-10 1.8322472e-09 -2.1278601e-09 -1.739488e-09 -198.17152 0 137400 -198.17152 -198.17152 -1.4195114e-09 9.349777e-10 -2.3691198e-09 -2.824392e-09 -198.17152 0 137495 -198.17152 -198.17152 -1.4024368e-10 -1.3848117e-12 -9.0060587e-11 -3.2928563e-10 -198.17152 0 Loop time of 5.07724 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518895 -198.171518895 -198.171518895 Force two-norm initial, final = 4.89318e-07 1.48222e-12 Force max component initial, final = 4.12351e-07 1.0566e-12 Final line search alpha, max atom move = 1 1.0566e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8096 | 4.8096 | 4.8096 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035721 | 0.035721 | 0.035721 | 0.0 | 0.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.01694 | 0.01694 | 0.01694 | 0.0 | 0.33 Other | | 0.2148 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 137495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137495 -198.17152 -198.17152 2.9972164e-05 0.00012863365 2.7700567e-05 -6.6417724e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137495 -198.17152 -198.17152 2.9972164e-05 0.00012863365 2.7700567e-05 -6.6417724e-05 -198.17152 0 137500 -198.17152 -198.17152 -1.4214747e-06 -6.927089e-07 -1.463359e-06 -2.1083563e-06 -198.17152 0 137600 -198.17152 -198.17152 -5.7160371e-09 -5.5315331e-09 -4.0853009e-09 -7.5312772e-09 -198.17152 0 137700 -198.17152 -198.17152 3.2608273e-09 2.8443805e-09 -1.6264622e-09 8.5645637e-09 -198.17152 0 137761 -198.17152 -198.17152 -1.3395781e-09 -2.4557573e-09 -1.272252e-09 -2.907249e-10 -198.17152 0 Loop time of 4.36066 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518862 -198.171518862 -198.171518862 Force two-norm initial, final = 4.89803e-07 1.16672e-11 Force max component initial, final = 4.12756e-07 7.87997e-12 Final line search alpha, max atom move = 1 7.87997e-12 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0408 | 4.0408 | 4.0408 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066195 | 0.066195 | 0.066195 | 0.0 | 1.52 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.01 Other | | 0.253 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 137761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137761 -198.17152 -198.17152 2.9966844e-05 0.0001286651 2.7678339e-05 -6.6442902e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137761 -198.17152 -198.17152 2.9966844e-05 0.0001286651 2.7678339e-05 -6.6442902e-05 -198.17152 0 137800 -198.17152 -198.17152 1.5574474e-07 3.2926927e-06 -7.7253719e-06 4.8999134e-06 -198.17152 0 137900 -198.17152 -198.17152 3.1077897e-09 3.2293073e-08 -2.2460598e-09 -2.0723644e-08 -198.17152 0 138000 -198.17152 -198.17152 2.306964e-09 1.2977126e-08 4.8528075e-09 -1.0909042e-08 -198.17152 0 138046 -198.17152 -198.17152 -3.4140343e-09 -1.0413159e-08 -1.9053457e-09 2.0764018e-09 -198.17152 0 Loop time of 4.68632 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518828 -198.171518828 -198.171518828 Force two-norm initial, final = 4.89911e-07 3.59539e-11 Force max component initial, final = 4.12857e-07 3.34135e-11 Final line search alpha, max atom move = 1 3.34135e-11 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3622 | 4.3622 | 4.3622 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 0.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.01 Other | | 0.2888 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138046 -198.17152 -198.17152 2.99606e-05 0.00012869097 2.7656661e-05 -6.6465832e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138046 -198.17152 -198.17152 2.99606e-05 0.00012869097 2.7656661e-05 -6.6465832e-05 -198.17152 0 138100 -198.17152 -198.17152 -1.003745e-05 -2.7955505e-06 -1.896448e-05 -8.3523202e-06 -198.17152 0 138200 -198.17152 -198.17152 -1.2575809e-10 1.6559219e-09 6.7811425e-10 -2.7113104e-09 -198.17152 0 138300 -198.17152 -198.17152 -3.0232212e-10 -1.8062201e-10 -2.9121075e-10 -4.3513361e-10 -198.17152 0 138302 -198.17152 -198.17152 1.2821598e-09 1.1078259e-09 -4.3662204e-10 3.1752755e-09 -198.17152 0 Loop time of 4.1603 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518794 -198.171518794 -198.171518794 Force two-norm initial, final = 4.90001e-07 1.09321e-11 Force max component initial, final = 4.1294e-07 1.01887e-11 Final line search alpha, max atom move = 1 1.01887e-11 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8188 | 3.8188 | 3.8188 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073717 | 0.073717 | 0.073717 | 0.0 | 1.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Other | | 0.2671 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138302 -198.17152 -198.17152 2.9961142e-05 0.00012873631 2.7637144e-05 -6.6490026e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138302 -198.17152 -198.17152 2.9961142e-05 0.00012873631 2.7637144e-05 -6.6490026e-05 -198.17152 0 138400 -198.17152 -198.17152 2.6123824e-09 3.7879985e-09 1.200326e-09 2.8488227e-09 -198.17152 0 138479 -198.17152 -198.17152 -1.8004471e-09 -2.5112675e-09 1.2115524e-09 -4.1016263e-09 -198.17152 0 Loop time of 2.91019 on 1 procs for 177 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151876 -198.17151876 -198.17151876 Force two-norm initial, final = 4.90146e-07 1.77835e-11 Force max component initial, final = 4.13086e-07 1.31612e-11 Final line search alpha, max atom move = 1 1.31612e-11 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7191 | 2.7191 | 2.7191 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065806 | 0.065806 | 0.065806 | 0.0 | 2.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Other | | 0.1249 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138479 -198.17152 -198.17152 2.9953922e-05 0.00012876656 2.7617744e-05 -6.6522538e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138479 -198.17152 -198.17152 2.9953922e-05 0.00012876656 2.7617744e-05 -6.6522538e-05 -198.17152 0 138500 -198.17152 -198.17152 -1.1923352e-07 -4.3247071e-08 2.7000084e-08 -3.4145356e-07 -198.17152 0 138600 -198.17152 -198.17152 -7.7954329e-09 8.223628e-11 -1.8094142e-08 -5.3743927e-09 -198.17152 0 138700 -198.17152 -198.17152 6.7912081e-10 2.391121e-10 -1.3898225e-10 1.9372326e-09 -198.17152 0 138794 -198.17152 -198.17152 -3.3069898e-10 -3.9406286e-10 -6.2861088e-10 3.0576789e-11 -198.17152 0 Loop time of 5.15484 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518727 -198.171518727 -198.171518727 Force two-norm initial, final = 4.90262e-07 2.53116e-12 Force max component initial, final = 4.13183e-07 2.01707e-12 Final line search alpha, max atom move = 1 2.01707e-12 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7557 | 4.7557 | 4.7557 | 0.0 | 92.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 2.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Other | | 0.2848 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138794 -198.17152 -198.17152 2.9951245e-05 0.00012880255 2.7594891e-05 -6.6543707e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138794 -198.17152 -198.17152 2.9951245e-05 0.00012880255 2.7594891e-05 -6.6543707e-05 -198.17152 0 138800 -198.17152 -198.17152 -3.3317278e-05 -6.3670885e-05 -2.5344095e-05 -1.0936855e-05 -198.17152 0 138900 -198.17152 -198.17152 -1.1700078e-09 -6.3637388e-09 5.9696846e-10 2.256747e-09 -198.17152 0 138982 -198.17152 -198.17152 -1.9826486e-09 -4.6399888e-09 -2.0633924e-09 7.5543538e-10 -198.17152 0 Loop time of 3.08252 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 = -198.171518693 -198.171518693 -198.171518693 Force two-norm initial, final = 4.90376e-07 1.72935e-11 Force max component initial, final = 4.13298e-07 1.48887e-11 Final line search alpha, max atom move = 1 1.48887e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8362 | 2.8362 | 2.8362 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066378 | 0.066378 | 0.066378 | 0.0 | 2.15 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Other | | 0.1796 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 138982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138982 -198.17152 -198.17152 2.9945444e-05 0.00012883215 2.7572421e-05 -6.6568239e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138982 -198.17152 -198.17152 2.9945444e-05 0.00012883215 2.7572421e-05 -6.6568239e-05 -198.17152 0 139000 -198.17152 -198.17152 -6.0153635e-09 9.218091e-07 2.4944459e-06 -3.4343011e-06 -198.17152 0 139100 -198.17152 -198.17152 -3.0992327e-07 -3.1583961e-07 3.2466388e-07 -9.385941e-07 -198.17152 0 139200 -198.17152 -198.17152 1.2842349e-07 9.9887293e-08 1.5596461e-07 1.2941859e-07 -198.17152 0 139300 -198.17152 -198.17152 -2.2426174e-08 -1.4848028e-08 -4.7861412e-08 -4.569082e-09 -198.17152 0 139400 -198.17152 -198.17152 4.7351797e-09 -1.6958451e-08 2.1385907e-08 9.7780832e-09 -198.17152 0 139428 -198.17152 -198.17152 1.1967376e-09 9.8452508e-10 1.9423846e-09 6.6330326e-10 -198.17152 0 Loop time of 7.28073 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518659 -198.171518659 -198.171518659 Force two-norm initial, final = 4.90478e-07 1.83497e-11 Force max component initial, final = 4.13393e-07 6.23267e-12 Final line search alpha, max atom move = 1 6.23267e-12 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6309 | 6.6309 | 6.6309 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19734 | 0.19734 | 0.19734 | 0.0 | 2.71 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.4514 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139428 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139428 -198.17152 -198.17152 2.9944469e-05 0.00012887165 2.7555368e-05 -6.6593611e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139428 -198.17152 -198.17152 2.9944469e-05 0.00012887165 2.7555368e-05 -6.6593611e-05 -198.17152 0 139431 -198.17152 -198.17152 -1.5577473e-05 -7.7659033e-05 0.00011348741 -8.2560791e-05 -198.17152 0 Loop time of 0.0464799 on 1 procs for 3 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 = -198.171518626 -198.171518626 -198.171518626 Force two-norm initial, final = 4.90611e-07 5.26715e-07 Force max component initial, final = 4.1352e-07 3.64155e-07 Final line search alpha, max atom move = 1 3.64155e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045827 | 0.045827 | 0.045827 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.01 Other | | 0.0004821 | | | 1.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139431 -198.17152 -198.17152 1.4361618e-05 5.124545e-05 0.00014101979 -0.00014918039 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139431 -198.17152 -198.17152 1.4361618e-05 5.124545e-05 0.00014101979 -0.00014918039 -198.17152 0 139500 -198.17152 -198.17152 -1.5475803e-08 -1.9174591e-06 2.206749e-06 -3.357173e-07 -198.17152 0 139517 -198.17152 -198.17152 3.2546897e-09 3.4236319e-09 3.3458632e-09 2.994574e-09 -198.17152 0 Loop time of 1.41522 on 1 procs for 86 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518592 -198.171518592 -198.171518592 Force two-norm initial, final = 7.1985e-07 3.75925e-11 Force max component initial, final = 4.78686e-07 1.09857e-11 Final line search alpha, max atom move = 1 1.09857e-11 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024563 | 0.024563 | 0.024563 | 0.0 | 1.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Other | | 0.09062 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139517 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139517 -198.17152 -198.17152 2.9938236e-05 0.00012894177 2.7514735e-05 -6.6641798e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139517 -198.17152 -198.17152 2.9938236e-05 0.00012894177 2.7514735e-05 -6.6641798e-05 -198.17152 0 139600 -198.17152 -198.17152 9.965297e-08 1.0734772e-07 8.1008042e-08 1.1060315e-07 -198.17152 0 139638 -198.17152 -198.17152 -1.1255361e-09 3.1425971e-09 -1.3960494e-09 -5.1231558e-09 -198.17152 0 Loop time of 2.00463 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518559 -198.171518559 -198.171518559 Force two-norm initial, final = 4.90844e-07 2.18373e-11 Force max component initial, final = 4.13745e-07 1.64391e-11 Final line search alpha, max atom move = 1 1.64391e-11 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8981 | 1.8981 | 1.8981 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060773 | 0.0060773 | 0.0060773 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.020651 | 0.020651 | 0.020651 | 0.0 | 1.03 Other | | 0.07974 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139638 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139638 -198.17152 -198.17152 2.9929703e-05 0.0001289754 2.7488924e-05 -6.6675217e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139638 -198.17152 -198.17152 2.9929703e-05 0.0001289754 2.7488924e-05 -6.6675217e-05 -198.17152 0 139700 -198.17152 -198.17152 -7.320579e-07 3.6204606e-06 -5.450245e-06 -3.6638923e-07 -198.17152 0 139800 -198.17152 -198.17152 8.5606077e-10 4.4057402e-09 7.2572654e-11 -1.9101306e-09 -198.17152 0 139900 -198.17152 -198.17152 -5.2384836e-10 1.6459515e-09 -2.8829173e-09 -3.3457931e-10 -198.17152 0 139946 -198.17152 -198.17152 -2.9308492e-10 -1.8634871e-10 -5.1972162e-10 -1.7318443e-10 -198.17152 0 Loop time of 5.01376 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518525 -198.171518525 -198.171518525 Force two-norm initial, final = 4.90968e-07 2.15118e-12 Force max component initial, final = 4.13853e-07 1.66767e-12 Final line search alpha, max atom move = 1 1.66767e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6289 | 4.6289 | 4.6289 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 2.74 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.01 Other | | 0.2466 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 139946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139946 -198.17152 -198.17152 2.9926386e-05 0.0001290059 2.7468803e-05 -6.6695547e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139946 -198.17152 -198.17152 2.9926386e-05 0.0001290059 2.7468803e-05 -6.6695547e-05 -198.17152 0 140000 -198.17152 -198.17152 5.0186017e-06 1.1820874e-05 -2.4007342e-06 5.6356657e-06 -198.17152 0 140015 -198.17152 -198.17152 3.5791744e-09 -8.3964486e-09 2.7589661e-08 -8.4556893e-09 -198.17152 0 Loop time of 1.13061 on 1 procs for 69 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518491 -198.171518491 -198.171518491 Force two-norm initial, final = 4.91067e-07 2.53033e-09 Force max component initial, final = 4.13951e-07 7.31749e-10 Final line search alpha, max atom move = 0.5 3.65875e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 3.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Other | | 0.03096 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140015 -198.17152 -198.17152 2.9926113e-05 0.00012903155 2.7475873e-05 -6.6729086e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140015 -198.17152 -198.17152 2.9926113e-05 0.00012903155 2.7475873e-05 -6.6729086e-05 -198.17152 0 140092 -198.17152 -198.17152 2.6758719e-09 -2.2408748e-07 -1.7024479e-07 4.0235989e-07 -198.17152 0 Loop time of 1.25097 on 1 procs for 77 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 = -198.171518458 -198.171518458 -198.171518458 Force two-norm initial, final = 4.91207e-07 1.84747e-09 Force max component initial, final = 4.14033e-07 1.29108e-09 Final line search alpha, max atom move = 0.5 6.45541e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Other | | 0.08928 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140092 -198.17152 -198.17152 2.9921088e-05 0.00012884976 2.7257001e-05 -6.6343501e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140092 -198.17152 -198.17152 2.9921088e-05 0.00012884976 2.7257001e-05 -6.6343501e-05 -198.17152 0 140100 -198.17152 -198.17152 -2.4984568e-08 -6.8261943e-06 9.0063065e-06 -2.2550659e-06 -198.17152 0 140163 -198.17152 -198.17152 -1.2715833e-09 -6.2682677e-11 -1.218771e-08 8.4356429e-09 -198.17152 0 Loop time of 1.20079 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518424 -198.171518424 -198.171518424 Force two-norm initial, final = 4.90015e-07 2.1044e-09 Force max component initial, final = 4.1345e-07 5.76047e-10 Final line search alpha, max atom move = 0.5 2.88024e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044336 | 0.044336 | 0.044336 | 0.0 | 3.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Other | | 0.08857 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140163 -198.17152 -198.17152 2.9912975e-05 0.00012910761 2.7394012e-05 -6.6762696e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140163 -198.17152 -198.17152 2.9912975e-05 0.00012910761 2.7394012e-05 -6.6762696e-05 -198.17152 0 140200 -198.17152 -198.17152 -8.2345324e-06 6.7800326e-06 -1.2918637e-05 -1.8564993e-05 -198.17152 0 140207 -198.17152 -198.17152 5.9613315e-08 6.5534515e-07 -6.1977112e-07 1.4326592e-07 -198.17152 0 Loop time of 0.728537 on 1 procs for 44 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518391 -198.171518391 -198.171518391 Force two-norm initial, final = 4.91438e-07 8.98164e-09 Force max component initial, final = 4.14277e-07 2.18088e-09 Final line search alpha, max atom move = 1 2.18088e-09 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65834 | 0.65834 | 0.65834 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Other | | 0.06789 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140207 -198.17152 -198.17152 2.9969697e-05 0.00012979687 2.6765401e-05 -6.665318e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140207 -198.17152 -198.17152 2.9969697e-05 0.00012979687 2.6765401e-05 -6.665318e-05 -198.17152 0 140300 -198.17152 -198.17152 8.7836108e-07 1.6648883e-06 1.2899532e-08 9.5729539e-07 -198.17152 0 140400 -198.17152 -198.17152 5.9546232e-07 6.7439323e-07 5.1425281e-07 5.9774092e-07 -198.17152 0 140489 -198.17152 -198.17152 -3.8171903e-07 -2.3103635e-07 -5.2792372e-07 -3.8619701e-07 -198.17152 0 Loop time of 4.61345 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518357 -198.171518357 -198.171518357 Force two-norm initial, final = 4.92816e-07 2.417e-09 Force max component initial, final = 4.16489e-07 1.69399e-09 Final line search alpha, max atom move = 1 1.69399e-09 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1807 | 4.1807 | 4.1807 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 2.51 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.3163 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140489 -198.17152 -198.17152 2.952423e-05 0.00012894437 2.6836224e-05 -6.7207901e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140489 -198.17152 -198.17152 2.952423e-05 0.00012894437 2.6836224e-05 -6.7207901e-05 -198.17152 0 140500 -198.17152 -198.17152 -4.1811169e-05 -4.2267691e-05 -4.0910255e-05 -4.2255561e-05 -198.17152 0 140600 -198.17152 -198.17152 -1.1621084e-08 -2.732424e-08 1.2901574e-08 -2.0440587e-08 -198.17152 0 140676 -198.17152 -198.17152 5.7918599e-10 6.523824e-10 1.0018443e-09 8.3331278e-11 -198.17152 0 Loop time of 3.08288 on 1 procs for 187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518323 -198.171518323 -198.171518323 Force two-norm initial, final = 4.91254e-07 6.36472e-12 Force max component initial, final = 4.13753e-07 3.21469e-12 Final line search alpha, max atom move = 1 3.21469e-12 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7995 | 2.7995 | 2.7995 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090941 | 0.090941 | 0.090941 | 0.0 | 2.95 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Other | | 0.192 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140676 -198.17152 -198.17152 2.9902379e-05 0.00012920993 2.7344122e-05 -6.6846917e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140676 -198.17152 -198.17152 2.9902379e-05 0.00012920993 2.7344122e-05 -6.6846917e-05 -198.17152 0 140700 -198.17152 -198.17152 -4.38922e-06 -3.6273359e-06 -3.5242273e-06 -6.0160969e-06 -198.17152 0 140718 -198.17152 -198.17152 -3.1808817e-08 2.1990934e-07 -3.2322578e-07 7.8899876e-09 -198.17152 0 Loop time of 0.702835 on 1 procs for 42 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151829 -198.17151829 -198.17151829 Force two-norm initial, final = 4.91761e-07 5.27196e-09 Force max component initial, final = 4.14606e-07 1.64652e-09 Final line search alpha, max atom move = 0.5 8.23258e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66157 | 0.66157 | 0.66157 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03466 | 0.03466 | 0.03466 | 0.0 | 4.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Other | | 0.006483 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140718 -198.17152 -198.17152 2.9865848e-05 0.00012946305 2.6998842e-05 -6.686435e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140718 -198.17152 -198.17152 2.9865848e-05 0.00012946305 2.6998842e-05 -6.686435e-05 -198.17152 0 140760 -198.17152 -198.17152 -3.0949905e-07 -3.9670516e-07 -2.1523111e-07 -3.1656087e-07 -198.17152 0 Loop time of 0.702662 on 1 procs for 42 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518256 -198.171518256 -198.171518256 Force two-norm initial, final = 4.92306e-07 9.29749e-09 Force max component initial, final = 4.15418e-07 2.67699e-09 Final line search alpha, max atom move = 0.5 1.3385e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65733 | 0.65733 | 0.65733 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Other | | 0.04313 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 140760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140760 -198.17152 -198.17152 2.9584004e-05 0.00012888032 2.7085784e-05 -6.7214089e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140760 -198.17152 -198.17152 2.9584004e-05 0.00012888032 2.7085784e-05 -6.7214089e-05 -198.17152 0 140800 -198.17152 -198.17152 1.2539764e-07 -2.0324186e-07 5.1128005e-07 6.8154738e-08 -198.17152 0 140900 -198.17152 -198.17152 7.3269971e-08 -8.3416117e-08 2.2929461e-07 7.3931423e-08 -198.17152 0 141000 -198.17152 -198.17152 4.9080064e-09 1.09468e-08 -6.8636841e-10 4.4635873e-09 -198.17152 0 141100 -198.17152 -198.17152 -1.8434152e-10 1.0561551e-09 -5.3736752e-09 3.7644955e-09 -198.17152 0 141102 -198.17152 -198.17152 -1.4698553e-10 -6.1238819e-11 -3.8343922e-10 3.7214375e-12 -198.17152 0 Loop time of 5.60733 on 1 procs for 342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518223 -198.171518223 -198.171518223 Force two-norm initial, final = 4.91227e-07 2.30602e-12 Force max component initial, final = 4.13548e-07 1.23037e-12 Final line search alpha, max atom move = 1 1.23037e-12 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2601 | 5.2601 | 5.2601 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078043 | 0.078043 | 0.078043 | 0.0 | 1.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.2684 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141102 -198.17152 -198.17152 2.9889209e-05 0.0001293108 2.7279592e-05 -6.692277e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141102 -198.17152 -198.17152 2.9889209e-05 0.0001293108 2.7279592e-05 -6.692277e-05 -198.17152 0 141171 -198.17152 -198.17152 -5.7255394e-08 -8.0265149e-08 -3.376101e-08 -5.7740022e-08 -198.17152 0 Loop time of 1.10553 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518189 -198.171518189 -198.171518189 Force two-norm initial, final = 4.92104e-07 2.54527e-09 Force max component initial, final = 4.14929e-07 6.78444e-10 Final line search alpha, max atom move = 0.5 3.39222e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034578 | 0.0034578 | 0.0034578 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Other | | 0.08385 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141171 -198.17152 -198.17152 2.9827942e-05 0.00012926443 2.7225216e-05 -6.7005822e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141171 -198.17152 -198.17152 2.9827942e-05 0.00012926443 2.7225216e-05 -6.7005822e-05 -198.17152 0 141200 -198.17152 -198.17152 3.5044065e-08 1.4525452e-06 -2.3349243e-06 9.8751129e-07 -198.17152 0 141288 -198.17152 -198.17152 3.98483e-08 -5.3712428e-08 -5.8996388e-09 1.7915697e-07 -198.17152 0 Loop time of 1.88557 on 1 procs for 117 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518156 -198.171518156 -198.171518156 Force two-norm initial, final = 4.92092e-07 6.0675e-10 Force max component initial, final = 4.1478e-07 5.74874e-10 Final line search alpha, max atom move = 1 5.74874e-10 Iterations, force evaluations = 117 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055654 | 0.0055654 | 0.0055654 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Other | | 0.09109 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141288 -198.17152 -198.17152 2.992091e-05 0.00012932489 2.7231999e-05 -6.679416e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141288 -198.17152 -198.17152 2.992091e-05 0.00012932489 2.7231999e-05 -6.679416e-05 -198.17152 0 141300 -198.17152 -198.17152 6.9028289e-07 -1.9052657e-06 5.1014501e-07 3.4659694e-06 -198.17152 0 141324 -198.17152 -198.17152 -7.3332638e-09 -1.464968e-07 4.2824534e-07 -3.0374834e-07 -198.17152 0 Loop time of 0.586311 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171518122 -198.171518122 -198.171518122 Force two-norm initial, final = 4.91931e-07 5.08679e-09 Force max component initial, final = 4.14974e-07 1.97821e-09 Final line search alpha, max atom move = 0.5 9.89107e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50156 | 0.50156 | 0.50156 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 3.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Other | | 0.06246 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141324 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141324 -198.17152 -198.17152 2.9869578e-05 0.00012926593 2.7645161e-05 -6.7302358e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141324 -198.17152 -198.17152 2.9869578e-05 0.00012926593 2.7645161e-05 -6.7302358e-05 -198.17152 0 141400 -198.17152 -198.17152 -1.5484358e-07 1.3379219e-06 -1.8622477e-06 5.9795009e-08 -198.17152 0 141500 -198.17152 -198.17152 -4.2337775e-10 -1.8982581e-09 5.0473999e-10 1.2338486e-10 -198.17152 0 141600 -198.17152 -198.17152 3.099886e-10 1.8086396e-09 -1.2354327e-10 -7.5513048e-10 -198.17152 0 141601 -198.17152 -198.17152 -8.7323385e-11 2.915797e-10 -2.3899769e-09 1.836427e-09 -198.17152 0 Loop time of 4.55717 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518089 -198.171518089 -198.171518089 Force two-norm initial, final = 4.9276e-07 1.00895e-11 Force max component initial, final = 4.14785e-07 7.6689e-12 Final line search alpha, max atom move = 1 7.6689e-12 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2111 | 4.2111 | 4.2111 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 2.45 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.234 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141601 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141601 -198.17152 -198.17152 2.9872681e-05 0.00012944658 2.7193473e-05 -6.7022013e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141601 -198.17152 -198.17152 2.9872681e-05 0.00012944658 2.7193473e-05 -6.7022013e-05 -198.17152 0 141663 -198.17152 -198.17152 -5.0972446e-09 1.109592e-08 2.8163244e-08 -5.4550898e-08 -198.17152 0 Loop time of 1.03214 on 1 procs for 62 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518055 -198.171518055 -198.171518055 Force two-norm initial, final = 4.92563e-07 3.24944e-09 Force max component initial, final = 4.15365e-07 6.87181e-10 Final line search alpha, max atom move = 1 6.87181e-10 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92137 | 0.92137 | 0.92137 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Other | | 0.09114 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 141663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141663 -198.17152 -198.17152 2.9863531e-05 0.00012949125 2.7203009e-05 -6.7103666e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141663 -198.17152 -198.17152 2.9863531e-05 0.00012949125 2.7203009e-05 -6.7103666e-05 -198.17152 0 141700 -198.17152 -198.17152 -2.7785509e-09 -1.154242e-07 1.6251915e-07 -5.5430605e-08 -198.17152 0 141800 -198.17152 -198.17152 6.6180471e-09 1.5970446e-07 1.3405264e-07 -2.7390296e-07 -198.17152 0 141900 -198.17152 -198.17152 -2.3061735e-08 -5.2463606e-08 -4.6047739e-08 2.9326141e-08 -198.17152 0 142000 -198.17152 -198.17152 1.0178263e-08 8.3573471e-09 8.7215203e-09 1.3455922e-08 -198.17152 0 142100 -198.17152 -198.17152 -2.4262911e-09 -1.4604181e-09 -2.5985021e-09 -3.219953e-09 -198.17152 0 142200 -198.17152 -198.17152 1.4683209e-09 -2.1772957e-10 2.4656786e-09 2.1570137e-09 -198.17152 0 142300 -198.17152 -198.17152 -7.4246659e-10 -8.9527292e-10 -8.9605927e-10 -4.3606759e-10 -198.17152 0 142334 -198.17152 -198.17152 -3.6470066e-10 -1.5589343e-10 -6.7107431e-10 -2.6713424e-10 -198.17152 0 Loop time of 11.0275 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171518022 -198.171518022 -198.171518022 Force two-norm initial, final = 4.92799e-07 2.53254e-12 Force max component initial, final = 4.15508e-07 2.15333e-12 Final line search alpha, max atom move = 1 2.15333e-12 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26573 | 0.26573 | 0.26573 | 0.0 | 2.41 Output | 0.020558 | 0.020558 | 0.020558 | 0.0 | 0.19 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.01 Other | | 0.4452 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142334 -198.17152 -198.17152 2.9864106e-05 0.00012951385 2.7153178e-05 -6.7074708e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142334 -198.17152 -198.17152 2.9864106e-05 0.00012951385 2.7153178e-05 -6.7074708e-05 -198.17152 0 142400 -198.17152 -198.17152 4.4138283e-07 3.998999e-07 4.7904151e-07 4.4520707e-07 -198.17152 0 142467 -198.17152 -198.17152 1.2034089e-09 1.3643137e-09 6.1289941e-10 1.6330137e-09 -198.17152 0 Loop time of 2.16551 on 1 procs for 133 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517989 -198.171517989 -198.171517989 Force two-norm initial, final = 4.92796e-07 1.02988e-11 Force max component initial, final = 4.15581e-07 5.23997e-12 Final line search alpha, max atom move = 1 5.23997e-12 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0408 | 2.0408 | 2.0408 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 1.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Other | | 0.0975 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142467 -198.17152 -198.17152 2.9861518e-05 0.00012954924 2.7133352e-05 -6.7098039e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142467 -198.17152 -198.17152 2.9861518e-05 0.00012954924 2.7133352e-05 -6.7098039e-05 -198.17152 0 142500 -198.17152 -198.17152 6.7120602e-07 2.0383762e-06 6.6711488e-06 -6.6959069e-06 -198.17152 0 142579 -198.17152 -198.17152 2.6406992e-09 2.9674717e-09 2.8432002e-10 4.6703058e-09 -198.17152 0 Loop time of 1.80756 on 1 procs for 112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517955 -198.171517955 -198.171517955 Force two-norm initial, final = 4.92914e-07 3.1385e-11 Force max component initial, final = 4.15694e-07 1.4986e-11 Final line search alpha, max atom move = 1 1.4986e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046148 | 0.046148 | 0.046148 | 0.0 | 2.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Other | | 0.1187 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142579 -198.17152 -198.17152 2.9858802e-05 0.00012958473 2.7112001e-05 -6.7120323e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142579 -198.17152 -198.17152 2.9858802e-05 0.00012958473 2.7112001e-05 -6.7120323e-05 -198.17152 0 142600 -198.17152 -198.17152 -2.5721427e-06 8.6754458e-06 -1.4887024e-05 -1.5048497e-06 -198.17152 0 142689 -198.17152 -198.17152 9.3913655e-09 -8.7033004e-11 8.4814477e-09 1.9779682e-08 -198.17152 0 Loop time of 1.79102 on 1 procs for 110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517922 -198.171517922 -198.171517922 Force two-norm initial, final = 4.93028e-07 6.9665e-11 Force max component initial, final = 4.15808e-07 6.34685e-11 Final line search alpha, max atom move = 1 6.34685e-11 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6914 | 1.6914 | 1.6914 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005317 | 0.005317 | 0.005317 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Other | | 0.09403 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142689 -198.17152 -198.17152 2.9861414e-05 0.00012961555 2.709917e-05 -6.7130479e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142689 -198.17152 -198.17152 2.9861414e-05 0.00012961555 2.709917e-05 -6.7130479e-05 -198.17152 0 142700 -198.17152 -198.17152 -7.1225567e-06 -7.3712673e-06 -7.2722059e-06 -6.724197e-06 -198.17152 0 142764 -198.17152 -198.17152 -1.9763952e-08 -2.2804838e-08 -1.3201114e-08 -2.3285904e-08 -198.17152 0 Loop time of 1.24793 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517888 -198.171517888 -198.171517888 Force two-norm initial, final = 4.9312e-07 1.74475e-09 Force max component initial, final = 4.15907e-07 5.34485e-10 Final line search alpha, max atom move = 0.5 2.67242e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044457 | 0.044457 | 0.044457 | 0.0 | 3.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Other | | 0.0522 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142764 -198.17152 -198.17152 2.9828123e-05 0.00012962669 2.7056449e-05 -6.7198775e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142764 -198.17152 -198.17152 2.9828123e-05 0.00012962669 2.7056449e-05 -6.7198775e-05 -198.17152 0 142800 -198.17152 -198.17152 5.5659999e-08 1.0103017e-05 -7.8929555e-06 -2.0430815e-06 -198.17152 0 142900 -198.17152 -198.17152 1.3608935e-08 1.7270394e-08 2.0162088e-08 3.3943243e-09 -198.17152 0 142952 -198.17152 -198.17152 1.0037232e-09 6.2257172e-09 6.8609162e-10 -3.9006394e-09 -198.17152 0 Loop time of 3.10882 on 1 procs for 188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517855 -198.171517855 -198.171517855 Force two-norm initial, final = 4.9336e-07 2.43062e-11 Force max component initial, final = 4.15943e-07 1.99769e-11 Final line search alpha, max atom move = 1 1.99769e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8537 | 2.8537 | 2.8537 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 3.58 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Other | | 0.1433 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 142952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142952 -198.17152 -198.17152 2.9844737e-05 0.00012968955 2.7049331e-05 -6.7204665e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142952 -198.17152 -198.17152 2.9844737e-05 0.00012968955 2.7049331e-05 -6.7204665e-05 -198.17152 0 143000 -198.17152 -198.17152 1.1940545e-06 1.3077157e-06 1.1159851e-06 1.1584629e-06 -198.17152 0 143100 -198.17152 -198.17152 -1.1509672e-06 -1.9121441e-06 -4.9307497e-07 -1.0476825e-06 -198.17152 0 143200 -198.17152 -198.17152 -2.6920322e-09 -3.8435305e-09 -2.1172607e-09 -2.1153053e-09 -198.17152 0 143300 -198.17152 -198.17152 2.284821e-11 7.3312252e-10 -1.1092825e-09 4.4470463e-10 -198.17152 0 143400 -198.17152 -198.17152 -3.7707558e-10 -7.2157053e-11 -1.0407159e-09 -1.8353831e-11 -198.17152 0 143406 -198.17152 -198.17152 2.1543018e-10 -5.5373324e-10 -4.3230574e-10 1.6323295e-09 -198.17152 0 Loop time of 7.39457 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517821 -198.171517821 -198.171517821 Force two-norm initial, final = 4.93397e-07 5.90769e-12 Force max component initial, final = 4.16145e-07 5.23778e-12 Final line search alpha, max atom move = 1 5.23778e-12 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.882 | 6.882 | 6.882 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079283 | 0.079283 | 0.079283 | 0.0 | 1.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.01 Other | | 0.4322 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143406 -198.17152 -198.17152 2.9839784e-05 0.00012971661 2.7027158e-05 -6.722442e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143406 -198.17152 -198.17152 2.9839784e-05 0.00012971661 2.7027158e-05 -6.722442e-05 -198.17152 0 143442 -198.17152 -198.17152 -1.4822148e-08 -2.8899049e-08 -2.3122379e-08 7.5549855e-09 -198.17152 0 Loop time of 0.589473 on 1 procs for 36 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517788 -198.171517788 -198.171517788 Force two-norm initial, final = 4.93486e-07 4.76823e-09 Force max component initial, final = 4.16231e-07 1.97195e-09 Final line search alpha, max atom move = 0.5 9.85973e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5413 | 0.5413 | 0.5413 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Other | | 0.0259 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143442 -198.17152 -198.17152 2.9820609e-05 0.0001297221 2.6983494e-05 -6.7243764e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143442 -198.17152 -198.17152 2.9820609e-05 0.0001297221 2.6983494e-05 -6.7243764e-05 -198.17152 0 143455 -198.17152 -198.17152 -9.8170493e-09 -1.2831747e-06 4.6329004e-07 7.9043348e-07 -198.17152 0 Loop time of 0.212816 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517755 -198.171517755 -198.171517755 Force two-norm initial, final = 4.93527e-07 1.52118e-08 Force max component initial, final = 4.16249e-07 5.00668e-09 Final line search alpha, max atom move = 1 5.00668e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17345 | 0.17345 | 0.17345 | 0.0 | 81.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.01 Other | | 0.03871 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143455 -198.17152 -198.17152 2.982148e-05 0.00012850171 2.744885e-05 -6.6486124e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143455 -198.17152 -198.17152 2.982148e-05 0.00012850171 2.744885e-05 -6.6486124e-05 -198.17152 0 143500 -198.17152 -198.17152 -2.0015427e-06 2.1916732e-06 1.9381115e-07 -8.3901125e-06 -198.17152 0 143600 -198.17152 -198.17152 -1.8986777e-10 -1.0941203e-09 2.6834258e-10 2.5617444e-10 -198.17152 0 143700 -198.17152 -198.17152 -3.5270542e-09 2.5129866e-11 -8.0752268e-09 -2.5310658e-09 -198.17152 0 143721 -198.17152 -198.17152 6.9421975e-10 2.8758723e-10 1.2724964e-09 5.2257565e-10 -198.17152 0 Loop time of 4.39632 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517721 -198.171517721 -198.171517721 Force two-norm initial, final = 4.89602e-07 6.90641e-12 Force max component initial, final = 4.12333e-07 4.08315e-12 Final line search alpha, max atom move = 1 4.08315e-12 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1048 | 4.1048 | 4.1048 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074317 | 0.074317 | 0.074317 | 0.0 | 1.69 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Other | | 0.2165 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143721 -198.17152 -198.17152 2.9827825e-05 0.00012981901 2.6965764e-05 -6.7301297e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143721 -198.17152 -198.17152 2.9827825e-05 0.00012981901 2.6965764e-05 -6.7301297e-05 -198.17152 0 143797 -198.17152 -198.17152 1.8161692e-07 -1.0080419e-07 1.059171e-07 5.3973786e-07 -198.17152 0 Loop time of 1.2714 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517688 -198.171517688 -198.171517688 Force two-norm initial, final = 4.93837e-07 3.24754e-09 Force max component initial, final = 4.1656e-07 1.7319e-09 Final line search alpha, max atom move = 0.5 8.65949e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020546 | 0.020546 | 0.020546 | 0.0 | 1.62 Other | | 0.0525 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143797 -198.17152 -198.17152 3.0004608e-05 0.00012975181 2.7049432e-05 -6.6787423e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143797 -198.17152 -198.17152 3.0004608e-05 0.00012975181 2.7049432e-05 -6.6787423e-05 -198.17152 0 143800 -198.17152 -198.17152 -1.563551e-05 -7.677131e-05 0.0001125882 -8.2723417e-05 -198.17152 0 143838 -198.17152 -198.17152 3.9902995e-08 4.5220584e-07 5.3981718e-08 -3.8647857e-07 -198.17152 0 Loop time of 0.680185 on 1 procs for 41 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517655 -198.171517655 -198.171517655 Force two-norm initial, final = 4.93036e-07 5.86903e-09 Force max component initial, final = 4.16344e-07 1.75199e-09 Final line search alpha, max atom move = 0.5 8.75996e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65138 | 0.65138 | 0.65138 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Other | | 0.02665 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143838 -198.17152 -198.17152 2.9858728e-05 0.00013033865 2.6976396e-05 -6.7738865e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143838 -198.17152 -198.17152 2.9858728e-05 0.00013033865 2.6976396e-05 -6.7738865e-05 -198.17152 0 143876 -198.17152 -198.17152 -3.9215095e-07 -7.4482247e-07 2.6698335e-07 -6.9861372e-07 -198.17152 0 Loop time of 0.635043 on 1 procs for 38 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517621 -198.171517621 -198.171517621 Force two-norm initial, final = 4.95892e-07 9.86654e-09 Force max component initial, final = 4.18227e-07 3.78829e-09 Final line search alpha, max atom move = 0.5 1.89415e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Other | | 0.02625 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143876 -198.17152 -198.17152 2.9422534e-05 0.00012917548 2.7168431e-05 -6.8076313e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143876 -198.17152 -198.17152 2.9422534e-05 0.00012917548 2.7168431e-05 -6.8076313e-05 -198.17152 0 143900 -198.17152 -198.17152 -1.6327554e-08 1.4640965e-06 1.0559167e-06 -2.5689959e-06 -198.17152 0 143908 -198.17152 -198.17152 -6.1928202e-08 -7.3878065e-08 -6.9200774e-08 -4.2705766e-08 -198.17152 0 Loop time of 0.544757 on 1 procs for 32 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517588 -198.171517588 -198.171517588 Force two-norm initial, final = 4.93397e-07 1.42723e-08 Force max component initial, final = 4.14495e-07 4.48257e-09 Final line search alpha, max atom move = 1 4.48257e-09 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038307 | 0.038307 | 0.038307 | 0.0 | 7.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Other | | 0.02546 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 143908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143908 -198.17152 -198.17152 2.9748621e-05 0.00012988031 2.6811165e-05 -6.7445614e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143908 -198.17152 -198.17152 2.9748621e-05 0.00012988031 2.6811165e-05 -6.7445614e-05 -198.17152 0 144000 -198.17152 -198.17152 -1.7164197e-10 -4.4636541e-09 -2.7708438e-10 4.2258125e-09 -198.17152 0 144100 -198.17152 -198.17152 -2.4082042e-08 -2.9903517e-08 -1.6901643e-08 -2.5440965e-08 -198.17152 0 144112 -198.17152 -198.17152 7.9912657e-09 8.2830516e-09 3.2660073e-09 1.2424738e-08 -198.17152 0 Loop time of 3.3461 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517555 -198.171517555 -198.171517555 Force two-norm initial, final = 4.94316e-07 4.91867e-11 Force max component initial, final = 4.16757e-07 3.98682e-11 Final line search alpha, max atom move = 1 3.98682e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1325 | 3.1325 | 3.1325 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087781 | 0.087781 | 0.087781 | 0.0 | 2.62 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.1253 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 144112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144112 -198.17152 -198.17152 2.981439e-05 0.00012999635 2.6862625e-05 -6.7415802e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144112 -198.17152 -198.17152 2.981439e-05 0.00012999635 2.6862625e-05 -6.7415802e-05 -198.17152 0 144200 -198.17152 -198.17152 9.938796e-11 7.5603148e-09 -1.3494156e-08 6.2320052e-09 -198.17152 0 144300 -198.17152 -198.17152 3.3433349e-08 2.4579685e-08 3.244262e-08 4.3277743e-08 -198.17152 0 144400 -198.17152 -198.17152 -4.6063622e-10 -3.3715847e-10 -1.0046858e-10 -9.4428161e-10 -198.17152 0 144500 -198.17152 -198.17152 5.5858615e-10 4.0401574e-10 2.2772049e-10 1.0440222e-09 -198.17152 0 144501 -198.17152 -198.17152 -3.5785919e-10 -3.9052987e-10 -7.0696058e-10 2.3912874e-11 -198.17152 0 Loop time of 6.38762 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517521 -198.171517521 -198.171517521 Force two-norm initial, final = 4.94422e-07 2.75475e-12 Force max component initial, final = 4.17129e-07 2.26848e-12 Final line search alpha, max atom move = 1 2.26848e-12 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.941 | 5.941 | 5.941 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 2.41 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.292 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 144501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144501 -198.17152 -198.17152 2.9801905e-05 0.00013002156 2.6837613e-05 -6.7453462e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144501 -198.17152 -198.17152 2.9801905e-05 0.00013002156 2.6837613e-05 -6.7453462e-05 -198.17152 0 144600 -198.17152 -198.17152 4.5453954e-08 1.3517291e-07 1.0218393e-07 -1.0099497e-07 -198.17152 0 144700 -198.17152 -198.17152 3.0207918e-10 7.1852135e-10 1.4843854e-09 -1.2966692e-09 -198.17152 0 144800 -198.17152 -198.17152 4.1957616e-10 5.4884167e-10 9.2716971e-10 -2.172829e-10 -198.17152 0 144857 -198.17152 -198.17152 -6.3316468e-10 -1.6874372e-10 -1.7813224e-09 5.0572062e-11 -198.17152 0 Loop time of 5.8466 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517488 -198.171517488 -198.171517488 Force two-norm initial, final = 4.94529e-07 6.0857e-12 Force max component initial, final = 4.1721e-07 5.71586e-12 Final line search alpha, max atom move = 1 5.71586e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4382 | 5.4382 | 5.4382 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 2.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.251 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 144857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144857 -198.17152 -198.17152 2.9797466e-05 0.00013005561 2.6815487e-05 -6.7478697e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144857 -198.17152 -198.17152 2.9797466e-05 0.00013005561 2.6815487e-05 -6.7478697e-05 -198.17152 0 144900 -198.17152 -198.17152 -8.7365596e-08 -7.0191028e-08 4.2304852e-07 -6.1495428e-07 -198.17152 0 144977 -198.17152 -198.17152 1.0765067e-09 1.7084791e-10 -8.051445e-10 3.8638168e-09 -198.17152 0 Loop time of 1.97979 on 1 procs for 120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517455 -198.171517455 -198.171517455 Force two-norm initial, final = 4.94645e-07 3.48582e-11 Force max component initial, final = 4.17319e-07 1.23981e-11 Final line search alpha, max atom move = 1 1.23981e-11 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8573 | 1.8573 | 1.8573 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059321 | 0.0059321 | 0.0059321 | 0.0 | 0.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Other | | 0.1162 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 144977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144977 -198.17152 -198.17152 2.9795047e-05 0.00013008977 2.6795455e-05 -6.7500084e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144977 -198.17152 -198.17152 2.9795047e-05 0.00013008977 2.6795455e-05 -6.7500084e-05 -198.17152 0 145000 -198.17152 -198.17152 1.7319181e-06 7.9989425e-06 -6.6677724e-06 3.8645843e-06 -198.17152 0 145072 -198.17152 -198.17152 5.3802098e-09 2.2973867e-09 7.5838736e-09 6.2593691e-09 -198.17152 0 Loop time of 1.5549 on 1 procs for 95 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517422 -198.171517422 -198.171517422 Force two-norm initial, final = 4.94755e-07 4.05774e-11 Force max component initial, final = 4.17429e-07 2.43349e-11 Final line search alpha, max atom move = 1 2.43349e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065838 | 0.065838 | 0.065838 | 0.0 | 4.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Other | | 0.1285 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145072 -198.17152 -198.17152 2.979516e-05 0.00013012577 2.6782756e-05 -6.7523052e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145072 -198.17152 -198.17152 2.979516e-05 0.00013012577 2.6782756e-05 -6.7523052e-05 -198.17152 0 145100 -198.17152 -198.17152 5.1883003e-07 5.2588452e-07 4.9813063e-07 5.3247493e-07 -198.17152 0 145141 -198.17152 -198.17152 2.107939e-08 7.3830233e-07 -8.807444e-07 2.0568024e-07 -198.17152 0 Loop time of 1.15212 on 1 procs for 69 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 = -198.171517388 -198.171517388 -198.171517388 Force two-norm initial, final = 4.9488e-07 4.45197e-09 Force max component initial, final = 4.17544e-07 2.82611e-09 Final line search alpha, max atom move = 1 2.82611e-09 Iterations, force evaluations = 69 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1379 | 1.1379 | 1.1379 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033805 | 0.0033805 | 0.0033805 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Other | | 0.01061 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145141 -198.17152 -198.17152 2.9806751e-05 0.0001308957 2.5873397e-05 -6.7348848e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145141 -198.17152 -198.17152 2.9806751e-05 0.0001308957 2.5873397e-05 -6.7348848e-05 -198.17152 0 145200 -198.17152 -198.17152 3.65021e-06 4.4694902e-06 4.4832542e-06 1.9978857e-06 -198.17152 0 145275 -198.17152 -198.17152 7.3002604e-10 2.9937906e-10 1.0573972e-09 8.3330188e-10 -198.17152 0 Loop time of 2.21203 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517355 -198.171517355 -198.171517355 Force two-norm initial, final = 4.9621e-07 9.58027e-12 Force max component initial, final = 4.20015e-07 3.39295e-12 Final line search alpha, max atom move = 1 3.39295e-12 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0867 | 2.0867 | 2.0867 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 1.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Other | | 0.09801 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145275 -198.17152 -198.17152 2.9782258e-05 0.00013019152 2.6734225e-05 -6.7578974e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145275 -198.17152 -198.17152 2.9782258e-05 0.00013019152 2.6734225e-05 -6.7578974e-05 -198.17152 0 145300 -198.17152 -198.17152 1.7114571e-06 6.6285043e-06 -3.4621124e-06 1.9679795e-06 -198.17152 0 145400 -198.17152 -198.17152 1.563182e-07 -2.3156673e-07 9.2311186e-07 -2.2259053e-07 -198.17152 0 145500 -198.17152 -198.17152 -9.6871321e-10 4.0418045e-08 -6.8897452e-09 -3.643444e-08 -198.17152 0 145600 -198.17152 -198.17152 -3.6036798e-09 -2.7613649e-10 9.3852627e-09 -1.9920165e-08 -198.17152 0 145675 -198.17152 -198.17152 -6.0214384e-10 -4.3386704e-10 -6.052183e-10 -7.6734617e-10 -198.17152 0 Loop time of 6.5365 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517322 -198.171517322 -198.171517322 Force two-norm initial, final = 4.9511e-07 6.31337e-12 Force max component initial, final = 4.17755e-07 2.46224e-12 Final line search alpha, max atom move = 1 2.46224e-12 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9532 | 5.9532 | 5.9532 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 2.67 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.408 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145675 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145675 -198.17152 -198.17152 2.977676e-05 0.0001302246 2.6711552e-05 -6.7605876e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145675 -198.17152 -198.17152 2.977676e-05 0.0001302246 2.6711552e-05 -6.7605876e-05 -198.17152 0 145700 -198.17152 -198.17152 2.2324443e-08 -2.3960135e-06 2.5692977e-06 -1.0631085e-07 -198.17152 0 145800 -198.17152 -198.17152 -1.371906e-09 -1.4326628e-09 -2.0004416e-09 -6.826135e-10 -198.17152 0 145859 -198.17152 -198.17152 -4.3412843e-09 -9.6434365e-09 -6.4507704e-10 -2.7353394e-09 -198.17152 0 Loop time of 3.02784 on 1 procs for 184 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517289 -198.171517289 -198.171517289 Force two-norm initial, final = 4.95225e-07 3.26563e-11 Force max component initial, final = 4.17861e-07 3.09436e-11 Final line search alpha, max atom move = 1 3.09436e-11 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8474 | 2.8474 | 2.8474 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 0.98 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.01 Other | | 0.1505 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 145859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145859 -198.17152 -198.17152 2.9768882e-05 0.0001302493 2.6690467e-05 -6.7633119e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145859 -198.17152 -198.17152 2.9768882e-05 0.0001302493 2.6690467e-05 -6.7633119e-05 -198.17152 0 145900 -198.17152 -198.17152 -1.1528112e-06 -8.7965913e-06 -6.4442988e-06 1.1782456e-05 -198.17152 0 146000 -198.17152 -198.17152 -3.0089435e-09 -2.7618807e-09 -2.1431649e-09 -4.1217847e-09 -198.17152 0 146016 -198.17152 -198.17152 -4.1058085e-09 -5.0023627e-09 -3.4687382e-09 -3.8463247e-09 -198.17152 0 Loop time of 2.56755 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517255 -198.171517255 -198.171517255 Force two-norm initial, final = 4.95318e-07 2.46886e-11 Force max component initial, final = 4.17941e-07 1.60515e-11 Final line search alpha, max atom move = 1 1.60515e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3561 | 2.3561 | 2.3561 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06877 | 0.06877 | 0.06877 | 0.0 | 2.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.1423 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146016 -198.17152 -198.17152 2.9764946e-05 0.00013028778 2.6666537e-05 -6.7659483e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146016 -198.17152 -198.17152 2.9764946e-05 0.00013028778 2.6666537e-05 -6.7659483e-05 -198.17152 0 146100 -198.17152 -198.17152 8.8865347e-07 5.681648e-07 9.3902492e-07 1.1587707e-06 -198.17152 0 146200 -198.17152 -198.17152 -2.9877185e-07 -1.1598632e-07 -3.3860934e-08 -7.4646828e-07 -198.17152 0 146225 -198.17152 -198.17152 2.702479e-07 1.5756936e-07 2.3561395e-07 4.1756039e-07 -198.17152 0 Loop time of 3.44143 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517222 -198.171517222 -198.171517222 Force two-norm initial, final = 4.95447e-07 2.37028e-09 Force max component initial, final = 4.18064e-07 1.33986e-09 Final line search alpha, max atom move = 1 1.33986e-09 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1414 | 3.1414 | 3.1414 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051217 | 0.051217 | 0.051217 | 0.0 | 1.49 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Other | | 0.2483 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146225 -198.17152 -198.17152 3.0035154e-05 0.00013048424 2.68846e-05 -6.7263377e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146225 -198.17152 -198.17152 3.0035154e-05 0.00013048424 2.68846e-05 -6.7263377e-05 -198.17152 0 146300 -198.17152 -198.17152 -3.5668358e-07 -3.9625049e-07 -2.639708e-07 -4.0982944e-07 -198.17152 0 146344 -198.17152 -198.17152 1.1551246e-09 -3.2410468e-09 2.6873074e-11 6.6795476e-09 -198.17152 0 Loop time of 1.95426 on 1 procs for 119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517189 -198.171517189 -198.171517189 Force two-norm initial, final = 4.95465e-07 4.11295e-11 Force max component initial, final = 4.18694e-07 2.14332e-11 Final line search alpha, max atom move = 1 2.14332e-11 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8113 | 1.8113 | 1.8113 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026413 | 0.026413 | 0.026413 | 0.0 | 1.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Other | | 0.1163 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146344 -198.17152 -198.17152 2.9761911e-05 0.00013035724 2.6628015e-05 -6.769952e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146344 -198.17152 -198.17152 2.9761911e-05 0.00013035724 2.6628015e-05 -6.769952e-05 -198.17152 0 146400 -198.17152 -198.17152 -6.9473945e-06 -1.0131227e-05 -9.380357e-06 -1.3305997e-06 -198.17152 0 146491 -198.17152 -198.17152 -8.9967984e-08 9.461478e-08 -7.2855215e-08 -2.9166352e-07 -198.17152 0 Loop time of 2.4184 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517156 -198.171517156 -198.171517156 Force two-norm initial, final = 4.95668e-07 1.02675e-09 Force max component initial, final = 4.18287e-07 9.35882e-10 Final line search alpha, max atom move = 1 9.35882e-10 Iterations, force evaluations = 147 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2658 | 2.2658 | 2.2658 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06837 | 0.06837 | 0.06837 | 0.0 | 2.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Other | | 0.08388 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146491 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146491 -198.17152 -198.17152 2.9666687e-05 0.00013048904 2.6534075e-05 -6.8023054e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146491 -198.17152 -198.17152 2.9666687e-05 0.00013048904 2.6534075e-05 -6.8023054e-05 -198.17152 0 146500 -198.17152 -198.17152 -1.9497172e-09 -7.3836957e-07 5.0588988e-07 2.2663054e-07 -198.17152 0 146600 -198.17152 -198.17152 -9.641906e-09 8.1664944e-09 -3.1722153e-08 -5.3700592e-09 -198.17152 0 146613 -198.17152 -198.17152 1.3528864e-08 2.1258282e-08 2.6159801e-08 -6.8314923e-09 -198.17152 0 Loop time of 2.01434 on 1 procs for 122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171517123 -198.171517123 -198.171517123 Force two-norm initial, final = 4.96422e-07 1.10557e-10 Force max component initial, final = 4.1871e-07 8.39409e-11 Final line search alpha, max atom move = 1 8.39409e-11 Iterations, force evaluations = 122 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067262 | 0.067262 | 0.067262 | 0.0 | 3.34 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Other | | 0.1125 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146613 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146613 -198.17152 -198.17152 2.9766006e-05 0.00013044953 2.661207e-05 -6.7763585e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146613 -198.17152 -198.17152 2.9766006e-05 0.00013044953 2.661207e-05 -6.7763585e-05 -198.17152 0 146625 -198.17152 -198.17152 5.8809451e-08 -1.1424953e-05 -4.2475646e-06 1.5848946e-05 -198.17152 0 Loop time of 0.210477 on 1 procs for 12 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 = -198.17151709 -198.17151709 -198.17151709 Force two-norm initial, final = 4.96002e-07 6.55546e-08 Force max component initial, final = 4.18583e-07 5.08557e-08 Final line search alpha, max atom move = 1 5.08557e-08 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18754 | 0.18754 | 0.18754 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Other | | 0.02229 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146625 -198.17152 -198.17152 2.9807179e-05 0.00011903718 2.2317341e-05 -5.1932987e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146625 -198.17152 -198.17152 2.9807179e-05 0.00011903718 2.2317341e-05 -5.1932987e-05 -198.17152 0 146661 -198.17152 -198.17152 1.4494798e-08 -4.8048819e-09 7.1575395e-09 4.1131736e-08 -198.17152 0 Loop time of 0.608938 on 1 procs for 36 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171517056 -198.171517056 -198.171517056 Force two-norm initial, final = 4.41827e-07 1.00556e-08 Force max component initial, final = 3.81963e-07 3.57994e-09 Final line search alpha, max atom move = 0.5 1.78997e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5607 | 0.5607 | 0.5607 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042572 | 0.042572 | 0.042572 | 0.0 | 6.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.005593 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146661 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146661 -198.17152 -198.17152 2.9758677e-05 0.00013049114 2.6550998e-05 -6.7766105e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146661 -198.17152 -198.17152 2.9758677e-05 0.00013049114 2.6550998e-05 -6.7766105e-05 -198.17152 0 146700 -198.17152 -198.17152 8.8215309e-07 2.1073938e-07 1.3850763e-06 1.0506436e-06 -198.17152 0 146756 -198.17152 -198.17152 3.3439066e-08 5.3181952e-08 3.0782399e-08 1.6352846e-08 -198.17152 0 Loop time of 1.57515 on 1 procs for 95 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 = -198.171517023 -198.171517023 -198.171517023 Force two-norm initial, final = 4.96182e-07 2.0546e-10 Force max component initial, final = 4.18717e-07 1.70649e-10 Final line search alpha, max atom move = 1 1.70649e-10 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045418 | 0.045418 | 0.045418 | 0.0 | 2.88 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Other | | 0.07191 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146756 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146756 -198.17152 -198.17152 2.9773459e-05 0.00013058295 2.6553593e-05 -6.7816163e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146756 -198.17152 -198.17152 2.9773459e-05 0.00013058295 2.6553593e-05 -6.7816163e-05 -198.17152 0 146800 -198.17152 -198.17152 -1.6410039e-07 -3.3736535e-06 3.2333217e-06 -3.5196934e-07 -198.17152 0 146846 -198.17152 -198.17152 2.4461381e-08 2.6027963e-08 2.2674553e-08 2.4681625e-08 -198.17152 0 Loop time of 1.50307 on 1 procs for 90 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151699 -198.17151699 -198.17151699 Force two-norm initial, final = 4.96405e-07 1.51802e-10 Force max component initial, final = 4.19011e-07 8.35179e-11 Final line search alpha, max atom move = 1 8.35179e-11 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 1.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Other | | 0.09129 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146846 -198.17152 -198.17152 2.9760341e-05 0.0001305897 2.6524462e-05 -6.783314e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146846 -198.17152 -198.17152 2.9760341e-05 0.0001305897 2.6524462e-05 -6.783314e-05 -198.17152 0 146892 -198.17152 -198.17152 -2.7302262e-08 -6.4217381e-09 -3.3513339e-08 -4.197171e-08 -198.17152 0 Loop time of 0.758468 on 1 procs for 46 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 = -198.171516957 -198.171516957 -198.171516957 Force two-norm initial, final = 4.9643e-07 7.05536e-09 Force max component initial, final = 4.19033e-07 1.40474e-09 Final line search alpha, max atom move = 1 1.40474e-09 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6675 | 0.6675 | 0.6675 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Other | | 0.04779 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146892 -198.17152 -198.17152 2.9704441e-05 0.00013059115 2.644726e-05 -6.7925082e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146892 -198.17152 -198.17152 2.9704441e-05 0.00013059115 2.644726e-05 -6.7925082e-05 -198.17152 0 146900 -198.17152 -198.17152 -1.5098699e-06 -1.1710854e-05 2.2186541e-05 -1.5005297e-05 -198.17152 0 146960 -198.17152 -198.17152 4.2491984e-09 -2.0333978e-09 -3.3229885e-10 1.5113292e-08 -198.17152 0 Loop time of 1.11382 on 1 procs for 68 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516924 -198.171516924 -198.171516924 Force two-norm initial, final = 4.96611e-07 1.9367e-09 Force max component initial, final = 4.19038e-07 5.22694e-10 Final line search alpha, max atom move = 0.5 2.61347e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 2.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Other | | 0.03072 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 146960 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146960 -198.17152 -198.17152 2.9731831e-05 0.00013062938 2.6459378e-05 -6.7893267e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146960 -198.17152 -198.17152 2.9731831e-05 0.00013062938 2.6459378e-05 -6.7893267e-05 -198.17152 0 147000 -198.17152 -198.17152 -2.4043981e-06 4.2836909e-07 -5.3863067e-06 -2.2552566e-06 -198.17152 0 147100 -198.17152 -198.17152 -1.3793557e-09 2.1022803e-09 -5.5835434e-09 -6.5680419e-10 -198.17152 0 147200 -198.17152 -198.17152 4.6329516e-10 1.0179067e-09 1.0541448e-09 -6.8216604e-10 -198.17152 0 147210 -198.17152 -198.17152 4.8510842e-10 9.9016908e-10 -8.88802e-10 1.3539582e-09 -198.17152 0 Loop time of 4.09554 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516891 -198.171516891 -198.171516891 Force two-norm initial, final = 4.96598e-07 6.84125e-12 Force max component initial, final = 4.1916e-07 4.34455e-12 Final line search alpha, max atom move = 1 4.34455e-12 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7628 | 3.7628 | 3.7628 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085658 | 0.085658 | 0.085658 | 0.0 | 2.09 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.00 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.01 Other | | 0.2464 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147210 -198.17152 -198.17152 2.9723929e-05 0.00013066624 2.6437829e-05 -6.7932284e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147210 -198.17152 -198.17152 2.9723929e-05 0.00013066624 2.6437829e-05 -6.7932284e-05 -198.17152 0 147275 -198.17152 -198.17152 -1.4211914e-07 -3.8773991e-08 -1.512616e-08 -3.7245726e-07 -198.17152 0 Loop time of 1.07792 on 1 procs for 65 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516858 -198.171516858 -198.171516858 Force two-norm initial, final = 4.96733e-07 3.84478e-09 Force max component initial, final = 4.19279e-07 1.19513e-09 Final line search alpha, max atom move = 1 1.19513e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92976 | 0.92976 | 0.92976 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019628 | 0.019628 | 0.019628 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Other | | 0.1284 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147275 -198.17152 -198.17152 2.9577188e-05 0.00013066036 2.6402546e-05 -6.8331343e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147275 -198.17152 -198.17152 2.9577188e-05 0.00013066036 2.6402546e-05 -6.8331343e-05 -198.17152 0 147300 -198.17152 -198.17152 2.2326859e-08 4.5339685e-07 -4.4646401e-07 6.0047733e-08 -198.17152 0 147400 -198.17152 -198.17152 -9.8404459e-09 -8.8315601e-09 -1.2771951e-08 -7.9178265e-09 -198.17152 0 147436 -198.17152 -198.17152 -2.076833e-08 -2.304447e-08 -1.9549932e-08 -1.9710589e-08 -198.17152 0 Loop time of 2.63778 on 1 procs for 161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516825 -198.171516825 -198.171516825 Force two-norm initial, final = 4.97224e-07 1.18378e-10 Force max component initial, final = 4.1926e-07 7.39445e-11 Final line search alpha, max atom move = 1 7.39445e-11 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4905 | 2.4905 | 2.4905 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064994 | 0.064994 | 0.064994 | 0.0 | 2.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.08185 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147436 -198.17152 -198.17152 2.9694379e-05 0.00013070992 2.6377077e-05 -6.8003863e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147436 -198.17152 -198.17152 2.9694379e-05 0.00013070992 2.6377077e-05 -6.8003863e-05 -198.17152 0 147500 -198.17152 -198.17152 1.8484972e-07 -4.5369509e-06 -4.03598e-06 9.1274801e-06 -198.17152 0 147600 -198.17152 -198.17152 -5.3901773e-10 -5.2839429e-10 -1.9395809e-09 8.5092201e-10 -198.17152 0 147662 -198.17152 -198.17152 -7.3667626e-10 -6.9549816e-10 -1.3355606e-09 -1.7896999e-10 -198.17152 0 Loop time of 3.71907 on 1 procs for 226 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516792 -198.171516792 -198.171516792 Force two-norm initial, final = 4.9692e-07 5.37089e-12 Force max component initial, final = 4.19419e-07 4.28551e-12 Final line search alpha, max atom move = 1 4.28551e-12 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4766 | 3.4766 | 3.4766 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031601 | 0.031601 | 0.031601 | 0.0 | 0.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.01 Other | | 0.2103 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147662 -198.17152 -198.17152 2.9710267e-05 0.00013076617 2.6374221e-05 -6.8009584e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147662 -198.17152 -198.17152 2.9710267e-05 0.00013076617 2.6374221e-05 -6.8009584e-05 -198.17152 0 147700 -198.17152 -198.17152 5.2641653e-06 1.7111218e-05 -3.8459297e-06 2.5272081e-06 -198.17152 0 147722 -198.17152 -198.17152 -1.1987665e-06 -6.3243638e-07 -1.515161e-06 -1.4487022e-06 -198.17152 0 Loop time of 1.00885 on 1 procs for 60 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516759 -198.171516759 -198.171516759 Force two-norm initial, final = 4.97079e-07 7.74448e-09 Force max component initial, final = 4.19599e-07 4.86181e-09 Final line search alpha, max atom move = 1 4.86181e-09 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9554 | 0.9554 | 0.9554 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00301 | 0.00301 | 0.00301 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Other | | 0.05027 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147722 -198.17152 -198.17152 2.8508094e-05 0.00013016825 2.4839417e-05 -6.9483386e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147722 -198.17152 -198.17152 2.8508094e-05 0.00013016825 2.4839417e-05 -6.9483386e-05 -198.17152 0 147800 -198.17152 -198.17152 -7.1928557e-07 -1.3226589e-06 -2.9660985e-07 -5.3858794e-07 -198.17152 0 147890 -198.17152 -198.17152 -2.6361273e-09 -2.5515184e-09 -2.8172981e-09 -2.5395656e-09 -198.17152 0 Loop time of 2.79906 on 1 procs for 168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516726 -198.171516726 -198.171516726 Force two-norm initial, final = 4.96773e-07 1.66612e-11 Force max component initial, final = 4.17681e-07 9.04007e-12 Final line search alpha, max atom move = 1 9.04007e-12 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5682 | 2.5682 | 2.5682 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 3.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Other | | 0.1283 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 147890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147890 -198.17152 -198.17152 2.9700091e-05 0.00013083201 2.6330761e-05 -6.8062503e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147890 -198.17152 -198.17152 2.9700091e-05 0.00013083201 2.6330761e-05 -6.8062503e-05 -198.17152 0 147900 -198.17152 -198.17152 8.0147975e-07 8.3888763e-07 8.0677514e-07 7.5877646e-07 -198.17152 0 148000 -198.17152 -198.17152 7.9426121e-06 9.3955333e-06 7.6088986e-06 6.8234043e-06 -198.17152 0 148100 -198.17152 -198.17152 -1.1595246e-08 9.9807694e-08 -2.7941924e-07 1.4482581e-07 -198.17152 0 148195 -198.17152 -198.17152 4.2853571e-08 -5.9305158e-07 4.2714421e-07 2.9446809e-07 -198.17152 0 Loop time of 5.02395 on 1 procs for 305 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516693 -198.171516693 -198.171516693 Force two-norm initial, final = 4.97309e-07 2.86195e-09 Force max component initial, final = 4.1981e-07 1.90297e-09 Final line search alpha, max atom move = 1 1.90297e-09 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6634 | 4.6634 | 4.6634 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051822 | 0.051822 | 0.051822 | 0.0 | 1.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.01 Other | | 0.3081 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148195 -198.17152 -198.17152 2.9741389e-05 0.00013027535 2.6739616e-05 -6.7790801e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148195 -198.17152 -198.17152 2.9741389e-05 0.00013027535 2.6739616e-05 -6.7790801e-05 -198.17152 0 148200 -198.17152 -198.17152 -9.5745819e-07 -1.3454113e-07 -1.3019191e-06 -1.4359143e-06 -198.17152 0 148261 -198.17152 -198.17152 2.4737388e-09 -1.6907731e-09 7.8856556e-09 1.2263338e-09 -198.17152 0 Loop time of 1.08849 on 1 procs for 66 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151666 -198.17151666 -198.17151666 Force two-norm initial, final = 4.95586e-07 2.53888e-09 Force max component initial, final = 4.18024e-07 6.85938e-10 Final line search alpha, max atom move = 0.5 3.42969e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99716 | 0.99716 | 0.99716 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Other | | 0.0674 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148261 -198.17152 -198.17152 2.9696889e-05 0.0001309006 2.629933e-05 -6.8109264e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148261 -198.17152 -198.17152 2.9696889e-05 0.0001309006 2.629933e-05 -6.8109264e-05 -198.17152 0 148300 -198.17152 -198.17152 8.3390235e-06 5.7842906e-06 1.077086e-05 8.4619202e-06 -198.17152 0 148400 -198.17152 -198.17152 4.6637115e-10 -7.8754984e-09 6.2627983e-09 3.0118135e-09 -198.17152 0 148500 -198.17152 -198.17152 2.9901212e-10 5.7271725e-10 3.2133294e-10 2.9861707e-12 -198.17152 0 148525 -198.17152 -198.17152 -3.2913147e-10 -9.662454e-10 -6.3439981e-10 6.132508e-10 -198.17152 0 Loop time of 4.33415 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516627 -198.171516627 -198.171516627 Force two-norm initial, final = 4.97571e-07 5.04695e-12 Force max component initial, final = 4.20031e-07 3.10046e-12 Final line search alpha, max atom move = 1 3.10046e-12 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0025 | 4.0025 | 4.0025 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11098 | 0.11098 | 0.11098 | 0.0 | 2.56 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.01 Other | | 0.22 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148525 -198.17152 -198.17152 2.9689962e-05 0.00013093524 2.6269798e-05 -6.8135148e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148525 -198.17152 -198.17152 2.9689962e-05 0.00013093524 2.6269798e-05 -6.8135148e-05 -198.17152 0 148600 -198.17152 -198.17152 5.6516813e-06 5.5623316e-06 5.6530777e-06 5.7396345e-06 -198.17152 0 148649 -198.17152 -198.17152 -2.2443047e-08 -2.6734413e-08 1.450308e-09 -4.2045036e-08 -198.17152 0 Loop time of 2.0235 on 1 procs for 124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516594 -198.171516594 -198.171516594 Force two-norm initial, final = 4.97658e-07 1.74669e-10 Force max component initial, final = 4.20142e-07 1.34913e-10 Final line search alpha, max atom move = 1 1.34913e-10 Iterations, force evaluations = 124 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8964 | 1.8964 | 1.8964 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060956 | 0.0060956 | 0.0060956 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Other | | 0.1207 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148649 -198.17152 -198.17152 2.9663677e-05 0.00013094331 2.6250834e-05 -6.8203117e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148649 -198.17152 -198.17152 2.9663677e-05 0.00013094331 2.6250834e-05 -6.8203117e-05 -198.17152 0 148700 -198.17152 -198.17152 5.7190394e-07 2.0398846e-06 -6.7604207e-07 3.5186929e-07 -198.17152 0 148765 -198.17152 -198.17152 2.1328684e-10 7.0963267e-09 5.5766083e-09 -1.2033074e-08 -198.17152 0 Loop time of 1.8996 on 1 procs for 116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516561 -198.171516561 -198.171516561 Force two-norm initial, final = 4.97768e-07 9.22671e-11 Force max component initial, final = 4.20168e-07 3.86114e-11 Final line search alpha, max atom move = 1 3.86114e-11 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083017 | 0.083017 | 0.083017 | 0.0 | 4.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Other | | 0.148 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 148765 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148765 -198.17152 -198.17152 2.9682186e-05 0.00013101097 2.6233967e-05 -6.8198384e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148765 -198.17152 -198.17152 2.9682186e-05 0.00013101097 2.6233967e-05 -6.8198384e-05 -198.17152 0 148800 -198.17152 -198.17152 -2.4302425e-06 -1.8505121e-06 -3.0487608e-06 -2.3914546e-06 -198.17152 0 148900 -198.17152 -198.17152 -8.709286e-07 -1.7707863e-06 -1.4938524e-06 6.5185291e-07 -198.17152 0 149000 -198.17152 -198.17152 -1.3608093e-08 -1.4225289e-08 -1.5472489e-08 -1.1126502e-08 -198.17152 0 149066 -198.17152 -198.17152 -7.7553235e-09 -8.08698e-09 -4.5501215e-09 -1.0628869e-08 -198.17152 0 Loop time of 4.92632 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516528 -198.171516528 -198.171516528 Force two-norm initial, final = 4.97933e-07 4.64428e-11 Force max component initial, final = 4.20385e-07 3.41056e-11 Final line search alpha, max atom move = 1 3.41056e-11 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6288 | 4.6288 | 4.6288 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096158 | 0.096158 | 0.096158 | 0.0 | 1.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.01 Other | | 0.2007 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149066 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149066 -198.17152 -198.17152 2.9670061e-05 0.00013102966 2.6202773e-05 -6.822225e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149066 -198.17152 -198.17152 2.9670061e-05 0.00013102966 2.6202773e-05 -6.822225e-05 -198.17152 0 149100 -198.17152 -198.17152 1.0278863e-05 3.3476037e-06 1.2927413e-05 1.4561573e-05 -198.17152 0 149102 -198.17152 -198.17152 -1.5089962e-08 7.0938491e-09 -2.852468e-08 -2.3839055e-08 -198.17152 0 Loop time of 0.606275 on 1 procs for 36 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516495 -198.171516495 -198.171516495 Force two-norm initial, final = 4.98001e-07 4.78459e-09 Force max component initial, final = 4.20445e-07 1.98069e-09 Final line search alpha, max atom move = 0.5 9.90345e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5622 | 0.5622 | 0.5622 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018604 | 0.0018604 | 0.0018604 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.04209 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149102 -198.17152 -198.17152 2.9658606e-05 0.00013107866 2.6157813e-05 -6.8260655e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149102 -198.17152 -198.17152 2.9658606e-05 0.00013107866 2.6157813e-05 -6.8260655e-05 -198.17152 0 149120 -198.17152 -198.17152 -4.2601059e-08 6.1579969e-06 7.8294944e-06 -1.4115294e-05 -198.17152 0 Loop time of 0.303471 on 1 procs for 18 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516462 -198.171516462 -198.171516462 Force two-norm initial, final = 4.98187e-07 5.6531e-08 Force max component initial, final = 4.20602e-07 4.52928e-08 Final line search alpha, max atom move = 1 4.52928e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25903 | 0.25903 | 0.25903 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Other | | 0.04348 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149120 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149120 -198.17152 -198.17152 2.9626934e-05 0.00013726345 3.3994785e-05 -8.237743e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149120 -198.17152 -198.17152 2.9626934e-05 0.00013726345 3.3994785e-05 -8.237743e-05 -198.17152 0 149200 -198.17152 -198.17152 6.3136761e-07 4.1670674e-07 8.8533034e-07 5.9206574e-07 -198.17152 0 149235 -198.17152 -198.17152 -1.8873783e-09 -4.6753922e-08 4.2221558e-08 -1.1297713e-09 -198.17152 0 Loop time of 1.89903 on 1 procs for 115 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516429 -198.171516429 -198.171516429 Force two-norm initial, final = 5.40485e-07 2.05155e-10 Force max component initial, final = 4.40447e-07 1.50023e-10 Final line search alpha, max atom move = 1 1.50023e-10 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7206 | 1.7206 | 1.7206 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057042 | 0.0057042 | 0.0057042 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Other | | 0.1724 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149235 -198.17152 -198.17152 2.9663521e-05 0.00013109261 2.6186469e-05 -6.8288514e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149235 -198.17152 -198.17152 2.9663521e-05 0.00013109261 2.6186469e-05 -6.8288514e-05 -198.17152 0 149300 -198.17152 -198.17152 6.0388461e-09 -8.7709748e-08 8.9997505e-08 1.5828782e-08 -198.17152 0 149305 -198.17152 -198.17152 2.5008291e-08 9.1871739e-08 1.3560226e-07 -1.5244913e-07 -198.17152 0 Loop time of 1.15181 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516396 -198.171516396 -198.171516396 Force two-norm initial, final = 4.98257e-07 2.66422e-09 Force max component initial, final = 4.20647e-07 6.8021e-10 Final line search alpha, max atom move = 0.5 3.40105e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 2.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Other | | 0.08823 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149305 -198.17152 -198.17152 2.9686245e-05 0.00013126505 2.6258818e-05 -6.8465132e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149305 -198.17152 -198.17152 2.9686245e-05 0.00013126505 2.6258818e-05 -6.8465132e-05 -198.17152 0 149400 -198.17152 -198.17152 3.426029e-08 3.8949996e-08 1.0529776e-08 5.3301099e-08 -198.17152 0 149500 -198.17152 -198.17152 -6.0140211e-09 -3.9208625e-09 -6.9527023e-09 -7.1684984e-09 -198.17152 0 149600 -198.17152 -198.17152 -5.3469399e-12 1.6638539e-10 9.6730956e-10 -1.1497358e-09 -198.17152 0 149641 -198.17152 -198.17152 5.3762113e-10 4.1605872e-10 3.7954243e-10 8.1726222e-10 -198.17152 0 Loop time of 5.52695 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516363 -198.171516363 -198.171516363 Force two-norm initial, final = 4.99031e-07 3.41307e-12 Force max component initial, final = 4.212e-07 2.62241e-12 Final line search alpha, max atom move = 1 2.62241e-12 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1887 | 5.1887 | 5.1887 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057501 | 0.057501 | 0.057501 | 0.0 | 1.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.01 Other | | 0.2799 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149641 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149641 -198.17152 -198.17152 2.9657624e-05 0.00013120745 2.6102528e-05 -6.8337101e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149641 -198.17152 -198.17152 2.9657624e-05 0.00013120745 2.6102528e-05 -6.8337101e-05 -198.17152 0 149700 -198.17152 -198.17152 2.0181355e-06 1.8089068e-06 1.9399976e-06 2.3055021e-06 -198.17152 0 149711 -198.17152 -198.17152 5.3542058e-08 -7.005681e-08 2.1635944e-07 1.4323543e-08 -198.17152 0 Loop time of 1.15119 on 1 procs for 70 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 = -198.17151633 -198.17151633 -198.17151633 Force two-norm initial, final = 4.98593e-07 2.57405e-09 Force max component initial, final = 4.21015e-07 6.94249e-10 Final line search alpha, max atom move = 0.5 3.47124e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 2.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Other | | 0.07179 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149711 -198.17152 -198.17152 2.970648e-05 0.00013117084 2.6297514e-05 -6.8348916e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149711 -198.17152 -198.17152 2.970648e-05 0.00013117084 2.6297514e-05 -6.8348916e-05 -198.17152 0 149800 -198.17152 -198.17152 2.1728037e-09 2.2594029e-08 2.5276109e-08 -4.1351727e-08 -198.17152 0 149848 -198.17152 -198.17152 3.797877e-09 5.2312282e-09 3.8729826e-09 2.2894202e-09 -198.17152 0 Loop time of 2.23914 on 1 procs for 137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516297 -198.171516297 -198.171516297 Force two-norm initial, final = 4.98602e-07 2.55414e-11 Force max component initial, final = 4.20898e-07 1.67858e-11 Final line search alpha, max atom move = 1 1.67858e-11 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067972 | 0.067972 | 0.067972 | 0.0 | 3.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Other | | 0.1025 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 149848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149848 -198.17152 -198.17152 2.9652563e-05 0.00013127999 2.6063959e-05 -6.8386256e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149848 -198.17152 -198.17152 2.9652563e-05 0.00013127999 2.6063959e-05 -6.8386256e-05 -198.17152 0 149900 -198.17152 -198.17152 -2.0700789e-08 -2.7875884e-07 1.3086787e-06 -1.0920222e-06 -198.17152 0 150000 -198.17152 -198.17152 1.1539994e-08 4.1995265e-08 -9.9692119e-09 2.593927e-09 -198.17152 0 150002 -198.17152 -198.17152 3.161295e-09 3.9485228e-09 6.4032099e-09 -8.6784781e-10 -198.17152 0 Loop time of 2.5431 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516264 -198.171516264 -198.171516264 Force two-norm initial, final = 4.98839e-07 3.06533e-11 Force max component initial, final = 4.21248e-07 2.05465e-11 Final line search alpha, max atom move = 1 2.05465e-11 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4091 | 2.4091 | 2.4091 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04848 | 0.04848 | 0.04848 | 0.0 | 1.91 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Other | | 0.08508 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150002 -198.17152 -198.17152 2.9647798e-05 0.00013131258 2.6045457e-05 -6.8414639e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150002 -198.17152 -198.17152 2.9647798e-05 0.00013131258 2.6045457e-05 -6.8414639e-05 -198.17152 0 150100 -198.17152 -198.17152 -4.0320843e-07 -7.4695935e-07 -1.1767107e-07 -3.4499487e-07 -198.17152 0 150200 -198.17152 -198.17152 3.1472178e-09 -1.6675288e-09 5.7718008e-09 5.3373813e-09 -198.17152 0 150292 -198.17152 -198.17152 6.9111282e-10 1.0823428e-09 -1.0619049e-10 1.0971861e-09 -198.17152 0 Loop time of 4.75456 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516231 -198.171516231 -198.171516231 Force two-norm initial, final = 4.98957e-07 5.1396e-12 Force max component initial, final = 4.21352e-07 3.52062e-12 Final line search alpha, max atom move = 1 3.52062e-12 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5198 | 4.5198 | 4.5198 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 0.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.2199 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150292 -198.17152 -198.17152 2.9641184e-05 0.00013134355 2.6017937e-05 -6.8437931e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150292 -198.17152 -198.17152 2.9641184e-05 0.00013134355 2.6017937e-05 -6.8437931e-05 -198.17152 0 150300 -198.17152 -198.17152 -1.6027728e-08 -5.0033958e-06 5.9899629e-06 -1.0346503e-06 -198.17152 0 150389 -198.17152 -198.17152 -1.3891001e-08 -1.283464e-08 -1.3494017e-08 -1.5344347e-08 -198.17152 0 Loop time of 1.57496 on 1 procs for 97 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516198 -198.171516198 -198.171516198 Force two-norm initial, final = 4.9906e-07 1.00464e-10 Force max component initial, final = 4.21452e-07 4.92365e-11 Final line search alpha, max atom move = 1 4.92365e-11 Iterations, force evaluations = 97 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 1.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.020573 | 0.020573 | 0.020573 | 0.0 | 1.31 Other | | 0.09624 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150389 -198.17152 -198.17152 2.9622454e-05 0.00013136349 2.5983501e-05 -6.847963e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150389 -198.17152 -198.17152 2.9622454e-05 0.00013136349 2.5983501e-05 -6.847963e-05 -198.17152 0 150400 -198.17152 -198.17152 1.1868401e-05 1.183985e-05 1.1974127e-05 1.1791227e-05 -198.17152 0 150424 -198.17152 -198.17152 -4.4919371e-08 -5.2831201e-08 -4.5152292e-08 -3.677462e-08 -198.17152 0 Loop time of 0.583088 on 1 procs for 35 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516166 -198.171516166 -198.171516166 Force two-norm initial, final = 4.99153e-07 4.73989e-09 Force max component initial, final = 4.21516e-07 1.95619e-09 Final line search alpha, max atom move = 0.5 9.78093e-10 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53925 | 0.53925 | 0.53925 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Other | | 0.04195 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150424 -198.17152 -198.17152 2.9587272e-05 0.00013135737 2.5930799e-05 -6.8526357e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150424 -198.17152 -198.17152 2.9587272e-05 0.00013135737 2.5930799e-05 -6.8526357e-05 -198.17152 0 150500 -198.17152 -198.17152 6.2165226e-08 -1.0747888e-05 1.1324012e-05 -3.8962801e-07 -198.17152 0 150549 -198.17152 -198.17152 3.2657862e-09 -9.6763124e-10 5.8591356e-09 4.9058542e-09 -198.17152 0 Loop time of 2.05765 on 1 procs for 125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516133 -198.171516133 -198.171516133 Force two-norm initial, final = 4.99191e-07 3.25346e-11 Force max component initial, final = 4.21496e-07 1.88006e-11 Final line search alpha, max atom move = 1 1.88006e-11 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9138 | 1.9138 | 1.9138 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062814 | 0.0062814 | 0.0062814 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Other | | 0.1372 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150549 -198.17152 -198.17152 2.963131e-05 0.00013144309 2.5960767e-05 -6.8509925e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150549 -198.17152 -198.17152 2.963131e-05 0.00013144309 2.5960767e-05 -6.8509925e-05 -198.17152 0 150600 -198.17152 -198.17152 -6.8649771e-09 -9.3768972e-07 1.9639692e-08 8.974551e-07 -198.17152 0 150617 -198.17152 -198.17152 -1.3119868e-07 -2.3777318e-08 -2.2381685e-07 -1.4600188e-07 -198.17152 0 Loop time of 1.10982 on 1 procs for 68 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.1715161 -198.1715161 -198.1715161 Force two-norm initial, final = 4.99401e-07 2.61591e-09 Force max component initial, final = 4.21771e-07 7.18178e-10 Final line search alpha, max atom move = 0.5 3.59089e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Other | | 0.07153 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150617 -198.17152 -198.17152 2.949271e-05 0.00013145412 2.571014e-05 -6.8686125e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150617 -198.17152 -198.17152 2.949271e-05 0.00013145412 2.571014e-05 -6.8686125e-05 -198.17152 0 150693 -198.17152 -198.17152 4.1438799e-09 -2.5896986e-07 -5.728571e-08 3.2868721e-07 -198.17152 0 Loop time of 1.24739 on 1 procs for 76 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516067 -198.171516067 -198.171516067 Force two-norm initial, final = 4.9952e-07 1.58969e-09 Force max component initial, final = 4.21807e-07 1.05468e-09 Final line search alpha, max atom move = 0.5 5.27342e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003897 | 0.003897 | 0.003897 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Other | | 0.08986 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150693 -198.17152 -198.17152 2.9623898e-05 0.00013125277 2.5855595e-05 -6.8236671e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150693 -198.17152 -198.17152 2.9623898e-05 0.00013125277 2.5855595e-05 -6.8236671e-05 -198.17152 0 150700 -198.17152 -198.17152 2.1806344e-05 -1.0524849e-05 -1.6174529e-05 9.2118411e-05 -198.17152 0 150729 -198.17152 -198.17152 5.2313803e-10 -1.3638594e-08 1.7895095e-07 -1.6374294e-07 -198.17152 0 Loop time of 0.608493 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171516034 -198.171516034 -198.171516034 Force two-norm initial, final = 4.98474e-07 4.76435e-09 Force max component initial, final = 4.21161e-07 1.91304e-09 Final line search alpha, max atom move = 0.5 9.56519e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58064 | 0.58064 | 0.58064 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Other | | 0.02593 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150729 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150729 -198.17152 -198.17152 2.9616147e-05 0.00013153201 2.6070828e-05 -6.8754398e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150729 -198.17152 -198.17152 2.9616147e-05 0.00013153201 2.6070828e-05 -6.8754398e-05 -198.17152 0 150800 -198.17152 -198.17152 5.9950626e-07 3.7323121e-07 4.0438015e-07 1.0209074e-06 -198.17152 0 150900 -198.17152 -198.17152 -1.4615481e-09 2.7412629e-09 1.0995362e-09 -8.2254435e-09 -198.17152 0 150969 -198.17152 -198.17152 4.6780322e-09 1.7785078e-10 -3.4524255e-09 1.7308671e-08 -198.17152 0 Loop time of 3.97807 on 1 procs for 240 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171516001 -198.171516001 -198.171516001 Force two-norm initial, final = 5.00061e-07 5.70815e-11 Force max component initial, final = 4.22057e-07 5.55396e-11 Final line search alpha, max atom move = 1 5.55396e-11 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7369 | 3.7369 | 3.7369 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011983 | 0.011983 | 0.011983 | 0.0 | 0.30 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.01 Other | | 0.2286 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 150969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150969 -198.17152 -198.17152 2.9616135e-05 0.00013157965 2.5867372e-05 -6.8598617e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150969 -198.17152 -198.17152 2.9616135e-05 0.00013157965 2.5867372e-05 -6.8598617e-05 -198.17152 0 151000 -198.17152 -198.17152 -4.1806593e-06 -2.7788243e-06 -1.4736833e-06 -8.2894704e-06 -198.17152 0 151012 -198.17152 -198.17152 6.037506e-07 5.4234208e-07 5.3877707e-07 7.3013264e-07 -198.17152 0 Loop time of 0.70611 on 1 procs for 43 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 = -198.171515969 -198.171515969 -198.171515969 Force two-norm initial, final = 4.99848e-07 8.20199e-09 Force max component initial, final = 4.22209e-07 2.34283e-09 Final line search alpha, max atom move = 1 2.34283e-09 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68086 | 0.68086 | 0.68086 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Other | | 0.02297 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151012 -198.17152 -198.17152 3.021108e-05 0.00013215574 2.638857e-05 -6.7911073e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151012 -198.17152 -198.17152 3.021108e-05 0.00013215574 2.638857e-05 -6.7911073e-05 -198.17152 0 151100 -198.17152 -198.17152 -9.9850302e-07 -7.835845e-07 -5.9847187e-07 -1.6134527e-06 -198.17152 0 151200 -198.17152 -198.17152 -7.2784029e-09 -4.4257665e-08 2.6214789e-08 -3.7923328e-09 -198.17152 0 151233 -198.17152 -198.17152 1.0823567e-07 2.1878266e-07 -6.173368e-09 1.1209773e-07 -198.17152 0 Loop time of 3.64726 on 1 procs for 221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515936 -198.171515936 -198.171515936 Force two-norm initial, final = 5.00786e-07 7.91735e-10 Force max component initial, final = 4.24058e-07 7.02024e-10 Final line search alpha, max atom move = 1 7.02024e-10 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3079 | 3.3079 | 3.3079 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 3.10 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Other | | 0.2258 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151233 -198.17152 -198.17152 2.9711402e-05 0.00013186599 2.5822568e-05 -6.8554347e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151233 -198.17152 -198.17152 2.9711402e-05 0.00013186599 2.5822568e-05 -6.8554347e-05 -198.17152 0 151300 -198.17152 -198.17152 1.4205008e-07 9.1039407e-08 5.7130059e-06 -5.377895e-06 -198.17152 0 151308 -198.17152 -198.17152 1.2902618e-08 -1.3013908e-07 1.5585247e-07 1.299446e-08 -198.17152 0 Loop time of 1.24477 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515903 -198.171515903 -198.171515903 Force two-norm initial, final = 5.0054e-07 2.3147e-09 Force max component initial, final = 4.23128e-07 6.54145e-10 Final line search alpha, max atom move = 0.5 3.27072e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037565 | 0.0037565 | 0.0037565 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Other | | 0.08905 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151308 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151308 -198.17152 -198.17152 2.9611914e-05 0.00013155094 2.5963539e-05 -6.8678738e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151308 -198.17152 -198.17152 2.9611914e-05 0.00013155094 2.5963539e-05 -6.8678738e-05 -198.17152 0 151316 -198.17152 -198.17152 -5.5636122e-07 -8.3312786e-06 2.0844951e-05 -1.4182756e-05 -198.17152 0 Loop time of 0.142121 on 1 procs for 8 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 = -198.17151587 -198.17151587 -198.17151587 Force two-norm initial, final = 4.99753e-07 8.76638e-08 Force max component initial, final = 4.22117e-07 6.68867e-08 Final line search alpha, max atom move = 1 6.68867e-08 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14042 | 0.14042 | 0.14042 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.01 Other | | 0.001264 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151316 -198.17152 -198.17152 2.9038508e-05 0.00012338365 4.6631621e-05 -8.2899751e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151316 -198.17152 -198.17152 2.9038508e-05 0.00012338365 4.6631621e-05 -8.2899751e-05 -198.17152 0 151355 -198.17152 -198.17152 1.3385759e-08 9.7496884e-08 -8.0523287e-08 2.3183679e-08 -198.17152 0 Loop time of 0.654177 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515838 -198.171515838 -198.171515838 Force two-norm initial, final = 5.16274e-07 1.18414e-08 Force max component initial, final = 3.9591e-07 3.92285e-09 Final line search alpha, max atom move = 0.5 1.96142e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5889 | 0.5889 | 0.5889 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Other | | 0.04683 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151355 -198.17152 -198.17152 2.9604109e-05 0.00013184631 2.568511e-05 -6.8719097e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151355 -198.17152 -198.17152 2.9604109e-05 0.00013184631 2.568511e-05 -6.8719097e-05 -198.17152 0 151400 -198.17152 -198.17152 3.1950287e-08 5.9301878e-08 -8.086995e-08 1.1741893e-07 -198.17152 0 151500 -198.17152 -198.17152 -9.0460069e-09 -1.4583592e-08 4.8389985e-08 -6.0944413e-08 -198.17152 0 151600 -198.17152 -198.17152 6.5423437e-09 -8.3447666e-09 1.7348775e-08 1.0623023e-08 -198.17152 0 151688 -198.17152 -198.17152 1.723529e-08 2.1956783e-08 1.1914957e-08 1.7834129e-08 -198.17152 0 Loop time of 5.48726 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515805 -198.171515805 -198.171515805 Force two-norm initial, final = 5.00778e-07 9.89082e-11 Force max component initial, final = 4.23065e-07 7.04544e-11 Final line search alpha, max atom move = 1 7.04544e-11 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1004 | 5.1004 | 5.1004 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077763 | 0.077763 | 0.077763 | 0.0 | 1.42 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Other | | 0.3083 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151688 -198.17152 -198.17152 2.9603817e-05 0.00013180466 2.5756534e-05 -6.8749748e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151688 -198.17152 -198.17152 2.9603817e-05 0.00013180466 2.5756534e-05 -6.8749748e-05 -198.17152 0 151700 -198.17152 -198.17152 -7.9946152e-08 1.4295322e-06 5.4652752e-06 -7.1346458e-06 -198.17152 0 151800 -198.17152 -198.17152 2.4307333e-09 4.8515786e-09 2.9008193e-09 -4.6019787e-10 -198.17152 0 151824 -198.17152 -198.17152 1.0567543e-08 2.7872713e-09 1.5898624e-08 1.3016733e-08 -198.17152 0 Loop time of 2.24122 on 1 procs for 136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515772 -198.171515772 -198.171515772 Force two-norm initial, final = 5.00615e-07 6.96524e-11 Force max component initial, final = 4.22931e-07 5.10151e-11 Final line search alpha, max atom move = 1 5.10151e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0707 | 2.0707 | 2.0707 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047468 | 0.047468 | 0.047468 | 0.0 | 2.12 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Other | | 0.1227 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151824 -198.17152 -198.17152 2.9592997e-05 0.0001318193 2.5739494e-05 -6.8779807e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151824 -198.17152 -198.17152 2.9592997e-05 0.0001318193 2.5739494e-05 -6.8779807e-05 -198.17152 0 151827 -198.17152 -198.17152 -1.5920709e-05 -7.4709291e-05 0.00010902042 -8.2073252e-05 -198.17152 0 Loop time of 0.0706589 on 1 procs for 3 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515739 -198.171515739 -198.171515739 Force two-norm initial, final = 5.00689e-07 5.11832e-07 Force max component initial, final = 4.22978e-07 3.49822e-07 Final line search alpha, max atom move = 1 3.49822e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049594 | 0.049594 | 0.049594 | 0.0 | 70.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.01 Other | | 0.02088 | | | 29.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151827 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151827 -198.17152 -198.17152 1.3657558e-05 5.7141079e-05 0.00013472295 -0.00015089136 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151827 -198.17152 -198.17152 1.3657558e-05 5.7141079e-05 0.00013472295 -0.00015089136 -198.17152 0 151857 -198.17152 -198.17152 -9.1848295e-06 -6.0513026e-06 -2.6261424e-05 4.7582384e-06 -198.17152 0 Loop time of 0.492774 on 1 procs for 30 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515707 -198.171515707 -198.171515707 Force two-norm initial, final = 7.16046e-07 8.86651e-08 Force max component initial, final = 4.84176e-07 8.4267e-08 Final line search alpha, max atom move = 1 8.4267e-08 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48656 | 0.48656 | 0.48656 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Other | | 0.004664 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151857 -198.17152 -198.17152 2.0389308e-05 0.00012583295 -5.7992565e-07 -6.4085104e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151857 -198.17152 -198.17152 2.0389308e-05 0.00012583295 -5.7992565e-07 -6.4085104e-05 -198.17152 0 151900 -198.17152 -198.17152 -1.4051456e-06 -7.4929925e-07 1.382306e-06 -4.8484435e-06 -198.17152 0 151928 -198.17152 -198.17152 1.7329535e-09 -5.4165615e-09 6.5712753e-09 4.0441467e-09 -198.17152 0 Loop time of 1.17844 on 1 procs for 71 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 = -198.171515674 -198.171515674 -198.171515674 Force two-norm initial, final = 4.70887e-07 1.66801e-09 Force max component initial, final = 4.0377e-07 4.58966e-10 Final line search alpha, max atom move = 0.5 2.29483e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044276 | 0.044276 | 0.044276 | 0.0 | 3.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Other | | 0.06803 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 151928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151928 -198.17152 -198.17152 2.95717e-05 0.00013191263 2.5667091e-05 -6.8864626e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151928 -198.17152 -198.17152 2.95717e-05 0.00013191263 2.5667091e-05 -6.8864626e-05 -198.17152 0 152000 -198.17152 -198.17152 -2.8815945e-08 -2.5135863e-07 -1.4395551e-07 3.088663e-07 -198.17152 0 152100 -198.17152 -198.17152 8.5047571e-09 1.5829938e-08 1.4797397e-08 -5.1130641e-09 -198.17152 0 152174 -198.17152 -198.17152 1.6507861e-08 1.4994315e-08 9.6149585e-09 2.4914308e-08 -198.17152 0 Loop time of 4.00321 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515641 -198.171515641 -198.171515641 Force two-norm initial, final = 5.0102e-07 9.8498e-11 Force max component initial, final = 4.23278e-07 7.99444e-11 Final line search alpha, max atom move = 1 7.99444e-11 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.578 | 3.578 | 3.578 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073342 | 0.073342 | 0.073342 | 0.0 | 1.83 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Other | | 0.3513 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152174 -198.17152 -198.17152 2.9582336e-05 0.00013196696 2.5649081e-05 -6.8869035e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152174 -198.17152 -198.17152 2.9582336e-05 0.00013196696 2.5649081e-05 -6.8869035e-05 -198.17152 0 152200 -198.17152 -198.17152 -3.3113563e-06 -3.2863983e-06 -3.2783701e-06 -3.3693003e-06 -198.17152 0 152300 -198.17152 -198.17152 -9.1278236e-09 1.0103075e-08 -1.115161e-08 -2.6334937e-08 -198.17152 0 152396 -198.17152 -198.17152 4.4144499e-10 1.5539856e-09 1.2720109e-10 -3.5685171e-10 -198.17152 0 Loop time of 3.67226 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515609 -198.171515609 -198.171515609 Force two-norm initial, final = 5.01169e-07 5.45007e-12 Force max component initial, final = 4.23452e-07 4.98639e-12 Final line search alpha, max atom move = 1 4.98639e-12 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.353 | 3.353 | 3.353 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051808 | 0.051808 | 0.051808 | 0.0 | 1.41 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.01 Other | | 0.2669 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152396 -198.17152 -198.17152 2.9562142e-05 0.00013198737 2.5618591e-05 -6.8919532e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152396 -198.17152 -198.17152 2.9562142e-05 0.00013198737 2.5618591e-05 -6.8919532e-05 -198.17152 0 152400 -198.17152 -198.17152 2.2200869e-09 6.3434959e-08 -1.0546945e-07 4.8694755e-08 -198.17152 0 152444 -198.17152 -198.17152 -2.0110859e-06 -1.768633e-06 -1.8739132e-06 -2.3907115e-06 -198.17152 0 Loop time of 0.801385 on 1 procs for 48 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 = -198.171515576 -198.171515576 -198.171515576 Force two-norm initial, final = 5.0128e-07 1.32576e-08 Force max component initial, final = 4.23518e-07 7.67125e-09 Final line search alpha, max atom move = 1 7.67125e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73434 | 0.73434 | 0.73434 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 2.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Other | | 0.0441 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152444 -198.17152 -198.17152 2.7546459e-05 0.00013025106 2.3723494e-05 -7.1335175e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152444 -198.17152 -198.17152 2.7546459e-05 0.00013025106 2.3723494e-05 -7.1335175e-05 -198.17152 0 152500 -198.17152 -198.17152 1.6604295e-06 -1.2610828e-06 4.3603567e-06 1.8820146e-06 -198.17152 0 152600 -198.17152 -198.17152 7.3404134e-09 8.3380686e-09 8.1556211e-09 5.5275506e-09 -198.17152 0 152617 -198.17152 -198.17152 -1.774717e-09 -1.2773596e-09 -1.7500595e-09 -2.2967319e-09 -198.17152 0 Loop time of 2.85834 on 1 procs for 173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515543 -198.171515543 -198.171515543 Force two-norm initial, final = 4.9912e-07 2.10812e-11 Force max component initial, final = 4.17946e-07 7.36969e-12 Final line search alpha, max atom move = 1 7.36969e-12 Iterations, force evaluations = 173 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5657 | 2.5657 | 2.5657 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069722 | 0.069722 | 0.069722 | 0.0 | 2.44 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Other | | 0.2225 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152617 -198.17152 -198.17152 2.9551616e-05 0.00013205226 2.5574584e-05 -6.8972e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152617 -198.17152 -198.17152 2.9551616e-05 0.00013205226 2.5574584e-05 -6.8972e-05 -198.17152 0 152700 -198.17152 -198.17152 1.7321037e-07 1.2661761e-06 -7.4918612e-07 2.6411282e-09 -198.17152 0 152791 -198.17152 -198.17152 4.5950176e-09 1.04725e-08 5.8177058e-09 -2.5051529e-09 -198.17152 0 Loop time of 2.87614 on 1 procs for 174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515511 -198.171515511 -198.171515511 Force two-norm initial, final = 5.01507e-07 3.95275e-11 Force max component initial, final = 4.23726e-07 3.36039e-11 Final line search alpha, max atom move = 1 3.36039e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6814 | 2.6814 | 2.6814 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008637 | 0.008637 | 0.008637 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Other | | 0.1857 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152791 -198.17152 -198.17152 2.9553837e-05 0.00013209789 2.5561152e-05 -6.8997527e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152791 -198.17152 -198.17152 2.9553837e-05 0.00013209789 2.5561152e-05 -6.8997527e-05 -198.17152 0 152800 -198.17152 -198.17152 9.883211e-08 3.5644587e-07 -8.5400583e-07 7.9405628e-07 -198.17152 0 152866 -198.17152 -198.17152 1.1713368e-08 3.3894367e-07 -3.7513773e-08 -2.6628979e-07 -198.17152 0 Loop time of 1.24643 on 1 procs for 75 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515478 -198.171515478 -198.171515478 Force two-norm initial, final = 5.01661e-07 2.27721e-09 Force max component initial, final = 4.23872e-07 1.08759e-09 Final line search alpha, max atom move = 0.5 5.43797e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 3.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Other | | 0.06859 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152866 -198.17152 -198.17152 2.9556817e-05 0.00013246022 2.5496764e-05 -6.9286534e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152866 -198.17152 -198.17152 2.9556817e-05 0.00013246022 2.5496764e-05 -6.9286534e-05 -198.17152 0 152882 -198.17152 -198.17152 2.9237943e-07 3.8653361e-07 3.5920222e-07 1.3140246e-07 -198.17152 0 Loop time of 0.258521 on 1 procs for 16 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 = -198.171515445 -198.171515445 -198.171515445 Force two-norm initial, final = 5.0298e-07 1.20367e-08 Force max component initial, final = 4.25035e-07 3.9579e-09 Final line search alpha, max atom move = 1 3.9579e-09 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25521 | 0.25521 | 0.25521 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Other | | 0.002452 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152882 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152882 -198.17152 -198.17152 2.9833315e-05 0.0001325416 2.587246e-05 -6.8914121e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152882 -198.17152 -198.17152 2.9833315e-05 0.0001325416 2.587246e-05 -6.8914121e-05 -198.17152 0 152900 -198.17152 -198.17152 6.7642827e-08 1.2360317e-06 -9.5617088e-07 -7.6932386e-08 -198.17152 0 152953 -198.17152 -198.17152 -1.8978709e-07 -1.8512071e-07 -1.9109446e-07 -1.931461e-07 -198.17152 0 Loop time of 1.1545 on 1 procs for 71 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 = -198.171515413 -198.171515413 -198.171515413 Force two-norm initial, final = 5.03056e-07 2.55288e-09 Force max component initial, final = 4.25296e-07 8.05548e-10 Final line search alpha, max atom move = 0.5 4.02774e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040213 | 0.040213 | 0.040213 | 0.0 | 3.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Other | | 0.1087 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 152953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152953 -198.17152 -198.17152 2.934701e-05 0.00013200387 2.5301102e-05 -6.9263944e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152953 -198.17152 -198.17152 2.934701e-05 0.00013200387 2.5301102e-05 -6.9263944e-05 -198.17152 0 153000 -198.17152 -198.17152 -7.3786926e-08 2.5196934e-06 1.4515546e-06 -4.1926088e-06 -198.17152 0 153100 -198.17152 -198.17152 1.6183341e-07 3.1366348e-07 4.0967225e-07 -2.378355e-07 -198.17152 0 153200 -198.17152 -198.17152 8.8446992e-08 -9.5959628e-08 -7.5253233e-08 4.3655384e-07 -198.17152 0 153300 -198.17152 -198.17152 6.7263052e-08 4.6975024e-07 1.7007056e-07 -4.3803164e-07 -198.17152 0 153400 -198.17152 -198.17152 5.7142213e-09 1.2355206e-08 2.2929985e-09 2.4944594e-09 -198.17152 0 153445 -198.17152 -198.17152 7.2252775e-10 -1.1722839e-09 2.7414168e-09 5.9845029e-10 -198.17152 0 Loop time of 8.10112 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 = -198.17151538 -198.17151538 -198.17151538 Force two-norm initial, final = 5.01722e-07 1.00987e-11 Force max component initial, final = 4.23571e-07 8.79659e-12 Final line search alpha, max atom move = 1 8.79659e-12 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3914 | 7.3914 | 7.3914 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081678 | 0.081678 | 0.081678 | 0.0 | 1.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.6269 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 153445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153445 -198.17152 -198.17152 2.9533383e-05 0.00013222172 2.5473903e-05 -6.909547e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153445 -198.17152 -198.17152 2.9533383e-05 0.00013222172 2.5473903e-05 -6.909547e-05 -198.17152 0 153500 -198.17152 -198.17152 -1.5788844e-07 -3.5579274e-07 4.1217789e-07 -5.3005046e-07 -198.17152 0 153574 -198.17152 -198.17152 -5.0100807e-09 -2.4481124e-09 -7.7308732e-09 -4.8512565e-09 -198.17152 0 Loop time of 2.12147 on 1 procs for 129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515348 -198.171515348 -198.171515348 Force two-norm initial, final = 5.02091e-07 4.85558e-11 Force max component initial, final = 4.2427e-07 2.48066e-11 Final line search alpha, max atom move = 1 2.48066e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9559 | 1.9559 | 1.9559 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 1.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Other | | 0.1385 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 153574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153574 -198.17152 -198.17152 2.9523493e-05 0.00013225425 2.5442379e-05 -6.9126155e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153574 -198.17152 -198.17152 2.9523493e-05 0.00013225425 2.5442379e-05 -6.9126155e-05 -198.17152 0 153600 -198.17152 -198.17152 1.1154585e-05 1.0937783e-05 1.048077e-05 1.2045201e-05 -198.17152 0 153700 -198.17152 -198.17152 -3.1209499e-10 -5.7762961e-10 -9.3477945e-10 5.7612408e-10 -198.17152 0 153710 -198.17152 -198.17152 -1.8754742e-09 -2.4832923e-09 -5.3942068e-10 -2.6037097e-09 -198.17152 0 Loop time of 2.23618 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515315 -198.171515315 -198.171515315 Force two-norm initial, final = 5.02207e-07 1.39216e-11 Force max component initial, final = 4.24374e-07 8.35472e-12 Final line search alpha, max atom move = 1 8.35472e-12 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0695 | 2.0695 | 2.0695 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063823 | 0.063823 | 0.063823 | 0.0 | 2.85 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Other | | 0.1025 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 153710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153710 -198.17152 -198.17152 2.9522493e-05 0.0001322881 2.5428578e-05 -6.9149195e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153710 -198.17152 -198.17152 2.9522493e-05 0.0001322881 2.5428578e-05 -6.9149195e-05 -198.17152 0 153800 -198.17152 -198.17152 -1.6876559e-08 -1.2260429e-08 -2.1651259e-08 -1.6717989e-08 -198.17152 0 153900 -198.17152 -198.17152 1.6546063e-10 2.7713801e-08 -6.8479034e-09 -2.0369515e-08 -198.17152 0 154000 -198.17152 -198.17152 -1.3491834e-09 -2.0245706e-09 -2.5992622e-10 -1.7630535e-09 -198.17152 0 154068 -198.17152 -198.17152 -1.4270212e-11 -1.2077024e-10 2.0905184e-10 -1.3109223e-10 -198.17152 0 Loop time of 5.88479 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515283 -198.171515283 -198.171515283 Force two-norm initial, final = 5.02324e-07 1.09092e-12 Force max component initial, final = 4.24483e-07 6.708e-13 Final line search alpha, max atom move = 1 6.708e-13 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5174 | 5.5174 | 5.5174 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 0.65 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.01 Other | | 0.3285 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154068 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154068 -198.17152 -198.17152 2.9520203e-05 0.0001323243 2.5408322e-05 -6.9172015e-05 -198.17152 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154068 -198.17152 -198.17152 2.9520203e-05 0.0001323243 2.5408322e-05 -6.9172015e-05 -198.17152 0 154100 -198.17152 -198.17152 -1.2205581e-06 -1.1020688e-06 -1.3277409e-06 -1.2318647e-06 -198.17152 0 154108 -198.17152 -198.17152 -1.9427271e-08 5.4887302e-08 -1.5396362e-07 4.0794504e-08 -198.17152 0 Loop time of 0.66098 on 1 procs for 40 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 = -198.17151525 -198.17151525 -198.17151525 Force two-norm initial, final = 5.02445e-07 5.15029e-09 Force max component initial, final = 4.24599e-07 1.52513e-09 Final line search alpha, max atom move = 1 1.52513e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61158 | 0.61158 | 0.61158 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 3.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Other | | 0.02678 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154108 -198.17152 -198.17152 2.9496603e-05 0.00013241312 2.5233084e-05 -6.9156391e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154108 -198.17152 -198.17152 2.9496603e-05 0.00013241312 2.5233084e-05 -6.9156391e-05 -198.17152 0 154179 -198.17152 -198.17152 9.238569e-09 -1.5423299e-08 8.5026485e-09 3.4636357e-08 -198.17152 0 Loop time of 1.17587 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515217 -198.171515217 -198.171515217 Force two-norm initial, final = 5.02603e-07 2.94353e-09 Force max component initial, final = 4.24884e-07 7.58751e-10 Final line search alpha, max atom move = 0.5 3.79376e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Other | | 0.08434 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154179 -198.17152 -198.17152 2.9521151e-05 0.00013237676 2.5374507e-05 -6.9187811e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154179 -198.17152 -198.17152 2.9521151e-05 0.00013237676 2.5374507e-05 -6.9187811e-05 -198.17152 0 154200 -198.17152 -198.17152 2.0471097e-05 2.0991702e-05 1.9927433e-05 2.0494158e-05 -198.17152 0 154300 -198.17152 -198.17152 1.6278073e-09 5.8245198e-10 3.130765e-09 1.170205e-09 -198.17152 0 154380 -198.17152 -198.17152 -5.2946941e-09 -5.869837e-09 -1.8583292e-09 -8.1559161e-09 -198.17152 0 Loop time of 3.28987 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515185 -198.171515185 -198.171515185 Force two-norm initial, final = 5.02626e-07 3.31915e-11 Force max component initial, final = 4.24767e-07 2.61705e-11 Final line search alpha, max atom move = 1 2.61705e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0857 | 3.0857 | 3.0857 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070949 | 0.070949 | 0.070949 | 0.0 | 2.16 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.01 Other | | 0.1327 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154380 -198.17152 -198.17152 2.9502501e-05 0.00013242017 2.5343158e-05 -6.9255827e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154380 -198.17152 -198.17152 2.9502501e-05 0.00013242017 2.5343158e-05 -6.9255827e-05 -198.17152 0 154400 -198.17152 -198.17152 -1.0513455e-06 5.2910391e-07 -2.8079886e-06 -8.7515171e-07 -198.17152 0 154456 -198.17152 -198.17152 2.8537206e-08 6.2249638e-07 -6.0490377e-07 6.8019008e-08 -198.17152 0 Loop time of 1.24483 on 1 procs for 76 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171515152 -198.171515152 -198.171515152 Force two-norm initial, final = 5.02791e-07 3.4522e-09 Force max component initial, final = 4.24906e-07 1.99745e-09 Final line search alpha, max atom move = 0.5 9.98725e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037768 | 0.0037768 | 0.0037768 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Other | | 0.09315 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154456 -198.17152 -198.17152 2.9532163e-05 0.00013308235 2.4719093e-05 -6.9204951e-05 -198.17152 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154456 -198.17152 -198.17152 2.9532163e-05 0.00013308235 2.4719093e-05 -6.9204951e-05 -198.17152 0 154500 -198.17152 -198.17152 -2.2545418e-07 -5.1164706e-06 5.7780786e-06 -1.3379705e-06 -198.17152 0 154600 -198.17152 -198.17152 -3.7148877e-07 4.9811242e-07 -5.9046371e-07 -1.022115e-06 -198.17152 0 154700 -198.17152 -198.17152 -2.5132568e-07 -1.1083882e-07 -4.2459837e-07 -2.1853986e-07 -198.17152 0 154800 -198.17152 -198.17152 -6.4390298e-08 -8.7221319e-08 -2.6358377e-08 -7.9591198e-08 -198.17152 0 154900 -198.17152 -198.17152 -1.4776471e-11 -7.9490507e-09 -1.1210855e-08 1.9115576e-08 -198.17152 0 154903 -198.17152 -198.17152 5.7391234e-10 4.1636379e-09 4.4373657e-10 -2.8856375e-09 -198.17152 0 Loop time of 7.33229 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151512 -198.17151512 -198.17151512 Force two-norm initial, final = 5.04191e-07 1.75902e-11 Force max component initial, final = 4.27031e-07 1.33602e-11 Final line search alpha, max atom move = 1 1.33602e-11 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.837 | 6.837 | 6.837 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19333 | 0.19333 | 0.19333 | 0.0 | 2.64 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.28 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.2805 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 154903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154903 -198.17152 -198.17152 2.9500016e-05 0.00013249784 2.5303355e-05 -6.9301148e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154903 -198.17152 -198.17152 2.9500016e-05 0.00013249784 2.5303355e-05 -6.9301148e-05 -198.17152 0 155000 -198.17152 -198.17152 -9.3525842e-09 -7.6913202e-09 -1.5333847e-08 -5.0325857e-09 -198.17152 0 155100 -198.17152 -198.17152 -3.2795495e-09 3.6640789e-09 -2.9256434e-09 -1.0577084e-08 -198.17152 0 155200 -198.17152 -198.17152 5.5217574e-10 -8.8325348e-10 -1.1824098e-09 3.7221905e-09 -198.17152 0 155253 -198.17152 -198.17152 -8.2961896e-11 -1.0456084e-10 -1.713772e-10 2.7052356e-11 -198.17152 0 Loop time of 5.748 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171515087 -198.171515087 -198.171515087 Force two-norm initial, final = 5.03046e-07 1.12807e-12 Force max component initial, final = 4.25156e-07 5.49911e-13 Final line search alpha, max atom move = 1 5.49911e-13 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2894 | 5.2894 | 5.2894 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13525 | 0.13525 | 0.13525 | 0.0 | 2.35 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.01 Other | | 0.3225 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155253 -198.17152 -198.17152 2.9495247e-05 0.00013252751 2.5281711e-05 -6.9323475e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155253 -198.17152 -198.17152 2.9495247e-05 0.00013252751 2.5281711e-05 -6.9323475e-05 -198.17152 0 155300 -198.17152 -198.17152 6.1302285e-10 -1.3560574e-07 1.9257028e-07 -5.5125465e-08 -198.17152 0 155322 -198.17152 -198.17152 2.3236365e-08 1.1168036e-07 9.4659538e-08 -1.366308e-07 -198.17152 0 Loop time of 1.12722 on 1 procs for 69 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 = -198.171515055 -198.171515055 -198.171515055 Force two-norm initial, final = 5.03147e-07 2.67939e-09 Force max component initial, final = 4.25251e-07 6.64121e-10 Final line search alpha, max atom move = 0.5 3.3206e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019679 | 0.019679 | 0.019679 | 0.0 | 1.75 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Other | | 0.0513 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155322 -198.17152 -198.17152 2.9514413e-05 0.00013267315 2.5355502e-05 -6.9485412e-05 -198.17152 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155322 -198.17152 -198.17152 2.9514413e-05 0.00013267315 2.5355502e-05 -6.9485412e-05 -198.17152 0 155399 -198.17152 -198.17152 9.5327008e-09 -2.9869243e-08 -1.1820529e-08 7.0287875e-08 -198.17152 0 Loop time of 1.27076 on 1 procs for 77 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 = -198.171515022 -198.171515022 -198.171515022 Force two-norm initial, final = 5.03782e-07 1.33861e-09 Force max component initial, final = 4.25718e-07 3.4806e-10 Final line search alpha, max atom move = 0.5 1.7403e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1532 | 1.1532 | 1.1532 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038149 | 0.0038149 | 0.0038149 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Other | | 0.1136 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155399 -198.17151 -198.17151 2.9496575e-05 0.00013256544 2.5228041e-05 -6.9303755e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155399 -198.17151 -198.17151 2.9496575e-05 0.00013256544 2.5228041e-05 -6.9303755e-05 -198.17151 0 155400 -198.17151 -198.17151 -2.3445427e-05 -1.4563991e-05 -3.7090855e-05 -1.8681437e-05 -198.17151 0 155500 -198.17151 -198.17151 2.7762104e-07 1.5558365e-08 5.6985301e-07 2.4745175e-07 -198.17151 0 155600 -198.17151 -198.17151 4.6623884e-09 8.7664564e-09 4.1729621e-09 1.0477468e-09 -198.17151 0 155665 -198.17151 -198.17151 -5.5691542e-11 6.5782125e-10 -1.6125628e-09 7.8766694e-10 -198.17151 0 Loop time of 4.40194 on 1 procs for 266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151499 -198.17151499 -198.17151499 Force two-norm initial, final = 5.03213e-07 9.13632e-12 Force max component initial, final = 4.25373e-07 5.17435e-12 Final line search alpha, max atom move = 1 5.17435e-12 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1386 | 4.1386 | 4.1386 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033777 | 0.033777 | 0.033777 | 0.0 | 0.77 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.01 Other | | 0.2289 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155665 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155665 -198.17151 -198.17151 2.9482813e-05 0.00013262981 2.5217166e-05 -6.9398535e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155665 -198.17151 -198.17151 2.9482813e-05 0.00013262981 2.5217166e-05 -6.9398535e-05 -198.17151 0 155700 -198.17151 -198.17151 1.0007689e-07 -7.0520743e-06 7.6760601e-06 -3.2375517e-07 -198.17151 0 155727 -198.17151 -198.17151 -1.1376845e-06 -1.256707e-06 -1.1911775e-06 -9.6516894e-07 -198.17151 0 Loop time of 1.03196 on 1 procs for 62 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514957 -198.171514957 -198.171514957 Force two-norm initial, final = 5.03499e-07 7.34692e-09 Force max component initial, final = 4.25579e-07 4.03249e-09 Final line search alpha, max atom move = 1 4.03249e-09 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95773 | 0.95773 | 0.95773 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030785 | 0.0030785 | 0.0030785 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Other | | 0.07099 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155727 -198.17151 -198.17151 2.8341087e-05 0.00013140637 2.4006604e-05 -7.0389713e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155727 -198.17151 -198.17151 2.8341087e-05 0.00013140637 2.4006604e-05 -7.0389713e-05 -198.17151 0 155800 -198.17151 -198.17151 -4.2301669e-07 -3.0546997e-07 -3.0135919e-07 -6.6222089e-07 -198.17151 0 155892 -198.17151 -198.17151 -4.8013254e-10 -6.0430059e-10 4.3165158e-11 -8.792622e-10 -198.17151 0 Loop time of 2.72812 on 1 procs for 165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514925 -198.171514925 -198.171514925 Force two-norm initial, final = 5.01022e-07 3.68692e-12 Force max component initial, final = 4.21653e-07 2.82135e-12 Final line search alpha, max atom move = 1 2.82135e-12 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5147 | 2.5147 | 2.5147 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Other | | 0.1843 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155892 -198.17151 -198.17151 2.9474121e-05 0.00013269634 2.5176771e-05 -6.9450751e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155892 -198.17151 -198.17151 2.9474121e-05 0.00013269634 2.5176771e-05 -6.9450751e-05 -198.17151 0 155900 -198.17151 -198.17151 -2.0698911e-09 -1.1000896e-06 1.5522629e-06 -4.5838289e-07 -198.17151 0 155910 -198.17151 -198.17151 1.2861588e-06 -4.1739409e-06 -2.9931761e-06 1.1025594e-05 -198.17151 0 Loop time of 0.308959 on 1 procs for 18 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514893 -198.171514893 -198.171514893 Force two-norm initial, final = 5.03733e-07 4.03127e-08 Force max component initial, final = 4.25793e-07 3.53786e-08 Final line search alpha, max atom move = 1 3.53786e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30521 | 0.30521 | 0.30521 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Other | | 0.002766 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155910 -198.17151 -198.17151 3.0756605e-05 0.00012855687 2.2162513e-05 -5.8449567e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155910 -198.17151 -198.17151 3.0756605e-05 0.00012855687 2.2162513e-05 -5.8449567e-05 -198.17151 0 155947 -198.17151 -198.17151 1.3204565e-07 3.1216139e-07 3.0345508e-07 -2.1947953e-07 -198.17151 0 Loop time of 0.614847 on 1 procs for 37 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151486 -198.17151486 -198.17151486 Force two-norm initial, final = 4.76184e-07 1.03724e-08 Force max component initial, final = 4.1251e-07 3.90728e-09 Final line search alpha, max atom move = 0.5 1.95364e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58684 | 0.58684 | 0.58684 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018427 | 0.0018427 | 0.0018427 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.02608 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 155947 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155947 -198.17151 -198.17151 2.9598364e-05 0.00013307682 2.5438131e-05 -6.9719861e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155947 -198.17151 -198.17151 2.9598364e-05 0.00013307682 2.5438131e-05 -6.9719861e-05 -198.17151 0 156000 -198.17151 -198.17151 9.2182243e-09 -2.874575e-07 2.7169763e-07 4.3414548e-08 -198.17151 0 156006 -198.17151 -198.17151 1.2736801e-05 1.187782e-05 1.3865705e-05 1.2466876e-05 -198.17151 0 Loop time of 0.968324 on 1 procs for 59 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 = -198.171514828 -198.171514828 -198.171514828 Force two-norm initial, final = 5.054e-07 7.10386e-08 Force max component initial, final = 4.27014e-07 4.44919e-08 Final line search alpha, max atom move = 1 4.44919e-08 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87477 | 0.87477 | 0.87477 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064101 | 0.064101 | 0.064101 | 0.0 | 6.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Other | | 0.02931 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156006 -198.17151 -198.17151 4.2198975e-05 0.0001446763 3.8979364e-05 -5.7058745e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156006 -198.17151 -198.17151 4.2198975e-05 0.0001446763 3.8979364e-05 -5.7058745e-05 -198.17151 0 156100 -198.17151 -198.17151 -6.6720459e-09 1.015522e-07 -3.9007341e-08 -8.2560998e-08 -198.17151 0 156104 -198.17151 -198.17151 -1.3285824e-09 -4.6012399e-10 -6.7543006e-09 3.2286775e-09 -198.17151 0 Loop time of 1.60261 on 1 procs for 98 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514795 -198.171514795 -198.171514795 Force two-norm initial, final = 5.3005e-07 7.25364e-11 Force max component initial, final = 4.64234e-07 2.1673e-11 Final line search alpha, max atom move = 1 2.1673e-11 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048077 | 0.0048077 | 0.0048077 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Other | | 0.1129 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156104 -198.17151 -198.17151 2.9456682e-05 0.0001328319 2.5085878e-05 -6.954773e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156104 -198.17151 -198.17151 2.9456682e-05 0.0001328319 2.5085878e-05 -6.954773e-05 -198.17151 0 156179 -198.17151 -198.17151 -1.6223486e-07 -1.6675375e-07 -1.602313e-07 -1.5971954e-07 -198.17151 0 Loop time of 1.22376 on 1 procs for 75 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514763 -198.171514763 -198.171514763 Force two-norm initial, final = 5.04197e-07 2.79695e-09 Force max component initial, final = 4.26228e-07 7.16825e-10 Final line search alpha, max atom move = 0.5 3.58412e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Other | | 0.1094 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156179 -198.17151 -198.17151 2.92916e-05 0.0001326994 2.4911353e-05 -6.9735953e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156179 -198.17151 -198.17151 2.92916e-05 0.0001326994 2.4911353e-05 -6.9735953e-05 -198.17151 0 156200 -198.17151 -198.17151 -4.8117189e-06 -4.3284013e-06 -4.2352789e-06 -5.8714764e-06 -198.17151 0 156300 -198.17151 -198.17151 -1.0055146e-08 -1.8024603e-08 -2.600251e-08 1.3861674e-08 -198.17151 0 156353 -198.17151 -198.17151 -1.9279511e-09 1.2298912e-09 -7.1897928e-09 1.7604827e-10 -198.17151 0 Loop time of 2.82621 on 1 procs for 174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514731 -198.171514731 -198.171514731 Force two-norm initial, final = 5.03814e-07 2.51554e-11 Force max component initial, final = 4.25802e-07 2.30704e-11 Final line search alpha, max atom move = 1 2.30704e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6484 | 2.6484 | 2.6484 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049235 | 0.049235 | 0.049235 | 0.0 | 1.74 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.1281 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156353 -198.17151 -198.17151 2.9447772e-05 0.00013290129 2.504335e-05 -6.9601327e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156353 -198.17151 -198.17151 2.9447772e-05 0.00013290129 2.504335e-05 -6.9601327e-05 -198.17151 0 156400 -198.17151 -198.17151 -7.9371579e-07 -8.5633981e-07 -1.2075231e-06 -3.1728448e-07 -198.17151 0 156500 -198.17151 -198.17151 -2.8955199e-08 -5.4473324e-08 -3.0727359e-08 -1.6649154e-09 -198.17151 0 156600 -198.17151 -198.17151 -8.4443122e-09 -2.9510456e-08 2.9922358e-09 1.185284e-09 -198.17151 0 156700 -198.17151 -198.17151 -1.5363902e-09 -2.3348232e-09 2.9858651e-09 -5.2602126e-09 -198.17151 0 156744 -198.17151 -198.17151 -1.1683261e-09 6.1420853e-10 -4.5916129e-09 4.7242598e-10 -198.17151 0 Loop time of 6.41559 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514698 -198.171514698 -198.171514698 Force two-norm initial, final = 5.04436e-07 1.51456e-11 Force max component initial, final = 4.2645e-07 1.47335e-11 Final line search alpha, max atom move = 1 1.47335e-11 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0052 | 6.0052 | 6.0052 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 2.46 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.01 Other | | 0.2516 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156744 -198.17151 -198.17151 2.9444406e-05 0.0001329345 2.5024972e-05 -6.9626253e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156744 -198.17151 -198.17151 2.9444406e-05 0.0001329345 2.5024972e-05 -6.9626253e-05 -198.17151 0 156800 -198.17151 -198.17151 -3.1637255e-08 -2.9143726e-07 2.8679504e-07 -9.0269544e-08 -198.17151 0 156820 -198.17151 -198.17151 3.8265782e-09 -1.0374215e-07 7.6968155e-08 3.8253732e-08 -198.17151 0 Loop time of 1.24864 on 1 procs for 76 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514666 -198.171514666 -198.171514666 Force two-norm initial, final = 5.04553e-07 1.64963e-09 Force max component initial, final = 4.26557e-07 4.73824e-10 Final line search alpha, max atom move = 0.5 2.36912e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 1.60 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Other | | 0.06844 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 156820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156820 -198.17151 -198.17151 2.9445222e-05 0.00013286402 2.5085434e-05 -6.9613788e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156820 -198.17151 -198.17151 2.9445222e-05 0.00013286402 2.5085434e-05 -6.9613788e-05 -198.17151 0 156900 -198.17151 -198.17151 -1.0146573e-07 -1.019507e-06 8.9064342e-07 -1.7553357e-07 -198.17151 0 157000 -198.17151 -198.17151 -6.5821391e-07 -4.8174102e-07 -7.3346602e-07 -7.5943471e-07 -198.17151 0 157100 -198.17151 -198.17151 -2.0408826e-07 3.0892749e-07 -6.7660469e-07 -2.4458759e-07 -198.17151 0 157200 -198.17151 -198.17151 2.47604e-08 -1.4219806e-08 2.1273748e-07 -1.2423648e-07 -198.17151 0 157265 -198.17151 -198.17151 -5.7452311e-10 2.4592179e-09 4.208511e-10 -4.6036383e-09 -198.17151 0 Loop time of 7.25244 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514633 -198.171514633 -198.171514633 Force two-norm initial, final = 5.04391e-07 4.22331e-11 Force max component initial, final = 4.26331e-07 1.4772e-11 Final line search alpha, max atom move = 1 1.4772e-11 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7949 | 6.7949 | 6.7949 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099607 | 0.099607 | 0.099607 | 0.0 | 1.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.01 Other | | 0.357 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157265 -198.17151 -198.17151 2.9436706e-05 0.00013300412 2.4987852e-05 -6.9681856e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157265 -198.17151 -198.17151 2.9436706e-05 0.00013300412 2.4987852e-05 -6.9681856e-05 -198.17151 0 157300 -198.17151 -198.17151 -2.2342127e-07 -3.0420769e-07 -1.3965501e-07 -2.2640111e-07 -198.17151 0 157301 -198.17151 -198.17151 -2.2342127e-07 -3.0420769e-07 -1.3965501e-07 -2.2640111e-07 -198.17151 0 Loop time of 0.591302 on 1 procs for 36 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 = -198.171514601 -198.171514601 -198.171514601 Force two-norm initial, final = 5.04803e-07 4.96233e-09 Force max component initial, final = 4.2678e-07 1.97935e-09 Final line search alpha, max atom move = 0.5 9.89674e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54297 | 0.54297 | 0.54297 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Other | | 0.04641 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157301 -198.17151 -198.17151 2.9209682e-05 0.00013273127 2.4826759e-05 -6.9928982e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157301 -198.17151 -198.17151 2.9209682e-05 0.00013273127 2.4826759e-05 -6.9928982e-05 -198.17151 0 157400 -198.17151 -198.17151 -1.0776994e-08 1.2105272e-07 -1.5631021e-07 2.9265116e-09 -198.17151 0 157500 -198.17151 -198.17151 -4.8635396e-11 -8.8741641e-10 -1.1927605e-09 1.9342707e-09 -198.17151 0 157525 -198.17151 -198.17151 2.2688008e-09 -3.0521289e-09 2.5468287e-09 7.3117027e-09 -198.17151 0 Loop time of 3.64271 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514569 -198.171514569 -198.171514569 Force two-norm initial, final = 5.0437e-07 2.74366e-11 Force max component initial, final = 4.25905e-07 2.34616e-11 Final line search alpha, max atom move = 1 2.34616e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3609 | 3.3609 | 3.3609 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092499 | 0.092499 | 0.092499 | 0.0 | 2.54 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Other | | 0.1887 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157525 -198.17151 -198.17151 2.9431226e-05 0.00013306626 2.4947922e-05 -6.9720504e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157525 -198.17151 -198.17151 2.9431226e-05 0.00013306626 2.4947922e-05 -6.9720504e-05 -198.17151 0 157600 -198.17151 -198.17151 9.7400872e-10 -2.8832671e-09 1.7130644e-08 -1.132535e-08 -198.17151 0 157669 -198.17151 -198.17151 6.1766009e-09 -2.9024126e-08 1.0099306e-07 -5.343913e-08 -198.17151 0 Loop time of 2.35341 on 1 procs for 144 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 = -198.171514536 -198.171514536 -198.171514536 Force two-norm initial, final = 5.05006e-07 3.7902e-10 Force max component initial, final = 4.2698e-07 3.24064e-10 Final line search alpha, max atom move = 1 3.24064e-10 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2627 | 2.2627 | 2.2627 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027405 | 0.027405 | 0.027405 | 0.0 | 1.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Other | | 0.06299 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157669 -198.17151 -198.17151 2.9431004e-05 0.00013307422 2.5025334e-05 -6.9806539e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157669 -198.17151 -198.17151 2.9431004e-05 0.00013307422 2.5025334e-05 -6.9806539e-05 -198.17151 0 157700 -198.17151 -198.17151 5.1119666e-07 -4.5064986e-06 6.0083324e-06 3.1756107e-08 -198.17151 0 157800 -198.17151 -198.17151 -2.0800408e-08 2.7146444e-08 -8.984014e-08 2.9247297e-10 -198.17151 0 157894 -198.17151 -198.17151 6.6938002e-10 -6.3118135e-10 1.2969053e-09 1.3424161e-09 -198.17151 0 Loop time of 3.71877 on 1 procs for 225 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514504 -198.171514504 -198.171514504 Force two-norm initial, final = 5.0519e-07 1.40736e-11 Force max component initial, final = 4.27005e-07 4.30751e-12 Final line search alpha, max atom move = 1 4.30751e-12 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.452 | 3.452 | 3.452 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047985 | 0.047985 | 0.047985 | 0.0 | 1.29 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.01 Other | | 0.2182 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157894 -198.17151 -198.17151 2.9421344e-05 0.00013313648 2.490456e-05 -6.9777005e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157894 -198.17151 -198.17151 2.9421344e-05 0.00013313648 2.490456e-05 -6.9777005e-05 -198.17151 0 157900 -198.17151 -198.17151 1.8168719e-05 1.1158382e-05 1.8790895e-05 2.455688e-05 -198.17151 0 157970 -198.17151 -198.17151 4.5402123e-08 8.0316528e-08 7.7385058e-08 -2.1495216e-08 -198.17151 0 Loop time of 1.2511 on 1 procs for 76 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514472 -198.171514472 -198.171514472 Force two-norm initial, final = 5.05256e-07 2.18898e-09 Force max component initial, final = 4.27205e-07 5.51417e-10 Final line search alpha, max atom move = 0.5 2.75709e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Other | | 0.05226 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 157970 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157970 -198.17151 -198.17151 2.946194e-05 0.00013325127 2.4959672e-05 -6.9825118e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157970 -198.17151 -198.17151 2.946194e-05 0.00013325127 2.4959672e-05 -6.9825118e-05 -198.17151 0 158000 -198.17151 -198.17151 -1.9193031e-08 1.5445481e-06 1.2251804e-06 -2.8273075e-06 -198.17151 0 158014 -198.17151 -198.17151 1.3528779e-08 -4.6161323e-07 -3.3993066e-07 8.4213023e-07 -198.17151 0 Loop time of 0.728105 on 1 procs for 44 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 = -198.17151444 -198.17151444 -198.17151444 Force two-norm initial, final = 5.05635e-07 8.10383e-09 Force max component initial, final = 4.27573e-07 2.70221e-09 Final line search alpha, max atom move = 1 2.70221e-09 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68227 | 0.68227 | 0.68227 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038959 | 0.038959 | 0.038959 | 0.0 | 5.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Other | | 0.006756 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158014 -198.17151 -198.17151 2.942589e-05 0.00013274316 2.4521304e-05 -6.8986796e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158014 -198.17151 -198.17151 2.942589e-05 0.00013274316 2.4521304e-05 -6.8986796e-05 -198.17151 0 158100 -198.17151 -198.17151 8.4382434e-09 -1.7439775e-08 -1.7540991e-08 6.0295496e-08 -198.17151 0 158179 -198.17151 -198.17151 -7.6197329e-10 -4.5471637e-10 -8.9317126e-10 -9.3803222e-10 -198.17151 0 Loop time of 2.70312 on 1 procs for 165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514407 -198.171514407 -198.171514407 Force two-norm initial, final = 5.02953e-07 8.83061e-12 Force max component initial, final = 4.25943e-07 3.00993e-12 Final line search alpha, max atom move = 1 3.00993e-12 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5512 | 2.5512 | 2.5512 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0489 | 0.0489 | 0.0489 | 0.0 | 1.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Other | | 0.1026 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158179 -198.17151 -198.17151 2.9407479e-05 0.00013323822 2.4839312e-05 -6.9855097e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158179 -198.17151 -198.17151 2.9407479e-05 0.00013323822 2.4839312e-05 -6.9855097e-05 -198.17151 0 158200 -198.17151 -198.17151 4.947377e-07 1.9196285e-07 4.7867395e-07 8.1357631e-07 -198.17151 0 158254 -198.17151 -198.17151 -1.4668749e-07 -1.1289892e-07 -1.3406487e-07 -1.930987e-07 -198.17151 0 Loop time of 1.22443 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514375 -198.171514375 -198.171514375 Force two-norm initial, final = 5.05612e-07 3.03905e-09 Force max component initial, final = 4.27531e-07 6.3751e-10 Final line search alpha, max atom move = 0.5 3.18755e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044585 | 0.044585 | 0.044585 | 0.0 | 3.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Other | | 0.03171 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158254 -198.17151 -198.17151 2.9257379e-05 0.0001331596 2.4685144e-05 -7.0072608e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158254 -198.17151 -198.17151 2.9257379e-05 0.0001331596 2.4685144e-05 -7.0072608e-05 -198.17151 0 158300 -198.17151 -198.17151 4.9472482e-07 4.6195371e-07 4.9305457e-07 5.2916617e-07 -198.17151 0 158400 -198.17151 -198.17151 1.3920019e-07 -9.8750838e-08 3.6478721e-07 1.5156419e-07 -198.17151 0 158442 -198.17151 -198.17151 2.5368695e-07 5.9036524e-08 2.7063755e-07 4.3138679e-07 -198.17151 0 Loop time of 3.07169 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 = -198.171514343 -198.171514343 -198.171514343 Force two-norm initial, final = 5.05563e-07 1.65875e-09 Force max component initial, final = 4.27279e-07 1.38422e-09 Final line search alpha, max atom move = 1 1.38422e-09 Iterations, force evaluations = 188 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8946 | 2.8946 | 2.8946 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045809 | 0.045809 | 0.045809 | 0.0 | 1.49 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.00 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Other | | 0.1308 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158442 -198.17151 -198.17151 2.9653588e-05 0.00013336537 2.5068757e-05 -6.9473362e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158442 -198.17151 -198.17151 2.9653588e-05 0.00013336537 2.5068757e-05 -6.9473362e-05 -198.17151 0 158500 -198.17151 -198.17151 -1.8729066e-08 2.1853483e-07 -2.4142056e-07 -3.3301464e-08 -198.17151 0 158600 -198.17151 -198.17151 -1.3537789e-09 -3.2062801e-09 -1.9073968e-09 1.0523403e-09 -198.17151 0 158700 -198.17151 -198.17151 1.3126417e-10 3.1334634e-10 -2.5102331e-10 3.3146948e-10 -198.17151 0 158708 -198.17151 -198.17151 -5.0541511e-10 -8.9817684e-10 -3.249886e-10 -2.9307988e-10 -198.17151 0 Loop time of 4.3817 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151431 -198.17151431 -198.17151431 Force two-norm initial, final = 5.05535e-07 3.41929e-12 Force max component initial, final = 4.27939e-07 2.88205e-12 Final line search alpha, max atom move = 1 2.88205e-12 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1147 | 4.1147 | 4.1147 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 2.35 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.48 Other | | 0.143 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158708 -198.17151 -198.17151 2.9395265e-05 0.0001333393 2.4776785e-05 -6.9930286e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158708 -198.17151 -198.17151 2.9395265e-05 0.0001333393 2.4776785e-05 -6.9930286e-05 -198.17151 0 158779 -198.17151 -198.17151 7.0332579e-10 -6.3388752e-08 -4.9892432e-08 1.1539116e-07 -198.17151 0 Loop time of 1.17989 on 1 procs for 71 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514278 -198.171514278 -198.171514278 Force two-norm initial, final = 5.05962e-07 1.43651e-09 Force max component initial, final = 4.27856e-07 3.89671e-10 Final line search alpha, max atom move = 0.5 1.94836e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035961 | 0.0035961 | 0.0035961 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Other | | 0.07198 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158779 -198.17151 -198.17151 2.9392339e-05 0.0001333107 2.4706185e-05 -6.9839867e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158779 -198.17151 -198.17151 2.9392339e-05 0.0001333107 2.4706185e-05 -6.9839867e-05 -198.17151 0 158786 -198.17151 -198.17151 5.5133332e-06 -1.4466727e-05 -4.0988608e-05 7.1995334e-05 -198.17151 0 Loop time of 0.135073 on 1 procs for 7 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 = -198.171514246 -198.171514246 -198.171514246 Force two-norm initial, final = 5.05701e-07 2.70744e-07 Force max component initial, final = 4.27764e-07 2.31017e-07 Final line search alpha, max atom move = 1 2.31017e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13354 | 0.13354 | 0.13354 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.01 Other | | 0.001149 | | | 0.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 158786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158786 -198.17151 -198.17151 3.4900822e-05 0.00011894121 -1.6253531e-05 2.0147878e-06 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158786 -198.17151 -198.17151 3.4900822e-05 0.00011894121 -1.6253531e-05 2.0147878e-06 -198.17151 0 158800 -198.17151 -198.17151 -1.4473243e-08 2.4508421e-06 -6.33664e-06 3.8423781e-06 -198.17151 0 158900 -198.17151 -198.17151 -3.1008272e-08 -3.6192792e-08 -4.0460326e-08 -1.6371696e-08 -198.17151 0 159000 -198.17151 -198.17151 4.015803e-09 7.4239665e-09 2.6258379e-09 1.9976046e-09 -198.17151 0 159100 -198.17151 -198.17151 -1.6026315e-10 2.2779855e-10 -3.7877042e-10 -3.2981757e-10 -198.17151 0 159171 -198.17151 -198.17151 2.6838384e-10 8.8389208e-10 -9.8634797e-10 9.0760742e-10 -198.17151 0 Loop time of 6.30291 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514214 -198.171514214 -198.171514214 Force two-norm initial, final = 4.06415e-07 6.02797e-12 Force max component initial, final = 3.81656e-07 3.16497e-12 Final line search alpha, max atom move = 1 3.16497e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8736 | 5.8736 | 5.8736 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17764 | 0.17764 | 0.17764 | 0.0 | 2.82 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.2507 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159171 -198.17151 -198.17151 2.9383623e-05 0.00013344274 2.4713042e-05 -7.0004909e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159171 -198.17151 -198.17151 2.9383623e-05 0.00013344274 2.4713042e-05 -7.0004909e-05 -198.17151 0 159200 -198.17151 -198.17151 5.8224655e-07 -4.0819043e-06 -8.2679638e-06 1.4096608e-05 -198.17151 0 159239 -198.17151 -198.17151 -1.6483259e-09 -4.3055922e-08 -4.4400743e-08 8.2511688e-08 -198.17151 0 Loop time of 1.12748 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171514182 -198.171514182 -198.171514182 Force two-norm initial, final = 5.06318e-07 2.50884e-09 Force max component initial, final = 4.28188e-07 6.50671e-10 Final line search alpha, max atom move = 0.5 3.25336e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044186 | 0.044186 | 0.044186 | 0.0 | 3.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Other | | 0.04701 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159239 -198.17151 -198.17151 2.9377547e-05 0.00013343262 2.4648571e-05 -6.9948549e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159239 -198.17151 -198.17151 2.9377547e-05 0.00013343262 2.4648571e-05 -6.9948549e-05 -198.17151 0 159300 -198.17151 -198.17151 9.3656421e-08 1.7592151e-07 1.7649326e-08 8.7398432e-08 -198.17151 0 159392 -198.17151 -198.17151 4.3695679e-10 2.3317843e-09 3.4507582e-10 -1.3659897e-09 -198.17151 0 Loop time of 2.54093 on 1 procs for 153 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 = -198.171514149 -198.171514149 -198.171514149 Force two-norm initial, final = 5.06169e-07 9.85477e-12 Force max component initial, final = 4.28155e-07 7.48217e-12 Final line search alpha, max atom move = 1 7.48217e-12 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3663 | 2.3663 | 2.3663 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077603 | 0.0077603 | 0.0077603 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Other | | 0.1665 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159392 -198.17151 -198.17151 2.9375491e-05 0.00013351188 2.4672308e-05 -7.0057715e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159392 -198.17151 -198.17151 2.9375491e-05 0.00013351188 2.4672308e-05 -7.0057715e-05 -198.17151 0 159400 -198.17151 -198.17151 -2.9522222e-08 1.4900318e-06 -1.4214808e-06 -1.5711773e-07 -198.17151 0 159404 -198.17151 -198.17151 -4.181743e-08 -1.2038961e-06 -1.2283794e-06 2.3068232e-06 -198.17151 0 Loop time of 0.210944 on 1 procs for 12 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 = -198.171514117 -198.171514117 -198.171514117 Force two-norm initial, final = 5.06561e-07 1.66883e-08 Force max component initial, final = 4.2841e-07 7.40208e-09 Final line search alpha, max atom move = 1 7.40208e-09 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20839 | 0.20839 | 0.20839 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.02 Other | | 0.001856 | | | 0.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159404 -198.17151 -198.17151 2.9329065e-05 0.00013233947 2.3422519e-05 -6.7774792e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159404 -198.17151 -198.17151 2.9329065e-05 0.00013233947 2.3422519e-05 -6.7774792e-05 -198.17151 0 159413 -198.17151 -198.17151 -6.5156523e-09 -3.912651e-06 -4.1821939e-06 8.0752979e-06 -198.17151 0 Loop time of 0.165296 on 1 procs for 9 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 = -198.171514085 -198.171514085 -198.171514085 Force two-norm initial, final = 4.99734e-07 4.25319e-08 Force max component initial, final = 4.24648e-07 2.59118e-08 Final line search alpha, max atom move = 1 2.59118e-08 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.143 | 0.143 | 0.143 | 0.0 | 86.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Other | | 0.0218 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159413 -198.17151 -198.17151 2.9360245e-05 0.00012966464 2.0447673e-05 -6.2031574e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159413 -198.17151 -198.17151 2.9360245e-05 0.00012966464 2.0447673e-05 -6.2031574e-05 -198.17151 0 159500 -198.17151 -198.17151 1.8038937e-09 3.4553819e-10 1.5430555e-09 3.5230874e-09 -198.17151 0 159600 -198.17151 -198.17151 1.015404e-09 2.7550416e-09 4.0013405e-09 -3.7101702e-09 -198.17151 0 159641 -198.17151 -198.17151 9.1470248e-10 1.3545414e-09 9.8466989e-10 4.0489615e-10 -198.17151 0 Loop time of 3.78609 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171514053 -198.171514053 -198.171514053 Force two-norm initial, final = 4.83758e-07 6.46567e-12 Force max component initial, final = 4.16065e-07 4.34642e-12 Final line search alpha, max atom move = 1 4.34642e-12 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6041 | 3.6041 | 3.6041 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068576 | 0.068576 | 0.068576 | 0.0 | 1.81 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 Other | | 0.1129 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159641 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159641 -198.17151 -198.17151 2.9363515e-05 0.00013361246 2.4609848e-05 -7.0131769e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159641 -198.17151 -198.17151 2.9363515e-05 0.00013361246 2.4609848e-05 -7.0131769e-05 -198.17151 0 159644 -198.17151 -198.17151 -1.6137345e-05 -7.3043241e-05 0.00010641236 -8.1781158e-05 -198.17151 0 Loop time of 0.0466771 on 1 procs for 3 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 = -198.171514021 -198.171514021 -198.171514021 Force two-norm initial, final = 5.06909e-07 5.03282e-07 Force max component initial, final = 4.28732e-07 3.41453e-07 Final line search alpha, max atom move = 1 3.41453e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025547 | 0.025547 | 0.025547 | 0.0 | 54.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.02 Other | | 0.02093 | | | 44.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159644 -198.17151 -198.17151 1.3221116e-05 6.0601736e-05 0.0001310002 -0.00015193858 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159644 -198.17151 -198.17151 1.3221116e-05 6.0601736e-05 0.0001310002 -0.00015193858 -198.17151 0 159700 -198.17151 -198.17151 2.1072092e-05 2.87446e-05 1.3819004e-05 2.0652671e-05 -198.17151 0 159708 -198.17151 -198.17151 1.6241894e-05 1.9492838e-05 1.9376011e-05 9.856832e-06 -198.17151 0 Loop time of 1.0779 on 1 procs for 64 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513989 -198.171513989 -198.171513989 Force two-norm initial, final = 7.14366e-07 9.38056e-08 Force max component initial, final = 4.87537e-07 6.25481e-08 Final line search alpha, max atom move = 1 6.25481e-08 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96686 | 0.96686 | 0.96686 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031695 | 0.0031695 | 0.0031695 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Other | | 0.1077 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159708 -198.17151 -198.17151 4.5596196e-05 0.00015317166 4.3942784e-05 -6.032586e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159708 -198.17151 -198.17151 4.5596196e-05 0.00015317166 4.3942784e-05 -6.032586e-05 -198.17151 0 159800 -198.17151 -198.17151 -9.5789635e-08 -2.5587078e-07 2.1708549e-07 -2.4858361e-07 -198.17151 0 159862 -198.17151 -198.17151 5.069708e-08 6.3820215e-08 4.0511972e-08 4.7759051e-08 -198.17151 0 Loop time of 2.52205 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513956 -198.171513956 -198.171513956 Force two-norm initial, final = 5.61437e-07 2.88963e-10 Force max component initial, final = 4.91493e-07 2.04785e-10 Final line search alpha, max atom move = 1 2.04785e-10 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3111 | 2.3111 | 2.3111 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068697 | 0.068697 | 0.068697 | 0.0 | 2.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Other | | 0.1419 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 159862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159862 -198.17151 -198.17151 2.940089e-05 0.00013377653 2.4586293e-05 -7.0160155e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159862 -198.17151 -198.17151 2.940089e-05 0.00013377653 2.4586293e-05 -7.0160155e-05 -198.17151 0 159900 -198.17151 -198.17151 1.3129328e-08 -1.9489904e-07 -1.2931589e-07 3.6360291e-07 -198.17151 0 160000 -198.17151 -198.17151 9.3397558e-09 -2.6948897e-09 3.0474738e-08 2.3941925e-10 -198.17151 0 160067 -198.17151 -198.17151 2.5663475e-09 -1.62221e-09 4.6975384e-09 4.623714e-09 -198.17151 0 Loop time of 3.38932 on 1 procs for 205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513924 -198.171513924 -198.171513924 Force two-norm initial, final = 5.07385e-07 2.36784e-11 Force max component initial, final = 4.29259e-07 1.50733e-11 Final line search alpha, max atom move = 1 1.50733e-11 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.188 | 3.188 | 3.188 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0672 | 0.0672 | 0.0672 | 0.0 | 1.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Other | | 0.1336 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160067 -198.17151 -198.17151 2.9348572e-05 0.00013374493 2.4529444e-05 -7.0228658e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160067 -198.17151 -198.17151 2.9348572e-05 0.00013374493 2.4529444e-05 -7.0228658e-05 -198.17151 0 160100 -198.17151 -198.17151 2.9484657e-06 2.8405989e-06 2.923385e-06 3.0814131e-06 -198.17151 0 160200 -198.17151 -198.17151 -4.6865077e-08 -4.6067817e-08 -6.7773624e-08 -2.6753788e-08 -198.17151 0 160210 -198.17151 -198.17151 5.3410932e-11 8.1244743e-10 -5.9875779e-09 5.3353632e-09 -198.17151 0 Loop time of 2.37842 on 1 procs for 143 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 = -198.171513892 -198.171513892 -198.171513892 Force two-norm initial, final = 5.07368e-07 3.21693e-11 Force max component initial, final = 4.29157e-07 1.92128e-11 Final line search alpha, max atom move = 1 1.92128e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1529 | 2.1529 | 2.1529 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047982 | 0.047982 | 0.047982 | 0.0 | 2.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Other | | 0.1772 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160210 -198.17151 -198.17151 2.9341921e-05 0.0001337812 2.4497688e-05 -7.0253126e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160210 -198.17151 -198.17151 2.9341921e-05 0.0001337812 2.4497688e-05 -7.0253126e-05 -198.17151 0 160284 -198.17151 -198.17151 3.6001319e-08 -8.5329157e-08 -5.7298414e-08 2.5063153e-07 -198.17151 0 Loop time of 1.2256 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151386 -198.17151386 -198.17151386 Force two-norm initial, final = 5.07487e-07 2.47946e-09 Force max component initial, final = 4.29274e-07 8.0422e-10 Final line search alpha, max atom move = 0.5 4.0211e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1082 | 1.1082 | 1.1082 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Other | | 0.09318 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160284 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160284 -198.17151 -198.17151 2.9373706e-05 0.00013372897 2.4425358e-05 -7.0033209e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160284 -198.17151 -198.17151 2.9373706e-05 0.00013372897 2.4425358e-05 -7.0033209e-05 -198.17151 0 160300 -198.17151 -198.17151 -2.9535488e-05 -2.9493467e-05 -2.9239764e-05 -2.9873234e-05 -198.17151 0 160377 -198.17151 -198.17151 -4.9273197e-08 -4.185233e-07 -1.7323084e-07 4.4393455e-07 -198.17151 0 Loop time of 1.52907 on 1 procs for 93 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513828 -198.171513828 -198.171513828 Force two-norm initial, final = 5.06999e-07 2.38013e-09 Force max component initial, final = 4.29106e-07 1.42449e-09 Final line search alpha, max atom move = 1 1.42449e-09 Iterations, force evaluations = 93 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 1.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Other | | 0.09175 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160377 -198.17151 -198.17151 2.9284285e-05 0.00013342957 2.4288376e-05 -6.9865088e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160377 -198.17151 -198.17151 2.9284285e-05 0.00013342957 2.4288376e-05 -6.9865088e-05 -198.17151 0 160400 -198.17151 -198.17151 6.2014966e-07 -4.160664e-06 -3.0747541e-06 9.0958671e-06 -198.17151 0 160494 -198.17151 -198.17151 3.9674916e-09 1.8240106e-09 4.1380273e-09 5.9404369e-09 -198.17151 0 Loop time of 1.94517 on 1 procs for 117 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 = -198.171513796 -198.171513796 -198.171513796 Force two-norm initial, final = 5.0587e-07 2.53552e-11 Force max component initial, final = 4.28145e-07 1.90615e-11 Final line search alpha, max atom move = 1 1.90615e-11 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8029 | 1.8029 | 1.8029 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005836 | 0.005836 | 0.005836 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Other | | 0.1362 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160494 -198.17151 -198.17151 2.9333385e-05 0.00013388383 2.4444708e-05 -7.0328383e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160494 -198.17151 -198.17151 2.9333385e-05 0.00013388383 2.4444708e-05 -7.0328383e-05 -198.17151 0 160500 -198.17151 -198.17151 8.5078135e-06 7.831255e-06 9.2621028e-06 8.4300828e-06 -198.17151 0 160531 -198.17151 -198.17151 9.7451468e-10 1.0542724e-07 3.1740433e-08 -1.3424413e-07 -198.17151 0 Loop time of 0.615404 on 1 procs for 37 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 = -198.171513764 -198.171513764 -198.171513764 Force two-norm initial, final = 5.07847e-07 4.84001e-09 Force max component initial, final = 4.29603e-07 1.98777e-09 Final line search alpha, max atom move = 0.5 9.93884e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57105 | 0.57105 | 0.57105 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Other | | 0.04242 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160531 -198.17151 -198.17151 2.9326254e-05 0.00013402127 2.445129e-05 -7.0493803e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160531 -198.17151 -198.17151 2.9326254e-05 0.00013402127 2.445129e-05 -7.0493803e-05 -198.17151 0 160600 -198.17151 -198.17151 4.8111595e-07 5.7359944e-07 5.6635864e-07 3.0338976e-07 -198.17151 0 160655 -198.17151 -198.17151 1.8448878e-09 -7.655921e-09 -4.9166447e-09 1.8107229e-08 -198.17151 0 Loop time of 2.05111 on 1 procs for 124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513732 -198.171513732 -198.171513732 Force two-norm initial, final = 5.08482e-07 6.55303e-11 Force max component initial, final = 4.30044e-07 5.8102e-11 Final line search alpha, max atom move = 1 5.8102e-11 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067319 | 0.067319 | 0.067319 | 0.0 | 3.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Other | | 0.1129 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160655 -198.17151 -198.17151 2.9322972e-05 0.00013394206 2.4393574e-05 -7.0366717e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160655 -198.17151 -198.17151 2.9322972e-05 0.00013394206 2.4393574e-05 -7.0366717e-05 -198.17151 0 160700 -198.17151 -198.17151 4.6074757e-08 3.9832138e-06 -3.0489251e-06 -7.960644e-07 -198.17151 0 160787 -198.17151 -198.17151 -9.802149e-10 -3.5957567e-10 -2.1375479e-09 -4.4352116e-10 -198.17151 0 Loop time of 2.18797 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715137 -198.1715137 -198.1715137 Force two-norm initial, final = 5.08035e-07 9.45712e-12 Force max component initial, final = 4.2979e-07 6.85891e-12 Final line search alpha, max atom move = 1 6.85891e-12 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0098 | 2.0098 | 2.0098 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063638 | 0.063638 | 0.063638 | 0.0 | 2.91 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Other | | 0.1143 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160787 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160787 -198.17151 -198.17151 2.9315989e-05 0.00013398322 2.4375312e-05 -7.041057e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160787 -198.17151 -198.17151 2.9315989e-05 0.00013398322 2.4375312e-05 -7.041057e-05 -198.17151 0 160800 -198.17151 -198.17151 -1.4943659e-08 -6.2921902e-07 -1.3043275e-06 1.8887156e-06 -198.17151 0 160859 -198.17151 -198.17151 7.9003076e-07 1.1950314e-06 1.1428398e-06 3.2221057e-08 -198.17151 0 Loop time of 1.17516 on 1 procs for 72 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513668 -198.171513668 -198.171513668 Force two-norm initial, final = 5.08201e-07 8.09241e-09 Force max component initial, final = 4.29922e-07 3.83459e-09 Final line search alpha, max atom move = 1 3.83459e-09 Iterations, force evaluations = 72 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056594 | 0.056594 | 0.056594 | 0.0 | 4.82 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Other | | 0.05165 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 160859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160859 -198.17151 -198.17151 3.0102863e-05 0.00013521248 2.5499282e-05 -7.0403176e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160859 -198.17151 -198.17151 3.0102863e-05 0.00013521248 2.5499282e-05 -7.0403176e-05 -198.17151 0 160900 -198.17151 -198.17151 -1.9522828e-06 -3.9819449e-06 -3.7106174e-06 1.8357139e-06 -198.17151 0 161000 -198.17151 -198.17151 1.3729805e-09 6.0319752e-10 3.2081988e-09 3.0754511e-10 -198.17151 0 161074 -198.17151 -198.17151 3.4125187e-09 2.1193714e-09 1.0201496e-09 7.098035e-09 -198.17151 0 Loop time of 3.57368 on 1 procs for 215 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 = -198.171513636 -198.171513636 -198.171513636 Force two-norm initial, final = 5.12131e-07 2.41524e-11 Force max component initial, final = 4.33866e-07 2.2776e-11 Final line search alpha, max atom move = 1 2.2776e-11 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2438 | 3.2438 | 3.2438 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 1.33 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.01 Other | | 0.2819 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161074 -198.17151 -198.17151 2.9312095e-05 0.00013405346 2.4336424e-05 -7.0453596e-05 -198.17151 0 Loop time of 1.19209e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161074 -198.17151 -198.17151 2.9312095e-05 0.00013405346 2.4336424e-05 -7.0453596e-05 -198.17151 0 161100 -198.17151 -198.17151 -4.3415498e-08 -1.2042753e-06 -7.7425952e-06 8.816624e-06 -198.17151 0 161200 -198.17151 -198.17151 -1.5850194e-09 -4.6827776e-08 3.404359e-08 8.0291275e-09 -198.17151 0 161226 -198.17151 -198.17151 8.7623298e-10 4.4420038e-09 -1.7985183e-09 -1.4786533e-11 -198.17151 0 Loop time of 2.50019 on 1 procs for 152 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513604 -198.171513604 -198.171513604 Force two-norm initial, final = 5.08435e-07 3.33466e-11 Force max component initial, final = 4.30147e-07 1.42534e-11 Final line search alpha, max atom move = 1 1.42534e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2895 | 2.2895 | 2.2895 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 1.12 Output | 0.020468 | 0.020468 | 0.020468 | 0.0 | 0.82 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Other | | 0.1619 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161226 -198.17151 -198.17151 2.9305407e-05 0.00013408958 2.4312579e-05 -7.0485943e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161226 -198.17151 -198.17151 2.9305407e-05 0.00013408958 2.4312579e-05 -7.0485943e-05 -198.17151 0 161300 -198.17151 -198.17151 -6.0401592e-07 3.479473e-07 3.6644825e-07 -2.5264433e-06 -198.17151 0 161400 -198.17151 -198.17151 -5.8012043e-08 -1.0910319e-07 -7.1482362e-08 6.5494231e-09 -198.17151 0 161500 -198.17151 -198.17151 -1.9016949e-07 -6.6288765e-07 -4.3416764e-07 5.2654681e-07 -198.17151 0 161523 -198.17151 -198.17151 2.0682948e-08 4.8842723e-08 -4.0092638e-08 5.3298761e-08 -198.17151 0 Loop time of 4.87554 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513572 -198.171513572 -198.171513572 Force two-norm initial, final = 5.08566e-07 1.22416e-09 Force max component initial, final = 4.30263e-07 3.27644e-10 Final line search alpha, max atom move = 1 3.27644e-10 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5412 | 4.5412 | 4.5412 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055577 | 0.055577 | 0.055577 | 0.0 | 1.14 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Other | | 0.278 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161523 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161523 -198.17151 -198.17151 2.9321068e-05 0.00013416787 2.4253256e-05 -7.0457922e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161523 -198.17151 -198.17151 2.9321068e-05 0.00013416787 2.4253256e-05 -7.0457922e-05 -198.17151 0 161600 -198.17151 -198.17151 -1.8537363e-07 -3.836975e-07 -5.0337441e-07 3.3095103e-07 -198.17151 0 161700 -198.17151 -198.17151 1.0534152e-06 6.7565685e-07 2.8763297e-07 2.1969558e-06 -198.17151 0 161737 -198.17151 -198.17151 5.9948003e-08 2.9725243e-08 6.6408106e-08 8.3710661e-08 -198.17151 0 Loop time of 3.50683 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151354 -198.17151354 -198.17151354 Force two-norm initial, final = 5.08705e-07 4.47389e-10 Force max component initial, final = 4.30514e-07 2.68609e-10 Final line search alpha, max atom move = 1 2.68609e-10 Iterations, force evaluations = 214 427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2465 | 3.2465 | 3.2465 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051473 | 0.051473 | 0.051473 | 0.0 | 1.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.2083 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161737 -198.17151 -198.17151 2.9356177e-05 0.00013418263 2.4338701e-05 -7.0452799e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161737 -198.17151 -198.17151 2.9356177e-05 0.00013418263 2.4338701e-05 -7.0452799e-05 -198.17151 0 161763 -198.17151 -198.17151 -4.3856995e-08 -1.9331511e-06 8.6950321e-08 1.7146298e-06 -198.17151 0 Loop time of 0.425119 on 1 procs for 26 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513508 -198.171513508 -198.171513508 Force two-norm initial, final = 5.08807e-07 1.08685e-08 Force max component initial, final = 4.30562e-07 6.20305e-09 Final line search alpha, max atom move = 1 6.20305e-09 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41974 | 0.41974 | 0.41974 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.01 Other | | 0.004009 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161763 -198.17151 -198.17151 2.9248244e-05 0.00013225361 2.433825e-05 -6.8847123e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161763 -198.17151 -198.17151 2.9248244e-05 0.00013225361 2.433825e-05 -6.8847123e-05 -198.17151 0 161800 -198.17151 -198.17151 -2.0372812e-07 -2.8544632e-06 2.6298321e-06 -3.8655325e-07 -198.17151 0 161900 -198.17151 -198.17151 8.2265113e-10 1.0199561e-09 4.7633058e-09 -3.3153085e-09 -198.17151 0 161964 -198.17151 -198.17151 1.0588398e-08 1.6272741e-08 1.1645467e-09 1.4327905e-08 -198.17151 0 Loop time of 3.33002 on 1 procs for 201 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513476 -198.171513476 -198.171513476 Force two-norm initial, final = 5.01311e-07 6.97685e-11 Force max component initial, final = 4.24372e-07 5.22156e-11 Final line search alpha, max atom move = 1 5.22156e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0762 | 3.0762 | 3.0762 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063145 | 0.063145 | 0.063145 | 0.0 | 1.90 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.01 Other | | 0.1902 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 161964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161964 -198.17151 -198.17151 2.9298541e-05 0.00013423691 2.4231413e-05 -7.05727e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161964 -198.17151 -198.17151 2.9298541e-05 0.00013423691 2.4231413e-05 -7.05727e-05 -198.17151 0 162000 -198.17151 -198.17151 1.0347879e-07 -2.1409811e-07 2.3070849e-07 2.93826e-07 -198.17151 0 162100 -198.17151 -198.17151 -2.1119825e-11 2.0113748e-08 1.0448386e-08 -3.0625494e-08 -198.17151 0 162200 -198.17151 -198.17151 1.6663951e-09 2.7728715e-09 4.731552e-09 -2.5052381e-09 -198.17151 0 162230 -198.17151 -198.17151 2.8616535e-09 -5.8515657e-10 4.2117525e-09 4.9583645e-09 -198.17151 0 Loop time of 4.35739 on 1 procs for 266 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513444 -198.171513444 -198.171513444 Force two-norm initial, final = 5.09053e-07 2.50531e-11 Force max component initial, final = 4.30736e-07 1.59103e-11 Final line search alpha, max atom move = 1 1.59103e-11 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0579 | 4.0579 | 4.0579 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094769 | 0.094769 | 0.094769 | 0.0 | 2.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.01 Other | | 0.204 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 162230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162230 -198.17151 -198.17151 2.9286667e-05 0.00013425386 2.4213484e-05 -7.0607344e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162230 -198.17151 -198.17151 2.9286667e-05 0.00013425386 2.4213484e-05 -7.0607344e-05 -198.17151 0 162300 -198.17151 -198.17151 -9.6204115e-07 -9.559315e-07 -9.2472198e-07 -1.00547e-06 -198.17151 0 162400 -198.17151 -198.17151 2.2956857e-09 1.0093507e-09 4.7410474e-09 1.1366591e-09 -198.17151 0 162500 -198.17151 -198.17151 2.1881171e-09 1.2395065e-09 1.3005036e-09 4.0243412e-09 -198.17151 0 162537 -198.17151 -198.17151 -2.6408403e-09 -1.8206992e-09 -1.6521674e-09 -4.4496543e-09 -198.17151 0 Loop time of 5.00921 on 1 procs for 307 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 = -198.171513412 -198.171513412 -198.171513412 Force two-norm initial, final = 5.09141e-07 1.69513e-11 Force max component initial, final = 4.3079e-07 1.42779e-11 Final line search alpha, max atom move = 1 1.42779e-11 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5799 | 4.5799 | 4.5799 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 2.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.01 Other | | 0.3114 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 162537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162537 -198.17151 -198.17151 2.9276977e-05 0.00013428643 2.4186531e-05 -7.0642036e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162537 -198.17151 -198.17151 2.9276977e-05 0.00013428643 2.4186531e-05 -7.0642036e-05 -198.17151 0 162600 -198.17151 -198.17151 -5.5269888e-07 -5.5265984e-07 -5.2764442e-07 -5.7779237e-07 -198.17151 0 162700 -198.17151 -198.17151 2.5442549e-08 3.7165569e-08 9.5282031e-09 2.9633875e-08 -198.17151 0 162730 -198.17151 -198.17151 3.5356591e-10 4.3245355e-10 4.749227e-11 5.8075192e-10 -198.17151 0 Loop time of 3.17871 on 1 procs for 193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151338 -198.17151338 -198.17151338 Force two-norm initial, final = 5.09265e-07 4.51506e-12 Force max component initial, final = 4.30895e-07 1.8635e-12 Final line search alpha, max atom move = 1 1.8635e-12 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9841 | 2.9841 | 2.9841 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050234 | 0.050234 | 0.050234 | 0.0 | 1.58 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.01 Other | | 0.144 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 162730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162730 -198.17151 -198.17151 2.9275839e-05 0.00013432263 2.416713e-05 -7.0662245e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162730 -198.17151 -198.17151 2.9275839e-05 0.00013432263 2.416713e-05 -7.0662245e-05 -198.17151 0 162800 -198.17151 -198.17151 1.2489257e-06 1.0195063e-06 1.4668157e-06 1.260455e-06 -198.17151 0 162900 -198.17151 -198.17151 -8.717267e-10 2.482761e-08 -3.205193e-09 -2.4237597e-08 -198.17151 0 163000 -198.17151 -198.17151 3.5650605e-10 1.6428257e-09 -9.0965797e-10 3.3635042e-10 -198.17151 0 163082 -198.17151 -198.17151 4.9012254e-11 8.3141713e-11 1.3621969e-10 -7.2324639e-11 -198.17151 0 Loop time of 5.80952 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513348 -198.171513348 -198.171513348 Force two-norm initial, final = 5.09383e-07 9.06684e-13 Force max component initial, final = 4.31011e-07 4.37098e-13 Final line search alpha, max atom move = 1 4.37098e-13 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3249 | 5.3249 | 5.3249 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05834 | 0.05834 | 0.05834 | 0.0 | 1.00 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.01 Other | | 0.4254 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163082 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163082 -198.17151 -198.17151 2.9271368e-05 0.00013435608 2.4146275e-05 -7.0688248e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163082 -198.17151 -198.17151 2.9271368e-05 0.00013435608 2.4146275e-05 -7.0688248e-05 -198.17151 0 163100 -198.17151 -198.17151 7.3947006e-08 1.6684847e-05 -1.5637102e-05 -8.2590453e-07 -198.17151 0 163200 -198.17151 -198.17151 -3.62051e-09 -1.5341995e-08 6.5899903e-09 -2.1095257e-09 -198.17151 0 163300 -198.17151 -198.17151 -1.7672608e-09 -4.7844782e-10 -2.9604301e-09 -1.8629046e-09 -198.17151 0 163324 -198.17151 -198.17151 -7.6793558e-10 -2.4797498e-09 -2.6721019e-09 2.8480449e-09 -198.17151 0 Loop time of 3.99583 on 1 procs for 242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513316 -198.171513316 -198.171513316 Force two-norm initial, final = 5.09501e-07 1.517e-11 Force max component initial, final = 4.31118e-07 9.13873e-12 Final line search alpha, max atom move = 1 9.13873e-12 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6852 | 3.6852 | 3.6852 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 2.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.01 Other | | 0.196 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163324 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163324 -198.17151 -198.17151 2.9266471e-05 0.00013438746 2.4122458e-05 -7.0710505e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163324 -198.17151 -198.17151 2.9266471e-05 0.00013438746 2.4122458e-05 -7.0710505e-05 -198.17151 0 163400 -198.17151 -198.17151 9.4235332e-07 -1.7215119e-06 3.9455595e-06 6.0301239e-07 -198.17151 0 163500 -198.17151 -198.17151 -1.0118611e-08 -5.4907588e-09 -1.655902e-08 -8.3060535e-09 -198.17151 0 163600 -198.17151 -198.17151 2.7351408e-09 -3.422699e-09 6.50169e-09 5.1264313e-09 -198.17151 0 163674 -198.17151 -198.17151 6.7910668e-10 -1.4060428e-10 3.1132067e-10 1.8666036e-09 -198.17151 0 Loop time of 5.68585 on 1 procs for 350 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 = -198.171513284 -198.171513284 -198.171513284 Force two-norm initial, final = 5.09607e-07 6.18065e-12 Force max component initial, final = 4.31219e-07 5.98951e-12 Final line search alpha, max atom move = 1 5.98951e-12 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1626 | 5.1626 | 5.1626 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17187 | 0.17187 | 0.17187 | 0.0 | 3.02 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.37 Other | | 0.3303 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163674 -198.17151 -198.17151 2.9263745e-05 0.00013442362 2.4104389e-05 -7.0736775e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163674 -198.17151 -198.17151 2.9263745e-05 0.00013442362 2.4104389e-05 -7.0736775e-05 -198.17151 0 163700 -198.17151 -198.17151 -1.6528249e-06 -1.6188771e-06 -1.6050799e-06 -1.7345176e-06 -198.17151 0 163711 -198.17151 -198.17151 -2.0891642e-09 -8.5896333e-08 1.0360603e-07 -2.3977185e-08 -198.17151 0 Loop time of 0.608569 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513252 -198.171513252 -198.171513252 Force two-norm initial, final = 5.09734e-07 4.83508e-09 Force max component initial, final = 4.31335e-07 1.98863e-09 Final line search alpha, max atom move = 0.5 9.94317e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58051 | 0.58051 | 0.58051 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022207 | 0.022207 | 0.022207 | 0.0 | 3.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Other | | 0.005714 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163711 -198.17151 -198.17151 2.9256842e-05 0.00013437174 2.4186669e-05 -7.078788e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163711 -198.17151 -198.17151 2.9256842e-05 0.00013437174 2.4186669e-05 -7.078788e-05 -198.17151 0 163759 -198.17151 -198.17151 -1.7547977e-07 1.4204344e-06 2.8605539e-07 -2.2329291e-06 -198.17151 0 Loop time of 0.79381 on 1 procs for 48 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 = -198.17151322 -198.17151322 -198.17151322 Force two-norm initial, final = 5.09731e-07 1.33847e-08 Force max component initial, final = 4.31169e-07 7.16497e-09 Final line search alpha, max atom move = 1 7.16497e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74737 | 0.74737 | 0.74737 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Other | | 0.04399 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163759 -198.17151 -198.17151 2.9079284e-05 0.00013591191 2.4348068e-05 -7.3022125e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163759 -198.17151 -198.17151 2.9079284e-05 0.00013591191 2.4348068e-05 -7.3022125e-05 -198.17151 0 163800 -198.17151 -198.17151 -7.6312896e-09 -6.9016388e-08 5.9604831e-08 -1.3482312e-08 -198.17151 0 163832 -198.17151 -198.17151 -5.9737972e-10 -1.2400088e-07 1.1835142e-07 3.8573215e-09 -198.17151 0 Loop time of 1.19329 on 1 procs for 73 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513189 -198.171513189 -198.171513189 Force two-norm initial, final = 5.17288e-07 7.30254e-10 Force max component initial, final = 4.36111e-07 3.97891e-10 Final line search alpha, max atom move = 0.5 1.98945e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 92.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064681 | 0.064681 | 0.064681 | 0.0 | 5.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Other | | 0.02752 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163832 -198.17151 -198.17151 2.9250048e-05 0.00013440137 2.415934e-05 -7.0810569e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163832 -198.17151 -198.17151 2.9250048e-05 0.00013440137 2.415934e-05 -7.0810569e-05 -198.17151 0 163899 -198.17151 -198.17151 -1.2523056e-08 5.7553088e-08 -8.8773372e-08 -6.3488846e-09 -198.17151 0 Loop time of 1.09863 on 1 procs for 67 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513157 -198.171513157 -198.171513157 Force two-norm initial, final = 5.09863e-07 2.36936e-09 Force max component initial, final = 4.31264e-07 6.50336e-10 Final line search alpha, max atom move = 0.5 3.25168e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Other | | 0.06304 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 163899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163899 -198.17151 -198.17151 2.9233966e-05 0.0001346168 2.3931176e-05 -7.0846081e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163899 -198.17151 -198.17151 2.9233966e-05 0.0001346168 2.3931176e-05 -7.0846081e-05 -198.17151 0 163900 -198.17151 -198.17151 -2.3435739e-05 -1.4584528e-05 -3.7529223e-05 -1.8193466e-05 -198.17151 0 164000 -198.17151 -198.17151 1.0084514e-09 -2.6420769e-08 3.3946285e-08 -4.5001615e-09 -198.17151 0 164083 -198.17151 -198.17151 -1.5106963e-09 -1.984283e-09 -1.6213857e-09 -9.2642011e-10 -198.17151 0 Loop time of 3.02829 on 1 procs for 184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513125 -198.171513125 -198.171513125 Force two-norm initial, final = 5.10338e-07 1.17405e-11 Force max component initial, final = 4.31955e-07 6.36712e-12 Final line search alpha, max atom move = 1 6.36712e-12 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8559 | 2.8559 | 2.8559 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045786 | 0.045786 | 0.045786 | 0.0 | 1.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Other | | 0.1262 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164083 -198.17151 -198.17151 2.9240843e-05 0.00013459111 2.3997304e-05 -7.086588e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164083 -198.17151 -198.17151 2.9240843e-05 0.00013459111 2.3997304e-05 -7.086588e-05 -198.17151 0 164100 -198.17151 -198.17151 -3.7005889e-07 -5.6674954e-07 -4.0689348e-07 -1.3653364e-07 -198.17151 0 164200 -198.17151 -198.17151 6.5368601e-09 2.0535469e-08 1.6217127e-08 -1.7142015e-08 -198.17151 0 164257 -198.17151 -198.17151 1.6036842e-08 1.3426288e-08 1.0702467e-08 2.3981771e-08 -198.17151 0 Loop time of 2.86742 on 1 procs for 174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513093 -198.171513093 -198.171513093 Force two-norm initial, final = 5.10324e-07 9.52273e-11 Force max component initial, final = 4.31873e-07 7.69521e-11 Final line search alpha, max atom move = 1 7.69521e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7175 | 2.7175 | 2.7175 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0453 | 0.0453 | 0.0453 | 0.0 | 1.58 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 Other | | 0.1042 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164257 -198.17151 -198.17151 2.9254217e-05 0.00013464037 2.3988576e-05 -7.08663e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164257 -198.17151 -198.17151 2.9254217e-05 0.00013464037 2.3988576e-05 -7.08663e-05 -198.17151 0 164300 -198.17151 -198.17151 -1.0331717e-06 -2.9947648e-06 -3.3950365e-06 3.2902861e-06 -198.17151 0 164400 -198.17151 -198.17151 2.5518193e-09 4.1279458e-09 2.8556992e-10 3.2419423e-09 -198.17151 0 164417 -198.17151 -198.17151 -2.2582349e-09 -3.6632382e-09 -1.800044e-09 -1.3114224e-09 -198.17151 0 Loop time of 2.63192 on 1 procs for 160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171513061 -198.171513061 -198.171513061 Force two-norm initial, final = 5.10455e-07 2.05561e-11 Force max component initial, final = 4.32031e-07 1.17545e-11 Final line search alpha, max atom move = 1 1.17545e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4482 | 2.4482 | 2.4482 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040511 | 0.040511 | 0.040511 | 0.0 | 1.54 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Other | | 0.1429 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164417 -198.17151 -198.17151 2.9231757e-05 0.00013465709 2.3955049e-05 -7.0916864e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164417 -198.17151 -198.17151 2.9231757e-05 0.00013465709 2.3955049e-05 -7.0916864e-05 -198.17151 0 164492 -198.17151 -198.17151 -1.2196782e-08 1.3450881e-07 -7.2487831e-08 -9.8611328e-08 -198.17151 0 Loop time of 1.2459 on 1 procs for 75 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171513029 -198.171513029 -198.171513029 Force two-norm initial, final = 5.10557e-07 1.98687e-09 Force max component initial, final = 4.32084e-07 5.97209e-10 Final line search alpha, max atom move = 0.5 2.98605e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036886 | 0.0036886 | 0.0036886 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Other | | 0.07267 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164492 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164492 -198.17151 -198.17151 2.9217686e-05 0.00013482917 2.38633e-05 -7.1039408e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164492 -198.17151 -198.17151 2.9217686e-05 0.00013482917 2.38633e-05 -7.1039408e-05 -198.17151 0 164500 -198.17151 -198.17151 -3.5483911e-07 4.153965e-05 -2.3680147e-05 -1.892402e-05 -198.17151 0 164568 -198.17151 -198.17151 5.0915062e-09 -5.927048e-08 1.0982134e-07 -3.5276339e-08 -198.17151 0 Loop time of 1.26762 on 1 procs for 76 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512998 -198.171512998 -198.171512998 Force two-norm initial, final = 5.10935e-07 1.51878e-09 Force max component initial, final = 4.32636e-07 4.33001e-10 Final line search alpha, max atom move = 0.5 2.16501e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Other | | 0.07287 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164568 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164568 -198.17151 -198.17151 2.9230819e-05 0.0001346692 2.4024604e-05 -7.1001352e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164568 -198.17151 -198.17151 2.9230819e-05 0.0001346692 2.4024604e-05 -7.1001352e-05 -198.17151 0 164600 -198.17151 -198.17151 1.0135636e-08 1.3817184e-08 7.4103165e-09 9.1794068e-09 -198.17151 0 164644 -198.17151 -198.17151 3.1221557e-09 2.0724282e-07 -3.0859847e-07 1.1072211e-07 -198.17151 0 Loop time of 1.25947 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512966 -198.171512966 -198.171512966 Force two-norm initial, final = 5.10798e-07 1.75483e-09 Force max component initial, final = 4.32123e-07 9.90223e-10 Final line search alpha, max atom move = 0.5 4.95111e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 1.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Other | | 0.1093 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164644 -198.17151 -198.17151 2.9224724e-05 0.00013496964 2.3585122e-05 -7.0880584e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164644 -198.17151 -198.17151 2.9224724e-05 0.00013496964 2.3585122e-05 -7.0880584e-05 -198.17151 0 164700 -198.17151 -198.17151 -4.0410826e-07 8.15843e-08 -3.488434e-08 -1.2590247e-06 -198.17151 0 164792 -198.17151 -198.17151 7.6489896e-09 9.1916306e-09 8.9441165e-09 4.8112216e-09 -198.17151 0 Loop time of 2.43979 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512934 -198.171512934 -198.171512934 Force two-norm initial, final = 5.1108e-07 4.39922e-11 Force max component initial, final = 4.33087e-07 2.94939e-11 Final line search alpha, max atom move = 1 2.94939e-11 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2584 | 2.2584 | 2.2584 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06848 | 0.06848 | 0.06848 | 0.0 | 2.81 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.1126 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164792 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164792 -198.17151 -198.17151 2.9225103e-05 0.00013480542 2.3881665e-05 -7.1011779e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164792 -198.17151 -198.17151 2.9225103e-05 0.00013480542 2.3881665e-05 -7.1011779e-05 -198.17151 0 164800 -198.17151 -198.17151 -2.8183372e-07 2.8739696e-05 -1.9755119e-05 -9.8300782e-06 -198.17151 0 164900 -198.17151 -198.17151 -2.1917203e-08 -2.7252523e-08 -2.129551e-10 -3.8286131e-08 -198.17151 0 164938 -198.17151 -198.17151 -9.7973854e-09 -1.8284775e-08 -1.5609757e-08 4.5023751e-09 -198.17151 0 Loop time of 2.41147 on 1 procs for 146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512902 -198.171512902 -198.171512902 Force two-norm initial, final = 5.11061e-07 9.58998e-11 Force max component initial, final = 4.3256e-07 5.86717e-11 Final line search alpha, max atom move = 1 5.86717e-11 Iterations, force evaluations = 146 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2063 | 2.2063 | 2.2063 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047976 | 0.047976 | 0.047976 | 0.0 | 1.99 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Other | | 0.1568 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 164938 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164938 -198.17151 -198.17151 2.9203485e-05 0.0001348118 2.3836043e-05 -7.1037389e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164938 -198.17151 -198.17151 2.9203485e-05 0.0001348118 2.3836043e-05 -7.1037389e-05 -198.17151 0 165000 -198.17151 -198.17151 2.0010076e-06 3.7812353e-06 8.9657799e-07 1.3252095e-06 -198.17151 0 165100 -198.17151 -198.17151 -1.3089574e-07 -7.3172242e-08 1.1724332e-09 -3.2068741e-07 -198.17151 0 165200 -198.17151 -198.17151 1.1057308e-07 -7.8883365e-07 7.1906223e-07 4.0149065e-07 -198.17151 0 165300 -198.17151 -198.17151 -2.4664877e-08 2.0534347e-07 -2.8252762e-07 3.1895226e-09 -198.17151 0 165400 -198.17151 -198.17151 -1.0507462e-08 -3.6010893e-08 -3.6464001e-08 4.0952509e-08 -198.17151 0 165452 -198.17151 -198.17151 -7.6750579e-09 -1.0922044e-08 -1.7047488e-08 4.9443584e-09 -198.17151 0 Loop time of 8.46385 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151287 -198.17151287 -198.17151287 Force two-norm initial, final = 5.11094e-07 6.81894e-11 Force max component initial, final = 4.32581e-07 5.47015e-11 Final line search alpha, max atom move = 1 5.47015e-11 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.722 | 7.722 | 7.722 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16412 | 0.16412 | 0.16412 | 0.0 | 1.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.01 Other | | 0.5765 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165452 -198.17151 -198.17151 2.9201484e-05 0.00013485304 2.3813606e-05 -7.1062191e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165452 -198.17151 -198.17151 2.9201484e-05 0.00013485304 2.3813606e-05 -7.1062191e-05 -198.17151 0 165500 -198.17151 -198.17151 4.2270798e-06 4.3472519e-06 4.1690913e-06 4.1648961e-06 -198.17151 0 165526 -198.17151 -198.17151 3.4742775e-09 -1.3464994e-07 -1.1170038e-07 2.5677316e-07 -198.17151 0 Loop time of 1.21981 on 1 procs for 74 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512839 -198.171512839 -198.171512839 Force two-norm initial, final = 5.1123e-07 2.61541e-09 Force max component initial, final = 4.32713e-07 8.23927e-10 Final line search alpha, max atom move = 0.5 4.11964e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.016457 | 0.016457 | 0.016457 | 0.0 | 1.35 Other | | 0.04808 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165526 -198.17151 -198.17151 2.9208476e-05 0.00013476317 2.3697941e-05 -7.0835681e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165526 -198.17151 -198.17151 2.9208476e-05 0.00013476317 2.3697941e-05 -7.0835681e-05 -198.17151 0 165600 -198.17151 -198.17151 -3.6552395e-07 -3.0509265e-07 -4.4258939e-07 -3.4888982e-07 -198.17151 0 165621 -198.17151 -198.17151 2.0273827e-08 1.1989591e-07 1.0280248e-07 -1.6187691e-07 -198.17151 0 Loop time of 1.57185 on 1 procs for 95 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512807 -198.171512807 -198.171512807 Force two-norm initial, final = 5.10615e-07 7.27172e-10 Force max component initial, final = 4.32425e-07 5.19427e-10 Final line search alpha, max atom move = 1 5.19427e-10 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047164 | 0.0047164 | 0.0047164 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Other | | 0.07589 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165621 -198.17151 -198.17151 2.9221111e-05 0.00013505156 2.3891343e-05 -7.1279566e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165621 -198.17151 -198.17151 2.9221111e-05 0.00013505156 2.3891343e-05 -7.1279566e-05 -198.17151 0 165699 -198.17151 -198.17151 -8.40181e-09 1.2447171e-07 9.8958919e-08 -2.4863606e-07 -198.17151 0 Loop time of 1.2979 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512775 -198.171512775 -198.171512775 Force two-norm initial, final = 5.12118e-07 1.75064e-09 Force max component initial, final = 4.3335e-07 7.97817e-10 Final line search alpha, max atom move = 1 7.97817e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2818 | 1.2818 | 1.2818 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039279 | 0.0039279 | 0.0039279 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Other | | 0.012 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165699 -198.17151 -198.17151 2.9188304e-05 0.00013509002 2.3866497e-05 -7.1391602e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165699 -198.17151 -198.17151 2.9188304e-05 0.00013509002 2.3866497e-05 -7.1391602e-05 -198.17151 0 165700 -198.17151 -198.17151 -2.3406334e-05 -1.4526408e-05 -3.7569145e-05 -1.8123449e-05 -198.17151 0 165800 -198.17151 -198.17151 6.8544934e-09 5.3062185e-09 9.5501284e-09 5.7071331e-09 -198.17151 0 165814 -198.17151 -198.17151 2.5627108e-09 1.9864478e-08 -3.1137268e-09 -9.0626187e-09 -198.17151 0 Loop time of 1.93023 on 1 procs for 115 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 = -198.171512743 -198.171512743 -198.171512743 Force two-norm initial, final = 5.123e-07 7.16714e-11 Force max component initial, final = 4.33473e-07 6.37406e-11 Final line search alpha, max atom move = 1 6.37406e-11 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8288 | 1.8288 | 1.8288 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 1.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Other | | 0.07496 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 165814 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165814 -198.17151 -198.17151 2.9195107e-05 0.00013501924 2.37434e-05 -7.1177315e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165814 -198.17151 -198.17151 2.9195107e-05 0.00013501924 2.37434e-05 -7.1177315e-05 -198.17151 0 165900 -198.17151 -198.17151 -8.1945385e-09 -6.7999332e-08 -5.9886192e-08 1.0330191e-07 -198.17151 0 166000 -198.17151 -198.17151 -1.3501207e-10 -1.8715729e-11 -2.6460689e-10 -1.2171359e-10 -198.17151 0 166076 -198.17151 -198.17151 3.4501331e-11 2.2262027e-09 -1.3339063e-09 -7.8879237e-10 -198.17151 0 Loop time of 4.27947 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512712 -198.171512712 -198.171512712 Force two-norm initial, final = 5.11815e-07 8.78711e-12 Force max component initial, final = 4.33246e-07 7.14338e-12 Final line search alpha, max atom move = 1 7.14338e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9853 | 3.9853 | 3.9853 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053724 | 0.053724 | 0.053724 | 0.0 | 1.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.01 Other | | 0.2398 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166076 -198.17151 -198.17151 2.9188459e-05 0.0001350355 2.3724167e-05 -7.1194289e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166076 -198.17151 -198.17151 2.9188459e-05 0.0001350355 2.3724167e-05 -7.1194289e-05 -198.17151 0 166100 -198.17151 -198.17151 -3.9513701e-09 6.5682594e-06 -7.5918302e-06 1.0117167e-06 -198.17151 0 166200 -198.17151 -198.17151 -2.8609185e-06 -3.6643702e-06 -3.6077414e-06 -1.3106441e-06 -198.17151 0 166300 -198.17151 -198.17151 -9.3002383e-07 -1.1736246e-06 -1.1057289e-06 -5.1071797e-07 -198.17151 0 166400 -198.17151 -198.17151 -1.9070856e-07 -3.0017383e-07 -2.8722255e-07 1.5270697e-08 -198.17151 0 166462 -198.17151 -198.17151 -2.1943365e-09 -4.0562545e-09 4.5023913e-10 -2.9769941e-09 -198.17151 0 Loop time of 6.28648 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151268 -198.17151268 -198.17151268 Force two-norm initial, final = 5.11874e-07 5.93199e-11 Force max component initial, final = 4.33298e-07 1.35984e-11 Final line search alpha, max atom move = 1 1.35984e-11 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9874 | 5.9874 | 5.9874 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 1.92 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.1773 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166462 -198.17151 -198.17151 2.9182063e-05 0.00013506304 2.3704866e-05 -7.1221721e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166462 -198.17151 -198.17151 2.9182063e-05 0.00013506304 2.3704866e-05 -7.1221721e-05 -198.17151 0 166500 -198.17151 -198.17151 2.0773644e-07 -1.4309894e-05 1.4932446e-05 6.5672717e-10 -198.17151 0 166573 -198.17151 -198.17151 -3.2826813e-09 -3.8160514e-09 -3.0408838e-09 -2.9911087e-09 -198.17151 0 Loop time of 1.83416 on 1 procs for 111 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 = -198.171512648 -198.171512648 -198.171512648 Force two-norm initial, final = 5.11979e-07 2.91072e-11 Force max component initial, final = 4.33387e-07 1.22448e-11 Final line search alpha, max atom move = 1 1.22448e-11 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7339 | 1.7339 | 1.7339 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042242 | 0.042242 | 0.042242 | 0.0 | 2.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Other | | 0.05775 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166573 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166573 -198.17151 -198.17151 2.9176813e-05 0.00013509713 2.3680369e-05 -7.1247063e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166573 -198.17151 -198.17151 2.9176813e-05 0.00013509713 2.3680369e-05 -7.1247063e-05 -198.17151 0 166600 -198.17151 -198.17151 -5.2586236e-08 -7.7259735e-08 -1.3390385e-07 5.3404873e-08 -198.17151 0 166700 -198.17151 -198.17151 -7.1481217e-09 6.4503895e-09 -8.7005548e-09 -1.91942e-08 -198.17151 0 166774 -198.17151 -198.17151 -4.4131655e-10 -6.7229614e-10 3.2373328e-11 -6.8402683e-10 -198.17151 0 Loop time of 3.29299 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512617 -198.171512617 -198.171512617 Force two-norm initial, final = 5.12097e-07 5.45636e-12 Force max component initial, final = 4.33496e-07 2.19489e-12 Final line search alpha, max atom move = 1 2.19489e-12 Iterations, force evaluations = 201 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0233 | 3.0233 | 3.0233 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06708 | 0.06708 | 0.06708 | 0.0 | 2.04 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.2021 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166774 -198.17151 -198.17151 2.9175535e-05 0.00013513417 2.3662419e-05 -7.1269982e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166774 -198.17151 -198.17151 2.9175535e-05 0.00013513417 2.3662419e-05 -7.1269982e-05 -198.17151 0 166799 -198.17151 -198.17151 -8.0593581e-07 -1.6372858e-06 4.326148e-08 -8.237831e-07 -198.17151 0 Loop time of 0.401363 on 1 procs for 25 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 = -198.171512585 -198.171512585 -198.171512585 Force two-norm initial, final = 5.12222e-07 9.55519e-09 Force max component initial, final = 4.33615e-07 5.25368e-09 Final line search alpha, max atom move = 1 5.25368e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37575 | 0.37575 | 0.37575 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 5.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Other | | 0.00392 | | | 0.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 166799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166799 -198.17151 -198.17151 2.8365891e-05 0.00013353144 2.3684611e-05 -7.2118374e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166799 -198.17151 -198.17151 2.8365891e-05 0.00013353144 2.3684611e-05 -7.2118374e-05 -198.17151 0 166800 -198.17151 -198.17151 -2.2943998e-05 -1.4586126e-05 -3.6975744e-05 -1.7270125e-05 -198.17151 0 166900 -198.17151 -198.17151 5.9784176e-07 9.9579184e-07 1.2473551e-06 -4.4962169e-07 -198.17151 0 167000 -198.17151 -198.17151 -2.6950471e-07 -9.4289001e-08 -1.9062442e-09 -7.1231888e-07 -198.17151 0 167100 -198.17151 -198.17151 -4.4645049e-08 -6.2046342e-08 -4.2619372e-08 -2.9269433e-08 -198.17151 0 167200 -198.17151 -198.17151 7.6219096e-11 -2.5659149e-10 2.1622585e-11 4.636262e-10 -198.17151 0 167300 -198.17151 -198.17151 2.2076841e-10 4.618079e-10 3.8293102e-10 -1.8243369e-10 -198.17151 0 167307 -198.17151 -198.17151 1.5538863e-10 1.7258641e-10 2.3338941e-10 6.0190068e-11 -198.17151 0 Loop time of 8.33772 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 = -198.171512553 -198.171512553 -198.171512553 Force two-norm initial, final = 5.09174e-07 1.35447e-12 Force max component initial, final = 4.28472e-07 7.48894e-13 Final line search alpha, max atom move = 1 7.48894e-13 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7644 | 7.7644 | 7.7644 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13919 | 0.13919 | 0.13919 | 0.0 | 1.67 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.04181 | 0.04181 | 0.04181 | 0.0 | 0.50 Other | | 0.3921 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167307 -198.17151 -198.17151 2.9167835e-05 0.00013520276 2.3620529e-05 -7.1319784e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167307 -198.17151 -198.17151 2.9167835e-05 0.00013520276 2.3620529e-05 -7.1319784e-05 -198.17151 0 167400 -198.17151 -198.17151 -3.5015197e-10 -3.0436537e-08 2.0213805e-08 9.1722761e-09 -198.17151 0 167500 -198.17151 -198.17151 -3.4396137e-09 -1.1197406e-08 1.6044016e-09 -7.2583693e-10 -198.17151 0 167531 -198.17151 -198.17151 1.4547361e-10 1.4279773e-10 -2.9295586e-10 5.8657896e-10 -198.17151 0 Loop time of 3.6695 on 1 procs for 224 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512522 -198.171512522 -198.171512522 Force two-norm initial, final = 5.12461e-07 3.08321e-12 Force max component initial, final = 4.33835e-07 1.8822e-12 Final line search alpha, max atom move = 1 1.8822e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3585 | 3.3585 | 3.3585 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 0.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.01 Other | | 0.283 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167531 -198.17151 -198.17151 2.9163674e-05 0.00013523654 2.359901e-05 -7.1344528e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167531 -198.17151 -198.17151 2.9163674e-05 0.00013523654 2.359901e-05 -7.1344528e-05 -198.17151 0 167600 -198.17151 -198.17151 -8.1937237e-06 -7.6486332e-06 -8.472901e-06 -8.459637e-06 -198.17151 0 167621 -198.17151 -198.17151 1.084365e-07 1.1342543e-06 2.8392931e-07 -1.0928741e-06 -198.17151 0 Loop time of 1.47716 on 1 procs for 90 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151249 -198.17151249 -198.17151249 Force two-norm initial, final = 5.12578e-07 7.15326e-09 Force max component initial, final = 4.33944e-07 3.63957e-09 Final line search alpha, max atom move = 1 3.63957e-09 Iterations, force evaluations = 90 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045193 | 0.045193 | 0.045193 | 0.0 | 3.06 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Other | | 0.08312 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167621 -198.17151 -198.17151 2.9267826e-05 0.00013640453 2.3862214e-05 -7.2463268e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167621 -198.17151 -198.17151 2.9267826e-05 0.00013640453 2.3862214e-05 -7.2463268e-05 -198.17151 0 167700 -198.17151 -198.17151 -3.1343877e-10 -1.2273507e-08 -7.4729179e-09 1.8806109e-08 -198.17151 0 167800 -198.17151 -198.17151 -1.9685541e-09 -2.21551e-08 1.6446129e-08 -1.9669127e-10 -198.17151 0 167835 -198.17151 -198.17151 -9.2879569e-09 -4.2474109e-09 -1.603516e-08 -7.5813002e-09 -198.17151 0 Loop time of 3.53161 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512458 -198.171512458 -198.171512458 Force two-norm initial, final = 5.17513e-07 5.97376e-11 Force max component initial, final = 4.37691e-07 5.14532e-11 Final line search alpha, max atom move = 1 5.14532e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3365 | 3.3365 | 3.3365 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067628 | 0.067628 | 0.067628 | 0.0 | 1.91 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.01 Other | | 0.127 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167835 -198.17151 -198.17151 2.9145949e-05 0.00013529985 2.3541216e-05 -7.1403223e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167835 -198.17151 -198.17151 2.9145949e-05 0.00013529985 2.3541216e-05 -7.1403223e-05 -198.17151 0 167842 -198.17151 -198.17151 5.2490255e-06 -3.2143556e-05 -2.9957361e-05 7.7847994e-05 -198.17151 0 Loop time of 0.118913 on 1 procs for 7 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 = -198.171512427 -198.171512427 -198.171512427 Force two-norm initial, final = 5.12808e-07 2.8735e-07 Force max component initial, final = 4.34147e-07 2.49797e-07 Final line search alpha, max atom move = 1 2.49797e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097005 | 0.097005 | 0.097005 | 0.0 | 81.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 17.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Other | | 0.001133 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167842 -198.17151 -198.17151 3.4400099e-05 0.00010319443 -6.4211906e-06 6.4270572e-06 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167842 -198.17151 -198.17151 3.4400099e-05 0.00010319443 -6.4211906e-06 6.4270572e-06 -198.17151 0 167900 -198.17151 -198.17151 6.0988994e-06 -7.6757193e-06 2.3513382e-05 2.459035e-06 -198.17151 0 167986 -198.17151 -198.17151 9.6738623e-06 7.5320877e-06 2.2252832e-05 -7.6333236e-07 -198.17151 0 Loop time of 2.36021 on 1 procs for 144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512395 -198.171512395 -198.171512395 Force two-norm initial, final = 3.56473e-07 7.55823e-08 Force max component initial, final = 3.31128e-07 7.14043e-08 Final line search alpha, max atom move = 1 7.14043e-08 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2366 | 2.2366 | 2.2366 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064238 | 0.064238 | 0.064238 | 0.0 | 2.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Other | | 0.05906 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 167986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167986 -198.17151 -198.17151 3.8820799e-05 0.00014290396 4.576799e-05 -7.2209557e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167986 -198.17151 -198.17151 3.8820799e-05 0.00014290396 4.576799e-05 -7.2209557e-05 -198.17151 0 168000 -198.17151 -198.17151 -7.4157165e-06 -3.588551e-05 2.2704094e-05 -9.0657341e-06 -198.17151 0 168022 -198.17151 -198.17151 2.7301735e-09 2.3583952e-08 -4.2523011e-09 -1.1141131e-08 -198.17151 0 Loop time of 0.611541 on 1 procs for 36 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 = -198.171512364 -198.171512364 -198.171512364 Force two-norm initial, final = 5.4915e-07 3.87253e-09 Force max component initial, final = 4.58547e-07 1.58969e-09 Final line search alpha, max atom move = 0.5 7.94846e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58387 | 0.58387 | 0.58387 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Other | | 0.02572 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168022 -198.17151 -198.17151 2.9145533e-05 0.00013542931 2.3489849e-05 -7.1482559e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168022 -198.17151 -198.17151 2.9145533e-05 0.00013542931 2.3489849e-05 -7.1482559e-05 -198.17151 0 168056 -198.17151 -198.17151 -5.4475625e-06 -5.6919109e-06 -6.3677619e-06 -4.2830148e-06 -198.17151 0 Loop time of 0.561515 on 1 procs for 34 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512332 -198.171512332 -198.171512332 Force two-norm initial, final = 5.13265e-07 3.18753e-08 Force max component initial, final = 4.34562e-07 2.04327e-08 Final line search alpha, max atom move = 1 2.04327e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53416 | 0.53416 | 0.53416 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Other | | 0.02558 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168056 -198.17151 -198.17151 2.3691085e-05 0.00012974763 1.7105353e-05 -7.5779725e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168056 -198.17151 -198.17151 2.3691085e-05 0.00012974763 1.7105353e-05 -7.5779725e-05 -198.17151 0 168100 -198.17151 -198.17151 2.7773288e-05 2.8820685e-05 2.4951004e-05 2.9548175e-05 -198.17151 0 168200 -198.17151 -198.17151 1.2283131e-09 -2.1361527e-09 7.512315e-09 -1.691223e-09 -198.17151 0 168300 -198.17151 -198.17151 3.6348969e-09 2.6952615e-10 2.8501125e-09 7.7850522e-09 -198.17151 0 168388 -198.17151 -198.17151 9.9898298e-11 -9.7183472e-11 3.468404e-10 5.0037967e-11 -198.17151 0 Loop time of 5.44471 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715123 -198.1715123 -198.1715123 Force two-norm initial, final = 5.01797e-07 1.35528e-12 Force max component initial, final = 4.16331e-07 1.11293e-12 Final line search alpha, max atom move = 1 1.11293e-12 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9649 | 4.9649 | 4.9649 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 2.10 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.021086 | 0.021086 | 0.021086 | 0.0 | 0.39 Other | | 0.3445 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168388 -198.17151 -198.17151 2.9134589e-05 0.00013547331 2.3452396e-05 -7.1521939e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168388 -198.17151 -198.17151 2.9134589e-05 0.00013547331 2.3452396e-05 -7.1521939e-05 -198.17151 0 168400 -198.17151 -198.17151 -2.4316991e-07 -6.8231149e-06 -3.4354269e-06 9.5290321e-06 -198.17151 0 168500 -198.17151 -198.17151 -1.0267551e-07 -9.5654287e-08 -4.3348758e-08 -1.6902347e-07 -198.17151 0 168600 -198.17151 -198.17151 -8.8883549e-10 -1.9075221e-09 -8.5243239e-10 9.344805e-11 -198.17151 0 168700 -198.17151 -198.17151 2.9985702e-10 2.4203448e-09 -6.1497105e-10 -9.0580267e-10 -198.17151 0 168752 -198.17151 -198.17151 1.993373e-10 3.5095507e-10 7.0227447e-11 1.768294e-10 -198.17151 0 Loop time of 5.90452 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512269 -198.171512269 -198.171512269 Force two-norm initial, final = 5.1341e-07 1.55063e-12 Force max component initial, final = 4.34703e-07 1.12614e-12 Final line search alpha, max atom move = 1 1.12614e-12 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.631 | 5.631 | 5.631 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11554 | 0.11554 | 0.11554 | 0.0 | 1.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Other | | 0.1571 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168752 -198.17151 -198.17151 2.9130556e-05 0.00013550767 2.3431114e-05 -7.1547114e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168752 -198.17151 -198.17151 2.9130556e-05 0.00013550767 2.3431114e-05 -7.1547114e-05 -198.17151 0 168766 -198.17151 -198.17151 2.0591064e-07 -2.02328e-06 -2.5145118e-06 5.1555237e-06 -198.17151 0 Loop time of 0.235642 on 1 procs for 14 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 = -198.171512237 -198.171512237 -198.171512237 Force two-norm initial, final = 5.13529e-07 2.39492e-08 Force max component initial, final = 4.34814e-07 1.65429e-08 Final line search alpha, max atom move = 1 1.65429e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23279 | 0.23279 | 0.23279 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.02 Other | | 0.002119 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168766 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168766 -198.17151 -198.17151 2.933213e-05 0.00013351794 2.0895471e-05 -6.641702e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168766 -198.17151 -198.17151 2.933213e-05 0.00013351794 2.0895471e-05 -6.641702e-05 -198.17151 0 168800 -198.17151 -198.17151 -2.4411857e-06 -1.3410996e-05 -1.1153113e-05 1.7240552e-05 -198.17151 0 168846 -198.17151 -198.17151 -1.470612e-09 -1.4169207e-08 1.2514066e-08 -2.7566949e-09 -198.17151 0 Loop time of 1.29451 on 1 procs for 80 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512206 -198.171512206 -198.171512206 Force two-norm initial, final = 4.99941e-07 4.75487e-10 Force max component initial, final = 4.28429e-07 1.16077e-10 Final line search alpha, max atom move = 1 1.16077e-10 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Other | | 0.01207 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 168846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168846 -198.17151 -198.17151 2.9120585e-05 0.00013556082 2.3401496e-05 -7.1600562e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168846 -198.17151 -198.17151 2.9120585e-05 0.00013556082 2.3401496e-05 -7.1600562e-05 -198.17151 0 168900 -198.17151 -198.17151 -2.4186057e-07 -3.8346563e-06 3.7339599e-06 -6.2488532e-07 -198.17151 0 169000 -198.17151 -198.17151 -1.0373692e-08 -1.3081974e-08 5.2154997e-10 -1.8560652e-08 -198.17151 0 169037 -198.17151 -198.17151 1.3681269e-09 2.5023651e-09 3.0566331e-09 -1.4546176e-09 -198.17151 0 Loop time of 3.06245 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512174 -198.171512174 -198.171512174 Force two-norm initial, final = 5.13767e-07 1.49117e-11 Force max component initial, final = 4.34984e-07 9.80805e-12 Final line search alpha, max atom move = 1 9.80805e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7867 | 2.7867 | 2.7867 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090995 | 0.090995 | 0.090995 | 0.0 | 2.97 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.01 Other | | 0.1842 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169037 -198.17151 -198.17151 2.9119286e-05 0.00013561142 2.3371009e-05 -7.1624574e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169037 -198.17151 -198.17151 2.9119286e-05 0.00013561142 2.3371009e-05 -7.1624574e-05 -198.17151 0 169100 -198.17151 -198.17151 5.9565826e-07 1.1073909e-06 1.0587779e-06 -3.791941e-07 -198.17151 0 169200 -198.17151 -198.17151 -4.4483802e-09 -2.7264778e-08 -2.5020589e-09 1.6421697e-08 -198.17151 0 169204 -198.17151 -198.17151 8.5560936e-09 8.1199822e-09 8.2988557e-09 9.249443e-09 -198.17151 0 Loop time of 2.75333 on 1 procs for 167 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 = -198.171512143 -198.171512143 -198.171512143 Force two-norm initial, final = 5.13896e-07 4.82262e-11 Force max component initial, final = 4.35146e-07 2.96794e-11 Final line search alpha, max atom move = 1 2.96794e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5641 | 2.5641 | 2.5641 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049032 | 0.049032 | 0.049032 | 0.0 | 1.78 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Other | | 0.1398 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169204 -198.17151 -198.17151 2.9122303e-05 0.00013565081 2.3355224e-05 -7.1639123e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169204 -198.17151 -198.17151 2.9122303e-05 0.00013565081 2.3355224e-05 -7.1639123e-05 -198.17151 0 169300 -198.17151 -198.17151 -4.2965982e-07 5.4526685e-07 -3.5773957e-07 -1.4765067e-06 -198.17151 0 169396 -198.17151 -198.17151 -4.2152562e-09 -2.0648075e-08 1.3480334e-08 -5.4780277e-09 -198.17151 0 Loop time of 3.15573 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512111 -198.171512111 -198.171512111 Force two-norm initial, final = 5.14016e-07 9.03354e-11 Force max component initial, final = 4.35273e-07 6.6255e-11 Final line search alpha, max atom move = 1 6.6255e-11 Iterations, force evaluations = 192 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9369 | 2.9369 | 2.9369 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066706 | 0.066706 | 0.066706 | 0.0 | 2.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Other | | 0.1517 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169396 -198.17151 -198.17151 2.9105372e-05 0.00013565591 2.3339339e-05 -7.167913e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169396 -198.17151 -198.17151 2.9105372e-05 0.00013565591 2.3339339e-05 -7.167913e-05 -198.17151 0 169400 -198.17151 -198.17151 6.458047e-09 6.3172121e-08 -9.3170397e-08 4.9372417e-08 -198.17151 0 169500 -198.17151 -198.17151 2.1203304e-07 3.1003282e-08 9.912646e-08 5.0596939e-07 -198.17151 0 169600 -198.17151 -198.17151 6.0624961e-09 -6.5852587e-10 2.1978259e-08 -3.1322445e-09 -198.17151 0 169664 -198.17151 -198.17151 5.3838191e-09 -3.148498e-09 2.4357669e-08 -5.0577131e-09 -198.17151 0 Loop time of 4.37398 on 1 procs for 268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151208 -198.17151208 -198.17151208 Force two-norm initial, final = 5.14078e-07 8.05699e-11 Force max component initial, final = 4.35289e-07 7.81583e-11 Final line search alpha, max atom move = 1 7.81583e-11 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0176 | 4.0176 | 4.0176 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090518 | 0.090518 | 0.090518 | 0.0 | 2.07 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.041343 | 0.041343 | 0.041343 | 0.0 | 0.95 Other | | 0.2245 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169664 -198.17151 -198.17151 2.9110846e-05 0.0001357073 2.3329197e-05 -7.1703958e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169664 -198.17151 -198.17151 2.9110846e-05 0.0001357073 2.3329197e-05 -7.1703958e-05 -198.17151 0 169682 -198.17151 -198.17151 5.2527868e-07 4.4413405e-07 -5.0217093e-07 1.6338729e-06 -198.17151 0 Loop time of 0.283902 on 1 procs for 18 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512048 -198.171512048 -198.171512048 Force two-norm initial, final = 5.14251e-07 1.18324e-08 Force max component initial, final = 4.35454e-07 5.24273e-09 Final line search alpha, max atom move = 1 5.24273e-09 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25982 | 0.25982 | 0.25982 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.01 Other | | 0.02313 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169682 -198.17151 -198.17151 2.9626601e-05 0.00013618844 2.2781629e-05 -7.0090271e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169682 -198.17151 -198.17151 2.9626601e-05 0.00013618844 2.2781629e-05 -7.0090271e-05 -198.17151 0 169700 -198.17151 -198.17151 -1.7860819e-07 1.5187081e-06 -1.8613903e-06 -1.9314239e-07 -198.17151 0 169750 -198.17151 -198.17151 -3.2505896e-09 -4.1011727e-07 4.2805789e-07 -2.7692382e-08 -198.17151 0 Loop time of 1.11268 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512017 -198.171512017 -198.171512017 Force two-norm initial, final = 5.13124e-07 4.35923e-09 Force max component initial, final = 4.36998e-07 1.37354e-09 Final line search alpha, max atom move = 0.5 6.86771e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033112 | 0.0033112 | 0.0033112 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Other | | 0.04709 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 169750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169750 -198.17151 -198.17151 2.9093913e-05 0.00013536808 2.369078e-05 -7.1777124e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169750 -198.17151 -198.17151 2.9093913e-05 0.00013536808 2.369078e-05 -7.1777124e-05 -198.17151 0 169800 -198.17151 -198.17151 1.1712703e-05 2.8203664e-05 4.5576956e-06 2.3767491e-06 -198.17151 0 169900 -198.17151 -198.17151 -2.6058633e-06 -4.0168617e-06 -1.6408008e-06 -2.1599274e-06 -198.17151 0 170000 -198.17151 -198.17151 2.8787951e-07 -3.6890775e-07 2.6986379e-07 9.6268248e-07 -198.17151 0 170100 -198.17151 -198.17151 8.0483233e-09 6.0007263e-08 -1.1397324e-08 -2.4464969e-08 -198.17151 0 170200 -198.17151 -198.17151 1.3795647e-08 5.2420415e-09 1.6721983e-08 1.9422918e-08 -198.17151 0 170208 -198.17151 -198.17151 3.903387e-09 9.1987745e-09 -9.3865534e-09 1.189794e-08 -198.17151 0 Loop time of 7.51449 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511985 -198.171511985 -198.171511985 Force two-norm initial, final = 5.13602e-07 5.95666e-11 Force max component initial, final = 4.34366e-07 3.81778e-11 Final line search alpha, max atom move = 1 3.81778e-11 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9556 | 6.9556 | 6.9556 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 1.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.01 Other | | 0.4375 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 170208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170208 -198.17151 -198.17151 2.9096906e-05 0.00013582123 2.3232301e-05 -7.1762818e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170208 -198.17151 -198.17151 2.9096906e-05 0.00013582123 2.3232301e-05 -7.1762818e-05 -198.17151 0 170300 -198.17151 -198.17151 1.9830478e-06 4.4215616e-06 2.4521713e-06 -9.2458935e-07 -198.17151 0 170400 -198.17151 -198.17151 1.1103838e-08 -9.6887026e-08 -1.0219433e-07 2.3239287e-07 -198.17151 0 170500 -198.17151 -198.17151 -4.1601494e-07 -3.3766278e-07 -5.5580142e-07 -3.5458061e-07 -198.17151 0 170600 -198.17151 -198.17151 -3.8283667e-09 -1.5247902e-09 -4.8729875e-09 -5.0873222e-09 -198.17151 0 170700 -198.17151 -198.17151 -2.6774172e-08 -4.3917038e-09 -3.5348389e-08 -4.0582423e-08 -198.17151 0 170778 -198.17151 -198.17151 -1.7341734e-09 4.1564056e-09 -3.210025e-09 -6.1489008e-09 -198.17151 0 Loop time of 9.30928 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511954 -198.171511954 -198.171511954 Force two-norm initial, final = 5.14602e-07 2.60568e-11 Force max component initial, final = 4.3582e-07 1.97304e-11 Final line search alpha, max atom move = 1 1.97304e-11 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6996 | 8.6996 | 8.6996 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16265 | 0.16265 | 0.16265 | 0.0 | 1.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.4458 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 170778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170778 -198.17151 -198.17151 2.9087152e-05 0.00013585008 2.3217496e-05 -7.1806122e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170778 -198.17151 -198.17151 2.9087152e-05 0.00013585008 2.3217496e-05 -7.1806122e-05 -198.17151 0 170800 -198.17151 -198.17151 8.7017645e-09 6.3069779e-08 2.4609017e-07 -2.8305466e-07 -198.17151 0 170900 -198.17151 -198.17151 1.5321191e-07 2.6208633e-07 2.1412456e-07 -1.657517e-08 -198.17151 0 170937 -198.17151 -198.17151 -8.3641384e-08 -8.3220018e-08 -7.7707507e-08 -8.9996627e-08 -198.17151 0 Loop time of 2.61695 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511922 -198.171511922 -198.171511922 Force two-norm initial, final = 5.14736e-07 5.27953e-10 Force max component initial, final = 4.35912e-07 2.88779e-10 Final line search alpha, max atom move = 1 2.88779e-10 Iterations, force evaluations = 159 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4294 | 2.4294 | 2.4294 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 1.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Other | | 0.1425 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 170937 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170937 -198.17151 -198.17151 2.9001079e-05 0.00013579653 2.3121978e-05 -7.1915271e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170937 -198.17151 -198.17151 2.9001079e-05 0.00013579653 2.3121978e-05 -7.1915271e-05 -198.17151 0 170973 -198.17151 -198.17151 -1.412531e-09 2.8273223e-07 -3.1972707e-07 3.275725e-08 -198.17151 0 Loop time of 0.608279 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511891 -198.171511891 -198.171511891 Force two-norm initial, final = 5.14714e-07 4.9791e-09 Force max component initial, final = 4.3574e-07 1.97403e-09 Final line search alpha, max atom move = 0.5 9.87015e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54371 | 0.54371 | 0.54371 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018046 | 0.0018046 | 0.0018046 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.06269 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 170973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170973 -198.17151 -198.17151 2.9079153e-05 0.00013619635 2.2858902e-05 -7.181779e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170973 -198.17151 -198.17151 2.9079153e-05 0.00013619635 2.2858902e-05 -7.181779e-05 -198.17151 0 171000 -198.17151 -198.17151 9.1294288e-08 -1.6255146e-07 -1.5222045e-07 5.8865478e-07 -198.17151 0 171039 -198.17151 -198.17151 -1.8277473e-08 -1.8605987e-07 -1.6831298e-07 2.9954043e-07 -198.17151 0 Loop time of 1.08352 on 1 procs for 66 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151186 -198.17151186 -198.17151186 Force two-norm initial, final = 5.15552e-07 3.70783e-09 Force max component initial, final = 4.37023e-07 9.65624e-10 Final line search alpha, max atom move = 0.5 4.82812e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95583 | 0.95583 | 0.95583 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019614 | 0.019614 | 0.019614 | 0.0 | 1.81 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Other | | 0.1079 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171039 -198.17151 -198.17151 2.9058146e-05 0.00013576138 2.298928e-05 -7.1576222e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171039 -198.17151 -198.17151 2.9058146e-05 0.00013576138 2.298928e-05 -7.1576222e-05 -198.17151 0 171100 -198.17151 -198.17151 -5.1585842e-06 -1.597443e-07 -1.1554195e-05 -3.7618132e-06 -198.17151 0 171200 -198.17151 -198.17151 -6.2961925e-09 1.2922049e-08 -2.7942443e-08 -3.8681838e-09 -198.17151 0 171252 -198.17151 -198.17151 9.268031e-10 3.6471844e-10 2.1762778e-09 2.3941307e-10 -198.17151 0 Loop time of 3.50027 on 1 procs for 213 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511828 -198.171511828 -198.171511828 Force two-norm initial, final = 5.14073e-07 9.04029e-12 Force max component initial, final = 4.35628e-07 6.98318e-12 Final line search alpha, max atom move = 1 6.98318e-12 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2931 | 3.2931 | 3.2931 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047373 | 0.047373 | 0.047373 | 0.0 | 1.35 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.01 Other | | 0.1593 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171252 -198.17151 -198.17151 2.907321e-05 0.00013598172 2.3138724e-05 -7.1900815e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171252 -198.17151 -198.17151 2.907321e-05 0.00013598172 2.3138724e-05 -7.1900815e-05 -198.17151 0 171288 -198.17151 -198.17151 4.8365997e-09 1.6392874e-08 1.4904964e-08 -1.6788039e-08 -198.17151 0 Loop time of 0.607877 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511797 -198.171511797 -198.171511797 Force two-norm initial, final = 5.15195e-07 4.8241e-09 Force max component initial, final = 4.36335e-07 1.97795e-09 Final line search alpha, max atom move = 0.5 9.88973e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58009 | 0.58009 | 0.58009 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.02591 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171288 -198.17151 -198.17151 2.9072991e-05 0.00013603163 2.3130448e-05 -7.1943109e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171288 -198.17151 -198.17151 2.9072991e-05 0.00013603163 2.3130448e-05 -7.1943109e-05 -198.17151 0 171300 -198.17151 -198.17151 -3.4359209e-07 1.7537578e-05 1.4685501e-05 -3.3253856e-05 -198.17151 0 171400 -198.17151 -198.17151 4.8212665e-10 -2.2978675e-08 2.7159603e-08 -2.7345479e-09 -198.17151 0 Loop time of 1.85882 on 1 procs for 112 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511765 -198.171511765 -198.171511765 Force two-norm initial, final = 5.1541e-07 1.53638e-10 Force max component initial, final = 4.36495e-07 8.7149e-11 Final line search alpha, max atom move = 1 8.7149e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7457 | 1.7457 | 1.7457 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 1.18 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Other | | 0.0909 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171400 -198.17151 -198.17151 2.9064488e-05 0.00013602611 2.3121692e-05 -7.1954339e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171400 -198.17151 -198.17151 2.9064488e-05 0.00013602611 2.3121692e-05 -7.1954339e-05 -198.17151 0 171466 -198.17151 -198.17151 2.673594e-09 -1.7211356e-08 3.0023632e-08 -4.7914941e-09 -198.17151 0 Loop time of 1.11082 on 1 procs for 66 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511734 -198.171511734 -198.171511734 Force two-norm initial, final = 5.15385e-07 2.47904e-09 Force max component initial, final = 4.36477e-07 6.78443e-10 Final line search alpha, max atom move = 0.5 3.39221e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033691 | 0.0033691 | 0.0033691 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Other | | 0.08761 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171466 -198.17151 -198.17151 2.9062508e-05 0.00013606572 2.3103474e-05 -7.1981675e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171466 -198.17151 -198.17151 2.9062508e-05 0.00013606572 2.3103474e-05 -7.1981675e-05 -198.17151 0 171500 -198.17151 -198.17151 5.8156535e-06 9.0803142e-06 9.2412477e-06 -8.7460139e-07 -198.17151 0 171600 -198.17151 -198.17151 -4.7504373e-08 -9.05345e-08 -3.8030957e-08 -1.3947661e-08 -198.17151 0 171622 -198.17151 -198.17151 -1.307123e-08 3.5491979e-10 -1.1145694e-08 -2.8422917e-08 -198.17151 0 Loop time of 2.58599 on 1 procs for 156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511703 -198.171511703 -198.171511703 Force two-norm initial, final = 5.15528e-07 9.89597e-11 Force max component initial, final = 4.36604e-07 9.12027e-11 Final line search alpha, max atom move = 1 9.12027e-11 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3745 | 2.3745 | 2.3745 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028128 | 0.028128 | 0.028128 | 0.0 | 1.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Other | | 0.1829 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171622 -198.17151 -198.17151 2.9042629e-05 0.00013611716 2.3041287e-05 -7.2030557e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171622 -198.17151 -198.17151 2.9042629e-05 0.00013611716 2.3041287e-05 -7.2030557e-05 -198.17151 0 171700 -198.17151 -198.17151 -4.0780301e-10 3.4672583e-07 4.9094339e-07 -8.3889263e-07 -198.17151 0 171800 -198.17151 -198.17151 -2.5150239e-09 -4.5246984e-09 4.1034147e-10 -3.4307149e-09 -198.17151 0 171872 -198.17151 -198.17151 -1.0809505e-09 -3.3384855e-10 -2.4873422e-09 -4.216606e-10 -198.17151 0 Loop time of 4.14074 on 1 procs for 250 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511671 -198.171511671 -198.171511671 Force two-norm initial, final = 5.15707e-07 9.20223e-12 Force max component initial, final = 4.36769e-07 7.98132e-12 Final line search alpha, max atom move = 1 7.98132e-12 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8686 | 3.8686 | 3.8686 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069569 | 0.069569 | 0.069569 | 0.0 | 1.68 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.01 Other | | 0.202 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 171872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171872 -198.17151 -198.17151 2.9050426e-05 0.00013615024 2.3028865e-05 -7.2027828e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171872 -198.17151 -198.17151 2.9050426e-05 0.00013615024 2.3028865e-05 -7.2027828e-05 -198.17151 0 171900 -198.17151 -198.17151 -4.8088321e-07 -1.0803778e-06 2.2003931e-07 -5.8231118e-07 -198.17151 0 172000 -198.17151 -198.17151 1.6124026e-09 -3.2367545e-09 -1.2119914e-10 8.1951615e-09 -198.17151 0 172087 -198.17151 -198.17151 4.4771736e-09 5.2851057e-09 5.1092303e-09 3.0371849e-09 -198.17151 0 Loop time of 3.52725 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151164 -198.17151164 -198.17151164 Force two-norm initial, final = 5.15787e-07 2.6977e-11 Force max component initial, final = 4.36875e-07 1.69587e-11 Final line search alpha, max atom move = 1 1.69587e-11 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2018 | 3.2018 | 3.2018 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071892 | 0.071892 | 0.071892 | 0.0 | 2.04 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.01 Other | | 0.253 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172087 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172087 -198.17151 -198.17151 2.9051845e-05 0.00013618973 2.301546e-05 -7.2049653e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172087 -198.17151 -198.17151 2.9051845e-05 0.00013618973 2.301546e-05 -7.2049653e-05 -198.17151 0 172100 -198.17151 -198.17151 2.4876943e-08 -2.8036106e-06 5.2770194e-06 -2.3987779e-06 -198.17151 0 172142 -198.17151 -198.17151 -3.3192193e-07 1.6327308e-07 -1.8767073e-07 -9.7136812e-07 -198.17151 0 Loop time of 0.917599 on 1 procs for 55 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511609 -198.171511609 -198.171511609 Force two-norm initial, final = 5.1592e-07 5.39131e-09 Force max component initial, final = 4.37002e-07 3.1169e-09 Final line search alpha, max atom move = 1 3.1169e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82883 | 0.82883 | 0.82883 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027204 | 0.0027204 | 0.0027204 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Other | | 0.0859 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172142 -198.17151 -198.17151 2.8711338e-05 0.00013638164 2.2801644e-05 -7.3049267e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172142 -198.17151 -198.17151 2.8711338e-05 0.00013638164 2.2801644e-05 -7.3049267e-05 -198.17151 0 172200 -198.17151 -198.17151 -7.3840197e-07 4.9819482e-06 -4.6813822e-06 -2.5157719e-06 -198.17151 0 172300 -198.17151 -198.17151 -2.6067301e-08 1.2652686e-09 -2.2851129e-08 -5.6616042e-08 -198.17151 0 172400 -198.17151 -198.17151 -9.3816073e-09 -1.0306019e-08 -1.1725142e-08 -6.1136606e-09 -198.17151 0 172424 -198.17151 -198.17151 -1.6908404e-10 -5.1460223e-10 -3.5263691e-10 3.5998701e-10 -198.17151 0 Loop time of 4.62113 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511577 -198.171511577 -198.171511577 Force two-norm initial, final = 5.17804e-07 9.71856e-12 Force max component initial, final = 4.37618e-07 2.12716e-12 Final line search alpha, max atom move = 1 2.12716e-12 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2903 | 4.2903 | 4.2903 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08715 | 0.08715 | 0.08715 | 0.0 | 1.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Other | | 0.243 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172424 -198.17151 -198.17151 2.9038925e-05 0.0001362517 2.2967943e-05 -7.2102871e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172424 -198.17151 -198.17151 2.9038925e-05 0.0001362517 2.2967943e-05 -7.2102871e-05 -198.17151 0 172500 -198.17151 -198.17151 4.7280221e-06 4.5221643e-06 4.876826e-06 4.7850759e-06 -198.17151 0 172600 -198.17151 -198.17151 -8.9555756e-09 -2.5766815e-08 1.1725083e-08 -1.2824994e-08 -198.17151 0 172700 -198.17151 -198.17151 -6.0672808e-09 -5.1169032e-09 -4.2302817e-09 -8.8546576e-09 -198.17151 0 172778 -198.17151 -198.17151 -4.2837146e-12 -9.4812622e-11 4.7438316e-10 -3.9242168e-10 -198.17151 0 Loop time of 5.76981 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511546 -198.171511546 -198.171511546 Force two-norm initial, final = 5.16144e-07 2.39955e-12 Force max component initial, final = 4.37201e-07 1.52219e-12 Final line search alpha, max atom move = 1 1.52219e-12 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3874 | 5.3874 | 5.3874 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 1.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.2704 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172778 -198.17151 -198.17151 2.9034948e-05 0.00013628595 2.2947768e-05 -7.2128872e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172778 -198.17151 -198.17151 2.9034948e-05 0.00013628595 2.2947768e-05 -7.2128872e-05 -198.17151 0 172800 -198.17151 -198.17151 -8.7135714e-08 8.429486e-08 8.9124989e-07 -1.2369519e-06 -198.17151 0 172900 -198.17151 -198.17151 6.6297644e-09 -6.0223017e-08 1.244174e-08 6.767057e-08 -198.17151 0 172980 -198.17151 -198.17151 9.6987835e-09 3.1454446e-09 1.9228038e-08 6.7228676e-09 -198.17151 0 Loop time of 3.29726 on 1 procs for 202 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511515 -198.171511515 -198.171511515 Force two-norm initial, final = 5.16265e-07 6.63412e-11 Force max component initial, final = 4.37311e-07 6.16984e-11 Final line search alpha, max atom move = 1 6.16984e-11 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.097 | 3.097 | 3.097 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05071 | 0.05071 | 0.05071 | 0.0 | 1.54 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.01 Other | | 0.1491 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 172980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172980 -198.17151 -198.17151 2.9040482e-05 0.00013632308 2.294544e-05 -7.2147076e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172980 -198.17151 -198.17151 2.9040482e-05 0.00013632308 2.294544e-05 -7.2147076e-05 -198.17151 0 173000 -198.17151 -198.17151 -4.498692e-07 -6.9753324e-07 -2.1997683e-07 -4.3209753e-07 -198.17151 0 173100 -198.17151 -198.17151 -2.2284612e-08 -9.6495457e-09 -2.6513681e-08 -3.0690609e-08 -198.17151 0 173118 -198.17151 -198.17151 1.853219e-09 -1.812751e-09 4.5874609e-09 2.7849472e-09 -198.17151 0 Loop time of 2.28079 on 1 procs for 138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511483 -198.171511483 -198.171511483 Force two-norm initial, final = 5.16392e-07 2.25733e-11 Force max component initial, final = 4.3743e-07 1.47201e-11 Final line search alpha, max atom move = 1 1.47201e-11 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.109 | 2.109 | 2.109 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027142 | 0.027142 | 0.027142 | 0.0 | 1.19 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Other | | 0.1443 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173118 -198.17151 -198.17151 2.9028521e-05 0.00013635202 2.2909797e-05 -7.2176253e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173118 -198.17151 -198.17151 2.9028521e-05 0.00013635202 2.2909797e-05 -7.2176253e-05 -198.17151 0 173187 -198.17151 -198.17151 7.7742952e-08 7.9939381e-08 2.5395061e-07 -1.0066113e-07 -198.17151 0 Loop time of 1.15451 on 1 procs for 69 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 = -198.171511452 -198.171511452 -198.171511452 Force two-norm initial, final = 5.16497e-07 2.64604e-09 Force max component initial, final = 4.37523e-07 8.1487e-10 Final line search alpha, max atom move = 0.5 4.07435e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034225 | 0.0034225 | 0.0034225 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Other | | 0.01048 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173187 -198.17151 -198.17151 2.9100245e-05 0.00013646758 2.3138117e-05 -7.2304961e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173187 -198.17151 -198.17151 2.9100245e-05 0.00013646758 2.3138117e-05 -7.2304961e-05 -198.17151 0 173200 -198.17151 -198.17151 -1.4324694e-07 -3.5404705e-06 -2.0307828e-06 5.1415125e-06 -198.17151 0 173300 -198.17151 -198.17151 -2.1292364e-08 -2.7682503e-08 -8.9248218e-09 -2.7269766e-08 -198.17151 0 173400 -198.17151 -198.17151 9.761489e-09 8.5962829e-09 8.2350561e-09 1.2453128e-08 -198.17151 0 173490 -198.17151 -198.17151 2.2375642e-10 5.8004566e-11 8.5589667e-11 5.2767501e-10 -198.17151 0 Loop time of 4.98473 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511421 -198.171511421 -198.171511421 Force two-norm initial, final = 5.17114e-07 2.61319e-12 Force max component initial, final = 4.37894e-07 1.69319e-12 Final line search alpha, max atom move = 1 1.69319e-12 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5554 | 4.5554 | 4.5554 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 2.27 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Other | | 0.3156 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173490 -198.17151 -198.17151 2.9018608e-05 0.00013642159 2.2863253e-05 -7.2229016e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173490 -198.17151 -198.17151 2.9018608e-05 0.00013642159 2.2863253e-05 -7.2229016e-05 -198.17151 0 173500 -198.17151 -198.17151 5.304793e-06 5.4245179e-06 5.4079182e-06 5.0819428e-06 -198.17151 0 173600 -198.17151 -198.17151 9.6129119e-07 3.4677714e-06 -1.5852576e-06 1.0013598e-06 -198.17151 0 173681 -198.17151 -198.17151 -2.1311163e-07 6.4545948e-08 -5.9468622e-07 -1.0919463e-07 -198.17151 0 Loop time of 3.14911 on 1 procs for 191 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151139 -198.17151139 -198.17151139 Force two-norm initial, final = 5.16741e-07 2.85056e-09 Force max component initial, final = 4.37746e-07 1.90821e-09 Final line search alpha, max atom move = 1 1.90821e-09 Iterations, force evaluations = 191 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8897 | 2.8897 | 2.8897 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046161 | 0.046161 | 0.046161 | 0.0 | 1.47 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Other | | 0.2128 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173681 -198.17151 -198.17151 2.8801123e-05 0.00013651995 2.2247456e-05 -7.236404e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173681 -198.17151 -198.17151 2.8801123e-05 0.00013651995 2.2247456e-05 -7.236404e-05 -198.17151 0 173700 -198.17151 -198.17151 1.407159e-06 5.6630865e-06 -2.0896008e-05 1.9454398e-05 -198.17151 0 173800 -198.17151 -198.17151 3.4590093e-09 4.9549716e-09 2.8915768e-09 2.5304794e-09 -198.17151 0 173867 -198.17151 -198.17151 2.6890936e-09 3.0307138e-09 4.5842615e-09 4.5230564e-10 -198.17151 0 Loop time of 3.05228 on 1 procs for 186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511358 -198.171511358 -198.171511358 Force two-norm initial, final = 5.17059e-07 1.85295e-11 Force max component initial, final = 4.38062e-07 1.47099e-11 Final line search alpha, max atom move = 1 1.47099e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7858 | 2.7858 | 2.7858 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 3.65 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Other | | 0.1547 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173867 -198.17151 -198.17151 2.9012759e-05 0.00013649228 2.2825638e-05 -7.2279641e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173867 -198.17151 -198.17151 2.9012759e-05 0.00013649228 2.2825638e-05 -7.2279641e-05 -198.17151 0 173900 -198.17151 -198.17151 1.1956556e-05 1.0508328e-05 9.6850849e-06 1.5676254e-05 -198.17151 0 173993 -198.17151 -198.17151 -6.151157e-07 -5.4205902e-07 -6.7982489e-07 -6.2346319e-07 -198.17151 0 Loop time of 2.04877 on 1 procs for 126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511327 -198.171511327 -198.171511327 Force two-norm initial, final = 5.1699e-07 3.45566e-09 Force max component initial, final = 4.37973e-07 2.1814e-09 Final line search alpha, max atom move = 1 2.1814e-09 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9047 | 1.9047 | 1.9047 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046866 | 0.046866 | 0.046866 | 0.0 | 2.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Other | | 0.09694 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 173993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173993 -198.17151 -198.17151 2.8390815e-05 0.00013598106 2.2120239e-05 -7.2928849e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173993 -198.17151 -198.17151 2.8390815e-05 0.00013598106 2.2120239e-05 -7.2928849e-05 -198.17151 0 174000 -198.17151 -198.17151 1.8081234e-05 -4.407617e-05 2.5194283e-05 7.3125588e-05 -198.17151 0 174046 -198.17151 -198.17151 -1.0296461e-05 -1.0112264e-05 -1.0093813e-05 -1.0683306e-05 -198.17151 0 Loop time of 0.888769 on 1 procs for 53 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511296 -198.171511296 -198.171511296 Force two-norm initial, final = 5.16215e-07 5.73611e-08 Force max component initial, final = 4.36333e-07 3.42803e-08 Final line search alpha, max atom move = 1 3.42803e-08 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84476 | 0.84476 | 0.84476 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 2.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Other | | 0.02444 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174046 -198.17151 -198.17151 1.8705329e-05 0.0001264447 1.2685223e-05 -8.3013934e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174046 -198.17151 -198.17151 1.8705329e-05 0.0001264447 1.2685223e-05 -8.3013934e-05 -198.17151 0 174100 -198.17151 -198.17151 -5.6277153e-06 -6.6616503e-06 -4.4943107e-06 -5.7271849e-06 -198.17151 0 174200 -198.17151 -198.17151 -3.0807268e-07 -4.5372425e-07 -1.6301567e-07 -3.0747813e-07 -198.17151 0 174221 -198.17151 -198.17151 1.4153034e-08 2.0372119e-08 5.5867339e-09 1.6500249e-08 -198.17151 0 Loop time of 2.84362 on 1 procs for 175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511265 -198.171511265 -198.171511265 Force two-norm initial, final = 5.03528e-07 1.28111e-10 Force max component initial, final = 4.05733e-07 6.53695e-11 Final line search alpha, max atom move = 1 6.53695e-11 Iterations, force evaluations = 175 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.587 | 2.587 | 2.587 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 3.75 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Other | | 0.1496 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174221 -198.17151 -198.17151 2.9011798e-05 0.0001366112 2.2763595e-05 -7.2339404e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174221 -198.17151 -198.17151 2.9011798e-05 0.0001366112 2.2763595e-05 -7.2339404e-05 -198.17151 0 174257 -198.17151 -198.17151 -3.7256741e-09 4.3186542e-08 4.98321e-08 -1.0419566e-07 -198.17151 0 Loop time of 0.590573 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511233 -198.171511233 -198.171511233 Force two-norm initial, final = 5.17374e-07 4.79704e-09 Force max component initial, final = 4.38355e-07 1.97326e-09 Final line search alpha, max atom move = 0.5 9.86628e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52612 | 0.52612 | 0.52612 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Other | | 0.06258 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174257 -198.17151 -198.17151 2.8989753e-05 0.00013666789 2.2786769e-05 -7.2485399e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174257 -198.17151 -198.17151 2.8989753e-05 0.00013666789 2.2786769e-05 -7.2485399e-05 -198.17151 0 174292 -198.17151 -198.17151 -6.091925e-06 -7.4410616e-06 -7.2915974e-06 -3.5431159e-06 -198.17151 0 Loop time of 0.584843 on 1 procs for 35 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 = -198.171511202 -198.171511202 -198.171511202 Force two-norm initial, final = 5.17766e-07 3.64965e-08 Force max component initial, final = 4.38536e-07 2.38767e-08 Final line search alpha, max atom move = 1 2.38767e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Other | | 0.03803 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174292 -198.17151 -198.17151 2.2897415e-05 0.00012921747 1.5424338e-05 -7.5949557e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174292 -198.17151 -198.17151 2.2897415e-05 0.00012921747 1.5424338e-05 -7.5949557e-05 -198.17151 0 174300 -198.17151 -198.17151 2.2474759e-08 1.8051291e-06 1.4658924e-06 -3.2035972e-06 -198.17151 0 174400 -198.17151 -198.17151 4.9750375e-09 3.7054002e-09 -1.4852666e-08 2.6072378e-08 -198.17151 0 174447 -198.17151 -198.17151 -1.4262492e-09 -7.8811349e-09 -9.2280472e-10 4.5251921e-09 -198.17151 0 Loop time of 2.56058 on 1 procs for 155 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 = -198.171511171 -198.171511171 -198.171511171 Force two-norm initial, final = 5.00065e-07 3.18975e-11 Force max component initial, final = 4.1463e-07 2.52888e-11 Final line search alpha, max atom move = 1 2.52888e-11 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4711 | 2.4711 | 2.4711 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076809 | 0.0076809 | 0.0076809 | 0.0 | 0.30 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.08142 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174447 -198.17151 -198.17151 2.8983729e-05 0.00013668451 2.2693897e-05 -7.2427217e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174447 -198.17151 -198.17151 2.8983729e-05 0.00013668451 2.2693897e-05 -7.2427217e-05 -198.17151 0 174500 -198.17151 -198.17151 -9.8157795e-06 -1.6993779e-05 -5.0733362e-06 -7.3802237e-06 -198.17151 0 174512 -198.17151 -198.17151 -4.0576125e-09 1.3511991e-07 -1.1193411e-07 -3.5358633e-08 -198.17151 0 Loop time of 1.08449 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151114 -198.17151114 -198.17151114 Force two-norm initial, final = 5.17668e-07 2.54315e-09 Force max component initial, final = 4.3859e-07 6.63433e-10 Final line search alpha, max atom move = 0.5 3.31716e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95693 | 0.95693 | 0.95693 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039903 | 0.039903 | 0.039903 | 0.0 | 3.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Other | | 0.08749 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174512 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174512 -198.17151 -198.17151 2.8976959e-05 0.00013686132 2.256192e-05 -7.2492363e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174512 -198.17151 -198.17151 2.8976959e-05 0.00013686132 2.256192e-05 -7.2492363e-05 -198.17151 0 174600 -198.17151 -198.17151 -5.2610746e-06 -1.0290116e-06 -1.6243961e-06 -1.3129816e-05 -198.17151 0 174700 -198.17151 -198.17151 1.8541501e-06 9.9728559e-07 1.3498584e-06 3.2153064e-06 -198.17151 0 174775 -198.17151 -198.17151 1.1153184e-06 1.5362522e-06 1.3495351e-06 4.6016801e-07 -198.17151 0 Loop time of 4.30286 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511109 -198.171511109 -198.171511109 Force two-norm initial, final = 5.18177e-07 7.19102e-09 Force max component initial, final = 4.39157e-07 4.92949e-09 Final line search alpha, max atom move = 1 4.92949e-09 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9481 | 3.9481 | 3.9481 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094209 | 0.094209 | 0.094209 | 0.0 | 2.19 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.01 Other | | 0.2599 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 174775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174775 -198.17151 -198.17151 3.0092184e-05 0.00013829635 2.4002353e-05 -7.2022146e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174775 -198.17151 -198.17151 3.0092184e-05 0.00013829635 2.4002353e-05 -7.2022146e-05 -198.17151 0 174800 -198.17151 -198.17151 -2.4235106e-07 -9.0486331e-07 6.9166777e-08 1.0864334e-07 -198.17151 0 174900 -198.17151 -198.17151 3.8624172e-08 3.4827223e-08 5.933561e-08 2.1709683e-08 -198.17151 0 175000 -198.17151 -198.17151 -5.1963033e-09 -5.775926e-09 -8.9087686e-10 -8.922107e-09 -198.17151 0 175093 -198.17151 -198.17151 1.0138055e-09 9.3828848e-11 1.4915442e-09 1.4560433e-09 -198.17151 0 Loop time of 5.19833 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511077 -198.171511077 -198.171511077 Force two-norm initial, final = 5.22074e-07 9.71071e-12 Force max component initial, final = 4.43762e-07 4.78603e-12 Final line search alpha, max atom move = 1 4.78603e-12 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7952 | 4.7952 | 4.7952 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 2.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.01 Other | | 0.2891 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 175093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175093 -198.17151 -198.17151 2.8973749e-05 0.00013679408 2.263328e-05 -7.2506111e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175093 -198.17151 -198.17151 2.8973749e-05 0.00013679408 2.263328e-05 -7.2506111e-05 -198.17151 0 175100 -198.17151 -198.17151 -2.2631134e-06 -6.599902e-05 5.1334447e-05 7.8752333e-06 -198.17151 0 175200 -198.17151 -198.17151 -4.2356697e-08 -2.0872187e-07 -2.5207902e-07 3.337308e-07 -198.17151 0 175300 -198.17151 -198.17151 4.8315932e-09 -3.9099529e-09 3.1551587e-11 1.8373181e-08 -198.17151 0 175400 -198.17151 -198.17151 9.9314263e-09 -5.8822868e-09 2.4628765e-08 1.1047801e-08 -198.17151 0 175423 -198.17151 -198.17151 -1.6115646e-09 -2.3080961e-09 -2.609642e-10 -2.2656334e-09 -198.17151 0 Loop time of 5.39211 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511046 -198.171511046 -198.171511046 Force two-norm initial, final = 5.18054e-07 1.40306e-11 Force max component initial, final = 4.38941e-07 7.40616e-12 Final line search alpha, max atom move = 1 7.40616e-12 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0679 | 5.0679 | 5.0679 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052962 | 0.052962 | 0.052962 | 0.0 | 0.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Other | | 0.2704 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 175423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175423 -198.17151 -198.17151 2.8966974e-05 0.0001368255 2.2610513e-05 -7.253509e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175423 -198.17151 -198.17151 2.8966974e-05 0.0001368255 2.2610513e-05 -7.253509e-05 -198.17151 0 175500 -198.17151 -198.17151 1.0097981e-07 4.7450922e-07 -2.6058879e-07 8.9019005e-08 -198.17151 0 175600 -198.17151 -198.17151 -6.8230394e-08 -1.8535156e-07 -3.1584846e-07 2.9650883e-07 -198.17151 0 175700 -198.17151 -198.17151 -5.6163053e-09 -2.4445213e-08 1.0690808e-08 -3.094511e-09 -198.17151 0 175800 -198.17151 -198.17151 -2.9960383e-08 -7.2264822e-08 3.0018257e-08 -4.7634584e-08 -198.17151 0 175846 -198.17151 -198.17151 2.0783058e-10 3.355706e-09 -1.0224689e-09 -1.7097454e-09 -198.17151 0 Loop time of 6.96867 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 = -198.171511015 -198.171511015 -198.171511015 Force two-norm initial, final = 5.18171e-07 1.68316e-11 Force max component initial, final = 4.39042e-07 1.07677e-11 Final line search alpha, max atom move = 1 1.07677e-11 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4695 | 6.4695 | 6.4695 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13116 | 0.13116 | 0.13116 | 0.0 | 1.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.021255 | 0.021255 | 0.021255 | 0.0 | 0.31 Other | | 0.3466 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 175846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175846 -198.17151 -198.17151 2.8964652e-05 0.00013686505 2.2588694e-05 -7.2559791e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175846 -198.17151 -198.17151 2.8964652e-05 0.00013686505 2.2588694e-05 -7.2559791e-05 -198.17151 0 175883 -198.17151 -198.17151 2.0063334e-09 2.1841312e-08 -8.3660875e-08 6.7838563e-08 -198.17151 0 Loop time of 0.611503 on 1 procs for 37 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 = -198.171510984 -198.171510984 -198.171510984 Force two-norm initial, final = 5.18304e-07 4.84399e-09 Force max component initial, final = 4.39169e-07 1.99563e-09 Final line search alpha, max atom move = 0.5 9.97813e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54669 | 0.54669 | 0.54669 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Other | | 0.04243 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 175883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175883 -198.17151 -198.17151 2.896229e-05 0.00013691737 2.2484992e-05 -7.2515495e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175883 -198.17151 -198.17151 2.896229e-05 0.00013691737 2.2484992e-05 -7.2515495e-05 -198.17151 0 175900 -198.17151 -198.17151 5.6880495e-08 -5.9833985e-06 -4.7933449e-06 1.0947385e-05 -198.17151 0 176000 -198.17151 -198.17151 -2.1433172e-06 -4.0176843e-06 -6.9597597e-07 -1.7162913e-06 -198.17151 0 176077 -198.17151 -198.17151 -5.5895278e-07 -3.4627564e-06 7.5638623e-07 1.0295119e-06 -198.17151 0 Loop time of 3.20089 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510953 -198.171510953 -198.171510953 Force two-norm initial, final = 5.18357e-07 1.31237e-08 Force max component initial, final = 4.39337e-07 1.11112e-08 Final line search alpha, max atom move = 1 1.11112e-08 Iterations, force evaluations = 194 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.042 | 3.042 | 3.042 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050555 | 0.050555 | 0.050555 | 0.0 | 1.58 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Other | | 0.1079 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176077 -198.17151 -198.17151 2.8397207e-05 0.00013346668 2.3304011e-05 -7.1579066e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176077 -198.17151 -198.17151 2.8397207e-05 0.00013346668 2.3304011e-05 -7.1579066e-05 -198.17151 0 176100 -198.17151 -198.17151 -2.5293511e-08 -7.2758889e-06 -5.2707543e-06 1.2470763e-05 -198.17151 0 176200 -198.17151 -198.17151 -1.0153575e-07 -1.3771574e-07 -7.6272856e-08 -9.0618648e-08 -198.17151 0 176300 -198.17151 -198.17151 2.8393732e-09 -1.8470323e-08 2.8596716e-08 -1.6082731e-09 -198.17151 0 176380 -198.17151 -198.17151 1.463648e-09 -2.9112066e-09 3.1437841e-09 4.1583665e-09 -198.17151 0 Loop time of 4.99924 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510922 -198.171510922 -198.171510922 Force two-norm initial, final = 5.08004e-07 2.70893e-11 Force max component initial, final = 4.28264e-07 1.33433e-11 Final line search alpha, max atom move = 1 1.33433e-11 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6833 | 4.6833 | 4.6833 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 2.26 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.01 Other | | 0.2022 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176380 -198.17151 -198.17151 2.8953465e-05 0.00013696035 2.2529794e-05 -7.2629745e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176380 -198.17151 -198.17151 2.8953465e-05 0.00013696035 2.2529794e-05 -7.2629745e-05 -198.17151 0 176400 -198.17151 -198.17151 6.2543541e-06 -1.5315581e-05 2.6842319e-05 7.236324e-06 -198.17151 0 176500 -198.17151 -198.17151 3.1369183e-08 8.9248121e-09 2.9815683e-08 5.5367053e-08 -198.17151 0 176574 -198.17151 -198.17151 2.905063e-09 2.1392562e-09 3.5914985e-09 2.9844344e-09 -198.17151 0 Loop time of 3.15781 on 1 procs for 194 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510891 -198.171510891 -198.171510891 Force two-norm initial, final = 5.18639e-07 2.27187e-11 Force max component initial, final = 4.39475e-07 1.15243e-11 Final line search alpha, max atom move = 1 1.15243e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9673 | 2.9673 | 2.9673 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 0.30 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Other | | 0.1805 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176574 -198.17151 -198.17151 2.8950743e-05 0.00013699925 2.2509124e-05 -7.2656148e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176574 -198.17151 -198.17151 2.8950743e-05 0.00013699925 2.2509124e-05 -7.2656148e-05 -198.17151 0 176600 -198.17151 -198.17151 -1.6366671e-07 -1.0889494e-05 1.0981238e-05 -5.8274499e-07 -198.17151 0 176610 -198.17151 -198.17151 1.0297499e-08 -8.1063545e-08 -3.9751633e-08 1.5170767e-07 -198.17151 0 Loop time of 0.610055 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151086 -198.17151086 -198.17151086 Force two-norm initial, final = 5.18775e-07 4.86747e-09 Force max component initial, final = 4.396e-07 1.9938e-09 Final line search alpha, max atom move = 0.5 9.96898e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54555 | 0.54555 | 0.54555 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.0625 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176610 -198.17151 -198.17151 2.8953992e-05 0.00013694989 2.2444813e-05 -7.253273e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176610 -198.17151 -198.17151 2.8953992e-05 0.00013694989 2.2444813e-05 -7.253273e-05 -198.17151 0 176633 -198.17151 -198.17151 3.9482401e-06 4.1164393e-06 4.3040456e-06 3.4242355e-06 -198.17151 0 Loop time of 0.379735 on 1 procs for 23 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510829 -198.171510829 -198.171510829 Force two-norm initial, final = 5.18453e-07 2.50358e-08 Force max component initial, final = 4.39441e-07 1.38107e-08 Final line search alpha, max atom move = 1 1.38107e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35872 | 0.35872 | 0.35872 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 4.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Other | | 0.003537 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176633 -198.17151 -198.17151 3.2887804e-05 0.00014118129 2.6767579e-05 -6.9285457e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176633 -198.17151 -198.17151 3.2887804e-05 0.00014118129 2.6767579e-05 -6.9285457e-05 -198.17151 0 176700 -198.17151 -198.17151 -2.1819306e-07 -1.0314635e-05 1.5624274e-05 -5.9642182e-06 -198.17151 0 176754 -198.17151 -198.17151 1.2331234e-08 1.5609613e-08 1.6351303e-08 5.0327862e-09 -198.17151 0 Loop time of 1.99912 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510798 -198.171510798 -198.171510798 Force two-norm initial, final = 5.2771e-07 7.65804e-11 Force max component initial, final = 4.53019e-07 5.24676e-11 Final line search alpha, max atom move = 1 5.24676e-11 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8233 | 1.8233 | 1.8233 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 1.32 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Other | | 0.1491 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176754 -198.17151 -198.17151 2.8947754e-05 0.00013711435 2.245883e-05 -7.2729915e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176754 -198.17151 -198.17151 2.8947754e-05 0.00013711435 2.245883e-05 -7.2729915e-05 -198.17151 0 176794 -198.17151 -198.17151 7.7772882e-09 7.4556418e-09 -8.3469307e-09 2.4223153e-08 -198.17151 0 Loop time of 0.65989 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510766 -198.171510766 -198.171510766 Force two-norm initial, final = 5.19173e-07 5.12362e-09 Force max component initial, final = 4.39969e-07 1.54314e-09 Final line search alpha, max atom move = 0.5 7.71572e-10 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63135 | 0.63135 | 0.63135 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022378 | 0.022378 | 0.022378 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Other | | 0.006083 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 176794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176794 -198.17151 -198.17151 2.8939037e-05 0.00013713999 2.2413124e-05 -7.2736002e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176794 -198.17151 -198.17151 2.8939037e-05 0.00013713999 2.2413124e-05 -7.2736002e-05 -198.17151 0 176800 -198.17151 -198.17151 -5.3309368e-06 -5.5036132e-06 -5.4074263e-06 -5.081771e-06 -198.17151 0 176900 -198.17151 -198.17151 2.6175332e-09 7.0196407e-09 1.7838848e-09 -9.5092602e-10 -198.17151 0 177000 -198.17151 -198.17151 7.8492351e-09 6.0905922e-09 5.513679e-09 1.1943434e-08 -198.17151 0 177100 -198.17151 -198.17151 4.9742274e-09 1.3994847e-08 8.8303486e-09 -7.9025133e-09 -198.17151 0 177122 -198.17151 -198.17151 3.3567519e-09 6.7520064e-09 3.8715649e-09 -5.533155e-10 -198.17151 0 Loop time of 5.45018 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 = -198.171510735 -198.171510735 -198.171510735 Force two-norm initial, final = 5.19248e-07 3.46996e-11 Force max component initial, final = 4.40051e-07 2.16657e-11 Final line search alpha, max atom move = 1 2.16657e-11 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9733 | 4.9733 | 4.9733 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090174 | 0.090174 | 0.090174 | 0.0 | 1.65 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.01 Other | | 0.3858 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177122 -198.17151 -198.17151 2.8930469e-05 0.00013717318 2.2404307e-05 -7.2786082e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177122 -198.17151 -198.17151 2.8930469e-05 0.00013717318 2.2404307e-05 -7.2786082e-05 -198.17151 0 177200 -198.17151 -198.17151 3.5307215e-06 1.1151842e-05 -4.29786e-06 3.7381819e-06 -198.17151 0 177236 -198.17151 -198.17151 3.6644269e-08 2.8391529e-08 7.7097666e-08 4.4436117e-09 -198.17151 0 Loop time of 1.92532 on 1 procs for 114 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 = -198.171510704 -198.171510704 -198.171510704 Force two-norm initial, final = 5.19392e-07 2.73539e-10 Force max component initial, final = 4.40158e-07 2.47389e-10 Final line search alpha, max atom move = 1 2.47389e-10 Iterations, force evaluations = 114 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062834 | 0.062834 | 0.062834 | 0.0 | 3.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Other | | 0.07893 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177236 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177236 -198.17151 -198.17151 2.8959606e-05 0.00013722871 2.2456492e-05 -7.2806382e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177236 -198.17151 -198.17151 2.8959606e-05 0.00013722871 2.2456492e-05 -7.2806382e-05 -198.17151 0 177260 -198.17151 -198.17151 -4.0045777e-07 -8.7045728e-06 -1.4447071e-05 2.195027e-05 -198.17151 0 Loop time of 0.399417 on 1 procs for 24 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510673 -198.171510673 -198.171510673 Force two-norm initial, final = 5.19591e-07 8.90258e-08 Force max component initial, final = 4.40336e-07 7.04335e-08 Final line search alpha, max atom move = 1 7.04335e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37803 | 0.37803 | 0.37803 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Other | | 0.02017 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177260 -198.17151 -198.17151 2.8518384e-05 0.0001285296 7.9112907e-06 -5.0885741e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177260 -198.17151 -198.17151 2.8518384e-05 0.0001285296 7.9112907e-06 -5.0885741e-05 -198.17151 0 177300 -198.17151 -198.17151 -3.9489425e-06 3.2667778e-05 -3.3358566e-06 -4.1178748e-05 -198.17151 0 177378 -198.17151 -198.17151 1.5980505e-08 2.3571271e-08 1.7846599e-08 6.5236455e-09 -198.17151 0 Loop time of 1.97379 on 1 procs for 118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510642 -198.171510642 -198.171510642 Force two-norm initial, final = 4.62328e-07 9.85943e-11 Force max component initial, final = 4.12423e-07 7.56349e-11 Final line search alpha, max atom move = 1 7.56349e-11 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8147 | 1.8147 | 1.8147 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087422 | 0.087422 | 0.087422 | 0.0 | 4.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Other | | 0.07139 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177378 -198.17151 -198.17151 2.8930651e-05 0.00013729157 2.2355147e-05 -7.2854761e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177378 -198.17151 -198.17151 2.8930651e-05 0.00013729157 2.2355147e-05 -7.2854761e-05 -198.17151 0 177400 -198.17151 -198.17151 -7.8545491e-09 5.2219123e-07 -1.7706023e-07 -3.6869464e-07 -198.17151 0 177467 -198.17151 -198.17151 -5.274756e-06 -4.7469615e-06 -8.2620648e-06 -2.8152417e-06 -198.17151 0 Loop time of 1.44257 on 1 procs for 89 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510611 -198.171510611 -198.171510611 Force two-norm initial, final = 5.19791e-07 3.20677e-08 Force max component initial, final = 4.40538e-07 2.65111e-08 Final line search alpha, max atom move = 1 2.65111e-08 Iterations, force evaluations = 89 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043592 | 0.0043592 | 0.0043592 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Other | | 0.07469 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177467 -198.17151 -198.17151 2.3635794e-05 0.00013255497 1.4054224e-05 -7.5701816e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177467 -198.17151 -198.17151 2.3635794e-05 0.00013255497 1.4054224e-05 -7.5701816e-05 -198.17151 0 177474 -198.17151 -198.17151 -3.4200743e-06 -1.9442024e-05 5.3733301e-05 -4.4551501e-05 -198.17151 0 Loop time of 0.12268 on 1 procs for 7 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 = -198.17151058 -198.17151058 -198.17151058 Force two-norm initial, final = 5.08204e-07 2.33647e-07 Force max component initial, final = 4.25339e-07 1.72418e-07 Final line search alpha, max atom move = 1 1.72418e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12114 | 0.12114 | 0.12114 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Other | | 0.001147 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177474 -198.17151 -198.17151 2.5486283e-05 0.00011789369 7.6028525e-05 -0.00011746337 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177474 -198.17151 -198.17151 2.5486283e-05 0.00011789369 7.6028525e-05 -0.00011746337 -198.17151 0 177500 -198.17151 -198.17151 -2.2751154e-06 -5.0568967e-06 8.5752735e-07 -2.625977e-06 -198.17151 0 177600 -198.17151 -198.17151 5.7650147e-10 7.294454e-10 -4.3703073e-10 1.4370897e-09 -198.17151 0 177667 -198.17151 -198.17151 -1.0744496e-08 -1.4606469e-08 -1.444221e-08 -3.1848069e-09 -198.17151 0 Loop time of 3.22505 on 1 procs for 193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510549 -198.171510549 -198.171510549 Force two-norm initial, final = 6.01266e-07 6.72062e-11 Force max component initial, final = 3.78294e-07 4.68689e-11 Final line search alpha, max atom move = 1 4.68689e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0051 | 3.0051 | 3.0051 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050635 | 0.050635 | 0.050635 | 0.0 | 1.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.01 Other | | 0.1689 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 177667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177667 -198.17151 -198.17151 2.8891494e-05 0.00013735501 2.2259807e-05 -7.2940336e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177667 -198.17151 -198.17151 2.8891494e-05 0.00013735501 2.2259807e-05 -7.2940336e-05 -198.17151 0 177700 -198.17151 -198.17151 -1.9906396e-08 2.8592553e-08 -8.3227638e-08 -5.0841023e-09 -198.17151 0 177800 -198.17151 -198.17151 7.1214176e-10 1.6895052e-09 -1.850541e-09 2.2974611e-09 -198.17151 0 177900 -198.17151 -198.17151 6.9045724e-10 1.2390529e-10 7.7653601e-10 1.1709304e-09 -198.17151 0 178000 -198.17151 -198.17151 1.3360795e-10 8.9515234e-11 -2.7217717e-09 3.0330803e-09 -198.17151 0 178003 -198.17151 -198.17151 3.5297259e-10 -2.0431716e-10 5.3714682e-10 7.2608811e-10 -198.17151 0 Loop time of 5.50172 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510518 -198.171510518 -198.171510518 Force two-norm initial, final = 5.20046e-07 3.71007e-12 Force max component initial, final = 4.40741e-07 2.32985e-12 Final line search alpha, max atom move = 1 2.32985e-12 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1273 | 5.1273 | 5.1273 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093905 | 0.093905 | 0.093905 | 0.0 | 1.71 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.01 Other | | 0.2795 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 178003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178003 -198.17151 -198.17151 2.889846e-05 0.00013740327 2.2253756e-05 -7.2961642e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178003 -198.17151 -198.17151 2.889846e-05 0.00013740327 2.2253756e-05 -7.2961642e-05 -198.17151 0 178100 -198.17151 -198.17151 -2.0382144e-07 -6.303705e-09 4.5750463e-08 -6.5091109e-07 -198.17151 0 178200 -198.17151 -198.17151 -5.0129031e-07 -2.3341214e-07 -2.4043414e-07 -1.0300247e-06 -198.17151 0 178300 -198.17151 -198.17151 -3.4773525e-09 -4.5232159e-09 -2.5219288e-09 -3.3869127e-09 -198.17151 0 178355 -198.17151 -198.17151 7.1960584e-10 1.8936205e-09 8.4079935e-10 -5.7560238e-10 -198.17151 0 Loop time of 5.73617 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510488 -198.171510488 -198.171510488 Force two-norm initial, final = 5.20206e-07 8.7264e-12 Force max component initial, final = 4.40896e-07 6.0762e-12 Final line search alpha, max atom move = 1 6.0762e-12 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2896 | 5.2896 | 5.2896 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074413 | 0.074413 | 0.074413 | 0.0 | 1.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.01 Other | | 0.3714 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 178355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178355 -198.17151 -198.17151 2.8894663e-05 0.00013743923 2.2232995e-05 -7.2988236e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178355 -198.17151 -198.17151 2.8894663e-05 0.00013743923 2.2232995e-05 -7.2988236e-05 -198.17151 0 178400 -198.17151 -198.17151 -3.1042058e-08 2.1362849e-06 -2.6309193e-06 4.0150818e-07 -198.17151 0 178500 -198.17151 -198.17151 1.0830115e-08 -4.4691974e-08 5.7401101e-08 1.9781218e-08 -198.17151 0 178600 -198.17151 -198.17151 7.5885469e-11 8.7420306e-10 -3.2164649e-11 -6.1438201e-10 -198.17151 0 178633 -198.17151 -198.17151 -7.7836396e-10 -5.6394317e-10 -8.0758698e-10 -9.6356173e-10 -198.17151 0 Loop time of 4.5398 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510457 -198.171510457 -198.171510457 Force two-norm initial, final = 5.20333e-07 6.11344e-12 Force max component initial, final = 4.41012e-07 3.09185e-12 Final line search alpha, max atom move = 1 3.09185e-12 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1975 | 4.1975 | 4.1975 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091059 | 0.091059 | 0.091059 | 0.0 | 2.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.01 Other | | 0.2506 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 178633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178633 -198.17151 -198.17151 2.8889032e-05 0.00013747062 2.2210352e-05 -7.3013881e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178633 -198.17151 -198.17151 2.8889032e-05 0.00013747062 2.2210352e-05 -7.3013881e-05 -198.17151 0 178700 -198.17151 -198.17151 -4.1963682e-08 2.4415698e-07 1.3439245e-07 -5.0444047e-07 -198.17151 0 178800 -198.17151 -198.17151 -2.1303247e-09 -3.3927299e-09 -5.2349349e-09 2.2366907e-09 -198.17151 0 178900 -198.17151 -198.17151 -7.0279052e-10 -1.2862833e-09 -9.4418186e-10 1.2209359e-10 -198.17151 0 178919 -198.17151 -198.17151 1.7617373e-10 -1.140278e-09 -2.3682093e-09 4.0370084e-09 -198.17151 0 Loop time of 4.68037 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510426 -198.171510426 -198.171510426 Force two-norm initial, final = 5.20446e-07 1.56118e-11 Force max component initial, final = 4.41112e-07 1.29539e-11 Final line search alpha, max atom move = 1 1.29539e-11 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2868 | 4.2868 | 4.2868 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092321 | 0.092321 | 0.092321 | 0.0 | 1.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.01 Other | | 0.3005 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 178919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178919 -198.17151 -198.17151 2.8885833e-05 0.00013750389 2.2187769e-05 -7.303416e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178919 -198.17151 -198.17151 2.8885833e-05 0.00013750389 2.2187769e-05 -7.303416e-05 -198.17151 0 178992 -198.17151 -198.17151 6.2831212e-09 1.0197433e-09 7.4802313e-09 1.0349389e-08 -198.17151 0 Loop time of 1.20096 on 1 procs for 73 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510395 -198.171510395 -198.171510395 Force two-norm initial, final = 5.20557e-07 1.36757e-09 Force max component initial, final = 4.41219e-07 4.62221e-10 Final line search alpha, max atom move = 0.5 2.3111e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040363 | 0.040363 | 0.040363 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Other | | 0.03163 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 178992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178992 -198.17151 -198.17151 2.8887786e-05 0.00013753991 2.2176575e-05 -7.3053123e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178992 -198.17151 -198.17151 2.8887786e-05 0.00013753991 2.2176575e-05 -7.3053123e-05 -198.17151 0 179000 -198.17151 -198.17151 -1.7985979e-08 -2.393478e-06 2.7560814e-06 -4.1656135e-07 -198.17151 0 179034 -198.17151 -198.17151 2.0302629e-07 6.9816723e-07 -3.0814848e-07 2.1906012e-07 -198.17151 0 Loop time of 0.706216 on 1 procs for 42 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510364 -198.171510364 -198.171510364 Force two-norm initial, final = 5.20731e-07 6.14435e-09 Force max component initial, final = 4.41335e-07 2.24026e-09 Final line search alpha, max atom move = 0.5 1.12013e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6201 | 0.6201 | 0.6201 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Other | | 0.08383 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179034 -198.17151 -198.17151 2.9080395e-05 0.00013827094 2.1839899e-05 -7.2869651e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179034 -198.17151 -198.17151 2.9080395e-05 0.00013827094 2.1839899e-05 -7.2869651e-05 -198.17151 0 179051 -198.17151 -198.17151 1.5044381e-09 -1.0403607e-06 1.0976909e-06 -5.2816902e-08 -198.17151 0 Loop time of 0.281369 on 1 procs for 17 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 = -198.171510333 -198.171510333 -198.171510333 Force two-norm initial, final = 5.22291e-07 1.21323e-08 Force max component initial, final = 4.4368e-07 3.67589e-09 Final line search alpha, max atom move = 1 3.67589e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27782 | 0.27782 | 0.27782 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Other | | 0.00263 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179051 -198.17151 -198.17151 2.8874705e-05 0.00013656627 2.3224669e-05 -7.3166821e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179051 -198.17151 -198.17151 2.8874705e-05 0.00013656627 2.3224669e-05 -7.3166821e-05 -198.17151 0 179100 -198.17151 -198.17151 -1.5559059e-06 -1.4532127e-06 -1.6276824e-06 -1.5868228e-06 -198.17151 0 179141 -198.17151 -198.17151 2.9506746e-10 -7.1723994e-10 -1.1132139e-09 2.7156562e-09 -198.17151 0 Loop time of 1.45798 on 1 procs for 90 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510302 -198.171510302 -198.171510302 Force two-norm initial, final = 5.18777e-07 3.02333e-11 Force max component initial, final = 4.3821e-07 8.71393e-12 Final line search alpha, max atom move = 1 8.71393e-12 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Other | | 0.04636 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179141 -198.17151 -198.17151 2.8869351e-05 0.00013763981 2.2104821e-05 -7.3136577e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179141 -198.17151 -198.17151 2.8869351e-05 0.00013763981 2.2104821e-05 -7.3136577e-05 -198.17151 0 179200 -198.17151 -198.17151 1.0452759e-05 1.044363e-05 1.0273712e-05 1.0640935e-05 -198.17151 0 179300 -198.17151 -198.17151 -3.9258102e-09 1.5175276e-09 -7.4243541e-09 -5.8706042e-09 -198.17151 0 179351 -198.17151 -198.17151 1.0669121e-09 -5.1890891e-10 1.6516787e-09 2.0679664e-09 -198.17151 0 Loop time of 3.43807 on 1 procs for 210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510271 -198.171510271 -198.171510271 Force two-norm initial, final = 5.21039e-07 1.1504e-11 Force max component initial, final = 4.41655e-07 6.63564e-12 Final line search alpha, max atom move = 1 6.63564e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2196 | 3.2196 | 3.2196 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051169 | 0.051169 | 0.051169 | 0.0 | 1.49 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.01 Other | | 0.1668 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179351 -198.17151 -198.17151 2.886598e-05 0.00013767383 2.2086598e-05 -7.3162488e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179351 -198.17151 -198.17151 2.886598e-05 0.00013767383 2.2086598e-05 -7.3162488e-05 -198.17151 0 179388 -198.17151 -198.17151 -4.741311e-07 -4.4655658e-07 -4.4583511e-07 -5.3000162e-07 -198.17151 0 Loop time of 0.614713 on 1 procs for 37 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151024 -198.17151024 -198.17151024 Force two-norm initial, final = 5.21162e-07 5.51428e-09 Force max component initial, final = 4.41764e-07 1.99486e-09 Final line search alpha, max atom move = 0.5 9.97429e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57031 | 0.57031 | 0.57031 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.02612 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179388 -198.17151 -198.17151 2.8386644e-05 0.00013726167 2.1618103e-05 -7.3719844e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179388 -198.17151 -198.17151 2.8386644e-05 0.00013726167 2.1618103e-05 -7.3719844e-05 -198.17151 0 179400 -198.17151 -198.17151 9.2292745e-08 -3.8957727e-06 -3.2186093e-06 7.3912603e-06 -198.17151 0 179500 -198.17151 -198.17151 -4.1268029e-08 -6.4855869e-08 -2.6584619e-08 -3.2363598e-08 -198.17151 0 179600 -198.17151 -198.17151 6.5541631e-09 2.0987196e-09 7.721184e-09 9.8425856e-09 -198.17151 0 179664 -198.17151 -198.17151 3.2706461e-09 -3.05917e-09 4.0154452e-09 8.8556632e-09 -198.17151 0 Loop time of 4.51652 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510209 -198.171510209 -198.171510209 Force two-norm initial, final = 5.20665e-07 3.3047e-11 Force max component initial, final = 4.40442e-07 2.84158e-11 Final line search alpha, max atom move = 1 2.84158e-11 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2194 | 4.2194 | 4.2194 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050276 | 0.050276 | 0.050276 | 0.0 | 1.11 Output | 0.020457 | 0.020457 | 0.020457 | 0.0 | 0.45 Modify | 0.020933 | 0.020933 | 0.020933 | 0.0 | 0.46 Other | | 0.2054 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179664 -198.17151 -198.17151 2.8859868e-05 0.00013773899 2.2046893e-05 -7.3206279e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179664 -198.17151 -198.17151 2.8859868e-05 0.00013773899 2.2046893e-05 -7.3206279e-05 -198.17151 0 179700 -198.17151 -198.17151 -1.8533179e-06 -6.8743533e-06 3.477415e-06 -2.1630153e-06 -198.17151 0 179721 -198.17151 -198.17151 7.4196672e-08 4.5247766e-06 4.1356814e-06 -8.437868e-06 -198.17151 0 Loop time of 0.942099 on 1 procs for 57 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510179 -198.171510179 -198.171510179 Force two-norm initial, final = 5.21386e-07 3.36533e-08 Force max component initial, final = 4.41973e-07 2.70752e-08 Final line search alpha, max atom move = 1 2.70752e-08 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85261 | 0.85261 | 0.85261 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059999 | 0.059999 | 0.059999 | 0.0 | 6.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Other | | 0.02933 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179721 -198.17151 -198.17151 2.8926673e-05 0.0001423007 2.6157544e-05 -8.1678224e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179721 -198.17151 -198.17151 2.8926673e-05 0.0001423007 2.6157544e-05 -8.1678224e-05 -198.17151 0 179800 -198.17151 -198.17151 -3.3731764e-08 -1.0486931e-07 -1.1433055e-07 1.1800457e-07 -198.17151 0 179900 -198.17151 -198.17151 3.4460217e-09 8.2062308e-09 -4.7150695e-09 6.8469037e-09 -198.17151 0 179963 -198.17151 -198.17151 1.5034188e-09 4.5865112e-09 3.4038963e-09 -3.4801511e-09 -198.17151 0 Loop time of 3.99617 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510148 -198.171510148 -198.171510148 Force two-norm initial, final = 5.48249e-07 2.2206e-11 Force max component initial, final = 4.56611e-07 1.47171e-11 Final line search alpha, max atom move = 1 1.47171e-11 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7301 | 3.7301 | 3.7301 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052796 | 0.052796 | 0.052796 | 0.0 | 1.32 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01 Other | | 0.2127 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 179963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179963 -198.17151 -198.17151 2.8849849e-05 0.00013781443 2.2004231e-05 -7.3269109e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179963 -198.17151 -198.17151 2.8849849e-05 0.00013781443 2.2004231e-05 -7.3269109e-05 -198.17151 0 180000 -198.17151 -198.17151 -2.0151232e-06 -3.4793227e-06 -2.2915673e-06 -2.7447959e-07 -198.17151 0 180100 -198.17151 -198.17151 3.1359311e-07 -2.1531751e-06 2.4498999e-06 6.4405446e-07 -198.17151 0 180200 -198.17151 -198.17151 4.4915779e-06 3.7410296e-06 4.6229608e-06 5.1107432e-06 -198.17151 0 180300 -198.17151 -198.17151 1.2566707e-07 7.0834671e-07 -3.9761472e-08 -2.9158401e-07 -198.17151 0 180400 -198.17151 -198.17151 2.2229848e-08 6.0463451e-08 -9.2459935e-09 1.5472086e-08 -198.17151 0 180500 -198.17151 -198.17151 -1.2250418e-09 -1.5764593e-09 -2.2278582e-09 1.2919197e-10 -198.17151 0 180508 -198.17151 -198.17151 -1.0338842e-09 -2.6486888e-09 3.0201662e-10 -7.549805e-10 -198.17151 0 Loop time of 8.85708 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510117 -198.171510117 -198.171510117 Force two-norm initial, final = 5.21664e-07 1.00579e-11 Force max component initial, final = 4.42215e-07 8.49905e-12 Final line search alpha, max atom move = 1 8.49905e-12 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1178 | 8.1178 | 8.1178 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 1.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.24 Other | | 0.5562 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180508 -198.17151 -198.17151 2.884314e-05 0.00013784101 2.1980066e-05 -7.3291661e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180508 -198.17151 -198.17151 2.884314e-05 0.00013784101 2.1980066e-05 -7.3291661e-05 -198.17151 0 180600 -198.17151 -198.17151 4.2770191e-10 1.8277924e-10 1.7222013e-09 -6.2187484e-10 -198.17151 0 180673 -198.17151 -198.17151 -2.618548e-10 -1.5386589e-09 -1.4353956e-09 2.18849e-09 -198.17151 0 Loop time of 2.67924 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510086 -198.171510086 -198.171510086 Force two-norm initial, final = 5.2176e-07 1.78095e-11 Force max component initial, final = 4.42301e-07 7.02237e-12 Final line search alpha, max atom move = 1 7.02237e-12 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5762 | 2.5762 | 2.5762 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081248 | 0.0081248 | 0.0081248 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Other | | 0.09452 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180673 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180673 -198.17151 -198.17151 2.8839755e-05 0.00013787596 2.195729e-05 -7.3313986e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180673 -198.17151 -198.17151 2.8839755e-05 0.00013787596 2.195729e-05 -7.3313986e-05 -198.17151 0 180676 -198.17151 -198.17151 -1.6639646e-05 -6.9475233e-05 0.00010065109 -8.1094793e-05 -198.17151 0 Loop time of 0.0669811 on 1 procs for 3 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 = -198.171510055 -198.171510055 -198.171510055 Force two-norm initial, final = 5.21879e-07 4.84679e-07 Force max component initial, final = 4.42413e-07 3.22967e-07 Final line search alpha, max atom move = 1 3.22967e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066289 | 0.066289 | 0.066289 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.01 Other | | 0.0005052 | | | 0.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180676 -198.17151 -198.17151 1.219625e-05 6.8436125e-05 0.00012258881 -0.00015443619 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180676 -198.17151 -198.17151 1.219625e-05 6.8436125e-05 0.00012258881 -0.00015443619 -198.17151 0 180700 -198.17151 -198.17151 5.4389586e-06 5.1424631e-06 5.4991551e-06 5.6752575e-06 -198.17151 0 180789 -198.17151 -198.17151 1.7386539e-09 -2.2517212e-09 6.2949033e-09 1.1727796e-09 -198.17151 0 Loop time of 1.86356 on 1 procs for 113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510024 -198.171510024 -198.171510024 Force two-norm initial, final = 7.12296e-07 6.48748e-11 Force max component initial, final = 4.95551e-07 2.01989e-11 Final line search alpha, max atom move = 1 2.01989e-11 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6814 | 1.6814 | 1.6814 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046291 | 0.046291 | 0.046291 | 0.0 | 2.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Other | | 0.1356 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180789 -198.17151 -198.17151 2.8833469e-05 0.00013794297 2.1923004e-05 -7.3365571e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180789 -198.17151 -198.17151 2.8833469e-05 0.00013794297 2.1923004e-05 -7.3365571e-05 -198.17151 0 180800 -198.17151 -198.17151 -3.7778222e-06 -3.8785726e-06 -3.7018698e-06 -3.7530242e-06 -198.17151 0 180889 -198.17151 -198.17151 -2.7195873e-09 -1.7619658e-09 -3.2288461e-09 -3.1679501e-09 -198.17151 0 Loop time of 1.64901 on 1 procs for 100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509994 -198.171509994 -198.171509994 Force two-norm initial, final = 5.2212e-07 2.77266e-11 Force max component initial, final = 4.42628e-07 1.03606e-11 Final line search alpha, max atom move = 1 1.03606e-11 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 1.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Other | | 0.1541 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180889 -198.17151 -198.17151 2.8824868e-05 0.00013797734 2.1892425e-05 -7.3395156e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180889 -198.17151 -198.17151 2.8824868e-05 0.00013797734 2.1892425e-05 -7.3395156e-05 -198.17151 0 180900 -198.17151 -198.17151 -1.0581632e-05 -1.0585985e-05 -1.0675666e-05 -1.0483245e-05 -198.17151 0 180956 -198.17151 -198.17151 -1.0815236e-09 4.6550332e-10 3.7238937e-08 -4.0949012e-08 -198.17151 0 Loop time of 1.10938 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509963 -198.171509963 -198.171509963 Force two-norm initial, final = 5.22244e-07 2.47452e-09 Force max component initial, final = 4.42738e-07 7.07159e-10 Final line search alpha, max atom move = 0.5 3.53579e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99332 | 0.99332 | 0.99332 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 2.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Other | | 0.09205 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 180956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180956 -198.17151 -198.17151 2.8822373e-05 0.00013801346 2.191186e-05 -7.3458203e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180956 -198.17151 -198.17151 2.8822373e-05 0.00013801346 2.191186e-05 -7.3458203e-05 -198.17151 0 181000 -198.17151 -198.17151 2.4926669e-07 3.1203106e-07 2.5009574e-07 1.8567327e-07 -198.17151 0 181100 -198.17151 -198.17151 3.6848331e-09 9.1763073e-09 1.0207611e-08 -8.3294195e-09 -198.17151 0 181136 -198.17151 -198.17151 -7.2124628e-09 -5.9923761e-09 -1.8759283e-08 3.1142707e-09 -198.17151 0 Loop time of 2.99265 on 1 procs for 180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509932 -198.171509932 -198.171509932 Force two-norm initial, final = 5.22461e-07 6.47713e-11 Force max component initial, final = 4.42854e-07 6.01943e-11 Final line search alpha, max atom move = 1 6.01943e-11 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7673 | 2.7673 | 2.7673 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091519 | 0.0091519 | 0.0091519 | 0.0 | 0.31 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Other | | 0.2158 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181136 -198.17151 -198.17151 2.881209e-05 0.00013804082 2.183485e-05 -7.3439405e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181136 -198.17151 -198.17151 2.881209e-05 0.00013804082 2.183485e-05 -7.3439405e-05 -198.17151 0 181200 -198.17151 -198.17151 4.5193947e-06 8.838055e-07 7.9725928e-06 4.7017858e-06 -198.17151 0 181299 -198.17151 -198.17151 -1.1235791e-08 7.1464471e-09 -2.4494798e-08 -1.6359023e-08 -198.17151 0 Loop time of 2.70421 on 1 procs for 163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509901 -198.171509901 -198.171509901 Force two-norm initial, final = 5.22457e-07 1.69701e-10 Force max component initial, final = 4.42942e-07 7.85983e-11 Final line search alpha, max atom move = 1 7.85983e-11 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5319 | 2.5319 | 2.5319 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Other | | 0.1475 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181299 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181299 -198.17151 -198.17151 2.880393e-05 0.00013808782 2.180806e-05 -7.3484096e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181299 -198.17151 -198.17151 2.880393e-05 0.00013808782 2.180806e-05 -7.3484096e-05 -198.17151 0 181300 -198.17151 -198.17151 -2.3406009e-05 -1.461723e-05 -3.8236108e-05 -1.736469e-05 -198.17151 0 181400 -198.17151 -198.17151 -1.0494731e-08 4.0882078e-08 -9.7389642e-09 -6.2627308e-08 -198.17151 0 181462 -198.17151 -198.17151 -5.4520228e-09 -9.3951465e-09 -8.5729146e-10 -6.1036303e-09 -198.17151 0 Loop time of 2.67917 on 1 procs for 163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509871 -198.171509871 -198.171509871 Force two-norm initial, final = 5.22643e-07 4.13341e-11 Force max component initial, final = 4.43093e-07 3.01469e-11 Final line search alpha, max atom move = 1 3.01469e-11 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.503 | 2.503 | 2.503 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048686 | 0.048686 | 0.048686 | 0.0 | 1.82 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Other | | 0.1271 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181462 -198.17151 -198.17151 2.8805531e-05 0.00013810511 2.1810633e-05 -7.3499151e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181462 -198.17151 -198.17151 2.8805531e-05 0.00013810511 2.1810633e-05 -7.3499151e-05 -198.17151 0 181500 -198.17151 -198.17151 -2.4890874e-08 -6.7430263e-08 1.2510981e-06 -1.2583404e-06 -198.17151 0 181504 -198.17151 -198.17151 1.1328662e-07 1.4717296e-07 1.0183046e-07 9.0856449e-08 -198.17151 0 Loop time of 0.686172 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150984 -198.17150984 -198.17150984 Force two-norm initial, final = 5.2271e-07 5.16209e-09 Force max component initial, final = 4.43148e-07 1.45489e-09 Final line search alpha, max atom move = 0.5 7.27445e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59606 | 0.59606 | 0.59606 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.08791 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181504 -198.17151 -198.17151 2.8920131e-05 0.00013829558 2.1892319e-05 -7.3427501e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181504 -198.17151 -198.17151 2.8920131e-05 0.00013829558 2.1892319e-05 -7.3427501e-05 -198.17151 0 181600 -198.17151 -198.17151 -2.2017703e-08 -2.3491292e-08 -2.584758e-08 -1.6714236e-08 -198.17151 0 181700 -198.17151 -198.17151 -4.8882895e-10 3.0696261e-11 -4.5138523e-10 -1.0457979e-09 -198.17151 0 181778 -198.17151 -198.17151 2.3268853e-11 5.2832406e-10 -8.9986951e-10 4.4135201e-10 -198.17151 0 Loop time of 4.49283 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509809 -198.171509809 -198.171509809 Force two-norm initial, final = 5.23184e-07 4.81104e-12 Force max component initial, final = 4.43759e-07 2.88748e-12 Final line search alpha, max atom move = 1 2.88748e-12 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1184 | 4.1184 | 4.1184 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15227 | 0.15227 | 0.15227 | 0.0 | 3.39 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.02092 | 0.02092 | 0.02092 | 0.0 | 0.47 Other | | 0.2011 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 181778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181778 -198.17151 -198.17151 2.8802716e-05 0.00013818275 2.1768524e-05 -7.3543129e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181778 -198.17151 -198.17151 2.8802716e-05 0.00013818275 2.1768524e-05 -7.3543129e-05 -198.17151 0 181800 -198.17151 -198.17151 -3.713717e-06 -2.7940199e-06 -3.7969472e-06 -4.5501839e-06 -198.17151 0 181900 -198.17151 -198.17151 -5.8092331e-08 -5.5260213e-08 -4.4419705e-08 -7.4597075e-08 -198.17151 0 182000 -198.17151 -198.17151 -6.7396672e-08 5.7671599e-08 -8.5266028e-08 -1.7459559e-07 -198.17151 0 182100 -198.17151 -198.17151 -1.6240543e-09 -1.622215e-10 -5.2865153e-10 -4.1812899e-09 -198.17151 0 182127 -198.17151 -198.17151 4.7613273e-10 1.5895628e-10 9.0344948e-11 1.179097e-09 -198.17151 0 Loop time of 5.73899 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509779 -198.171509779 -198.171509779 Force two-norm initial, final = 5.22967e-07 7.13684e-12 Force max component initial, final = 4.43397e-07 3.78346e-12 Final line search alpha, max atom move = 1 3.78346e-12 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3572 | 5.3572 | 5.3572 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 2.36 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.01 Other | | 0.2455 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182127 -198.17151 -198.17151 2.8799042e-05 0.00013821627 2.1748484e-05 -7.3567626e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182127 -198.17151 -198.17151 2.8799042e-05 0.00013821627 2.1748484e-05 -7.3567626e-05 -198.17151 0 182200 -198.17151 -198.17151 1.2958974e-06 2.7220761e-06 2.6025624e-06 -1.4369464e-06 -198.17151 0 182300 -198.17151 -198.17151 4.9211268e-09 1.2048114e-08 3.7034271e-09 -9.8816032e-10 -198.17151 0 182400 -198.17151 -198.17151 1.9433068e-10 -2.9205505e-09 1.2276726e-09 2.27587e-09 -198.17151 0 182439 -198.17151 -198.17151 2.3516941e-09 3.6556518e-09 1.8465317e-09 1.5528988e-09 -198.17151 0 Loop time of 5.15511 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509748 -198.171509748 -198.171509748 Force two-norm initial, final = 5.23085e-07 1.53347e-11 Force max component initial, final = 4.43505e-07 1.17302e-11 Final line search alpha, max atom move = 1 1.17302e-11 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7319 | 4.7319 | 4.7319 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097069 | 0.097069 | 0.097069 | 0.0 | 1.88 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.80 Other | | 0.2846 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182439 -198.17151 -198.17151 2.8796752e-05 0.0001382536 2.1729277e-05 -7.3592625e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182439 -198.17151 -198.17151 2.8796752e-05 0.0001382536 2.1729277e-05 -7.3592625e-05 -198.17151 0 182476 -198.17151 -198.17151 -1.2869987e-07 -2.0452565e-07 4.3565474e-08 -2.2513945e-07 -198.17151 0 Loop time of 0.616425 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509717 -198.171509717 -198.171509717 Force two-norm initial, final = 5.23215e-07 4.94766e-09 Force max component initial, final = 4.43625e-07 1.98892e-09 Final line search alpha, max atom move = 0.5 9.94458e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58826 | 0.58826 | 0.58826 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Other | | 0.02623 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182476 -198.17151 -198.17151 2.8661544e-05 0.00013807928 2.1749928e-05 -7.384457e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182476 -198.17151 -198.17151 2.8661544e-05 0.00013807928 2.1749928e-05 -7.384457e-05 -198.17151 0 182500 -198.17151 -198.17151 2.3122187e-05 3.9509638e-05 5.6123532e-06 2.4244571e-05 -198.17151 0 182511 -198.17151 -198.17151 -1.3572757e-08 -2.2349671e-08 -1.5305479e-08 -3.0631211e-09 -198.17151 0 Loop time of 0.568518 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509686 -198.171509686 -198.171509686 Force two-norm initial, final = 5.23138e-07 9.40874e-09 Force max component initial, final = 4.43065e-07 3.78954e-09 Final line search alpha, max atom move = 0.5 1.89477e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5612 | 0.5612 | 0.5612 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.00545 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182511 -198.17151 -198.17151 2.877257e-05 0.00013829537 2.1670027e-05 -7.3647688e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182511 -198.17151 -198.17151 2.877257e-05 0.00013829537 2.1670027e-05 -7.3647688e-05 -198.17151 0 182585 -198.17151 -198.17151 -6.1246176e-08 -6.3076927e-08 -7.6602229e-08 -4.4059372e-08 -198.17151 0 Loop time of 1.2026 on 1 procs for 74 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509656 -198.171509656 -198.171509656 Force two-norm initial, final = 5.23382e-07 2.01854e-09 Force max component initial, final = 4.43759e-07 5.61183e-10 Final line search alpha, max atom move = 0.5 2.80592e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040298 | 0.040298 | 0.040298 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Other | | 0.05203 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 182585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182585 -198.17151 -198.17151 2.8720719e-05 0.00013828848 2.1587684e-05 -7.3714008e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182585 -198.17151 -198.17151 2.8720719e-05 0.00013828848 2.1587684e-05 -7.3714008e-05 -198.17151 0 182600 -198.17151 -198.17151 -5.8294148e-06 -5.5585715e-06 -6.1193885e-06 -5.8102844e-06 -198.17151 0 182700 -198.17151 -198.17151 7.1555495e-08 8.5974207e-08 -1.6485334e-09 1.3034081e-07 -198.17151 0 182800 -198.17151 -198.17151 -1.3786515e-08 -2.3903512e-08 5.6373549e-07 -5.8119153e-07 -198.17151 0 182900 -198.17151 -198.17151 -5.8093731e-08 -8.7912791e-08 -1.3998532e-07 5.3616922e-08 -198.17151 0 183000 -198.17151 -198.17151 3.2054441e-10 -6.2837681e-10 -8.4843591e-09 1.0074369e-08 -198.17151 0 183051 -198.17151 -198.17151 -6.3708309e-10 1.1550259e-09 -1.5219324e-09 -1.5443428e-09 -198.17151 0 Loop time of 7.68521 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509625 -198.171509625 -198.171509625 Force two-norm initial, final = 5.23606e-07 8.45083e-12 Force max component initial, final = 4.43737e-07 4.95545e-12 Final line search alpha, max atom move = 1 4.95545e-12 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2138 | 7.2138 | 7.2138 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 1.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.3655 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183051 -198.17151 -198.17151 2.8777204e-05 0.00013838656 2.1641733e-05 -7.3696684e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183051 -198.17151 -198.17151 2.8777204e-05 0.00013838656 2.1641733e-05 -7.3696684e-05 -198.17151 0 183100 -198.17151 -198.17151 2.5100932e-07 8.5368708e-06 5.8525042e-06 -1.3636347e-05 -198.17151 0 183200 -198.17151 -198.17151 -4.8060357e-08 -1.0514858e-07 -2.4288862e-09 -3.6603604e-08 -198.17151 0 183238 -198.17151 -198.17151 -2.0273923e-09 -2.7662566e-09 -1.6238257e-08 1.2922337e-08 -198.17151 0 Loop time of 3.08279 on 1 procs for 187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509595 -198.171509595 -198.171509595 Force two-norm initial, final = 5.23692e-07 6.77088e-11 Force max component initial, final = 4.44051e-07 5.21049e-11 Final line search alpha, max atom move = 1 5.21049e-11 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7263 | 2.7263 | 2.7263 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029692 | 0.029692 | 0.029692 | 0.0 | 0.96 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Other | | 0.3263 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183238 -198.17151 -198.17151 2.8771644e-05 0.00013841651 2.1605978e-05 -7.3707559e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183238 -198.17151 -198.17151 2.8771644e-05 0.00013841651 2.1605978e-05 -7.3707559e-05 -198.17151 0 183300 -198.17151 -198.17151 -2.0818442e-08 -1.4025206e-07 2.703517e-07 -1.9255497e-07 -198.17151 0 183400 -198.17151 -198.17151 1.3723202e-09 1.9164787e-09 6.1223983e-10 1.5882422e-09 -198.17151 0 183482 -198.17151 -198.17151 6.0327066e-10 1.4593075e-09 1.3894224e-10 2.1156225e-10 -198.17151 0 Loop time of 3.99249 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509564 -198.171509564 -198.171509564 Force two-norm initial, final = 5.23774e-07 5.01852e-12 Force max component initial, final = 4.44147e-07 4.68259e-12 Final line search alpha, max atom move = 1 4.68259e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6528 | 3.6528 | 3.6528 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032416 | 0.032416 | 0.032416 | 0.0 | 0.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.01 Other | | 0.3067 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183482 -198.17151 -198.17151 2.8770108e-05 0.00013845458 2.1601295e-05 -7.3745551e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183482 -198.17151 -198.17151 2.8770108e-05 0.00013845458 2.1601295e-05 -7.3745551e-05 -198.17151 0 183500 -198.17151 -198.17151 -4.7553721e-07 5.1650333e-06 5.0667006e-06 -1.1658346e-05 -198.17151 0 183600 -198.17151 -198.17151 -1.7123117e-07 -2.5294869e-07 -2.4440025e-07 -1.6344553e-08 -198.17151 0 183646 -198.17151 -198.17151 -2.9016916e-09 -4.1543092e-09 -5.8193394e-09 1.2685737e-09 -198.17151 0 Loop time of 2.6586 on 1 procs for 164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509533 -198.171509533 -198.171509533 Force two-norm initial, final = 5.23932e-07 3.13982e-11 Force max component initial, final = 4.4427e-07 1.86729e-11 Final line search alpha, max atom move = 1 1.86729e-11 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4664 | 2.4664 | 2.4664 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048754 | 0.048754 | 0.048754 | 0.0 | 1.83 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Other | | 0.1431 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183646 -198.17151 -198.17151 2.8762486e-05 0.00013848287 2.1574333e-05 -7.376974e-05 -198.17151 0 Loop time of 1.40667e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.407e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183646 -198.17151 -198.17151 2.8762486e-05 0.00013848287 2.1574333e-05 -7.376974e-05 -198.17151 0 183700 -198.17151 -198.17151 7.6981401e-06 4.9794487e-06 1.1588898e-05 6.5260731e-06 -198.17151 0 183777 -198.17151 -198.17151 5.6761669e-09 5.1837378e-09 5.1306074e-09 6.7141554e-09 -198.17151 0 Loop time of 2.13984 on 1 procs for 131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509503 -198.171509503 -198.171509503 Force two-norm initial, final = 5.24033e-07 3.44387e-11 Force max component initial, final = 4.4436e-07 2.15442e-11 Final line search alpha, max atom move = 1 2.15442e-11 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 1.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Other | | 0.09757 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183777 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183777 -198.17151 -198.17151 2.8766901e-05 0.00013852603 2.1564261e-05 -7.3789582e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183777 -198.17151 -198.17151 2.8766901e-05 0.00013852603 2.1564261e-05 -7.3789582e-05 -198.17151 0 183800 -198.17151 -198.17151 4.5521771e-07 -1.4836263e-06 -1.1535524e-06 4.0028319e-06 -198.17151 0 183900 -198.17151 -198.17151 -9.3758109e-09 -2.6419169e-07 -1.509763e-07 3.8704056e-07 -198.17151 0 183910 -198.17151 -198.17151 8.2867363e-08 4.0474553e-08 6.4819665e-08 1.4330787e-07 -198.17151 0 Loop time of 2.16105 on 1 procs for 133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509472 -198.171509472 -198.171509472 Force two-norm initial, final = 5.24175e-07 5.3071e-10 Force max component initial, final = 4.44499e-07 4.59843e-10 Final line search alpha, max atom move = 1 4.59843e-10 Iterations, force evaluations = 133 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9998 | 1.9998 | 1.9998 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063449 | 0.063449 | 0.063449 | 0.0 | 2.94 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Other | | 0.09747 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 183910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183910 -198.17151 -198.17151 2.8839948e-05 0.00013859518 2.1602943e-05 -7.3678281e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183910 -198.17151 -198.17151 2.8839948e-05 0.00013859518 2.1602943e-05 -7.3678281e-05 -198.17151 0 184000 -198.17151 -198.17151 -2.3873099e-09 -3.9522144e-10 -2.9078775e-09 -3.8588307e-09 -198.17151 0 184100 -198.17151 -198.17151 1.5479187e-09 -6.0715069e-09 1.7356419e-08 -6.6411557e-09 -198.17151 0 184200 -198.17151 -198.17151 -2.8798928e-11 -2.6561644e-10 -1.8834938e-10 3.6756904e-10 -198.17151 0 184210 -198.17151 -198.17151 -1.615357e-10 6.1178823e-10 9.3581092e-11 -1.1899764e-09 -198.17151 0 Loop time of 4.86499 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509441 -198.171509441 -198.171509441 Force two-norm initial, final = 5.2422e-07 4.40779e-12 Force max component initial, final = 4.44721e-07 3.81837e-12 Final line search alpha, max atom move = 1 3.81837e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3845 | 4.3845 | 4.3845 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051468 | 0.051468 | 0.051468 | 0.0 | 1.06 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.01 Other | | 0.4284 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184210 -198.17151 -198.17151 2.8752763e-05 0.00013858914 2.1517175e-05 -7.3848027e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184210 -198.17151 -198.17151 2.8752763e-05 0.00013858914 2.1517175e-05 -7.3848027e-05 -198.17151 0 184212 -198.17151 -198.17151 2.1765599e-05 5.8712564e-06 2.107426e-05 3.8351281e-05 -198.17151 0 Loop time of 0.0435219 on 1 procs for 2 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 = -198.171509411 -198.171509411 -198.171509411 Force two-norm initial, final = 5.24413e-07 1.89663e-07 Force max component initial, final = 4.44701e-07 1.23061e-07 Final line search alpha, max atom move = 1 1.23061e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043056 | 0.043056 | 0.043056 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.01 Other | | 0.0003366 | | | 0.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184212 -198.17151 -198.17151 5.0514365e-05 0.00014449367 4.2570287e-05 -3.5520865e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184212 -198.17151 -198.17151 5.0514365e-05 0.00014449367 4.2570287e-05 -3.5520865e-05 -198.17151 0 184229 -198.17151 -198.17151 1.209109e-08 -6.3622101e-07 -5.2553366e-07 1.1980279e-06 -198.17151 0 Loop time of 0.300914 on 1 procs for 17 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 = -198.17150938 -198.17150938 -198.17150938 Force two-norm initial, final = 5.57744e-07 2.13751e-08 Force max component initial, final = 4.63648e-07 6.71756e-09 Final line search alpha, max atom move = 1 6.71756e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29734 | 0.29734 | 0.29734 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Other | | 0.002678 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184229 -198.17151 -198.17151 2.8756742e-05 0.00013802007 2.0949475e-05 -7.2699324e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184229 -198.17151 -198.17151 2.8756742e-05 0.00013802007 2.0949475e-05 -7.2699324e-05 -198.17151 0 184300 -198.17151 -198.17151 -6.2394547e-07 -6.1359304e-07 -6.4553678e-07 -6.1270659e-07 -198.17151 0 184301 -198.17151 -198.17151 -1.9433215e-08 -1.904525e-06 2.3384315e-06 -4.9220621e-07 -198.17151 0 Loop time of 1.17533 on 1 procs for 72 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 = -198.17150935 -198.17150935 -198.17150935 Force two-norm initial, final = 5.21382e-07 9.85901e-09 Force max component initial, final = 4.42875e-07 7.5035e-09 Final line search alpha, max atom move = 1 7.5035e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 2.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Other | | 0.06801 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184301 -198.17151 -198.17151 2.8721031e-05 0.00013678557 2.3792357e-05 -7.4414837e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184301 -198.17151 -198.17151 2.8721031e-05 0.00013678557 2.3792357e-05 -7.4414837e-05 -198.17151 0 184400 -198.17151 -198.17151 7.9227548e-07 3.333622e-06 3.6176923e-06 -4.5744878e-06 -198.17151 0 184500 -198.17151 -198.17151 2.3532217e-08 3.2830772e-08 3.8349337e-09 3.3930946e-08 -198.17151 0 184600 -198.17151 -198.17151 -4.8728471e-09 -4.2029485e-09 -4.723301e-09 -5.6922918e-09 -198.17151 0 184700 -198.17151 -198.17151 -1.0266728e-09 -1.6074106e-09 -1.157178e-09 -3.1542982e-10 -198.17151 0 184701 -198.17151 -198.17151 9.5610223e-11 -8.99951e-10 5.9530873e-10 5.9147294e-10 -198.17151 0 Loop time of 6.53552 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 = -198.171509319 -198.171509319 -198.171509319 Force two-norm initial, final = 5.21347e-07 4.04151e-12 Force max component initial, final = 4.38914e-07 2.88774e-12 Final line search alpha, max atom move = 1 2.88774e-12 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0465 | 6.0465 | 6.0465 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19067 | 0.19067 | 0.19067 | 0.0 | 2.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.2974 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184701 -198.17151 -198.17151 2.8736445e-05 0.00013872313 2.1433529e-05 -7.3947319e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184701 -198.17151 -198.17151 2.8736445e-05 0.00013872313 2.1433529e-05 -7.3947319e-05 -198.17151 0 184800 -198.17151 -198.17151 1.2763267e-06 3.4673111e-06 2.5833693e-06 -2.2217002e-06 -198.17151 0 184900 -198.17151 -198.17151 1.6908944e-09 -4.2321255e-10 4.2337729e-09 1.2621228e-09 -198.17151 0 184921 -198.17151 -198.17151 -1.0111243e-08 -1.3617785e-08 -1.2596658e-08 -4.1192866e-09 -198.17151 0 Loop time of 3.53628 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509289 -198.171509289 -198.171509289 Force two-norm initial, final = 5.24888e-07 6.12772e-11 Force max component initial, final = 4.45131e-07 4.36964e-11 Final line search alpha, max atom move = 1 4.36964e-11 Iterations, force evaluations = 220 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2926 | 3.2926 | 3.2926 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 0.87 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Other | | 0.2122 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 184921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184921 -198.17151 -198.17151 2.8722088e-05 0.00013874427 2.1399284e-05 -7.3977287e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184921 -198.17151 -198.17151 2.8722088e-05 0.00013874427 2.1399284e-05 -7.3977287e-05 -198.17151 0 185000 -198.17151 -198.17151 -2.2029201e-08 7.1780162e-08 3.7830767e-07 -5.1617544e-07 -198.17151 0 185079 -198.17151 -198.17151 2.955808e-09 1.6758798e-09 3.2272545e-09 3.9642898e-09 -198.17151 0 Loop time of 2.56 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509258 -198.171509258 -198.171509258 Force two-norm initial, final = 5.24975e-07 1.79759e-11 Force max component initial, final = 4.45199e-07 1.27205e-11 Final line search alpha, max atom move = 1 1.27205e-11 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3281 | 2.3281 | 2.3281 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068707 | 0.068707 | 0.068707 | 0.0 | 2.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Other | | 0.1628 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185079 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185079 -198.17151 -198.17151 2.8731019e-05 0.00013879343 2.1394121e-05 -7.3994496e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185079 -198.17151 -198.17151 2.8731019e-05 0.00013879343 2.1394121e-05 -7.3994496e-05 -198.17151 0 185100 -198.17151 -198.17151 -1.4001761e-07 1.8780265e-07 -3.9285916e-07 -2.1499631e-07 -198.17151 0 185110 -198.17151 -198.17151 -2.4328522e-08 2.552692e-06 -2.5934835e-06 -3.2194047e-08 -198.17151 0 Loop time of 0.515155 on 1 procs for 31 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509228 -198.171509228 -198.171509228 Force two-norm initial, final = 5.25132e-07 1.33999e-08 Force max component initial, final = 4.45357e-07 8.3219e-09 Final line search alpha, max atom move = 1 8.3219e-09 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48831 | 0.48831 | 0.48831 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.02513 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185110 -198.17151 -198.17151 2.8699571e-05 0.0001413783 1.8776323e-05 -7.4055911e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185110 -198.17151 -198.17151 2.8699571e-05 0.0001413783 1.8776323e-05 -7.4055911e-05 -198.17151 0 185200 -198.17151 -198.17151 3.8381151e-09 3.003038e-09 7.7116226e-10 7.7401451e-09 -198.17151 0 185283 -198.17151 -198.17151 2.7407591e-09 6.2400262e-09 -2.8958207e-09 4.8780716e-09 -198.17151 0 Loop time of 2.84051 on 1 procs for 173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509197 -198.171509197 -198.171509197 Force two-norm initial, final = 5.31297e-07 2.82154e-11 Force max component initial, final = 4.53651e-07 2.00228e-11 Final line search alpha, max atom move = 1 2.00228e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6502 | 2.6502 | 2.6502 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 0.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Other | | 0.165 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185283 -198.17151 -198.17151 2.8722498e-05 0.00013886567 2.1345957e-05 -7.4044132e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185283 -198.17151 -198.17151 2.8722498e-05 0.00013886567 2.1345957e-05 -7.4044132e-05 -198.17151 0 185300 -198.17151 -198.17151 -7.2698036e-09 1.7664344e-06 -2.4716205e-06 6.8337668e-07 -198.17151 0 185383 -198.17151 -198.17151 2.2476944e-08 -4.0264594e-08 -4.7460033e-08 1.5515546e-07 -198.17151 0 Loop time of 1.64646 on 1 procs for 100 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509167 -198.171509167 -198.171509167 Force two-norm initial, final = 5.25381e-07 5.41891e-10 Force max component initial, final = 4.45589e-07 4.97859e-10 Final line search alpha, max atom move = 1 4.97859e-10 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5076 | 1.5076 | 1.5076 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041609 | 0.041609 | 0.041609 | 0.0 | 2.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Other | | 0.09707 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185383 -198.17151 -198.17151 2.8738112e-05 0.00013885303 2.1280388e-05 -7.3919085e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185383 -198.17151 -198.17151 2.8738112e-05 0.00013885303 2.1280388e-05 -7.3919085e-05 -198.17151 0 185400 -198.17151 -198.17151 -5.6965966e-09 6.7642535e-07 5.2394788e-07 -1.217463e-06 -198.17151 0 185500 -198.17151 -198.17151 -2.912516e-09 -1.7817203e-09 -3.9853446e-09 -2.970483e-09 -198.17151 0 185515 -198.17151 -198.17151 -1.6844678e-09 -1.1608484e-09 -2.3004979e-09 -1.592057e-09 -198.17151 0 Loop time of 2.17142 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509136 -198.171509136 -198.171509136 Force two-norm initial, final = 5.25135e-07 1.15531e-11 Force max component initial, final = 4.45548e-07 7.38178e-12 Final line search alpha, max atom move = 1 7.38178e-12 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.034 | 2.034 | 2.034 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059583 | 0.059583 | 0.059583 | 0.0 | 2.74 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Other | | 0.07747 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185515 -198.17151 -198.17151 2.8709773e-05 0.00013892602 2.1304445e-05 -7.4101147e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185515 -198.17151 -198.17151 2.8709773e-05 0.00013892602 2.1304445e-05 -7.4101147e-05 -198.17151 0 185600 -198.17151 -198.17151 -5.395532e-06 -5.7530477e-06 2.3895529e-06 -1.2823101e-05 -198.17151 0 185700 -198.17151 -198.17151 -1.1882247e-06 -1.5274615e-06 -3.9850198e-07 -1.6387107e-06 -198.17151 0 185799 -198.17151 -198.17151 -1.4618735e-08 1.5200741e-07 -4.5251022e-08 -1.5061259e-07 -198.17151 0 Loop time of 4.65678 on 1 procs for 284 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 = -198.171509106 -198.171509106 -198.171509106 Force two-norm initial, final = 5.25612e-07 7.07099e-10 Force max component initial, final = 4.45782e-07 4.87758e-10 Final line search alpha, max atom move = 1 4.87758e-10 Iterations, force evaluations = 284 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3255 | 4.3255 | 4.3255 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071113 | 0.071113 | 0.071113 | 0.0 | 1.53 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.01 Other | | 0.2595 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 185799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185799 -198.17151 -198.17151 2.869268e-05 0.00013911301 2.1240427e-05 -7.4275392e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185799 -198.17151 -198.17151 2.869268e-05 0.00013911301 2.1240427e-05 -7.4275392e-05 -198.17151 0 185800 -198.17151 -198.17151 -2.3397365e-05 -1.4620877e-05 -3.8434422e-05 -1.7136796e-05 -198.17151 0 185900 -198.17151 -198.17151 -2.1435713e-09 -1.6105948e-09 -2.5139352e-09 -2.3061838e-09 -198.17151 0 186000 -198.17151 -198.17151 -1.2985746e-10 -3.2323132e-10 -4.1315376e-10 3.4681271e-10 -198.17151 0 186041 -198.17151 -198.17151 1.4957859e-10 5.7425258e-10 6.01235e-10 -7.267518e-10 -198.17151 0 Loop time of 3.98053 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509075 -198.171509075 -198.171509075 Force two-norm initial, final = 5.26352e-07 3.97046e-12 Force max component initial, final = 4.46382e-07 2.33198e-12 Final line search alpha, max atom move = 1 2.33198e-12 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7105 | 3.7105 | 3.7105 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 0.30 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Other | | 0.2574 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186041 -198.17151 -198.17151 2.8703307e-05 0.00013899549 2.1265234e-05 -7.41508e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186041 -198.17151 -198.17151 2.8703307e-05 0.00013899549 2.1265234e-05 -7.41508e-05 -198.17151 0 186100 -198.17151 -198.17151 1.5273619e-06 7.8520621e-06 -5.1248725e-06 1.8548961e-06 -198.17151 0 186140 -198.17151 -198.17151 -3.7258991e-09 -2.9794153e-09 -9.4366675e-09 1.2383855e-09 -198.17151 0 Loop time of 1.62294 on 1 procs for 99 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509045 -198.171509045 -198.171509045 Force two-norm initial, final = 5.25857e-07 3.65313e-11 Force max component initial, final = 4.46005e-07 3.02801e-11 Final line search alpha, max atom move = 1 3.02801e-11 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049777 | 0.0049777 | 0.0049777 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Other | | 0.1375 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186140 -198.17151 -198.17151 2.86953e-05 0.00013902579 2.1234189e-05 -7.4174075e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186140 -198.17151 -198.17151 2.86953e-05 0.00013902579 2.1234189e-05 -7.4174075e-05 -198.17151 0 186200 -198.17151 -198.17151 1.5494931e-07 1.7103265e-06 1.9294948e-06 -3.1749734e-06 -198.17151 0 186216 -198.17151 -198.17151 -1.6162522e-07 3.1534015e-08 -3.550245e-09 -5.1285944e-07 -198.17151 0 Loop time of 1.267 on 1 procs for 76 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 = -198.171509014 -198.171509014 -198.171509014 Force two-norm initial, final = 5.25962e-07 2.42022e-09 Force max component initial, final = 4.46102e-07 1.64565e-09 Final line search alpha, max atom move = 0.5 8.22825e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 1.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Other | | 0.0321 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186216 -198.17151 -198.17151 2.8533266e-05 0.00013909416 2.1219058e-05 -7.4713425e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186216 -198.17151 -198.17151 2.8533266e-05 0.00013909416 2.1219058e-05 -7.4713425e-05 -198.17151 0 186253 -198.17151 -198.17151 -6.6402167e-07 7.8677994e-07 6.347068e-07 -3.4135517e-06 -198.17151 0 Loop time of 0.610084 on 1 procs for 37 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 = -198.171508984 -198.171508984 -198.171508984 Force two-norm initial, final = 5.26822e-07 1.30101e-08 Force max component initial, final = 4.46322e-07 1.09533e-08 Final line search alpha, max atom move = 1 1.09533e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58232 | 0.58232 | 0.58232 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Other | | 0.02591 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186253 -198.17151 -198.17151 2.8026703e-05 0.00013988323 2.1836288e-05 -7.7639415e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186253 -198.17151 -198.17151 2.8026703e-05 0.00013988323 2.1836288e-05 -7.7639415e-05 -198.17151 0 186300 -198.17151 -198.17151 -1.9971673e-06 -1.5364339e-06 -2.5918121e-06 -1.8632559e-06 -198.17151 0 186400 -198.17151 -198.17151 6.9630355e-09 6.6934719e-09 6.0787996e-09 8.1168349e-09 -198.17151 0 186411 -198.17151 -198.17151 -6.1171108e-08 -2.558554e-09 -8.3244416e-08 -9.7710355e-08 -198.17151 0 Loop time of 2.58624 on 1 procs for 158 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508953 -198.171508953 -198.171508953 Force two-norm initial, final = 5.33692e-07 4.12322e-10 Force max component initial, final = 4.48854e-07 3.13531e-10 Final line search alpha, max atom move = 1 3.13531e-10 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.293 | 2.293 | 2.293 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064824 | 0.064824 | 0.064824 | 0.0 | 2.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.80 Other | | 0.2077 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186411 -198.17151 -198.17151 2.8625406e-05 0.00013912779 2.1097316e-05 -7.4348892e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186411 -198.17151 -198.17151 2.8625406e-05 0.00013912779 2.1097316e-05 -7.4348892e-05 -198.17151 0 186500 -198.17151 -198.17151 2.3597097e-07 -5.6925277e-07 -1.0912502e-07 1.3862907e-06 -198.17151 0 186519 -198.17151 -198.17151 9.2412825e-07 2.2656731e-06 1.3444909e-06 -8.3777931e-07 -198.17151 0 Loop time of 1.81183 on 1 procs for 108 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 = -198.171508923 -198.171508923 -198.171508923 Force two-norm initial, final = 5.26438e-07 9.93898e-09 Force max component initial, final = 4.4643e-07 7.27003e-09 Final line search alpha, max atom move = 1 7.27003e-09 Iterations, force evaluations = 108 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7489 | 1.7489 | 1.7489 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 1.42 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Other | | 0.03696 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186519 -198.17151 -198.17151 2.9606542e-05 0.00014142987 2.2503964e-05 -7.511421e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186519 -198.17151 -198.17151 2.9606542e-05 0.00014142987 2.2503964e-05 -7.511421e-05 -198.17151 0 186600 -198.17151 -198.17151 1.1453214e-07 -1.6482553e-07 -6.3781332e-08 5.7220327e-07 -198.17151 0 186660 -198.17151 -198.17151 -1.2202273e-09 -4.3526398e-09 1.2911596e-10 5.6284184e-10 -198.17151 0 Loop time of 2.3278 on 1 procs for 141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508893 -198.171508893 -198.171508893 Force two-norm initial, final = 5.34423e-07 1.53355e-11 Force max component initial, final = 4.53817e-07 1.39666e-11 Final line search alpha, max atom move = 1 1.39666e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1603 | 2.1603 | 2.1603 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047686 | 0.047686 | 0.047686 | 0.0 | 2.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Other | | 0.1195 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186660 -198.17151 -198.17151 2.867705e-05 0.00013919369 2.1138553e-05 -7.4301089e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186660 -198.17151 -198.17151 2.867705e-05 0.00013919369 2.1138553e-05 -7.4301089e-05 -198.17151 0 186700 -198.17151 -198.17151 3.971736e-08 -1.5026302e-06 5.0662923e-07 1.1151531e-06 -198.17151 0 186735 -198.17151 -198.17151 -5.4580643e-10 5.0227743e-07 -4.5343584e-07 -5.0479002e-08 -198.17151 0 Loop time of 1.24119 on 1 procs for 75 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508862 -198.171508862 -198.171508862 Force two-norm initial, final = 5.26565e-07 3.24407e-09 Force max component initial, final = 4.46641e-07 1.6117e-09 Final line search alpha, max atom move = 0.5 8.05848e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037665 | 0.0037665 | 0.0037665 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Other | | 0.1095 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186735 -198.17151 -198.17151 2.867358e-05 0.00013973416 2.0664011e-05 -7.4377428e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186735 -198.17151 -198.17151 2.867358e-05 0.00013973416 2.0664011e-05 -7.4377428e-05 -198.17151 0 186764 -198.17151 -198.17151 9.7544317e-08 5.2037559e-06 1.7136575e-06 -6.6247805e-06 -198.17151 0 Loop time of 0.489343 on 1 procs for 29 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508832 -198.171508832 -198.171508832 Force two-norm initial, final = 5.27707e-07 2.83395e-08 Force max component initial, final = 4.48375e-07 2.12574e-08 Final line search alpha, max atom move = 1 2.12574e-08 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44676 | 0.44676 | 0.44676 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Other | | 0.02483 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 186764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186764 -198.17151 -198.17151 2.8767521e-05 0.00014446953 2.2810043e-05 -8.0977015e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186764 -198.17151 -198.17151 2.8767521e-05 0.00014446953 2.2810043e-05 -8.0977015e-05 -198.17151 0 186800 -198.17151 -198.17151 -2.0289387e-07 -3.1221628e-05 3.3446949e-05 -2.8340029e-06 -198.17151 0 186900 -198.17151 -198.17151 1.4889708e-09 3.7610075e-09 1.8426187e-09 -1.1367138e-09 -198.17151 0 187000 -198.17151 -198.17151 -8.96731e-11 1.0522324e-09 -1.004902e-10 -1.2207615e-09 -198.17151 0 187100 -198.17151 -198.17151 -1.3311502e-09 -1.5202684e-09 -2.5285914e-09 5.5409207e-11 -198.17151 0 187104 -198.17151 -198.17151 8.278521e-11 -4.5341563e-10 1.0870111e-10 5.9307014e-10 -198.17151 0 Loop time of 5.5821 on 1 procs for 340 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 = -198.171508802 -198.171508802 -198.171508802 Force two-norm initial, final = 5.51498e-07 2.71185e-12 Force max component initial, final = 4.6357e-07 1.90303e-12 Final line search alpha, max atom move = 1 1.90303e-12 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1455 | 5.1455 | 5.1455 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090403 | 0.090403 | 0.090403 | 0.0 | 1.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.01 Other | | 0.3453 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187104 -198.17151 -198.17151 2.866591e-05 0.00013929917 2.1075478e-05 -7.4376919e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187104 -198.17151 -198.17151 2.866591e-05 0.00013929917 2.1075478e-05 -7.4376919e-05 -198.17151 0 187147 -198.17151 -198.17151 -8.0946699e-07 -2.3967353e-06 -1.0627239e-05 1.0595573e-05 -198.17151 0 Loop time of 0.704348 on 1 procs for 43 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508771 -198.171508771 -198.171508771 Force two-norm initial, final = 5.26938e-07 4.91021e-08 Force max component initial, final = 4.4698e-07 3.41004e-08 Final line search alpha, max atom move = 1 3.41004e-08 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6548 | 0.6548 | 0.6548 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.0474 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187147 -198.17151 -198.17151 2.785223e-05 0.00013693673 1.0427131e-05 -6.3807174e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187147 -198.17151 -198.17151 2.785223e-05 0.00013693673 1.0427131e-05 -6.3807174e-05 -198.17151 0 187187 -198.17151 -198.17151 4.7480464e-07 -4.1747383e-06 1.0439258e-06 4.5552264e-06 -198.17151 0 Loop time of 0.657638 on 1 procs for 40 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508741 -198.171508741 -198.171508741 Force two-norm initial, final = 5.02491e-07 2.18017e-08 Force max component initial, final = 4.39399e-07 1.46167e-08 Final line search alpha, max atom move = 1 1.46167e-08 Iterations, force evaluations = 40 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6494 | 0.6494 | 0.6494 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Other | | 0.00618 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187187 -198.17151 -198.17151 2.9132354e-05 0.00013519259 2.2077266e-05 -6.9872795e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187187 -198.17151 -198.17151 2.9132354e-05 0.00013519259 2.2077266e-05 -6.9872795e-05 -198.17151 0 187200 -198.17151 -198.17151 -4.4907927e-08 1.4587581e-06 1.0679481e-06 -2.66143e-06 -198.17151 0 187300 -198.17151 -198.17151 7.7637356e-10 -4.9880011e-09 6.946885e-09 3.7023676e-10 -198.17151 0 187400 -198.17151 -198.17151 1.4954323e-09 1.1681147e-09 -3.2058687e-10 3.6387691e-09 -198.17151 0 187495 -198.17151 -198.17151 -1.5106417e-10 -2.7146562e-10 -4.4327703e-10 2.6155015e-10 -198.17151 0 Loop time of 5.0792 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150871 -198.17150871 -198.17150871 Force two-norm initial, final = 5.09789e-07 2.2428e-12 Force max component initial, final = 4.33803e-07 1.42238e-12 Final line search alpha, max atom move = 1 1.42238e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7019 | 4.7019 | 4.7019 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088746 | 0.088746 | 0.088746 | 0.0 | 1.75 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.01 Other | | 0.2879 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187495 -198.17151 -198.17151 2.8653219e-05 0.00013940089 2.1011852e-05 -7.4453084e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187495 -198.17151 -198.17151 2.8653219e-05 0.00013940089 2.1011852e-05 -7.4453084e-05 -198.17151 0 187500 -198.17151 -198.17151 -6.4270249e-08 3.7703787e-07 -1.1391351e-07 -4.559351e-07 -198.17151 0 187502 -198.17151 -198.17151 -3.2402597e-05 -5.6029946e-05 -1.3352856e-05 -2.7824988e-05 -198.17151 0 Loop time of 0.119235 on 1 procs for 7 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 = -198.17150868 -198.17150868 -198.17150868 Force two-norm initial, final = 5.27301e-07 2.06187e-07 Force max component initial, final = 4.47306e-07 1.79787e-07 Final line search alpha, max atom move = 1 1.79787e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11767 | 0.11767 | 0.11767 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.01 Other | | 0.001145 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187502 -198.17151 -198.17151 -3.7533383e-06 8.3405124e-05 7.6383903e-06 -0.00010230353 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187502 -198.17151 -198.17151 -3.7533383e-06 8.3405124e-05 7.6383903e-06 -0.00010230353 -198.17151 0 187539 -198.17151 -198.17151 -2.7714911e-08 -4.6550361e-07 -1.1597117e-07 4.9833004e-07 -198.17151 0 Loop time of 0.632465 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150865 -198.17150865 -198.17150865 Force two-norm initial, final = 4.43503e-07 1.23784e-08 Force max component initial, final = 3.28269e-07 3.03401e-09 Final line search alpha, max atom move = 1 3.03401e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58815 | 0.58815 | 0.58815 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.04237 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187539 -198.17151 -198.17151 2.8617359e-05 0.00013900339 2.0854236e-05 -7.4005543e-05 -198.17151 0 Loop time of 1.3113e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.311e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187539 -198.17151 -198.17151 2.8617359e-05 0.00013900339 2.0854236e-05 -7.4005543e-05 -198.17151 0 187600 -198.17151 -198.17151 2.0677693e-07 1.8019018e-07 7.4463059e-07 -3.0448999e-07 -198.17151 0 187700 -198.17151 -198.17151 5.7741699e-07 2.075392e-06 -2.333973e-07 -1.0974374e-07 -198.17151 0 187739 -198.17151 -198.17151 -1.1869299e-07 -6.1657841e-07 1.125075e-07 1.4799193e-07 -198.17151 0 Loop time of 3.32237 on 1 procs for 200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150862 -198.17150862 -198.17150862 Force two-norm initial, final = 5.25661e-07 2.06981e-09 Force max component initial, final = 4.46031e-07 1.97846e-09 Final line search alpha, max atom move = 1 1.97846e-09 Iterations, force evaluations = 200 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0809 | 3.0809 | 3.0809 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071147 | 0.071147 | 0.071147 | 0.0 | 2.14 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Other | | 0.1699 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187739 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187739 -198.17151 -198.17151 2.852227e-05 0.00013888621 2.1061699e-05 -7.4381103e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187739 -198.17151 -198.17151 2.852227e-05 0.00013888621 2.1061699e-05 -7.4381103e-05 -198.17151 0 187776 -198.17151 -198.17151 1.0794303e-08 -1.3121182e-07 1.0019167e-07 6.3403056e-08 -198.17151 0 Loop time of 0.61564 on 1 procs for 37 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 = -198.171508589 -198.171508589 -198.171508589 Force two-norm initial, final = 5.25821e-07 4.99607e-09 Force max component initial, final = 4.45655e-07 2.04229e-09 Final line search alpha, max atom move = 0.5 1.02115e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54663 | 0.54663 | 0.54663 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Other | | 0.04664 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 187776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187776 -198.17151 -198.17151 2.8647597e-05 0.00013940543 2.1028342e-05 -7.449098e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187776 -198.17151 -198.17151 2.8647597e-05 0.00013940543 2.1028342e-05 -7.449098e-05 -198.17151 0 187800 -198.17151 -198.17151 1.3335589e-05 1.3857064e-05 1.380654e-05 1.2343163e-05 -198.17151 0 187900 -198.17151 -198.17151 -2.001909e-08 -1.99428e-08 -9.0318836e-09 -3.1082585e-08 -198.17151 0 188000 -198.17151 -198.17151 5.1009332e-10 1.3778334e-10 -3.8743004e-10 1.7799267e-09 -198.17151 0 188007 -198.17151 -198.17151 -3.5191772e-11 4.4704153e-10 4.9581003e-10 -1.0484269e-09 -198.17151 0 Loop time of 3.78213 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508559 -198.171508559 -198.171508559 Force two-norm initial, final = 5.27399e-07 6.80988e-12 Force max component initial, final = 4.47321e-07 3.36417e-12 Final line search alpha, max atom move = 1 3.36417e-12 Iterations, force evaluations = 231 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4783 | 3.4783 | 3.4783 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068477 | 0.068477 | 0.068477 | 0.0 | 1.81 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.01 Other | | 0.2348 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188007 -198.17151 -198.17151 2.8632619e-05 0.00013957095 2.0907611e-05 -7.4580706e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188007 -198.17151 -198.17151 2.8632619e-05 0.00013957095 2.0907611e-05 -7.4580706e-05 -198.17151 0 188100 -198.17151 -198.17151 -6.9445198e-06 -1.2399874e-05 4.87517e-08 -8.4824375e-06 -198.17151 0 188165 -198.17151 -198.17151 2.9490048e-07 6.770357e-07 8.6708235e-07 -6.594166e-07 -198.17151 0 Loop time of 2.59397 on 1 procs for 158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508529 -198.171508529 -198.171508529 Force two-norm initial, final = 5.27909e-07 4.80793e-09 Force max component initial, final = 4.47852e-07 2.78227e-09 Final line search alpha, max atom move = 1 2.78227e-09 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.403 | 2.403 | 2.403 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089005 | 0.089005 | 0.089005 | 0.0 | 3.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Other | | 0.1016 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188165 -198.17151 -198.17151 2.8923423e-05 0.00014028139 2.1753197e-05 -7.5264323e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188165 -198.17151 -198.17151 2.8923423e-05 0.00014028139 2.1753197e-05 -7.5264323e-05 -198.17151 0 188200 -198.17151 -198.17151 1.4718427e-08 8.5017923e-08 5.0798284e-08 -9.1660924e-08 -198.17151 0 188300 -198.17151 -198.17151 -4.9724596e-07 -1.8288881e-07 -2.9994964e-07 -1.0088994e-06 -198.17151 0 188400 -198.17151 -198.17151 8.3903282e-07 8.6854557e-07 1.1213107e-07 1.5364218e-06 -198.17151 0 188464 -198.17151 -198.17151 4.8950697e-07 7.5776565e-07 4.0886526e-07 3.0189e-07 -198.17151 0 Loop time of 4.886 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508498 -198.171508498 -198.171508498 Force two-norm initial, final = 5.31297e-07 3.41065e-09 Force max component initial, final = 4.50131e-07 2.4315e-09 Final line search alpha, max atom move = 1 2.4315e-09 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4743 | 4.4743 | 4.4743 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096218 | 0.096218 | 0.096218 | 0.0 | 1.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.01 Other | | 0.3148 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188464 -198.17151 -198.17151 2.9113867e-05 0.000140396 2.1273887e-05 -7.4328286e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188464 -198.17151 -198.17151 2.9113867e-05 0.000140396 2.1273887e-05 -7.4328286e-05 -198.17151 0 188500 -198.17151 -198.17151 1.9451685e-05 1.4977271e-05 1.9972848e-05 2.3404937e-05 -198.17151 0 188600 -198.17151 -198.17151 -3.9668553e-07 -5.8323589e-07 -5.7109617e-07 -3.5724543e-08 -198.17151 0 188700 -198.17151 -198.17151 5.7209316e-08 -5.6251734e-08 -4.4354562e-08 2.7223424e-07 -198.17151 0 188800 -198.17151 -198.17151 3.1592415e-08 4.2229859e-08 4.1166171e-08 1.1381216e-08 -198.17151 0 188886 -198.17151 -198.17151 2.4328922e-09 3.8464081e-09 1.0032108e-08 -6.5798395e-09 -198.17151 0 Loop time of 6.95801 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508468 -198.171508468 -198.171508468 Force two-norm initial, final = 5.30017e-07 5.70267e-11 Force max component initial, final = 4.50499e-07 3.21908e-11 Final line search alpha, max atom move = 1 3.21908e-11 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3966 | 6.3966 | 6.3966 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 1.71 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.01 Other | | 0.441 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188886 -198.17151 -198.17151 2.8622657e-05 0.00013967596 2.0854063e-05 -7.4662049e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188886 -198.17151 -198.17151 2.8622657e-05 0.00013967596 2.0854063e-05 -7.4662049e-05 -198.17151 0 188900 -198.17151 -198.17151 -1.0733675e-07 1.4853071e-05 -5.9595843e-06 -9.2154973e-06 -198.17151 0 188919 -198.17151 -198.17151 5.4008044e-06 5.4568246e-06 5.3270575e-06 5.418531e-06 -198.17151 0 Loop time of 0.561523 on 1 procs for 33 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508438 -198.171508438 -198.171508438 Force two-norm initial, final = 5.28295e-07 3.03741e-08 Force max component initial, final = 4.48189e-07 1.75097e-08 Final line search alpha, max atom move = 1 1.75097e-08 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5383 | 0.5383 | 0.5383 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Other | | 0.02143 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188919 -198.17151 -198.17151 3.4016882e-05 0.00014516278 2.6150065e-05 -6.9262199e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188919 -198.17151 -198.17151 3.4016882e-05 0.00014516278 2.6150065e-05 -6.9262199e-05 -198.17151 0 188935 -198.17151 -198.17151 -3.9732516e-07 -3.7397158e-07 -4.1175535e-07 -4.0624854e-07 -198.17151 0 Loop time of 0.261573 on 1 procs for 16 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 = -198.171508408 -198.171508408 -198.171508408 Force two-norm initial, final = 5.38299e-07 1.27883e-08 Force max component initial, final = 4.65795e-07 4.39362e-09 Final line search alpha, max atom move = 1 4.39362e-09 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23786 | 0.23786 | 0.23786 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Other | | 0.02286 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 188935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188935 -198.17151 -198.17151 2.8214592e-05 0.00013936582 2.039021e-05 -7.5112249e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188935 -198.17151 -198.17151 2.8214592e-05 0.00013936582 2.039021e-05 -7.5112249e-05 -198.17151 0 189000 -198.17151 -198.17151 -2.6140661e-06 6.2970727e-06 -1.9664528e-05 5.5252567e-06 -198.17151 0 189076 -198.17151 -198.17151 -2.9006972e-08 -5.2905031e-08 1.2594336e-08 -4.671022e-08 -198.17151 0 Loop time of 2.30263 on 1 procs for 141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508378 -198.171508378 -198.171508378 Force two-norm initial, final = 5.28078e-07 3.58224e-10 Force max component initial, final = 4.47193e-07 1.6976e-10 Final line search alpha, max atom move = 1 1.6976e-10 Iterations, force evaluations = 141 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0985 | 2.0985 | 2.0985 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06815 | 0.06815 | 0.06815 | 0.0 | 2.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.1357 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189076 -198.17151 -198.17151 2.8578776e-05 0.00013972077 2.0793515e-05 -7.4777951e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189076 -198.17151 -198.17151 2.8578776e-05 0.00013972077 2.0793515e-05 -7.4777951e-05 -198.17151 0 189100 -198.17151 -198.17151 1.5732568e-06 -1.1640526e-07 2.6872775e-06 2.1488981e-06 -198.17151 0 189200 -198.17151 -198.17151 -2.8003073e-09 -1.2468718e-09 -2.1320324e-09 -5.0220177e-09 -198.17151 0 189300 -198.17151 -198.17151 1.431236e-09 6.9919335e-10 -5.4578449e-09 9.0523595e-09 -198.17151 0 189389 -198.17151 -198.17151 -2.9005914e-10 -5.2480919e-10 1.0794857e-10 -4.5331682e-10 -198.17151 0 Loop time of 5.12489 on 1 procs for 313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508347 -198.171508347 -198.171508347 Force two-norm initial, final = 5.28565e-07 3.42013e-12 Force max component initial, final = 4.48332e-07 1.68399e-12 Final line search alpha, max atom move = 1 1.68399e-12 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7262 | 4.7262 | 4.7262 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 2.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.01 Other | | 0.2846 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189389 -198.17151 -198.17151 2.8603342e-05 0.000139807 2.0759995e-05 -7.4756973e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189389 -198.17151 -198.17151 2.8603342e-05 0.000139807 2.0759995e-05 -7.4756973e-05 -198.17151 0 189400 -198.17151 -198.17151 -5.2281793e-07 -4.2464336e-07 -4.9878845e-07 -6.4502199e-07 -198.17151 0 189500 -198.17151 -198.17151 -2.4050074e-09 -3.9420106e-08 3.1056976e-08 1.1481084e-09 -198.17151 0 189541 -198.17151 -198.17151 1.6095794e-08 -2.3996613e-08 2.2065902e-08 5.0218092e-08 -198.17151 0 Loop time of 2.46873 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508317 -198.171508317 -198.171508317 Force two-norm initial, final = 5.28751e-07 2.81588e-10 Force max component initial, final = 4.48609e-07 1.61139e-10 Final line search alpha, max atom move = 1 1.61139e-10 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2585 | 2.2585 | 2.2585 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048095 | 0.048095 | 0.048095 | 0.0 | 1.95 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Other | | 0.1618 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189541 -198.17151 -198.17151 2.8615582e-05 0.00013981739 2.076094e-05 -7.4731585e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189541 -198.17151 -198.17151 2.8615582e-05 0.00013981739 2.076094e-05 -7.4731585e-05 -198.17151 0 189545 -198.17151 -198.17151 2.8917846e-09 5.6438855e-08 -9.4206292e-08 4.6442791e-08 -198.17151 0 Loop time of 0.0694311 on 1 procs for 4 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508287 -198.171508287 -198.171508287 Force two-norm initial, final = 5.28734e-07 4.52055e-08 Force max component initial, final = 4.48643e-07 1.78954e-08 Final line search alpha, max atom move = 1 1.78954e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068573 | 0.068573 | 0.068573 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.01 Other | | 0.0006263 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189545 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189545 -198.17151 -198.17151 2.8598226e-05 0.00013993164 2.0623639e-05 -7.4760604e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189545 -198.17151 -198.17151 2.8598226e-05 0.00013993164 2.0623639e-05 -7.4760604e-05 -198.17151 0 189600 -198.17151 -198.17151 -1.2964176e-07 -7.5462619e-06 -6.9408816e-06 1.4098218e-05 -198.17151 0 189692 -198.17151 -198.17151 -3.492759e-09 -7.2500008e-09 3.1756265e-10 -3.5458388e-09 -198.17151 0 Loop time of 2.43018 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508257 -198.171508257 -198.171508257 Force two-norm initial, final = 5.30908e-07 2.6407e-11 Force max component initial, final = 4.49009e-07 2.32636e-11 Final line search alpha, max atom move = 1 2.32636e-11 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3181 | 2.3181 | 2.3181 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027855 | 0.027855 | 0.027855 | 0.0 | 1.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Other | | 0.08392 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189692 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189692 -198.17151 -198.17151 2.8587718e-05 0.0001399019 2.0697127e-05 -7.4835877e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189692 -198.17151 -198.17151 2.8587718e-05 0.0001399019 2.0697127e-05 -7.4835877e-05 -198.17151 0 189700 -198.17151 -198.17151 -1.2510572e-08 4.7858414e-06 -4.0392927e-06 -7.8408047e-07 -198.17151 0 189784 -198.17151 -198.17151 -1.6832205e-08 -1.003504e-08 -2.3910102e-08 -1.6551472e-08 -198.17151 0 Loop time of 1.53274 on 1 procs for 92 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508227 -198.171508227 -198.171508227 Force two-norm initial, final = 5.29101e-07 1.00541e-10 Force max component initial, final = 4.48914e-07 7.67221e-11 Final line search alpha, max atom move = 1 7.67221e-11 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061675 | 0.061675 | 0.061675 | 0.0 | 4.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Other | | 0.09585 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 189784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189784 -198.17151 -198.17151 2.8570209e-05 0.00013993294 2.0651833e-05 -7.4874148e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189784 -198.17151 -198.17151 2.8570209e-05 0.00013993294 2.0651833e-05 -7.4874148e-05 -198.17151 0 189800 -198.17151 -198.17151 3.7531142e-07 3.8315669e-07 3.5595257e-07 3.86825e-07 -198.17151 0 189900 -198.17151 -198.17151 -4.0294968e-06 -3.7594023e-06 -2.9068077e-06 -5.4222805e-06 -198.17151 0 190000 -198.17151 -198.17151 -4.7351781e-08 1.8342069e-07 -2.4139386e-07 -8.4082174e-08 -198.17151 0 190021 -198.17151 -198.17151 -1.4632593e-07 8.3917889e-08 -4.1998519e-07 -1.029105e-07 -198.17151 0 Loop time of 3.88107 on 1 procs for 237 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508196 -198.171508196 -198.171508196 Force two-norm initial, final = 5.29225e-07 1.43806e-09 Force max component initial, final = 4.49013e-07 1.34764e-09 Final line search alpha, max atom move = 1 1.34764e-09 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5388 | 3.5388 | 3.5388 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048416 | 0.048416 | 0.048416 | 0.0 | 1.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.01 Other | | 0.2933 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190021 -198.17151 -198.17151 2.8436559e-05 0.00014006075 2.0234702e-05 -7.4985771e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190021 -198.17151 -198.17151 2.8436559e-05 0.00014006075 2.0234702e-05 -7.4985771e-05 -198.17151 0 190100 -198.17151 -198.17151 -2.4461869e-08 2.3072381e-06 1.74956e-06 -4.1301837e-06 -198.17151 0 190147 -198.17151 -198.17151 1.0493552e-08 9.4097807e-09 1.1401867e-08 1.0669008e-08 -198.17151 0 Loop time of 2.07272 on 1 procs for 126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508166 -198.171508166 -198.171508166 Force two-norm initial, final = 5.29566e-07 6.3703e-11 Force max component initial, final = 4.49423e-07 3.6586e-11 Final line search alpha, max atom move = 1 3.6586e-11 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8875 | 1.8875 | 1.8875 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063308 | 0.063308 | 0.063308 | 0.0 | 3.05 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Other | | 0.1216 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190147 -198.17151 -198.17151 2.8589235e-05 0.0001400201 2.0645052e-05 -7.4897442e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190147 -198.17151 -198.17151 2.8589235e-05 0.0001400201 2.0645052e-05 -7.4897442e-05 -198.17151 0 190200 -198.17151 -198.17151 5.2296733e-09 -3.1643956e-06 3.1566661e-06 2.341849e-08 -198.17151 0 190213 -198.17151 -198.17151 3.6829539e-09 1.1494298e-08 -2.3695467e-09 1.9241102e-09 -198.17151 0 Loop time of 1.10508 on 1 procs for 66 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508136 -198.171508136 -198.171508136 Force two-norm initial, final = 5.29493e-07 2.46747e-09 Force max component initial, final = 4.49293e-07 6.9004e-10 Final line search alpha, max atom move = 0.5 3.4502e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9936 | 0.9936 | 0.9936 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044135 | 0.044135 | 0.044135 | 0.0 | 3.99 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Other | | 0.06716 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190213 -198.17151 -198.17151 2.8578293e-05 0.00014005604 2.0610302e-05 -7.4931462e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190213 -198.17151 -198.17151 2.8578293e-05 0.00014005604 2.0610302e-05 -7.4931462e-05 -198.17151 0 190300 -198.17151 -198.17151 -4.0772086e-08 -2.1794995e-08 -4.5789726e-08 -5.4731537e-08 -198.17151 0 190376 -198.17151 -198.17151 -2.0453798e-09 1.0099753e-09 -1.8087012e-08 1.0940897e-08 -198.17151 0 Loop time of 2.64227 on 1 procs for 163 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508106 -198.171508106 -198.171508106 Force two-norm initial, final = 5.29634e-07 6.81173e-11 Force max component initial, final = 4.49408e-07 5.80371e-11 Final line search alpha, max atom move = 1 5.80371e-11 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4133 | 2.4133 | 2.4133 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069308 | 0.069308 | 0.069308 | 0.0 | 2.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.1593 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190376 -198.17151 -198.17151 2.8568423e-05 0.00014007941 2.0573606e-05 -7.4947751e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190376 -198.17151 -198.17151 2.8568423e-05 0.00014007941 2.0573606e-05 -7.4947751e-05 -198.17151 0 190400 -198.17151 -198.17151 8.1771936e-08 4.0306818e-08 1.0062327e-07 1.0438572e-07 -198.17151 0 190417 -198.17151 -198.17151 -4.2989652e-08 -3.4918635e-07 2.7760732e-07 -5.7389928e-08 -198.17151 0 Loop time of 0.686806 on 1 procs for 41 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508076 -198.171508076 -198.171508076 Force two-norm initial, final = 5.297e-07 5.31519e-09 Force max component initial, final = 4.49483e-07 1.62121e-09 Final line search alpha, max atom move = 0.5 8.10606e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66219 | 0.66219 | 0.66219 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.02248 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190417 -198.17151 -198.17151 2.8523307e-05 0.00013976309 2.0848189e-05 -7.5041357e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190417 -198.17151 -198.17151 2.8523307e-05 0.00013976309 2.0848189e-05 -7.5041357e-05 -198.17151 0 190495 -198.17151 -198.17151 -1.6557612e-08 1.3390328e-07 1.2703884e-07 -3.1061495e-07 -198.17151 0 Loop time of 1.27474 on 1 procs for 78 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508046 -198.171508046 -198.171508046 Force two-norm initial, final = 5.29089e-07 3.17467e-09 Force max component initial, final = 4.48468e-07 9.96693e-10 Final line search alpha, max atom move = 0.5 4.98347e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Other | | 0.1097 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190495 -198.17151 -198.17151 2.8545586e-05 0.00014028003 2.067659e-05 -7.5319865e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190495 -198.17151 -198.17151 2.8545586e-05 0.00014028003 2.067659e-05 -7.5319865e-05 -198.17151 0 190500 -198.17151 -198.17151 2.3115362e-06 2.550343e-06 2.6141438e-06 1.7701219e-06 -198.17151 0 190563 -198.17151 -198.17151 -7.8066681e-07 -7.4235191e-07 -7.9195649e-07 -8.0769203e-07 -198.17151 0 Loop time of 1.11214 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508016 -198.171508016 -198.171508016 Force two-norm initial, final = 5.30616e-07 4.90488e-09 Force max component initial, final = 4.50127e-07 2.5917e-09 Final line search alpha, max atom move = 1 2.5917e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 2.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Other | | 0.04701 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190563 -198.17151 -198.17151 2.7777355e-05 0.00013943763 1.9736598e-05 -7.5842164e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190563 -198.17151 -198.17151 2.7777355e-05 0.00013943763 1.9736598e-05 -7.5842164e-05 -198.17151 0 190600 -198.17151 -198.17151 -4.6262823e-06 -8.3495535e-06 -3.458301e-06 -2.0709924e-06 -198.17151 0 190700 -198.17151 -198.17151 -3.0224445e-09 3.7853795e-09 -6.7896049e-09 -6.0631081e-09 -198.17151 0 190800 -198.17151 -198.17151 -3.8511984e-09 -1.1315932e-08 3.1831627e-09 -3.420826e-09 -198.17151 0 190823 -198.17151 -198.17151 1.6382923e-09 1.7901525e-09 3.5844747e-10 2.7662769e-09 -198.17151 0 Loop time of 4.26317 on 1 procs for 260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507986 -198.171507986 -198.171507986 Force two-norm initial, final = 5.28965e-07 1.07999e-11 Force max component initial, final = 4.47424e-07 8.87636e-12 Final line search alpha, max atom move = 1 8.87636e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9565 | 3.9565 | 3.9565 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 2.50 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.01 Other | | 0.1992 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190823 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190823 -198.17151 -198.17151 2.8555506e-05 0.00014021564 2.0507863e-05 -7.505699e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190823 -198.17151 -198.17151 2.8555506e-05 0.00014021564 2.0507863e-05 -7.505699e-05 -198.17151 0 190830 -198.17151 -198.17151 4.0806585e-06 -4.2196349e-06 -5.0358328e-05 6.6819938e-05 -198.17151 0 Loop time of 0.118575 on 1 procs for 7 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507956 -198.171507956 -198.171507956 Force two-norm initial, final = 5.30206e-07 2.69705e-07 Force max component initial, final = 4.4992e-07 2.1441e-07 Final line search alpha, max atom move = 1 2.1441e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096724 | 0.096724 | 0.096724 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.01 Other | | 0.02149 | | | 18.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190830 -198.17151 -198.17151 3.2630366e-05 0.00013602806 -2.9871877e-05 -8.265088e-06 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190830 -198.17151 -198.17151 3.2630366e-05 0.00013602806 -2.9871877e-05 -8.265088e-06 -198.17151 0 190900 -198.17151 -198.17151 -8.809413e-09 -3.1161468e-08 3.876943e-09 8.5628638e-10 -198.17151 0 190906 -198.17151 -198.17151 -2.9417428e-06 -2.9523272e-06 -2.8968519e-06 -2.9760494e-06 -198.17151 0 Loop time of 1.22606 on 1 procs for 76 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507926 -198.171507926 -198.171507926 Force two-norm initial, final = 4.66105e-07 1.85832e-08 Force max component initial, final = 4.36483e-07 9.54947e-09 Final line search alpha, max atom move = 1 9.54947e-09 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1332 | 1.1332 | 1.1332 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 1.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.020508 | 0.020508 | 0.020508 | 0.0 | 1.67 Other | | 0.05233 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190906 -198.17151 -198.17151 2.5603821e-05 0.00013732925 1.7568576e-05 -7.8086359e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190906 -198.17151 -198.17151 2.5603821e-05 0.00013732925 1.7568576e-05 -7.8086359e-05 -198.17151 0 190943 -198.17151 -198.17151 -1.6413932e-09 1.300387e-07 -3.3062186e-07 1.9565899e-07 -198.17151 0 Loop time of 0.592285 on 1 procs for 37 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507896 -198.171507896 -198.171507896 Force two-norm initial, final = 5.251e-07 5.04614e-09 Force max component initial, final = 4.40659e-07 1.96046e-09 Final line search alpha, max atom move = 0.5 9.80228e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56455 | 0.56455 | 0.56455 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Other | | 0.02584 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190943 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190943 -198.17151 -198.17151 2.8539786e-05 0.0001404455 2.0113765e-05 -7.4939913e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190943 -198.17151 -198.17151 2.8539786e-05 0.0001404455 2.0113765e-05 -7.4939913e-05 -198.17151 0 190980 -198.17151 -198.17151 5.6796067e-07 5.6495074e-07 5.5474709e-07 5.8418417e-07 -198.17151 0 Loop time of 0.60905 on 1 procs for 37 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507865 -198.171507865 -198.171507865 Force two-norm initial, final = 5.30531e-07 1.02977e-08 Force max component initial, final = 4.50658e-07 3.9709e-09 Final line search alpha, max atom move = 0.5 1.98545e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58127 | 0.58127 | 0.58127 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00178 | 0.00178 | 0.00178 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Other | | 0.0259 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 190980 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190980 -198.17151 -198.17151 2.9105257e-05 0.00014091426 2.097812e-05 -7.4576614e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190980 -198.17151 -198.17151 2.9105257e-05 0.00014091426 2.097812e-05 -7.4576614e-05 -198.17151 0 191000 -198.17151 -198.17151 6.7375661e-06 3.1594708e-05 -2.3226467e-05 1.1844457e-05 -198.17151 0 191054 -198.17151 -198.17151 4.3436912e-09 5.2264135e-09 -2.1443347e-09 9.9489948e-09 -198.17151 0 Loop time of 1.20141 on 1 procs for 74 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507835 -198.171507835 -198.171507835 Force two-norm initial, final = 5.31608e-07 1.13063e-09 Force max component initial, final = 4.52162e-07 3.81936e-10 Final line search alpha, max atom move = 0.5 1.90968e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1047 | 1.1047 | 1.1047 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036106 | 0.0036106 | 0.0036106 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Other | | 0.0929 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191054 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191054 -198.17151 -198.17151 2.8537461e-05 0.00014038834 2.0400197e-05 -7.5176159e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191054 -198.17151 -198.17151 2.8537461e-05 0.00014038834 2.0400197e-05 -7.5176159e-05 -198.17151 0 191095 -198.17151 -198.17151 1.3987692e-07 1.496599e-07 1.3315295e-07 1.368179e-07 -198.17151 0 Loop time of 0.662082 on 1 procs for 41 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507805 -198.171507805 -198.171507805 Force two-norm initial, final = 5.30869e-07 5.31742e-09 Force max component initial, final = 4.50475e-07 1.75979e-09 Final line search alpha, max atom move = 0.5 8.79893e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61275 | 0.61275 | 0.61275 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Other | | 0.04715 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191095 -198.17151 -198.17151 2.8668857e-05 0.00014056665 2.0514484e-05 -7.507456e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191095 -198.17151 -198.17151 2.8668857e-05 0.00014056665 2.0514484e-05 -7.507456e-05 -198.17151 0 191100 -198.17151 -198.17151 -1.9843741e-06 -1.3362009e-06 -2.3694798e-06 -2.2474416e-06 -198.17151 0 191200 -198.17151 -198.17151 -2.6873091e-08 -4.9805482e-08 -1.5104358e-08 -1.5709433e-08 -198.17151 0 191300 -198.17151 -198.17151 -8.0975163e-09 -6.1028364e-09 -7.4971472e-09 -1.0692565e-08 -198.17151 0 191400 -198.17151 -198.17151 -6.5385228e-11 1.3054726e-09 -2.2685873e-10 -1.2747695e-09 -198.17151 0 191418 -198.17151 -198.17151 4.4638355e-11 -5.8729551e-10 -1.0459566e-09 1.7671671e-09 -198.17151 0 Loop time of 5.3043 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507775 -198.171507775 -198.171507775 Force two-norm initial, final = 5.31232e-07 9.75847e-12 Force max component initial, final = 4.51047e-07 5.67044e-12 Final line search alpha, max atom move = 1 5.67044e-12 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7403 | 4.7403 | 4.7403 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13838 | 0.13838 | 0.13838 | 0.0 | 2.61 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.01 Other | | 0.4248 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191418 -198.17151 -198.17151 2.8524888e-05 0.0001404503 2.0359206e-05 -7.5234846e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191418 -198.17151 -198.17151 2.8524888e-05 0.0001404503 2.0359206e-05 -7.5234846e-05 -198.17151 0 191419 -198.17151 -198.17151 -2.3380254e-05 -1.4633005e-05 -3.8703321e-05 -1.6804435e-05 -198.17151 0 Loop time of 0.02455 on 1 procs for 1 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 = -198.171507745 -198.171507745 -198.171507745 Force two-norm initial, final = 5.31048e-07 1.91552e-07 Force max component initial, final = 4.50673e-07 1.2419e-07 Final line search alpha, max atom move = 1 1.2419e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024278 | 0.024278 | 0.024278 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.01 Other | | 0.0001981 | | | 0.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191419 -198.17151 -198.17151 5.1404405e-06 0.00012585172 -1.8364064e-05 -9.2066336e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191419 -198.17151 -198.17151 5.1404405e-06 0.00012585172 -1.8364064e-05 -9.2066336e-05 -198.17151 0 191500 -198.17151 -198.17151 -4.3991089e-09 -1.0310835e-07 2.2815382e-07 -1.3824279e-07 -198.17151 0 191600 -198.17151 -198.17151 -7.930406e-09 -1.5512856e-08 -2.6048204e-08 1.7769842e-08 -198.17151 0 191602 -198.17151 -198.17151 1.9267921e-09 -1.021795e-08 1.2384174e-08 3.6141518e-09 -198.17151 0 Loop time of 3.01463 on 1 procs for 183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507715 -198.171507715 -198.171507715 Force two-norm initial, final = 5.64671e-07 5.82416e-11 Force max component initial, final = 4.0383e-07 3.9738e-11 Final line search alpha, max atom move = 1 3.9738e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8305 | 2.8305 | 2.8305 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049802 | 0.049802 | 0.049802 | 0.0 | 1.65 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Other | | 0.1339 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191602 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191602 -198.17151 -198.17151 2.8518425e-05 0.00014050832 2.0330526e-05 -7.5283567e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191602 -198.17151 -198.17151 2.8518425e-05 0.00014050832 2.0330526e-05 -7.5283567e-05 -198.17151 0 191700 -198.17151 -198.17151 -9.083004e-08 -1.1981704e-07 -6.8672449e-08 -8.4000633e-08 -198.17151 0 191800 -198.17151 -198.17151 -1.7133505e-08 -1.7403519e-08 -3.2579191e-08 -1.4178054e-09 -198.17151 0 191820 -198.17151 -198.17151 -9.8553054e-10 -5.1576965e-10 -1.4378716e-09 -1.0029504e-09 -198.17151 0 Loop time of 3.55331 on 1 procs for 218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507685 -198.171507685 -198.171507685 Force two-norm initial, final = 5.31267e-07 1.0234e-11 Force max component initial, final = 4.5086e-07 4.61381e-12 Final line search alpha, max atom move = 1 4.61381e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2724 | 3.2724 | 3.2724 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031204 | 0.031204 | 0.031204 | 0.0 | 0.88 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.01 Other | | 0.2491 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191820 -198.17151 -198.17151 2.8511403e-05 0.00014055193 2.0295725e-05 -7.5313445e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191820 -198.17151 -198.17151 2.8511403e-05 0.00014055193 2.0295725e-05 -7.5313445e-05 -198.17151 0 191885 -198.17151 -198.17151 5.4787531e-10 -8.1767719e-08 -7.1769894e-08 1.5518124e-07 -198.17151 0 Loop time of 1.06302 on 1 procs for 65 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507656 -198.171507656 -198.171507656 Force two-norm initial, final = 5.31416e-07 2.53703e-09 Force max component initial, final = 4.50999e-07 6.92437e-10 Final line search alpha, max atom move = 0.5 3.46218e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023645 | 0.023645 | 0.023645 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Other | | 0.03041 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191885 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191885 -198.17151 -198.17151 2.8508796e-05 0.00014050454 2.0204387e-05 -7.518254e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191885 -198.17151 -198.17151 2.8508796e-05 0.00014050454 2.0204387e-05 -7.518254e-05 -198.17151 0 191900 -198.17151 -198.17151 3.290769e-08 -6.192525e-08 -2.0817693e-08 1.8146601e-07 -198.17151 0 191925 -198.17151 -198.17151 1.1515561e-05 1.4374602e-05 6.2422826e-06 1.3929798e-05 -198.17151 0 Loop time of 0.659413 on 1 procs for 40 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 = -198.171507626 -198.171507626 -198.171507626 Force two-norm initial, final = 5.31072e-07 6.75131e-08 Force max component initial, final = 4.50847e-07 4.61249e-08 Final line search alpha, max atom move = 1 4.61249e-08 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61042 | 0.61042 | 0.61042 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Other | | 0.04691 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 191925 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191925 -198.17151 -198.17151 4.0019659e-05 0.00015499474 2.6497408e-05 -6.1433172e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191925 -198.17151 -198.17151 4.0019659e-05 0.00015499474 2.6497408e-05 -6.1433172e-05 -198.17151 0 192000 -198.17151 -198.17151 1.6833933e-07 -6.1963728e-06 -3.5301293e-06 1.023152e-05 -198.17151 0 192100 -198.17151 -198.17151 -6.3124188e-09 -5.4206831e-09 -1.1170696e-08 -2.3458768e-09 -198.17151 0 192200 -198.17151 -198.17151 -9.4067637e-10 -2.6728728e-09 -7.2996927e-10 5.8081291e-10 -198.17151 0 192277 -198.17151 -198.17151 9.6068377e-11 5.0750101e-10 1.5648748e-10 -3.7578335e-10 -198.17151 0 Loop time of 5.83512 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507596 -198.171507596 -198.171507596 Force two-norm initial, final = 5.56623e-07 2.18356e-12 Force max component initial, final = 4.97343e-07 1.62846e-12 Final line search alpha, max atom move = 1 1.62846e-12 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3426 | 5.3426 | 5.3426 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 2.60 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.01 Other | | 0.3399 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192277 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192277 -198.17151 -198.17151 2.8500048e-05 0.00014065456 2.0234209e-05 -7.5388621e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192277 -198.17151 -198.17151 2.8500048e-05 0.00014065456 2.0234209e-05 -7.5388621e-05 -198.17151 0 192300 -198.17151 -198.17151 1.1657379e-06 1.2847293e-06 1.4314881e-06 7.8099645e-07 -198.17151 0 192353 -198.17151 -198.17151 4.5112588e-09 -4.1309931e-07 1.0467828e-07 3.219548e-07 -198.17151 0 Loop time of 1.26841 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507566 -198.171507566 -198.171507566 Force two-norm initial, final = 5.31783e-07 2.4506e-09 Force max component initial, final = 4.51329e-07 1.32554e-09 Final line search alpha, max atom move = 0.5 6.62771e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038214 | 0.0038214 | 0.0038214 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Other | | 0.05277 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192353 -198.17151 -198.17151 2.8500335e-05 0.00014027477 2.0317777e-05 -7.5091545e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192353 -198.17151 -198.17151 2.8500335e-05 0.00014027477 2.0317777e-05 -7.5091545e-05 -198.17151 0 192400 -198.17151 -198.17151 -4.1617786e-08 9.1288647e-06 -9.8345584e-06 5.8084027e-07 -198.17151 0 192445 -198.17151 -198.17151 1.5229782e-08 -2.1019185e-08 1.8210242e-09 6.4887508e-08 -198.17151 0 Loop time of 1.55024 on 1 procs for 92 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507536 -198.171507536 -198.171507536 Force two-norm initial, final = 5.30464e-07 2.20815e-10 Force max component initial, final = 4.5011e-07 2.08209e-10 Final line search alpha, max atom move = 1 2.08209e-10 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065766 | 0.065766 | 0.065766 | 0.0 | 4.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Other | | 0.07537 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192445 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192445 -198.17151 -198.17151 2.8506874e-05 0.00014070072 2.0193818e-05 -7.5373916e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192445 -198.17151 -198.17151 2.8506874e-05 0.00014070072 2.0193818e-05 -7.5373916e-05 -198.17151 0 192500 -198.17151 -198.17151 3.2524515e-06 3.7320257e-06 3.106935e-06 2.9183938e-06 -198.17151 0 192514 -198.17151 -198.17151 1.5716258e-08 7.3267158e-11 2.0120384e-08 2.6955121e-08 -198.17151 0 Loop time of 1.13661 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507506 -198.171507506 -198.171507506 Force two-norm initial, final = 5.3187e-07 2.45784e-09 Force max component initial, final = 4.51477e-07 6.87316e-10 Final line search alpha, max atom move = 0.5 3.43658e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033891 | 0.0033891 | 0.0033891 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Other | | 0.05128 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192514 -198.17151 -198.17151 2.8503197e-05 0.00014075563 2.0191105e-05 -7.5437141e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192514 -198.17151 -198.17151 2.8503197e-05 0.00014075563 2.0191105e-05 -7.5437141e-05 -198.17151 0 192574 -198.17151 -198.17151 -1.5030916e-05 -2.4142334e-05 -3.1957678e-06 -1.7754646e-05 -198.17151 0 Loop time of 0.988696 on 1 procs for 60 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507476 -198.171507476 -198.171507476 Force two-norm initial, final = 5.32138e-07 9.68716e-08 Force max component initial, final = 4.51653e-07 7.74673e-08 Final line search alpha, max atom move = 1 7.74673e-08 Iterations, force evaluations = 60 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91516 | 0.91516 | 0.91516 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00297 | 0.00297 | 0.00297 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Other | | 0.07046 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192574 -198.17151 -198.17151 1.3452439e-05 0.00011664714 1.6954171e-05 -9.3243991e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192574 -198.17151 -198.17151 1.3452439e-05 0.00011664714 1.6954171e-05 -9.3243991e-05 -198.17151 0 192600 -198.17151 -198.17151 6.4615858e-08 9.4008968e-08 1.4470928e-07 -4.4870678e-08 -198.17151 0 192698 -198.17151 -198.17151 -4.8394704e-11 2.4583087e-09 -2.4045767e-09 -1.989161e-10 -198.17151 0 Loop time of 2.05336 on 1 procs for 124 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507446 -198.171507446 -198.171507446 Force two-norm initial, final = 4.98963e-07 1.33187e-11 Force max component initial, final = 3.74294e-07 7.88816e-12 Final line search alpha, max atom move = 1 7.88816e-12 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059333 | 0.059333 | 0.059333 | 0.0 | 2.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Other | | 0.07629 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192698 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192698 -198.17151 -198.17151 2.8479145e-05 0.00014082577 2.0126518e-05 -7.5514849e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192698 -198.17151 -198.17151 2.8479145e-05 0.00014082577 2.0126518e-05 -7.5514849e-05 -198.17151 0 192700 -198.17151 -198.17151 2.1918768e-05 6.2411207e-06 2.1407114e-05 3.8108069e-05 -198.17151 0 192772 -198.17151 -198.17151 3.7941583e-09 -8.640849e-08 -5.8514197e-08 1.5630516e-07 -198.17151 0 Loop time of 1.20735 on 1 procs for 74 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 = -198.171507416 -198.171507416 -198.171507416 Force two-norm initial, final = 5.32394e-07 1.95141e-09 Force max component initial, final = 4.51878e-07 5.01548e-10 Final line search alpha, max atom move = 0.5 2.50774e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036743 | 0.0036743 | 0.0036743 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Other | | 0.08476 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192772 -198.17151 -198.17151 2.8478832e-05 0.00014077075 2.0049343e-05 -7.5383598e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192772 -198.17151 -198.17151 2.8478832e-05 0.00014077075 2.0049343e-05 -7.5383598e-05 -198.17151 0 192800 -198.17151 -198.17151 2.6819176e-07 -1.6170622e-07 5.7286529e-08 9.0899499e-07 -198.17151 0 192810 -198.17151 -198.17151 -1.7019357e-07 1.0232696e-07 -4.2861183e-07 -1.8429583e-07 -198.17151 0 Loop time of 0.613197 on 1 procs for 38 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507386 -198.171507386 -198.171507386 Force two-norm initial, final = 5.32077e-07 5.1841e-09 Force max component initial, final = 4.51702e-07 1.98456e-09 Final line search alpha, max atom move = 0.5 9.9228e-10 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5646 | 0.5646 | 0.5646 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Other | | 0.0466 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192810 -198.17151 -198.17151 2.8300725e-05 0.00014099338 1.9658244e-05 -7.5749451e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192810 -198.17151 -198.17151 2.8300725e-05 0.00014099338 1.9658244e-05 -7.5749451e-05 -198.17151 0 192900 -198.17151 -198.17151 -2.5371632e-08 -2.5082924e-08 -2.2267203e-08 -2.8764769e-08 -198.17151 0 192962 -198.17151 -198.17151 2.4361051e-10 5.3483286e-10 4.1051878e-10 -2.1452011e-10 -198.17151 0 Loop time of 2.47216 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507357 -198.171507357 -198.171507357 Force two-norm initial, final = 5.33038e-07 3.39098e-12 Force max component initial, final = 4.52416e-07 1.71616e-12 Final line search alpha, max atom move = 1 1.71616e-12 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2656 | 2.2656 | 2.2656 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068757 | 0.068757 | 0.068757 | 0.0 | 2.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Other | | 0.1374 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192962 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192962 -198.17151 -198.17151 2.8467011e-05 0.00014092544 2.0066243e-05 -7.5590645e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192962 -198.17151 -198.17151 2.8467011e-05 0.00014092544 2.0066243e-05 -7.5590645e-05 -198.17151 0 192996 -198.17151 -198.17151 -2.6272392e-10 1.5002208e-09 9.7521163e-09 -1.2040509e-08 -198.17151 0 Loop time of 0.565363 on 1 procs for 34 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507327 -198.171507327 -198.171507327 Force two-norm initial, final = 5.32754e-07 4.85927e-09 Force max component initial, final = 4.52198e-07 2.00778e-09 Final line search alpha, max atom move = 0.5 1.00389e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51753 | 0.51753 | 0.51753 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Other | | 0.04605 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 192996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192996 -198.17151 -198.17151 2.8462341e-05 0.00014096025 2.0054542e-05 -7.5627772e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192996 -198.17151 -198.17151 2.8462341e-05 0.00014096025 2.0054542e-05 -7.5627772e-05 -198.17151 0 193000 -198.17151 -198.17151 7.1947534e-09 5.9554863e-08 -8.751091e-08 4.9540306e-08 -198.17151 0 193100 -198.17151 -198.17151 1.6037595e-08 -8.2920034e-09 2.2860876e-08 3.3543911e-08 -198.17151 0 193200 -198.17151 -198.17151 1.0098594e-08 5.9613745e-09 1.0144598e-08 1.418981e-08 -198.17151 0 193219 -198.17151 -198.17151 -1.0710654e-09 -1.3652749e-09 -1.1180762e-09 -7.2984524e-10 -198.17151 0 Loop time of 3.67062 on 1 procs for 223 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 = -198.171507297 -198.171507297 -198.171507297 Force two-norm initial, final = 5.32919e-07 8.90929e-12 Force max component initial, final = 4.5231e-07 4.38086e-12 Final line search alpha, max atom move = 1 4.38086e-12 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4497 | 3.4497 | 3.4497 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 1.86 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.01 Other | | 0.1521 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 193219 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193219 -198.17151 -198.17151 2.8457426e-05 0.00014099129 2.0022635e-05 -7.5641643e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193219 -198.17151 -198.17151 2.8457426e-05 0.00014099129 2.0022635e-05 -7.5641643e-05 -198.17151 0 193300 -198.17151 -198.17151 5.4668319e-07 2.1867743e-06 5.5524209e-06 -6.0991456e-06 -198.17151 0 193400 -198.17151 -198.17151 1.3577949e-09 1.4076061e-09 2.000235e-09 6.6554344e-10 -198.17151 0 193500 -198.17151 -198.17151 5.4980171e-10 -5.6013618e-11 8.3519204e-10 8.702267e-10 -198.17151 0 193519 -198.17151 -198.17151 -1.9849822e-11 -1.6657422e-10 -3.4242354e-10 4.4944829e-10 -198.17151 0 Loop time of 4.89141 on 1 procs for 300 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507267 -198.171507267 -198.171507267 Force two-norm initial, final = 5.32992e-07 2.04325e-12 Force max component initial, final = 4.52409e-07 1.44218e-12 Final line search alpha, max atom move = 1 1.44218e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5609 | 4.5609 | 4.5609 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071884 | 0.071884 | 0.071884 | 0.0 | 1.47 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.01 Other | | 0.258 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 193519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193519 -198.17151 -198.17151 2.8454311e-05 0.00014102629 2.0002388e-05 -7.5665743e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193519 -198.17151 -198.17151 2.8454311e-05 0.00014102629 2.0002388e-05 -7.5665743e-05 -198.17151 0 193555 -198.17151 -198.17151 7.6372108e-09 8.8202558e-09 2.6887739e-08 -1.2796363e-08 -198.17151 0 Loop time of 0.591229 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507237 -198.171507237 -198.171507237 Force two-norm initial, final = 5.33115e-07 4.86898e-09 Force max component initial, final = 4.52522e-07 2.01749e-09 Final line search alpha, max atom move = 0.5 1.00874e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54302 | 0.54302 | 0.54302 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Other | | 0.04636 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 193555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193555 -198.17151 -198.17151 2.8457843e-05 0.00014106921 2.0008607e-05 -7.5704288e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193555 -198.17151 -198.17151 2.8457843e-05 0.00014106921 2.0008607e-05 -7.5704288e-05 -198.17151 0 193600 -198.17151 -198.17151 -1.1018934e-07 -1.8288754e-05 -1.3864948e-05 3.1823134e-05 -198.17151 0 193700 -198.17151 -198.17151 -2.2735884e-09 -1.3036736e-08 8.0289148e-09 -1.8129439e-09 -198.17151 0 193800 -198.17151 -198.17151 1.0342308e-09 -3.6221156e-09 2.394266e-09 4.3305419e-09 -198.17151 0 193816 -198.17151 -198.17151 -3.3810973e-09 -1.1367235e-08 2.6161413e-09 -1.3921983e-09 -198.17151 0 Loop time of 4.28447 on 1 procs for 261 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507207 -198.171507207 -198.171507207 Force two-norm initial, final = 5.33309e-07 3.8638e-11 Force max component initial, final = 4.52659e-07 3.64749e-11 Final line search alpha, max atom move = 1 3.64749e-11 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9369 | 3.9369 | 3.9369 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090517 | 0.090517 | 0.090517 | 0.0 | 2.11 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.2563 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 193816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193816 -198.17151 -198.17151 2.8442653e-05 0.00014108285 1.9963274e-05 -7.571817e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193816 -198.17151 -198.17151 2.8442653e-05 0.00014108285 1.9963274e-05 -7.571817e-05 -198.17151 0 193900 -198.17151 -198.17151 6.9714507e-07 1.6499731e-06 1.4510221e-06 -1.00956e-06 -198.17151 0 194000 -198.17151 -198.17151 6.9369635e-07 6.8154486e-07 6.9826684e-07 7.0127736e-07 -198.17151 0 194100 -198.17151 -198.17151 1.4392147e-07 -1.4170649e-07 -8.3432834e-08 6.5690372e-07 -198.17151 0 194143 -198.17151 -198.17151 -4.1110115e-07 4.8357099e-08 -4.6000352e-08 -1.2356602e-06 -198.17151 0 Loop time of 5.37398 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507178 -198.171507178 -198.171507178 Force two-norm initial, final = 5.33331e-07 4.13219e-09 Force max component initial, final = 4.52703e-07 3.96496e-09 Final line search alpha, max atom move = 1 3.96496e-09 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0337 | 5.0337 | 5.0337 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036489 | 0.036489 | 0.036489 | 0.0 | 0.68 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.01 Other | | 0.303 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194143 -198.17151 -198.17151 2.8030791e-05 0.00014117642 1.989363e-05 -7.6977682e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194143 -198.17151 -198.17151 2.8030791e-05 0.00014117642 1.989363e-05 -7.6977682e-05 -198.17151 0 194200 -198.17151 -198.17151 -2.5340758e-06 -5.8495156e-06 -7.9696257e-06 6.2169138e-06 -198.17151 0 194300 -198.17151 -198.17151 -5.6349213e-07 -3.4822159e-08 -1.1347855e-06 -5.2086875e-07 -198.17151 0 194400 -198.17151 -198.17151 -6.4249768e-09 -2.0119564e-08 -9.4561481e-09 1.0300781e-08 -198.17151 0 194449 -198.17151 -198.17151 5.4442694e-10 8.1052244e-10 5.3999695e-10 2.8276141e-10 -198.17151 0 Loop time of 5.01488 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507148 -198.171507148 -198.171507148 Force two-norm initial, final = 5.35417e-07 5.47084e-12 Force max component initial, final = 4.53003e-07 2.60078e-12 Final line search alpha, max atom move = 1 2.60078e-12 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5486 | 4.5486 | 4.5486 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096696 | 0.096696 | 0.096696 | 0.0 | 1.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Other | | 0.3689 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194449 -198.17151 -198.17151 2.8438277e-05 0.0001411627 1.9919157e-05 -7.5767027e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194449 -198.17151 -198.17151 2.8438277e-05 0.0001411627 1.9919157e-05 -7.5767027e-05 -198.17151 0 194500 -198.17151 -198.17151 -2.444678e-08 3.3457933e-08 -1.5407956e-07 4.7281289e-08 -198.17151 0 194600 -198.17151 -198.17151 -3.5906228e-09 6.8191934e-09 -1.754343e-08 -4.7631482e-11 -198.17151 0 194635 -198.17151 -198.17151 -2.3628189e-09 -2.7973948e-09 2.169667e-09 -6.4607288e-09 -198.17151 0 Loop time of 3.0549 on 1 procs for 186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507118 -198.171507118 -198.171507118 Force two-norm initial, final = 5.33604e-07 2.4018e-11 Force max component initial, final = 4.52959e-07 2.0731e-11 Final line search alpha, max atom move = 1 2.0731e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8778 | 2.8778 | 2.8778 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050198 | 0.050198 | 0.050198 | 0.0 | 1.64 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.01 Other | | 0.1264 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194635 -198.17151 -198.17151 2.8431234e-05 0.00014119302 1.9899746e-05 -7.5799068e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194635 -198.17151 -198.17151 2.8431234e-05 0.00014119302 1.9899746e-05 -7.5799068e-05 -198.17151 0 194700 -198.17151 -198.17151 1.4169049e-06 5.318146e-06 4.8813415e-06 -5.9487728e-06 -198.17151 0 194790 -198.17151 -198.17151 2.5652103e-09 8.6326674e-10 1.7532263e-11 6.8148318e-09 -198.17151 0 Loop time of 2.54421 on 1 procs for 155 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 = -198.171507088 -198.171507088 -198.171507088 Force two-norm initial, final = 5.33727e-07 2.39553e-11 Force max component initial, final = 4.53057e-07 2.18673e-11 Final line search alpha, max atom move = 1 2.18673e-11 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4554 | 2.4554 | 2.4554 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0443 | 0.0443 | 0.0443 | 0.0 | 1.74 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Other | | 0.04411 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194790 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194790 -198.17151 -198.17151 2.8432019e-05 0.00014123051 1.9876569e-05 -7.5811018e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194790 -198.17151 -198.17151 2.8432019e-05 0.00014123051 1.9876569e-05 -7.5811018e-05 -198.17151 0 194800 -198.17151 -198.17151 3.4492583e-06 3.4300822e-06 3.4859363e-06 3.4317564e-06 -198.17151 0 194810 -198.17151 -198.17151 1.4866416e-05 6.6694334e-06 2.6806642e-05 1.1123173e-05 -198.17151 0 Loop time of 0.330329 on 1 procs for 20 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 = -198.171507059 -198.171507059 -198.171507059 Force two-norm initial, final = 5.33838e-07 9.59072e-08 Force max component initial, final = 4.53177e-07 8.60165e-08 Final line search alpha, max atom move = 1 8.60165e-08 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30578 | 0.30578 | 0.30578 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Other | | 0.02347 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194810 -198.17151 -198.17151 4.3291709e-05 0.00014793293 4.6662146e-05 -6.4719948e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194810 -198.17151 -198.17151 4.3291709e-05 0.00014793293 4.6662146e-05 -6.4719948e-05 -198.17151 0 194900 -198.17151 -198.17151 -7.3727248e-10 -2.3843479e-09 1.6639237e-09 -1.4913932e-09 -198.17151 0 194922 -198.17151 -198.17151 -1.9322912e-09 1.7347409e-10 -2.5998784e-10 -5.7103599e-09 -198.17151 0 Loop time of 1.84066 on 1 procs for 112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507029 -198.171507029 -198.171507029 Force two-norm initial, final = 5.54352e-07 2.50522e-11 Force max component initial, final = 4.74683e-07 1.83233e-11 Final line search alpha, max atom move = 1 1.83233e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6871 | 1.6871 | 1.6871 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038177 | 0.038177 | 0.038177 | 0.0 | 2.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Other | | 0.1151 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 194922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194922 -198.17151 -198.17151 2.8419228e-05 0.00014129754 1.9834222e-05 -7.5874075e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194922 -198.17151 -198.17151 2.8419228e-05 0.00014129754 1.9834222e-05 -7.5874075e-05 -198.17151 0 195000 -198.17151 -198.17151 -2.6534369e-06 -4.1864486e-06 -1.4206726e-06 -2.3531895e-06 -198.17151 0 195096 -198.17151 -198.17151 -1.2564982e-08 -9.2171576e-09 -8.9085933e-09 -1.9569196e-08 -198.17151 0 Loop time of 2.89651 on 1 procs for 174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506999 -198.171506999 -198.171506999 Force two-norm initial, final = 5.34098e-07 7.53095e-11 Force max component initial, final = 4.53392e-07 6.27931e-11 Final line search alpha, max atom move = 1 6.27931e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.701 | 2.701 | 2.701 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069849 | 0.069849 | 0.069849 | 0.0 | 2.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.01 Other | | 0.1253 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195096 -198.17151 -198.17151 2.8404428e-05 0.00014132198 1.9804538e-05 -7.5913231e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195096 -198.17151 -198.17151 2.8404428e-05 0.00014132198 1.9804538e-05 -7.5913231e-05 -198.17151 0 195100 -198.17151 -198.17151 2.4496244e-09 5.3933189e-08 -9.2191255e-08 4.5606939e-08 -198.17151 0 195200 -198.17151 -198.17151 -4.5737882e-11 -4.8692371e-09 1.284976e-09 3.4470476e-09 -198.17151 0 195300 -198.17151 -198.17151 7.8364397e-10 9.0527316e-10 1.471072e-09 -2.5413275e-11 -198.17151 0 195400 -198.17151 -198.17151 -2.6552911e-10 -9.94517e-10 -7.3782878e-10 9.3575846e-10 -198.17151 0 Loop time of 4.9929 on 1 procs for 304 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506969 -198.171506969 -198.171506969 Force two-norm initial, final = 5.34211e-07 5.07746e-12 Force max component initial, final = 4.5347e-07 3.19118e-12 Final line search alpha, max atom move = 1 3.19118e-12 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6245 | 4.6245 | 4.6245 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 2.99 Output | 0.016413 | 0.016413 | 0.016413 | 0.0 | 0.33 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.01 Other | | 0.2019 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195400 -198.17151 -198.17151 2.8412562e-05 0.00014136404 1.9791616e-05 -7.591797e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195400 -198.17151 -198.17151 2.8412562e-05 0.00014136404 1.9791616e-05 -7.591797e-05 -198.17151 0 195500 -198.17151 -198.17151 -6.2047139e-09 -3.1964484e-09 -2.3326495e-09 -1.3085044e-08 -198.17151 0 195521 -198.17151 -198.17151 3.4016152e-09 1.0438918e-08 -8.1260196e-09 7.8919474e-09 -198.17151 0 Loop time of 1.97748 on 1 procs for 121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150694 -198.17150694 -198.17150694 Force two-norm initial, final = 5.34328e-07 5.25529e-11 Force max component initial, final = 4.53605e-07 3.34961e-11 Final line search alpha, max atom move = 1 3.34961e-11 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8386 | 1.8386 | 1.8386 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 1.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Other | | 0.1123 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195521 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195521 -198.17151 -198.17151 2.841212e-05 0.00014140938 1.9763263e-05 -7.5936284e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195521 -198.17151 -198.17151 2.841212e-05 0.00014140938 1.9763263e-05 -7.5936284e-05 -198.17151 0 195585 -198.17151 -198.17151 1.9873979e-06 2.3574352e-06 1.5863499e-06 2.0184087e-06 -198.17151 0 Loop time of 1.04013 on 1 procs for 64 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 = -198.17150691 -198.17150691 -198.17150691 Force two-norm initial, final = 5.34469e-07 1.14451e-08 Force max component initial, final = 4.53751e-07 7.56448e-09 Final line search alpha, max atom move = 1 7.56448e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99033 | 0.99033 | 0.99033 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031781 | 0.0031781 | 0.0031781 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Other | | 0.0465 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195585 -198.17151 -198.17151 3.0391957e-05 0.00014379023 2.1336671e-05 -7.3951025e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195585 -198.17151 -198.17151 3.0391957e-05 0.00014379023 2.1336671e-05 -7.3951025e-05 -198.17151 0 195600 -198.17151 -198.17151 -8.0027478e-07 -8.3453576e-07 -7.4316558e-07 -8.23123e-07 -198.17151 0 195655 -198.17151 -198.17151 1.2294775e-06 -3.0731924e-06 7.1223844e-06 -3.607596e-07 -198.17151 0 Loop time of 1.17893 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150688 -198.17150688 -198.17150688 Force two-norm initial, final = 5.38728e-07 2.49564e-08 Force max component initial, final = 4.6139e-07 2.28541e-08 Final line search alpha, max atom move = 1 2.28541e-08 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 2.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Other | | 0.04346 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195655 -198.17151 -198.17151 2.9629881e-05 0.00013839346 2.6851652e-05 -7.6355468e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195655 -198.17151 -198.17151 2.9629881e-05 0.00013839346 2.6851652e-05 -7.6355468e-05 -198.17151 0 195691 -198.17151 -198.17151 4.3200155e-06 8.3978363e-06 -1.8885277e-06 6.450738e-06 -198.17151 0 Loop time of 0.61263 on 1 procs for 36 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 = -198.171506851 -198.171506851 -198.171506851 Force two-norm initial, final = 5.30116e-07 3.48294e-08 Force max component initial, final = 4.44073e-07 2.69468e-08 Final line search alpha, max atom move = 1 2.69468e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58489 | 0.58489 | 0.58489 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Other | | 0.02593 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195691 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195691 -198.17151 -198.17151 3.2716287e-05 0.00014989832 1.7819787e-05 -6.9569245e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195691 -198.17151 -198.17151 3.2716287e-05 0.00014989832 1.7819787e-05 -6.9569245e-05 -198.17151 0 195700 -198.17151 -198.17151 5.0112437e-09 -7.9716069e-07 4.2531069e-07 3.8688374e-07 -198.17151 0 195701 -198.17151 -198.17151 -2.3717446e-06 -2.3805628e-06 -2.3258676e-06 -2.4088035e-06 -198.17151 0 Loop time of 0.189067 on 1 procs for 10 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 = -198.171506821 -198.171506821 -198.171506821 Force two-norm initial, final = 5.48506e-07 2.18062e-08 Force max component initial, final = 4.8099e-07 7.72931e-09 Final line search alpha, max atom move = 1 7.72931e-09 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16651 | 0.16651 | 0.16651 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Other | | 0.02197 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195701 -198.17151 -198.17151 2.602038e-05 0.00013915385 1.7361369e-05 -7.8454079e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195701 -198.17151 -198.17151 2.602038e-05 0.00013915385 1.7361369e-05 -7.8454079e-05 -198.17151 0 195744 -198.17151 -198.17151 -4.3287134e-05 -4.6484315e-05 -4.5265703e-05 -3.8111384e-05 -198.17151 0 Loop time of 0.706601 on 1 procs for 43 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506791 -198.171506791 -198.171506791 Force two-norm initial, final = 5.31523e-07 2.42043e-07 Force max component initial, final = 4.46513e-07 1.49158e-07 Final line search alpha, max atom move = 1 1.49158e-07 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69758 | 0.69758 | 0.69758 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022326 | 0.0022326 | 0.0022326 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Other | | 0.006688 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195744 -198.17151 -198.17151 -1.4899158e-05 9.5083896e-05 -2.5599492e-05 -0.00011418188 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195744 -198.17151 -198.17151 -1.4899158e-05 9.5083896e-05 -2.5599492e-05 -0.00011418188 -198.17151 0 195771 -198.17151 -198.17151 -3.0330911e-06 -2.9806472e-06 -3.1049883e-06 -3.0136376e-06 -198.17151 0 Loop time of 0.443623 on 1 procs for 27 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 = -198.171506762 -198.171506762 -198.171506762 Force two-norm initial, final = 5.00724e-07 2.208e-08 Force max component initial, final = 3.66384e-07 9.96321e-09 Final line search alpha, max atom move = 1 9.96321e-09 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41772 | 0.41772 | 0.41772 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 4.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.01 Other | | 0.004193 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195771 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195771 -198.17151 -198.17151 2.5350727e-05 0.00013862145 1.6540178e-05 -7.9109452e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195771 -198.17151 -198.17151 2.5350727e-05 0.00013862145 1.6540178e-05 -7.9109452e-05 -198.17151 0 195800 -198.17151 -198.17151 -3.0955263e-07 7.3764942e-06 5.7661869e-07 -8.8817708e-06 -198.17151 0 195900 -198.17151 -198.17151 -2.1169826e-08 -1.0737852e-07 1.6435294e-09 4.2225516e-08 -198.17151 0 195983 -198.17151 -198.17151 1.4116839e-07 4.1569895e-07 -1.3296175e-07 1.4076797e-07 -198.17151 0 Loop time of 3.48451 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506732 -198.171506732 -198.171506732 Force two-norm initial, final = 5.30731e-07 1.52619e-09 Force max component initial, final = 4.44805e-07 1.33388e-09 Final line search alpha, max atom move = 1 1.33388e-09 Iterations, force evaluations = 212 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2941 | 3.2941 | 3.2941 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031063 | 0.031063 | 0.031063 | 0.0 | 0.89 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.01 Other | | 0.1589 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 195983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195983 -198.17151 -198.17151 2.8520846e-05 0.0001420517 1.9491158e-05 -7.5980317e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195983 -198.17151 -198.17151 2.8520846e-05 0.0001420517 1.9491158e-05 -7.5980317e-05 -198.17151 0 196000 -198.17151 -198.17151 -8.2014064e-09 -3.976575e-07 -3.2214344e-07 6.9519672e-07 -198.17151 0 196100 -198.17151 -198.17151 -4.5875546e-09 -1.0575176e-08 3.434226e-11 -3.2218296e-09 -198.17151 0 196174 -198.17151 -198.17151 1.3883254e-09 1.9811009e-09 5.0580585e-09 -2.8741833e-09 -198.17151 0 Loop time of 3.15182 on 1 procs for 191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506702 -198.171506702 -198.171506702 Force two-norm initial, final = 5.36198e-07 3.15972e-11 Force max component initial, final = 4.55812e-07 1.62302e-11 Final line search alpha, max atom move = 1 1.62302e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9004 | 2.9004 | 2.9004 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086918 | 0.086918 | 0.086918 | 0.0 | 2.76 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Other | | 0.164 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 196174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196174 -198.17151 -198.17151 2.8376928e-05 0.00014167181 1.9608177e-05 -7.6149207e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196174 -198.17151 -198.17151 2.8376928e-05 0.00014167181 1.9608177e-05 -7.6149207e-05 -198.17151 0 196200 -198.17151 -198.17151 -6.1465846e-08 -1.3725352e-05 1.5209736e-05 -1.6687809e-06 -198.17151 0 196300 -198.17151 -198.17151 -5.4370297e-09 -1.6551167e-08 1.2669536e-08 -1.2429458e-08 -198.17151 0 196400 -198.17151 -198.17151 6.6315001e-09 1.2458001e-08 7.6936404e-09 -2.5714076e-10 -198.17151 0 196402 -198.17151 -198.17151 4.142688e-10 3.1841601e-10 3.8403928e-10 5.4035112e-10 -198.17151 0 Loop time of 3.77302 on 1 procs for 228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506673 -198.171506673 -198.171506673 Force two-norm initial, final = 5.35439e-07 4.11705e-12 Force max component initial, final = 4.54593e-07 1.73386e-12 Final line search alpha, max atom move = 1 1.73386e-12 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4367 | 3.4367 | 3.4367 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05205 | 0.05205 | 0.05205 | 0.0 | 1.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.01 Other | | 0.2837 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 196402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196402 -198.17151 -198.17151 2.8371777e-05 0.00014170397 1.9582451e-05 -7.6171092e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196402 -198.17151 -198.17151 2.8371777e-05 0.00014170397 1.9582451e-05 -7.6171092e-05 -198.17151 0 196438 -198.17151 -198.17151 1.3409584e-09 -1.0688629e-07 1.0335449e-07 7.5546776e-09 -198.17151 0 Loop time of 0.607983 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506643 -198.171506643 -198.171506643 Force two-norm initial, final = 5.3555e-07 4.90132e-09 Force max component initial, final = 4.54696e-07 2.01091e-09 Final line search alpha, max atom move = 0.5 1.00545e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60044 | 0.60044 | 0.60044 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Other | | 0.005657 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 196438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196438 -198.17151 -198.17151 2.8368601e-05 0.00014163068 1.9664389e-05 -7.6189271e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196438 -198.17151 -198.17151 2.8368601e-05 0.00014163068 1.9664389e-05 -7.6189271e-05 -198.17151 0 196500 -198.17151 -198.17151 5.120517e-06 5.661474e-06 4.4906629e-06 5.2094141e-06 -198.17151 0 196509 -198.17151 -198.17151 3.7828085e-08 -1.01586e-07 -8.9408113e-08 3.0447836e-07 -198.17151 0 Loop time of 1.17523 on 1 procs for 71 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506614 -198.171506614 -198.171506614 Force two-norm initial, final = 5.3543e-07 4.75519e-09 Force max component initial, final = 4.54461e-07 9.77002e-10 Final line search alpha, max atom move = 1 9.77002e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 3.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Other | | 0.05168 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 196509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196509 -198.17151 -198.17151 2.8400931e-05 0.0001416698 1.9450619e-05 -7.5917626e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196509 -198.17151 -198.17151 2.8400931e-05 0.0001416698 1.9450619e-05 -7.5917626e-05 -198.17151 0 196600 -198.17151 -198.17151 -1.4655686e-08 -1.0760188e-06 1.0757973e-06 -4.3745571e-08 -198.17151 0 196700 -198.17151 -198.17151 1.2905062e-07 6.130304e-07 -3.1800947e-07 9.2130929e-08 -198.17151 0 196800 -198.17151 -198.17151 -1.858907e-07 3.0462985e-07 -7.0182803e-07 -1.6047393e-07 -198.17151 0 196900 -198.17151 -198.17151 8.2679325e-09 -4.7897268e-08 -4.4172894e-08 1.1687396e-07 -198.17151 0 196997 -198.17151 -198.17151 -5.3063211e-09 -1.483645e-09 -6.9657612e-09 -7.4695572e-09 -198.17151 0 Loop time of 8.04887 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506584 -198.171506584 -198.171506584 Force two-norm initial, final = 5.35198e-07 3.93737e-11 Force max component initial, final = 4.54586e-07 2.39681e-11 Final line search alpha, max atom move = 1 2.39681e-11 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4955 | 7.4955 | 7.4955 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 1.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.4303 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 196997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196997 -198.17151 -198.17151 2.8353608e-05 0.00014180375 1.9512001e-05 -7.6254922e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196997 -198.17151 -198.17151 2.8353608e-05 0.00014180375 1.9512001e-05 -7.6254922e-05 -198.17151 0 197000 -198.17151 -198.17151 -1.7106961e-05 -6.6608457e-05 9.5771367e-05 -8.0483793e-05 -198.17151 0 197100 -198.17151 -198.17151 4.0248143e-08 9.177242e-08 1.0768355e-08 1.8203654e-08 -198.17151 0 197185 -198.17151 -198.17151 3.1364135e-10 5.9350048e-09 -2.0688135e-09 -2.9252672e-09 -198.17151 0 Loop time of 3.10873 on 1 procs for 188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506555 -198.171506555 -198.171506555 Force two-norm initial, final = 5.3592e-07 2.39576e-11 Force max component initial, final = 4.55016e-07 1.90441e-11 Final line search alpha, max atom move = 1 1.90441e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8903 | 2.8903 | 2.8903 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090933 | 0.090933 | 0.090933 | 0.0 | 2.93 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Other | | 0.127 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 197185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197185 -198.17151 -198.17151 2.8355108e-05 0.00014184506 1.9495867e-05 -7.6275604e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197185 -198.17151 -198.17151 2.8355108e-05 0.00014184506 1.9495867e-05 -7.6275604e-05 -198.17151 0 197200 -198.17151 -198.17151 -6.6490982e-10 3.2186374e-07 4.1023884e-07 -7.3409731e-07 -198.17151 0 197300 -198.17151 -198.17151 -9.1054351e-09 -9.3889592e-09 -7.8223876e-09 -1.0104958e-08 -198.17151 0 197356 -198.17151 -198.17151 1.1511451e-08 1.6515552e-08 -7.7942355e-09 2.5813036e-08 -198.17151 0 Loop time of 2.82056 on 1 procs for 171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506525 -198.171506525 -198.171506525 Force two-norm initial, final = 5.36057e-07 1.03645e-10 Force max component initial, final = 4.55149e-07 8.28282e-11 Final line search alpha, max atom move = 1 8.28282e-11 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7078 | 2.7078 | 2.7078 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086231 | 0.0086231 | 0.0086231 | 0.0 | 0.31 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Other | | 0.1038 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 197356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197356 -198.17151 -198.17151 2.8362177e-05 0.00014188951 1.9469146e-05 -7.6272127e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197356 -198.17151 -198.17151 2.8362177e-05 0.00014188951 1.9469146e-05 -7.6272127e-05 -198.17151 0 197400 -198.17151 -198.17151 2.2973034e-08 -9.9000467e-07 1.7634402e-06 -7.0451638e-07 -198.17151 0 197433 -198.17151 -198.17151 2.2360792e-07 3.1588292e-07 1.1874669e-07 2.3619416e-07 -198.17151 0 Loop time of 1.2654 on 1 procs for 77 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506495 -198.171506495 -198.171506495 Force two-norm initial, final = 5.36164e-07 2.19222e-09 Force max component initial, final = 4.55291e-07 1.0136e-09 Final line search alpha, max atom move = 0.5 5.06799e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 1.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Other | | 0.07274 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 197433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197433 -198.17151 -198.17151 2.8570088e-05 0.00014222269 1.9574614e-05 -7.6087043e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197433 -198.17151 -198.17151 2.8570088e-05 0.00014222269 1.9574614e-05 -7.6087043e-05 -198.17151 0 197500 -198.17151 -198.17151 3.5185699e-09 2.3558038e-08 -1.4631586e-08 1.6292578e-09 -198.17151 0 197600 -198.17151 -198.17151 -1.2173476e-07 7.6592234e-09 -1.1114745e-07 -2.6171605e-07 -198.17151 0 197700 -198.17151 -198.17151 3.3472483e-07 9.3893287e-08 1.3481361e-07 7.7546759e-07 -198.17151 0 197800 -198.17151 -198.17151 8.4614058e-11 3.0456276e-09 3.9726184e-09 -6.7644038e-09 -198.17151 0 197900 -198.17151 -198.17151 -9.2803232e-10 -5.8086336e-10 9.3092803e-10 -3.1341616e-09 -198.17151 0 197936 -198.17151 -198.17151 1.5714718e-09 9.1458283e-11 2.5212951e-09 2.101662e-09 -198.17151 0 Loop time of 8.22203 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506466 -198.171506466 -198.171506466 Force two-norm initial, final = 5.36729e-07 1.1516e-11 Force max component initial, final = 4.56361e-07 8.09027e-12 Final line search alpha, max atom move = 1 8.09027e-12 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.561 | 7.561 | 7.561 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098073 | 0.098073 | 0.098073 | 0.0 | 1.19 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.5618 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 197936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197936 -198.17151 -198.17151 2.834393e-05 0.00014194081 1.9437342e-05 -7.6346362e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197936 -198.17151 -198.17151 2.834393e-05 0.00014194081 1.9437342e-05 -7.6346362e-05 -198.17151 0 198000 -198.17151 -198.17151 2.4156464e-07 -7.0168619e-09 5.3337412e-07 1.9833666e-07 -198.17151 0 198019 -198.17151 -198.17151 -2.6515896e-07 6.2531473e-08 -4.9668408e-07 -3.6132427e-07 -198.17151 0 Loop time of 1.36216 on 1 procs for 83 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506436 -198.171506436 -198.171506436 Force two-norm initial, final = 5.36401e-07 4.0132e-09 Force max component initial, final = 4.55456e-07 1.59375e-09 Final line search alpha, max atom move = 1 1.59375e-09 Iterations, force evaluations = 83 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 1.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Other | | 0.0493 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198019 -198.17151 -198.17151 2.8073061e-05 0.00014203707 1.8917151e-05 -7.6735036e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198019 -198.17151 -198.17151 2.8073061e-05 0.00014203707 1.8917151e-05 -7.6735036e-05 -198.17151 0 198100 -198.17151 -198.17151 -7.1999048e-08 -9.8409688e-08 7.824267e-08 -1.9583013e-07 -198.17151 0 198198 -198.17151 -198.17151 1.8826876e-10 -4.2068091e-10 -1.3829133e-10 1.1237785e-09 -198.17151 0 Loop time of 2.92152 on 1 procs for 179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506407 -198.171506407 -198.171506407 Force two-norm initial, final = 5.37016e-07 8.416e-12 Force max component initial, final = 4.55765e-07 3.60595e-12 Final line search alpha, max atom move = 1 3.60595e-12 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6851 | 2.6851 | 2.6851 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090322 | 0.090322 | 0.090322 | 0.0 | 3.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Other | | 0.1457 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198198 -198.17151 -198.17151 2.833425e-05 0.00014200799 1.9392659e-05 -7.6397903e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198198 -198.17151 -198.17151 2.833425e-05 0.00014200799 1.9392659e-05 -7.6397903e-05 -198.17151 0 198200 -198.17151 -198.17151 2.2001174e-05 6.4349412e-06 2.1584083e-05 3.7984498e-05 -198.17151 0 198250 -198.17151 -198.17151 1.5427641e-08 1.7491124e-06 -4.3303333e-07 -1.2697961e-06 -198.17151 0 Loop time of 0.851247 on 1 procs for 52 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506377 -198.171506377 -198.171506377 Force two-norm initial, final = 5.36644e-07 8.8444e-09 Force max component initial, final = 4.55672e-07 5.61251e-09 Final line search alpha, max atom move = 1 5.61251e-09 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78341 | 0.78341 | 0.78341 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039317 | 0.039317 | 0.039317 | 0.0 | 4.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Other | | 0.02839 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198250 -198.17151 -198.17151 2.8345351e-05 0.0001437914 1.8938738e-05 -7.7694084e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198250 -198.17151 -198.17151 2.8345351e-05 0.0001437914 1.8938738e-05 -7.7694084e-05 -198.17151 0 198300 -198.17151 -198.17151 -1.5182817e-06 -1.7026574e-06 -1.6426507e-06 -1.209537e-06 -198.17151 0 198400 -198.17151 -198.17151 -6.385253e-09 3.2232062e-08 -3.9718967e-08 -1.1668854e-08 -198.17151 0 198500 -198.17151 -198.17151 2.9468399e-09 8.3060804e-09 2.8039522e-08 -2.7505083e-08 -198.17151 0 198521 -198.17151 -198.17151 1.65331e-08 3.9441431e-08 1.2372837e-09 8.9205846e-09 -198.17151 0 Loop time of 4.42422 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506348 -198.171506348 -198.171506348 Force two-norm initial, final = 5.4326e-07 1.30096e-10 Force max component initial, final = 4.61394e-07 1.26559e-10 Final line search alpha, max atom move = 1 1.26559e-10 Iterations, force evaluations = 271 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1648 | 4.1648 | 4.1648 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066207 | 0.066207 | 0.066207 | 0.0 | 1.50 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.01 Other | | 0.1926 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198521 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198521 -198.17151 -198.17151 2.8342299e-05 0.00014211557 1.9351947e-05 -7.6440624e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198521 -198.17151 -198.17151 2.8342299e-05 0.00014211557 1.9351947e-05 -7.6440624e-05 -198.17151 0 198559 -198.17151 -198.17151 3.0093317e-07 3.6168027e-07 2.5404552e-07 2.8707372e-07 -198.17151 0 Loop time of 0.629632 on 1 procs for 38 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506318 -198.171506318 -198.171506318 Force two-norm initial, final = 5.36986e-07 5.17247e-09 Force max component initial, final = 4.56017e-07 2.02121e-09 Final line search alpha, max atom move = 0.5 1.01061e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56071 | 0.56071 | 0.56071 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04267 | 0.04267 | 0.04267 | 0.0 | 6.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.02618 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198559 -198.17151 -198.17151 2.8622561e-05 0.00014247171 1.9583727e-05 -7.6187755e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198559 -198.17151 -198.17151 2.8622561e-05 0.00014247171 1.9583727e-05 -7.6187755e-05 -198.17151 0 198600 -198.17151 -198.17151 -1.6864364e-07 -1.4267311e-07 -3.293773e-07 -3.3880497e-08 -198.17151 0 Loop time of 0.682031 on 1 procs for 41 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506289 -198.171506289 -198.171506289 Force two-norm initial, final = 5.37705e-07 9.51268e-09 Force max component initial, final = 4.5716e-07 2.97065e-09 Final line search alpha, max atom move = 0.5 1.48533e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63276 | 0.63276 | 0.63276 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Other | | 0.04713 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198600 -198.17151 -198.17151 2.814882e-05 0.0001420012 1.8979256e-05 -7.6533997e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198600 -198.17151 -198.17151 2.814882e-05 0.0001420012 1.8979256e-05 -7.6533997e-05 -198.17151 0 198664 -198.17151 -198.17151 -8.5908862e-08 -1.5140785e-07 -1.4473337e-07 3.8414634e-08 -198.17151 0 Loop time of 1.03493 on 1 procs for 64 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506259 -198.171506259 -198.171506259 Force two-norm initial, final = 5.36747e-07 3.62792e-09 Force max component initial, final = 4.5565e-07 1.02627e-09 Final line search alpha, max atom move = 1 1.02627e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98101 | 0.98101 | 0.98101 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031908 | 0.0031908 | 0.0031908 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Other | | 0.05061 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198664 -198.17151 -198.17151 2.8227444e-05 0.00014202637 1.914289e-05 -7.6486933e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198664 -198.17151 -198.17151 2.8227444e-05 0.00014202637 1.914289e-05 -7.6486933e-05 -198.17151 0 198700 -198.17151 -198.17151 -7.0673613e-09 7.5939451e-08 6.6822419e-08 -1.6396395e-07 -198.17151 0 Loop time of 0.589775 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150623 -198.17150623 -198.17150623 Force two-norm initial, final = 5.36752e-07 5.03763e-09 Force max component initial, final = 4.55731e-07 2.0782e-09 Final line search alpha, max atom move = 0.5 1.0391e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Other | | 0.02167 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198700 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198700 -198.17151 -198.17151 2.8302095e-05 0.00014228747 1.9333408e-05 -7.6714591e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198700 -198.17151 -198.17151 2.8302095e-05 0.00014228747 1.9333408e-05 -7.6714591e-05 -198.17151 0 198800 -198.17151 -198.17151 -5.5170279e-09 4.8829785e-09 -5.8274176e-08 3.6840114e-08 -198.17151 0 198897 -198.17151 -198.17151 -1.8583066e-09 -1.9535277e-09 -2.5915777e-09 -1.0298144e-09 -198.17151 0 Loop time of 3.18404 on 1 procs for 197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506201 -198.171506201 -198.171506201 Force two-norm initial, final = 5.37879e-07 1.15636e-11 Force max component initial, final = 4.56568e-07 8.31579e-12 Final line search alpha, max atom move = 1 8.31579e-12 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9932 | 2.9932 | 2.9932 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050344 | 0.050344 | 0.050344 | 0.0 | 1.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Other | | 0.14 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 198897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198897 -198.17151 -198.17151 2.8303176e-05 0.00014224346 1.9242953e-05 -7.6576889e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198897 -198.17151 -198.17151 2.8303176e-05 0.00014224346 1.9242953e-05 -7.6576889e-05 -198.17151 0 198900 -198.17151 -198.17151 -1.7156876e-05 -6.6309051e-05 9.5255392e-05 -8.041697e-05 -198.17151 0 199000 -198.17151 -198.17151 3.9121437e-10 1.0494933e-08 -8.4484013e-09 -8.7288856e-10 -198.17151 0 199022 -198.17151 -198.17151 -8.8161398e-09 7.8146849e-09 9.4651515e-09 -4.3728256e-08 -198.17151 0 Loop time of 2.02588 on 1 procs for 125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506171 -198.171506171 -198.171506171 Force two-norm initial, final = 5.37497e-07 1.49835e-10 Force max component initial, final = 4.56427e-07 1.40314e-10 Final line search alpha, max atom move = 1 1.40314e-10 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.784 | 1.784 | 1.784 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063178 | 0.063178 | 0.063178 | 0.0 | 3.12 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Other | | 0.1784 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199022 -198.17151 -198.17151 2.8292041e-05 0.00014228711 1.9233983e-05 -7.6644971e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199022 -198.17151 -198.17151 2.8292041e-05 0.00014228711 1.9233983e-05 -7.6644971e-05 -198.17151 0 199040 -198.17151 -198.17151 4.8760764e-07 -3.2108766e-06 -1.8967e-06 6.5703996e-06 -198.17151 0 Loop time of 0.28754 on 1 procs for 18 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 = -198.171506142 -198.171506142 -198.171506142 Force two-norm initial, final = 5.37715e-07 2.63755e-08 Force max component initial, final = 4.56567e-07 2.10829e-08 Final line search alpha, max atom move = 1 2.10829e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24306 | 0.24306 | 0.24306 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041597 | 0.041597 | 0.041597 | 0.0 | 14.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Other | | 0.002845 | | | 0.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199040 -198.17151 -198.17151 2.878434e-05 0.00013910229 1.7306801e-05 -7.0056074e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199040 -198.17151 -198.17151 2.878434e-05 0.00013910229 1.7306801e-05 -7.0056074e-05 -198.17151 0 199065 -198.17151 -198.17151 1.3142614e-07 -1.0004148e-06 -9.4213327e-07 2.3368264e-06 -198.17151 0 Loop time of 0.405204 on 1 procs for 25 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506112 -198.171506112 -198.171506112 Force two-norm initial, final = 5.18977e-07 1.49661e-08 Force max component initial, final = 4.46348e-07 7.49835e-09 Final line search alpha, max atom move = 1 7.49835e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3594 | 0.3594 | 0.3594 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Other | | 0.04452 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199065 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199065 -198.17151 -198.17151 2.8424005e-05 0.00014134657 1.8240283e-05 -7.4314833e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199065 -198.17151 -198.17151 2.8424005e-05 0.00014134657 1.8240283e-05 -7.4314833e-05 -198.17151 0 199100 -198.17151 -198.17151 2.4538072e-05 4.9113224e-05 -2.4218979e-06 2.692289e-05 -198.17151 0 199155 -198.17151 -198.17151 2.2761159e-09 6.9278491e-09 8.0183154e-09 -8.1178167e-09 -198.17151 0 Loop time of 1.47952 on 1 procs for 90 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506083 -198.171506083 -198.171506083 Force two-norm initial, final = 5.31541e-07 4.9083e-11 Force max component initial, final = 4.53549e-07 2.60482e-11 Final line search alpha, max atom move = 1 2.60482e-11 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 1.68 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Other | | 0.09539 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199155 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199155 -198.17151 -198.17151 2.8290705e-05 0.00014238778 1.9169408e-05 -7.6685075e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199155 -198.17151 -198.17151 2.8290705e-05 0.00014238778 1.9169408e-05 -7.6685075e-05 -198.17151 0 199191 -198.17151 -198.17151 4.3050477e-10 -1.5971685e-08 2.5062925e-08 -7.7997261e-09 -198.17151 0 Loop time of 0.592433 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506054 -198.171506054 -198.171506054 Force two-norm initial, final = 5.38023e-07 4.88086e-09 Force max component initial, final = 4.5689e-07 2.01057e-09 Final line search alpha, max atom move = 0.5 1.00529e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52388 | 0.52388 | 0.52388 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042535 | 0.042535 | 0.042535 | 0.0 | 7.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Other | | 0.02594 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199191 -198.17151 -198.17151 2.8284716e-05 0.00014239874 1.9165462e-05 -7.6710049e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199191 -198.17151 -198.17151 2.8284716e-05 0.00014239874 1.9165462e-05 -7.6710049e-05 -198.17151 0 199200 -198.17151 -198.17151 -1.4647646e-09 -2.1527189e-06 1.7419844e-06 4.0634017e-07 -198.17151 0 199300 -198.17151 -198.17151 2.983742e-08 -3.3599546e-07 -1.261414e-06 1.6869217e-06 -198.17151 0 199400 -198.17151 -198.17151 -1.7539373e-07 4.9995549e-07 -1.824051e-07 -8.4373157e-07 -198.17151 0 199500 -198.17151 -198.17151 2.4507187e-07 -1.4996603e-08 -3.4967049e-08 7.8517925e-07 -198.17151 0 199559 -198.17151 -198.17151 -2.0383523e-07 -6.0813479e-07 -4.3196823e-07 4.2859732e-07 -198.17151 0 Loop time of 6.07648 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506024 -198.171506024 -198.171506024 Force two-norm initial, final = 5.38111e-07 2.76907e-09 Force max component initial, final = 4.56925e-07 1.95137e-09 Final line search alpha, max atom move = 1 1.95137e-09 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.687 | 5.687 | 5.687 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058999 | 0.058999 | 0.058999 | 0.0 | 0.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.01 Other | | 0.3295 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199559 -198.17151 -198.17151 2.8076307e-05 0.00014184043 1.8687428e-05 -7.6298936e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199559 -198.17151 -198.17151 2.8076307e-05 0.00014184043 1.8687428e-05 -7.6298936e-05 -198.17151 0 199600 -198.17151 -198.17151 1.525534e-08 9.6913848e-07 -8.6457988e-07 -5.8792578e-08 -198.17151 0 199700 -198.17151 -198.17151 8.5277713e-09 9.9521763e-09 5.0627445e-09 1.0568393e-08 -198.17151 0 199775 -198.17151 -198.17151 -2.5992943e-10 6.7503513e-10 1.1160899e-09 -2.5709133e-09 -198.17151 0 Loop time of 3.52575 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505995 -198.171505995 -198.171505995 Force two-norm initial, final = 5.35788e-07 1.96754e-11 Force max component initial, final = 4.55134e-07 8.24948e-12 Final line search alpha, max atom move = 1 8.24948e-12 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3226 | 3.3226 | 3.3226 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 0.76 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.01 Other | | 0.1757 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199775 -198.17151 -198.17151 2.8275744e-05 0.00014248315 1.9099454e-05 -7.675537e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199775 -198.17151 -198.17151 2.8275744e-05 0.00014248315 1.9099454e-05 -7.675537e-05 -198.17151 0 199800 -198.17151 -198.17151 -3.8352589e-08 5.3034131e-07 4.2005837e-07 -1.0654574e-06 -198.17151 0 199837 -198.17151 -198.17151 1.6587548e-07 2.1010759e-08 2.5423096e-07 2.2238471e-07 -198.17151 0 Loop time of 1.03567 on 1 procs for 62 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505965 -198.171505965 -198.171505965 Force two-norm initial, final = 5.38363e-07 4.02485e-09 Force max component initial, final = 4.57196e-07 1.15113e-09 Final line search alpha, max atom move = 1 1.15113e-09 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96576 | 0.96576 | 0.96576 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 0.30 Output | 0.020417 | 0.020417 | 0.020417 | 0.0 | 1.97 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Other | | 0.0463 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 199837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199837 -198.17151 -198.17151 2.8437728e-05 0.00014253732 1.933154e-05 -7.655568e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199837 -198.17151 -198.17151 2.8437728e-05 0.00014253732 1.933154e-05 -7.655568e-05 -198.17151 0 199900 -198.17151 -198.17151 -5.3368608e-09 -1.0797234e-08 7.8657312e-10 -5.9999216e-09 -198.17151 0 200000 -198.17151 -198.17151 -8.8065252e-10 -4.4462928e-10 -9.4011206e-10 -1.2572162e-09 -198.17151 0 200015 -198.17151 -198.17151 -7.6686786e-10 -1.1468176e-09 -1.6663911e-09 5.1260508e-10 -198.17151 0 Loop time of 2.89894 on 1 procs for 178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505936 -198.171505936 -198.171505936 Force two-norm initial, final = 5.38283e-07 7.14816e-12 Force max component initial, final = 4.5737e-07 5.34707e-12 Final line search alpha, max atom move = 1 5.34707e-12 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5934 | 2.5934 | 2.5934 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 4.10 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Other | | 0.1863 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200015 -198.17151 -198.17151 2.8266918e-05 0.00014254905 1.9054562e-05 -7.6802854e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200015 -198.17151 -198.17151 2.8266918e-05 0.00014254905 1.9054562e-05 -7.6802854e-05 -198.17151 0 200025 -198.17151 -198.17151 1.6294808e-05 1.6398301e-05 1.6347723e-05 1.61384e-05 -198.17151 0 Loop time of 0.167937 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505907 -198.171505907 -198.171505907 Force two-norm initial, final = 5.38596e-07 9.20758e-08 Force max component initial, final = 4.57408e-07 5.26185e-08 Final line search alpha, max atom move = 1 5.26185e-08 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14547 | 0.14547 | 0.14547 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Other | | 0.02192 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200025 -198.17151 -198.17151 4.4558352e-05 0.00015898232 3.5382914e-05 -6.069018e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200025 -198.17151 -198.17151 4.4558352e-05 0.00015898232 3.5382914e-05 -6.069018e-05 -198.17151 0 200061 -198.17151 -198.17151 -1.077486e-07 2.3734579e-07 3.8111009e-08 -5.9870259e-07 -198.17151 0 Loop time of 0.586963 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505877 -198.171505877 -198.171505877 Force two-norm initial, final = 5.72469e-07 1.04332e-08 Force max component initial, final = 5.10138e-07 3.57991e-09 Final line search alpha, max atom move = 0.5 1.78995e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56334 | 0.56334 | 0.56334 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Other | | 0.00545 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200061 -198.17151 -198.17151 2.815167e-05 0.00014285523 1.9052364e-05 -7.7452583e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200061 -198.17151 -198.17151 2.815167e-05 0.00014285523 1.9052364e-05 -7.7452583e-05 -198.17151 0 200100 -198.17151 -198.17151 6.7947389e-06 3.5573766e-05 1.2318476e-05 -2.7508025e-05 -198.17151 0 200200 -198.17151 -198.17151 -4.7134917e-07 -1.0527798e-06 2.3129581e-08 -3.8439726e-07 -198.17151 0 200300 -198.17151 -198.17151 5.0170341e-07 1.0963253e-06 -1.3711624e-07 5.4590112e-07 -198.17151 0 200400 -198.17151 -198.17151 -1.1524248e-07 -1.1906857e-07 -1.3587194e-07 -9.0786921e-08 -198.17151 0 200500 -198.17151 -198.17151 4.8612043e-09 -6.1997012e-09 1.1474761e-09 1.9635838e-08 -198.17151 0 200554 -198.17151 -198.17151 -2.8017874e-09 -5.4964099e-09 -7.2510369e-10 -2.1838485e-09 -198.17151 0 Loop time of 8.04677 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 = -198.171505848 -198.171505848 -198.171505848 Force two-norm initial, final = 5.40485e-07 2.29694e-11 Force max component initial, final = 4.5839e-07 1.76367e-11 Final line search alpha, max atom move = 1 1.76367e-11 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4277 | 7.4277 | 7.4277 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 1.52 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 Other | | 0.4955 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200554 -198.17151 -198.17151 2.8252455e-05 0.00014264624 1.899245e-05 -7.688133e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200554 -198.17151 -198.17151 2.8252455e-05 0.00014264624 1.899245e-05 -7.688133e-05 -198.17151 0 200600 -198.17151 -198.17151 -3.3281062e-08 3.4026019e-07 8.7523552e-08 -5.2762693e-07 -198.17151 0 200622 -198.17151 -198.17151 -1.0852656e-08 1.0890391e-07 -3.8084292e-09 -1.3765345e-07 -198.17151 0 Loop time of 1.13187 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505819 -198.171505819 -198.171505819 Force two-norm initial, final = 5.38955e-07 2.52023e-09 Force max component initial, final = 4.5772e-07 6.5919e-10 Final line search alpha, max atom move = 0.5 3.29595e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 92.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060562 | 0.060562 | 0.060562 | 0.0 | 5.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Other | | 0.02686 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200622 -198.17151 -198.17151 2.8240285e-05 0.00014279459 1.8968304e-05 -7.704204e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200622 -198.17151 -198.17151 2.8240285e-05 0.00014279459 1.8968304e-05 -7.704204e-05 -198.17151 0 200693 -198.17151 -198.17151 2.044226e-09 -7.6621234e-10 6.0568471e-09 8.4204331e-10 -198.17151 0 Loop time of 1.1769 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150579 -198.17150579 -198.17150579 Force two-norm initial, final = 5.39578e-07 8.52026e-10 Force max component initial, final = 4.58196e-07 2.20682e-10 Final line search alpha, max atom move = 0.5 1.10341e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003701 | 0.003701 | 0.003701 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Other | | 0.07228 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200693 -198.17151 -198.17151 2.8249028e-05 0.00014271871 1.8957172e-05 -7.6928801e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200693 -198.17151 -198.17151 2.8249028e-05 0.00014271871 1.8957172e-05 -7.6928801e-05 -198.17151 0 200700 -198.17151 -198.17151 2.6283515e-06 3.7491623e-05 -6.7814708e-05 3.820814e-05 -198.17151 0 200770 -198.17151 -198.17151 7.4737269e-08 -8.8058989e-08 -1.6809817e-07 4.8036896e-07 -198.17151 0 Loop time of 1.27148 on 1 procs for 77 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150576 -198.17150576 -198.17150576 Force two-norm initial, final = 5.39211e-07 2.19934e-09 Force max component initial, final = 4.57952e-07 1.5414e-09 Final line search alpha, max atom move = 0.5 7.70698e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044758 | 0.044758 | 0.044758 | 0.0 | 3.52 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Other | | 0.03248 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200770 -198.17151 -198.17151 2.8317582e-05 0.00014266531 1.8761997e-05 -7.6474558e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200770 -198.17151 -198.17151 2.8317582e-05 0.00014266531 1.8761997e-05 -7.6474558e-05 -198.17151 0 200800 -198.17151 -198.17151 4.3865739e-09 -1.0240392e-06 4.2839014e-07 6.0880881e-07 -198.17151 0 200895 -198.17151 -198.17151 6.3965224e-09 6.0870428e-09 6.3684056e-09 6.7341189e-09 -198.17151 0 Loop time of 2.07575 on 1 procs for 125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505731 -198.171505731 -198.171505731 Force two-norm initial, final = 5.38423e-07 4.10881e-11 Force max component initial, final = 4.57781e-07 2.16083e-11 Final line search alpha, max atom move = 1 2.16083e-11 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9276 | 1.9276 | 1.9276 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0674 | 0.0674 | 0.0674 | 0.0 | 3.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Other | | 0.08046 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200895 -198.17151 -198.17151 2.8245075e-05 0.00014279328 1.8915413e-05 -7.6973468e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200895 -198.17151 -198.17151 2.8245075e-05 0.00014279328 1.8915413e-05 -7.6973468e-05 -198.17151 0 200900 -198.17151 -198.17151 2.4203659e-06 2.5619789e-06 2.9481918e-06 1.7509272e-06 -198.17151 0 200931 -198.17151 -198.17151 -1.3836236e-08 2.1394122e-07 -5.9554661e-08 -1.9589526e-07 -198.17151 0 Loop time of 0.592882 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505702 -198.171505702 -198.171505702 Force two-norm initial, final = 5.39465e-07 4.97022e-09 Force max component initial, final = 4.58191e-07 2.00931e-09 Final line search alpha, max atom move = 0.5 1.00465e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52819 | 0.52819 | 0.52819 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.06273 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200931 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200931 -198.17151 -198.17151 2.8220662e-05 0.00014303497 1.8828416e-05 -7.7201398e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200931 -198.17151 -198.17151 2.8220662e-05 0.00014303497 1.8828416e-05 -7.7201398e-05 -198.17151 0 200967 -198.17151 -198.17151 5.2829208e-09 -2.5201735e-07 -1.9093327e-07 4.5879938e-07 -198.17151 0 Loop time of 0.592474 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505673 -198.171505673 -198.171505673 Force two-norm initial, final = 5.40449e-07 9.59195e-09 Force max component initial, final = 4.58967e-07 3.80061e-09 Final line search alpha, max atom move = 0.5 1.90031e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56466 | 0.56466 | 0.56466 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Other | | 0.02595 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 200967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200967 -198.17151 -198.17151 2.8235654e-05 0.00014260286 1.8676018e-05 -7.6571917e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200967 -198.17151 -198.17151 2.8235654e-05 0.00014260286 1.8676018e-05 -7.6571917e-05 -198.17151 0 201000 -198.17151 -198.17151 2.2995717e-07 2.2488831e-06 1.928295e-06 -3.4873066e-06 -198.17151 0 201100 -198.17151 -198.17151 5.7041406e-09 7.8491538e-09 2.4955195e-09 6.7677486e-09 -198.17151 0 201129 -198.17151 -198.17151 -1.0553827e-09 1.5519756e-10 -1.4178578e-09 -1.9034878e-09 -198.17151 0 Loop time of 2.67962 on 1 procs for 162 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 = -198.171505643 -198.171505643 -198.171505643 Force two-norm initial, final = 5.38275e-07 1.01476e-11 Force max component initial, final = 4.5758e-07 6.10786e-12 Final line search alpha, max atom move = 1 6.10786e-12 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4913 | 2.4913 | 2.4913 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028386 | 0.028386 | 0.028386 | 0.0 | 1.06 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Other | | 0.1596 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201129 -198.17151 -198.17151 2.8225174e-05 0.00014288891 1.8844527e-05 -7.7057912e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201129 -198.17151 -198.17151 2.8225174e-05 0.00014288891 1.8844527e-05 -7.7057912e-05 -198.17151 0 201200 -198.17151 -198.17151 -1.7862697e-07 7.5657978e-07 -1.1457756e-06 -1.4668513e-07 -198.17151 0 201254 -198.17151 -198.17151 -7.508797e-08 -7.3263098e-08 -4.3628812e-09 -1.4763793e-07 -198.17151 0 Loop time of 2.09222 on 1 procs for 125 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 = -198.171505614 -198.171505614 -198.171505614 Force two-norm initial, final = 5.39826e-07 5.2942e-10 Force max component initial, final = 4.58498e-07 4.73737e-10 Final line search alpha, max atom move = 1 4.73737e-10 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8909 | 1.8909 | 1.8909 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022596 | 0.022596 | 0.022596 | 0.0 | 1.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Other | | 0.1784 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201254 -198.17151 -198.17151 2.8147004e-05 0.00014284936 1.8820563e-05 -7.7228913e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201254 -198.17151 -198.17151 2.8147004e-05 0.00014284936 1.8820563e-05 -7.7228913e-05 -198.17151 0 201300 -198.17151 -198.17151 -9.3179499e-08 -1.4734774e-05 1.6364109e-05 -1.9088733e-06 -198.17151 0 201329 -198.17151 -198.17151 -8.7425127e-09 2.4804078e-07 -2.7916671e-07 4.8983933e-09 -198.17151 0 Loop time of 1.24832 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505585 -198.171505585 -198.171505585 Force two-norm initial, final = 5.39962e-07 2.59933e-09 Force max component initial, final = 4.58371e-07 8.95783e-10 Final line search alpha, max atom move = 0.5 4.47892e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 3.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Other | | 0.0688 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201329 -198.17151 -198.17151 2.8209189e-05 0.00014320452 1.8524733e-05 -7.7101686e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201329 -198.17151 -198.17151 2.8209189e-05 0.00014320452 1.8524733e-05 -7.7101686e-05 -198.17151 0 201393 -198.17151 -198.17151 -8.0109032e-07 -4.8062998e-06 -1.1908846e-06 3.5939135e-06 -198.17151 0 Loop time of 1.0584 on 1 procs for 64 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505556 -198.171505556 -198.171505556 Force two-norm initial, final = 5.407e-07 2.09834e-08 Force max component initial, final = 4.59511e-07 1.54223e-08 Final line search alpha, max atom move = 1 1.54223e-08 Iterations, force evaluations = 64 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96361 | 0.96361 | 0.96361 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Other | | 0.07115 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201393 -198.17151 -198.17151 2.7412673e-05 0.00013818403 1.7591912e-05 -7.353792e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201393 -198.17151 -198.17151 2.7412673e-05 0.00013818403 1.7591912e-05 -7.353792e-05 -198.17151 0 201400 -198.17151 -198.17151 -6.3385791e-06 1.1091767e-05 -5.4810631e-05 2.4703126e-05 -198.17151 0 201500 -198.17151 -198.17151 1.8938702e-09 9.1586175e-09 1.7742595e-08 -2.1219602e-08 -198.17151 0 201600 -198.17151 -198.17151 9.598996e-10 1.3818402e-09 1.5555675e-09 -5.7708913e-11 -198.17151 0 201666 -198.17151 -198.17151 -3.8611422e-09 -4.4301321e-09 -4.3041798e-09 -2.8491149e-09 -198.17151 0 Loop time of 4.5165 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505526 -198.171505526 -198.171505526 Force two-norm initial, final = 5.21463e-07 2.28597e-11 Force max component initial, final = 4.43401e-07 1.42153e-11 Final line search alpha, max atom move = 1 1.42153e-11 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0688 | 4.0688 | 4.0688 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091042 | 0.091042 | 0.091042 | 0.0 | 2.02 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.00 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.01 Other | | 0.356 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201666 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201666 -198.17151 -198.17151 2.8205797e-05 0.00014301979 1.8757491e-05 -7.7159886e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201666 -198.17151 -198.17151 2.8205797e-05 0.00014301979 1.8757491e-05 -7.7159886e-05 -198.17151 0 201699 -198.17151 -198.17151 -1.1298597e-05 -1.0418744e-05 -9.6079559e-06 -1.386909e-05 -198.17151 0 Loop time of 0.54322 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505497 -198.171505497 -198.171505497 Force two-norm initial, final = 5.40304e-07 6.37528e-08 Force max component initial, final = 4.58918e-07 4.45028e-08 Final line search alpha, max atom move = 1 4.45028e-08 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47915 | 0.47915 | 0.47915 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Other | | 0.06224 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201699 -198.17151 -198.17151 1.6906877e-05 0.00013263928 9.1327984e-06 -9.1051445e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201699 -198.17151 -198.17151 1.6906877e-05 0.00013263928 9.1327984e-06 -9.1051445e-05 -198.17151 0 201700 -198.17151 -198.17151 -1.5380535e-05 -1.1733755e-05 -3.1544756e-05 -2.8630949e-06 -198.17151 0 201765 -198.17151 -198.17151 5.7379687e-08 1.0942515e-07 8.3977039e-08 -2.1263126e-08 -198.17151 0 Loop time of 1.0848 on 1 procs for 66 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505468 -198.171505468 -198.171505468 Force two-norm initial, final = 5.32708e-07 3.5692e-09 Force max component initial, final = 4.2561e-07 9.88883e-10 Final line search alpha, max atom move = 0.5 4.94441e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032752 | 0.0032752 | 0.0032752 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Other | | 0.04702 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201765 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201765 -198.17151 -198.17151 2.825873e-05 0.00014320135 1.8803725e-05 -7.7228885e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201765 -198.17151 -198.17151 2.825873e-05 0.00014320135 1.8803725e-05 -7.7228885e-05 -198.17151 0 201800 -198.17151 -198.17151 -5.561893e-09 5.2656691e-07 -7.6083007e-07 2.1757748e-07 -198.17151 0 201801 -198.17151 -198.17151 -5.561893e-09 5.2656691e-07 -7.6083007e-07 2.1757748e-07 -198.17151 0 Loop time of 0.585574 on 1 procs for 36 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505439 -198.171505439 -198.171505439 Force two-norm initial, final = 5.40928e-07 5.96476e-09 Force max component initial, final = 4.59501e-07 2.44133e-09 Final line search alpha, max atom move = 0.5 1.22067e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52523 | 0.52523 | 0.52523 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038406 | 0.038406 | 0.038406 | 0.0 | 6.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Other | | 0.02183 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201801 -198.17151 -198.17151 2.8191637e-05 0.00014365235 1.7937885e-05 -7.7015326e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201801 -198.17151 -198.17151 2.8191637e-05 0.00014365235 1.7937885e-05 -7.7015326e-05 -198.17151 0 201879 -198.17151 -198.17151 -2.5289752e-08 -7.2972772e-07 -6.1351233e-07 1.2673708e-06 -198.17151 0 Loop time of 1.28779 on 1 procs for 78 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150541 -198.17150541 -198.17150541 Force two-norm initial, final = 5.41555e-07 5.80066e-09 Force max component initial, final = 4.60948e-07 4.06671e-09 Final line search alpha, max atom move = 1 4.06671e-09 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038414 | 0.0038414 | 0.0038414 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Other | | 0.09355 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201879 -198.17151 -198.17151 2.8167764e-05 0.00014242991 1.8064191e-05 -7.5990806e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201879 -198.17151 -198.17151 2.8167764e-05 0.00014242991 1.8064191e-05 -7.5990806e-05 -198.17151 0 201900 -198.17151 -198.17151 -3.5634558e-07 -3.4959173e-06 2.8131523e-06 -3.862718e-07 -198.17151 0 201948 -198.17151 -198.17151 -3.0766721e-07 -4.7329935e-07 -4.3835998e-07 -1.1342291e-08 -198.17151 0 Loop time of 1.12698 on 1 procs for 69 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505381 -198.171505381 -198.171505381 Force two-norm initial, final = 5.36723e-07 3.04516e-09 Force max component initial, final = 4.57025e-07 1.51871e-09 Final line search alpha, max atom move = 1 1.51871e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Other | | 0.031 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 201948 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201948 -198.17151 -198.17151 2.7881262e-05 0.0001427202 1.8218302e-05 -7.7294714e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201948 -198.17151 -198.17151 2.7881262e-05 0.0001427202 1.8218302e-05 -7.7294714e-05 -198.17151 0 202000 -198.17151 -198.17151 -4.5037231e-06 -4.565752e-06 -4.461666e-06 -4.4837514e-06 -198.17151 0 202100 -198.17151 -198.17151 9.0272995e-09 1.3327702e-08 1.2068177e-08 1.6860195e-09 -198.17151 0 202156 -198.17151 -198.17151 -4.9611567e-09 -5.6078114e-09 -8.1205582e-09 -1.1551005e-09 -198.17151 0 Loop time of 3.43119 on 1 procs for 208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505352 -198.171505352 -198.171505352 Force two-norm initial, final = 5.39439e-07 3.22543e-11 Force max component initial, final = 4.57957e-07 2.6057e-11 Final line search alpha, max atom move = 1 2.6057e-11 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2255 | 3.2255 | 3.2255 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050978 | 0.050978 | 0.050978 | 0.0 | 1.49 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Other | | 0.1542 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202156 -198.17151 -198.17151 2.8179796e-05 0.00014322174 1.8627487e-05 -7.7309837e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202156 -198.17151 -198.17151 2.8179796e-05 0.00014322174 1.8627487e-05 -7.7309837e-05 -198.17151 0 202200 -198.17151 -198.17151 1.6047734e-05 7.9818612e-06 2.6485052e-05 1.3676289e-05 -198.17151 0 202232 -198.17151 -198.17151 -1.5530346e-07 -2.0418979e-07 -1.8321477e-07 -7.8505821e-08 -198.17151 0 Loop time of 1.25101 on 1 procs for 76 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505322 -198.171505322 -198.171505322 Force two-norm initial, final = 5.41032e-07 1.84836e-09 Force max component initial, final = 4.59566e-07 6.55199e-10 Final line search alpha, max atom move = 0.5 3.276e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1784 | 1.1784 | 1.1784 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 1.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Other | | 0.05235 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202232 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202232 -198.17151 -198.17151 2.8025312e-05 0.00014305703 1.8431377e-05 -7.7412471e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202232 -198.17151 -198.17151 2.8025312e-05 0.00014305703 1.8431377e-05 -7.7412471e-05 -198.17151 0 202300 -198.17151 -198.17151 1.9227441e-08 6.8983351e-08 7.5758642e-08 -8.7059668e-08 -198.17151 0 202305 -198.17151 -198.17151 -1.7916345e-07 -2.4366417e-07 -1.1500226e-07 -1.7882393e-07 -198.17151 0 Loop time of 1.20706 on 1 procs for 73 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505293 -198.171505293 -198.171505293 Force two-norm initial, final = 5.40728e-07 1.47379e-09 Force max component initial, final = 4.59038e-07 7.81863e-10 Final line search alpha, max atom move = 0.5 3.90932e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 1.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Other | | 0.08886 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202305 -198.17151 -198.17151 2.7997306e-05 0.00014305145 1.8478548e-05 -7.7538078e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202305 -198.17151 -198.17151 2.7997306e-05 0.00014305145 1.8478548e-05 -7.7538078e-05 -198.17151 0 202372 -198.17151 -198.17151 -1.0279455e-09 -3.6790688e-08 -2.8098423e-08 6.1805274e-08 -198.17151 0 Loop time of 1.10777 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505264 -198.171505264 -198.171505264 Force two-norm initial, final = 5.40853e-07 2.14763e-09 Force max component initial, final = 4.5902e-07 6.23198e-10 Final line search alpha, max atom move = 0.5 3.11599e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99598 | 0.99598 | 0.99598 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Other | | 0.08794 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202372 -198.17151 -198.17151 2.8171279e-05 0.00014329215 1.8544392e-05 -7.7322706e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202372 -198.17151 -198.17151 2.8171279e-05 0.00014329215 1.8544392e-05 -7.7322706e-05 -198.17151 0 202400 -198.17151 -198.17151 8.6964714e-08 4.180349e-06 -9.758697e-06 5.8392421e-06 -198.17151 0 202408 -198.17151 -198.17151 2.8195273e-09 -3.0911308e-07 8.3807699e-08 2.3376396e-07 -198.17151 0 Loop time of 0.607972 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505235 -198.171505235 -198.171505235 Force two-norm initial, final = 5.41234e-07 5.31151e-09 Force max component initial, final = 4.59792e-07 2.09826e-09 Final line search alpha, max atom move = 0.5 1.04913e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5436 | 0.5436 | 0.5436 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 3.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Other | | 0.0421 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202408 -198.17151 -198.17151 2.8170991e-05 0.00014305368 1.8635264e-05 -7.7175973e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202408 -198.17151 -198.17151 2.8170991e-05 0.00014305368 1.8635264e-05 -7.7175973e-05 -198.17151 0 202444 -198.17151 -198.17151 -2.172139e-07 2.9351516e-07 1.8727774e-07 -1.1324346e-06 -198.17151 0 Loop time of 0.587393 on 1 procs for 36 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505206 -198.171505206 -198.171505206 Force two-norm initial, final = 5.40404e-07 1.06239e-08 Force max component initial, final = 4.59027e-07 3.99196e-09 Final line search alpha, max atom move = 0.5 1.99598e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54326 | 0.54326 | 0.54326 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Other | | 0.02185 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202444 -198.17151 -198.17151 2.794681e-05 0.00014369021 1.8717702e-05 -7.8567482e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202444 -198.17151 -198.17151 2.794681e-05 0.00014369021 1.8717702e-05 -7.8567482e-05 -198.17151 0 202500 -198.17151 -198.17151 4.5053149e-06 -6.625663e-06 1.2179083e-05 7.9625245e-06 -198.17151 0 202600 -198.17151 -198.17151 -2.3949975e-09 -8.9627503e-10 -5.4862024e-09 -8.0251494e-10 -198.17151 0 202700 -198.17151 -198.17151 2.184288e-09 5.0633831e-10 4.3070331e-10 5.6158222e-09 -198.17151 0 202767 -198.17151 -198.17151 -1.2142046e-09 -6.7885074e-10 -1.6651649e-09 -1.2985981e-09 -198.17151 0 Loop time of 5.32053 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505177 -198.171505177 -198.171505177 Force two-norm initial, final = 5.44186e-07 7.15008e-12 Force max component initial, final = 4.6107e-07 5.34314e-12 Final line search alpha, max atom move = 1 5.34314e-12 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9443 | 4.9443 | 4.9443 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073106 | 0.073106 | 0.073106 | 0.0 | 1.37 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.01 Other | | 0.3024 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202767 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202767 -198.17151 -198.17151 2.8158643e-05 0.00014342982 1.8507742e-05 -7.7461634e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202767 -198.17151 -198.17151 2.8158643e-05 0.00014342982 1.8507742e-05 -7.7461634e-05 -198.17151 0 202800 -198.17151 -198.17151 -1.2332228e-07 -6.3930864e-06 -5.0079485e-06 1.1031068e-05 -198.17151 0 202858 -198.17151 -198.17151 1.6917819e-09 4.5612615e-09 -1.11027e-08 1.1616785e-08 -198.17151 0 Loop time of 1.48123 on 1 procs for 91 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505148 -198.171505148 -198.171505148 Force two-norm initial, final = 5.41783e-07 6.89943e-11 Force max component initial, final = 4.60234e-07 3.72756e-11 Final line search alpha, max atom move = 1 3.72756e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3278 | 1.3278 | 1.3278 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065794 | 0.065794 | 0.065794 | 0.0 | 4.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Other | | 0.08743 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202858 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202858 -198.17151 -198.17151 2.8157416e-05 0.00014346893 1.8477297e-05 -7.7473976e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202858 -198.17151 -198.17151 2.8157416e-05 0.00014346893 1.8477297e-05 -7.7473976e-05 -198.17151 0 202900 -198.17151 -198.17151 -7.0995034e-08 -2.5719703e-06 -2.0030258e-06 4.362011e-06 -198.17151 0 202984 -198.17151 -198.17151 1.7334705e-08 3.5301412e-09 1.089743e-07 -6.0500324e-08 -198.17151 0 Loop time of 2.0474 on 1 procs for 126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505119 -198.171505119 -198.171505119 Force two-norm initial, final = 5.41897e-07 4.0493e-10 Force max component initial, final = 4.60359e-07 3.49674e-10 Final line search alpha, max atom move = 1 3.49674e-10 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9445 | 1.9445 | 1.9445 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 1.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Other | | 0.08022 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 202984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202984 -198.17151 -198.17151 2.8168926e-05 0.00014350177 1.8576352e-05 -7.7571346e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202984 -198.17151 -198.17151 2.8168926e-05 0.00014350177 1.8576352e-05 -7.7571346e-05 -198.17151 0 203000 -198.17151 -198.17151 5.4885864e-07 2.7081687e-07 8.6568701e-07 5.1007204e-07 -198.17151 0 203086 -198.17151 -198.17151 -1.596987e-08 -1.00875e-07 -4.6870244e-08 9.9835636e-08 -198.17151 0 Loop time of 1.68511 on 1 procs for 102 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 = -198.17150509 -198.17150509 -198.17150509 Force two-norm initial, final = 5.42161e-07 4.80329e-10 Force max component initial, final = 4.60465e-07 3.23685e-10 Final line search alpha, max atom move = 1 3.23685e-10 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5909 | 1.5909 | 1.5909 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 1.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Other | | 0.06855 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203086 -198.17151 -198.17151 2.8131451e-05 0.00014343125 1.8399418e-05 -7.7436311e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203086 -198.17151 -198.17151 2.8131451e-05 0.00014343125 1.8399418e-05 -7.7436311e-05 -198.17151 0 203100 -198.17151 -198.17151 -2.2337644e-08 -1.4838507e-05 3.7100035e-06 1.106149e-05 -198.17151 0 203126 -198.17151 -198.17151 6.0125135e-09 7.7497993e-09 -4.1843992e-10 1.0706181e-08 -198.17151 0 Loop time of 0.659135 on 1 procs for 40 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171505061 -198.171505061 -198.171505061 Force two-norm initial, final = 5.41712e-07 5.08039e-09 Force max component initial, final = 4.60239e-07 1.56266e-09 Final line search alpha, max atom move = 0.5 7.81332e-10 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63045 | 0.63045 | 0.63045 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Other | | 0.02658 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203126 -198.17151 -198.17151 2.8149291e-05 0.00014357368 1.8424883e-05 -7.7550689e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203126 -198.17151 -198.17151 2.8149291e-05 0.00014357368 1.8424883e-05 -7.7550689e-05 -198.17151 0 203200 -198.17151 -198.17151 5.010086e-07 1.2202974e-06 -1.7045059e-07 4.5317903e-07 -198.17151 0 203270 -198.17151 -198.17151 -1.0991534e-08 -5.4085467e-10 -1.2411891e-09 -3.1192558e-08 -198.17151 0 Loop time of 2.35168 on 1 procs for 144 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 = -198.171505032 -198.171505032 -198.171505032 Force two-norm initial, final = 5.423e-07 1.02306e-10 Force max component initial, final = 4.60696e-07 1.0009e-10 Final line search alpha, max atom move = 1 1.0009e-10 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1836 | 2.1836 | 2.1836 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047879 | 0.047879 | 0.047879 | 0.0 | 2.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Other | | 0.1199 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203270 -198.17151 -198.17151 2.8128152e-05 0.00014359929 1.8402994e-05 -7.7617831e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203270 -198.17151 -198.17151 2.8128152e-05 0.00014359929 1.8402994e-05 -7.7617831e-05 -198.17151 0 203300 -198.17151 -198.17151 -6.0900691e-08 -3.5048738e-06 -3.6421591e-06 6.9643309e-06 -198.17151 0 203349 -198.17151 -198.17151 -2.6337146e-07 -3.2775622e-07 -3.8026949e-07 -8.2088665e-08 -198.17151 0 Loop time of 1.31496 on 1 procs for 79 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171505003 -198.171505003 -198.171505003 Force two-norm initial, final = 5.42441e-07 2.95939e-09 Force max component initial, final = 4.60778e-07 1.2202e-09 Final line search alpha, max atom move = 1 1.2202e-09 Iterations, force evaluations = 79 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2171 | 1.2171 | 1.2171 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 4.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Other | | 0.03249 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203349 -198.1715 -198.1715 2.7871616e-05 0.00014330593 1.8002919e-05 -7.7694002e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203349 -198.1715 -198.1715 2.7871616e-05 0.00014330593 1.8002919e-05 -7.7694002e-05 -198.1715 0 203387 -198.1715 -198.1715 -3.0413592e-07 -2.0271839e-07 -3.1866908e-07 -3.9102029e-07 -198.1715 0 Loop time of 0.634357 on 1 procs for 38 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504974 -198.171504974 -198.171504974 Force two-norm initial, final = 5.41639e-07 5.35521e-09 Force max component initial, final = 4.59836e-07 2.04394e-09 Final line search alpha, max atom move = 0.5 1.02197e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58588 | 0.58588 | 0.58588 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Other | | 0.02616 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203387 -198.1715 -198.1715 2.7826702e-05 0.00014346482 1.8043502e-05 -7.8028218e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203387 -198.1715 -198.1715 2.7826702e-05 0.00014346482 1.8043502e-05 -7.8028218e-05 -198.1715 0 203400 -198.1715 -198.1715 -8.3141765e-09 3.8214553e-06 -1.6044777e-06 -2.2419201e-06 -198.1715 0 203405 -198.1715 -198.1715 -1.1992664e-08 1.0392778e-06 4.7600436e-07 -1.5512602e-06 -198.1715 0 Loop time of 0.304675 on 1 procs for 18 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504945 -198.171504945 -198.171504945 Force two-norm initial, final = 5.42583e-07 1.32719e-08 Force max component initial, final = 4.60346e-07 4.97764e-09 Final line search alpha, max atom move = 1 4.97764e-09 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30089 | 0.30089 | 0.30089 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Other | | 0.002809 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203405 -198.1715 -198.1715 2.8114712e-05 0.00014474067 1.8817173e-05 -7.9213701e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203405 -198.1715 -198.1715 2.8114712e-05 0.00014474067 1.8817173e-05 -7.9213701e-05 -198.1715 0 203478 -198.1715 -198.1715 1.628617e-05 1.5037999e-05 1.6149134e-05 1.7671378e-05 -198.1715 0 Loop time of 1.2013 on 1 procs for 73 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504916 -198.171504916 -198.171504916 Force two-norm initial, final = 5.48181e-07 9.08143e-08 Force max component initial, final = 4.6444e-07 5.67035e-08 Final line search alpha, max atom move = 1 5.67035e-08 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023994 | 0.023994 | 0.023994 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Other | | 0.05206 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203478 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203478 -198.1715 -198.1715 4.4408743e-05 0.00015877329 3.4469295e-05 -6.0016356e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203478 -198.1715 -198.1715 4.4408743e-05 0.00015877329 3.4469295e-05 -6.0016356e-05 -198.1715 0 203500 -198.1715 -198.1715 -1.10234e-07 -1.8864719e-06 -9.4797653e-07 2.5037464e-06 -198.1715 0 203600 -198.1715 -198.1715 1.3706828e-08 2.8219488e-08 -4.9408231e-09 1.7841818e-08 -198.1715 0 203700 -198.1715 -198.1715 2.6167501e-09 5.3195582e-10 3.2319719e-09 4.0863225e-09 -198.1715 0 203729 -198.1715 -198.1715 -4.0980533e-10 -4.6960054e-10 -5.993612e-10 -1.6045424e-10 -198.1715 0 Loop time of 4.11997 on 1 procs for 251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504887 -198.171504887 -198.171504887 Force two-norm initial, final = 5.70093e-07 2.63762e-12 Force max component initial, final = 5.09468e-07 1.92322e-12 Final line search alpha, max atom move = 1 1.92322e-12 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.836 | 3.836 | 3.836 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069403 | 0.069403 | 0.069403 | 0.0 | 1.68 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.01 Other | | 0.214 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203729 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203729 -198.1715 -198.1715 2.8118029e-05 0.00014376873 1.8298486e-05 -7.7713129e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203729 -198.1715 -198.1715 2.8118029e-05 0.00014376873 1.8298486e-05 -7.7713129e-05 -198.1715 0 203800 -198.1715 -198.1715 6.188454e-07 3.8449989e-07 6.5064896e-07 8.2138736e-07 -198.1715 0 203824 -198.1715 -198.1715 -1.3290967e-09 2.2107796e-10 -3.2886622e-09 -9.1970598e-10 -198.1715 0 Loop time of 1.55765 on 1 procs for 95 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504858 -198.171504858 -198.171504858 Force two-norm initial, final = 5.4301e-07 3.46203e-11 Force max component initial, final = 4.61321e-07 1.05526e-11 Final line search alpha, max atom move = 1 1.05526e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048516 | 0.0048516 | 0.0048516 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Other | | 0.1125 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203824 -198.1715 -198.1715 2.8112906e-05 0.0001438032 1.8274742e-05 -7.7739221e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203824 -198.1715 -198.1715 2.8112906e-05 0.0001438032 1.8274742e-05 -7.7739221e-05 -198.1715 0 203900 -198.1715 -198.1715 -9.4784849e-06 -1.7204702e-05 -1.5994449e-06 -9.6313082e-06 -198.1715 0 203992 -198.1715 -198.1715 1.5768427e-10 4.4492508e-09 6.4211116e-09 -1.039731e-08 -198.1715 0 Loop time of 2.71268 on 1 procs for 168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504829 -198.171504829 -198.171504829 Force two-norm initial, final = 5.43135e-07 4.31337e-11 Force max component initial, final = 4.61432e-07 3.33626e-11 Final line search alpha, max atom move = 1 3.33626e-11 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5967 | 2.5967 | 2.5967 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082774 | 0.0082774 | 0.0082774 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Other | | 0.1073 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 203992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203992 -198.1715 -198.1715 2.8110275e-05 0.00014384127 1.8263482e-05 -7.7773925e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203992 -198.1715 -198.1715 2.8110275e-05 0.00014384127 1.8263482e-05 -7.7773925e-05 -198.1715 0 204000 -198.1715 -198.1715 -7.1609763e-08 -8.0389573e-07 1.0138823e-05 -9.5497563e-06 -198.1715 0 204100 -198.1715 -198.1715 1.9675524e-09 6.2378908e-09 5.6019327e-09 -5.9371663e-09 -198.1715 0 204188 -198.1715 -198.1715 1.1025527e-09 1.1368975e-10 7.0989825e-10 2.4840701e-09 -198.1715 0 Loop time of 3.19937 on 1 procs for 196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715048 -198.1715048 -198.1715048 Force two-norm initial, final = 5.43286e-07 9.20356e-12 Force max component initial, final = 4.61554e-07 7.97082e-12 Final line search alpha, max atom move = 1 7.97082e-12 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0166 | 3.0166 | 3.0166 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03018 | 0.03018 | 0.03018 | 0.0 | 0.94 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Other | | 0.1521 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204188 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204188 -198.1715 -198.1715 2.810708e-05 0.00014387084 1.8236751e-05 -7.7786354e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204188 -198.1715 -198.1715 2.810708e-05 0.00014387084 1.8236751e-05 -7.7786354e-05 -198.1715 0 204191 -198.1715 -198.1715 -1.7349955e-05 -6.5245156e-05 9.3372407e-05 -8.0177117e-05 -198.1715 0 Loop time of 0.0670481 on 1 procs for 3 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504771 -198.171504771 -198.171504771 Force two-norm initial, final = 5.43376e-07 4.61891e-07 Force max component initial, final = 4.61649e-07 2.99611e-07 Final line search alpha, max atom move = 1 2.99611e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06637 | 0.06637 | 0.06637 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.01 Other | | 0.0005016 | | | 0.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204191 -198.1715 -198.1715 1.0751863e-05 7.8659364e-05 0.00011158738 -0.00015799116 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204191 -198.1715 -198.1715 1.0751863e-05 7.8659364e-05 0.00011158738 -0.00015799116 -198.1715 0 204200 -198.1715 -198.1715 -3.0366227e-08 -8.9239862e-07 4.4973986e-06 -3.6960986e-06 -198.1715 0 204229 -198.1715 -198.1715 2.196385e-07 -1.213843e-06 1.797325e-06 7.543346e-08 -198.1715 0 Loop time of 0.633897 on 1 procs for 38 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504742 -198.171504742 -198.171504742 Force two-norm initial, final = 7.13233e-07 1.24353e-08 Force max component initial, final = 5.06958e-07 5.76721e-09 Final line search alpha, max atom move = 1 5.76721e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5853 | 0.5853 | 0.5853 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Other | | 0.04664 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204229 -198.1715 -198.1715 2.831732e-05 0.00014272462 1.9991253e-05 -7.776391e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204229 -198.1715 -198.1715 2.831732e-05 0.00014272462 1.9991253e-05 -7.776391e-05 -198.1715 0 204300 -198.1715 -198.1715 -1.3026737e-07 -5.9438047e-07 3.4853221e-07 -1.4495385e-07 -198.1715 0 204400 -198.1715 -198.1715 -6.9431084e-10 6.6263914e-10 -1.3231555e-09 -1.4224161e-09 -198.1715 0 204455 -198.1715 -198.1715 -2.7636956e-09 -3.0984503e-09 -5.0120377e-09 -1.8059894e-10 -198.1715 0 Loop time of 3.74669 on 1 procs for 226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504713 -198.171504714 -198.171504714 Force two-norm initial, final = 5.40961e-07 1.91483e-11 Force max component initial, final = 4.57971e-07 1.60825e-11 Final line search alpha, max atom move = 1 1.60825e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5862 | 3.5862 | 3.5862 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068244 | 0.068244 | 0.068244 | 0.0 | 1.82 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.01 Other | | 0.09177 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204455 -198.1715 -198.1715 2.8090741e-05 0.00014396917 1.8167846e-05 -7.7864798e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204455 -198.1715 -198.1715 2.8090741e-05 0.00014396917 1.8167846e-05 -7.7864798e-05 -198.1715 0 204500 -198.1715 -198.1715 -1.4816151e-08 -9.4347777e-07 -1.1767108e-06 2.0757401e-06 -198.1715 0 204600 -198.1715 -198.1715 3.9321022e-09 3.3777488e-09 8.071762e-09 3.4679596e-10 -198.1715 0 204694 -198.1715 -198.1715 -2.31022e-09 -4.596363e-09 -1.7281308e-09 -6.0616628e-10 -198.1715 0 Loop time of 3.93594 on 1 procs for 239 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504685 -198.171504685 -198.171504685 Force two-norm initial, final = 5.43738e-07 1.60637e-11 Force max component initial, final = 4.61965e-07 1.47487e-11 Final line search alpha, max atom move = 1 1.47487e-11 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5973 | 3.5973 | 3.5973 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 2.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.43 Other | | 0.2122 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204694 -198.1715 -198.1715 2.8087077e-05 0.0001440016 1.8150106e-05 -7.7890475e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204694 -198.1715 -198.1715 2.8087077e-05 0.0001440016 1.8150106e-05 -7.7890475e-05 -198.1715 0 204700 -198.1715 -198.1715 -1.5176333e-05 -2.3656615e-05 -2.2365626e-05 4.9324055e-07 -198.1715 0 204771 -198.1715 -198.1715 -1.1808053e-07 -9.2734068e-08 -6.8328398e-08 -1.9317913e-07 -198.1715 0 Loop time of 1.29016 on 1 procs for 77 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 = -198.171504656 -198.171504656 -198.171504656 Force two-norm initial, final = 5.43858e-07 2.45299e-09 Force max component initial, final = 4.62069e-07 6.70037e-10 Final line search alpha, max atom move = 0.5 3.35019e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Other | | 0.1546 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204771 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204771 -198.1715 -198.1715 2.7967129e-05 0.00014394721 1.8062511e-05 -7.8108338e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204771 -198.1715 -198.1715 2.7967129e-05 0.00014394721 1.8062511e-05 -7.8108338e-05 -198.1715 0 204774 -198.1715 -198.1715 -1.7593102e-05 -6.5810598e-05 9.3904338e-05 -8.0873045e-05 -198.1715 0 Loop time of 0.046458 on 1 procs for 3 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504627 -198.171504627 -198.171504627 Force two-norm initial, final = 5.44146e-07 4.65186e-07 Force max component initial, final = 4.61894e-07 3.01318e-07 Final line search alpha, max atom move = 1 3.01318e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029513 | 0.029513 | 0.029513 | 0.0 | 63.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.01 Other | | 0.01677 | | | 36.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204774 -198.1715 -198.1715 1.0487987e-05 7.8263236e-05 0.00011201415 -0.00015881343 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204774 -198.1715 -198.1715 1.0487987e-05 7.8263236e-05 0.00011201415 -0.00015881343 -198.1715 0 204800 -198.1715 -198.1715 5.8322739e-07 1.9219824e-05 1.2920834e-05 -3.0390976e-05 -198.1715 0 204848 -198.1715 -198.1715 -5.3862518e-07 -5.6895881e-07 -5.1395961e-07 -5.3295711e-07 -198.1715 0 Loop time of 1.24591 on 1 procs for 74 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504598 -198.171504598 -198.171504598 Force two-norm initial, final = 7.15517e-07 5.03911e-09 Force max component initial, final = 5.09597e-07 1.82566e-09 Final line search alpha, max atom move = 0.5 9.1283e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024044 | 0.024044 | 0.024044 | 0.0 | 1.93 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Other | | 0.08892 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 204848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204848 -198.1715 -198.1715 2.7538335e-05 0.00014353881 1.7574829e-05 -7.8498635e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204848 -198.1715 -198.1715 2.7538335e-05 0.00014353881 1.7574829e-05 -7.8498635e-05 -198.1715 0 204900 -198.1715 -198.1715 -6.7527544e-06 -1.4609445e-05 2.7344115e-06 -8.3832295e-06 -198.1715 0 205000 -198.1715 -198.1715 -2.7362514e-08 1.2402837e-08 4.21982e-08 -1.3668858e-07 -198.1715 0 205002 -198.1715 -198.1715 1.4240785e-09 -2.4518474e-08 -4.1521938e-08 7.0312648e-08 -198.1715 0 Loop time of 2.52527 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504569 -198.171504569 -198.171504569 Force two-norm initial, final = 5.4294e-07 3.10947e-10 Force max component initial, final = 4.60584e-07 2.25617e-10 Final line search alpha, max atom move = 1 2.25617e-10 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3385 | 2.3385 | 2.3385 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04436 | 0.04436 | 0.04436 | 0.0 | 1.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.1421 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205002 -198.1715 -198.1715 2.8074217e-05 0.00014411707 1.802624e-05 -7.7920662e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205002 -198.1715 -198.1715 2.8074217e-05 0.00014411707 1.802624e-05 -7.7920662e-05 -198.1715 0 205100 -198.1715 -198.1715 1.5027371e-06 1.7187183e-06 1.5264493e-06 1.2630438e-06 -198.1715 0 205138 -198.1715 -198.1715 1.783852e-07 1.8451415e-07 2.360632e-07 1.1457825e-07 -198.1715 0 Loop time of 2.21011 on 1 procs for 136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150454 -198.17150454 -198.17150454 Force two-norm initial, final = 5.44179e-07 1.17839e-09 Force max component initial, final = 4.62439e-07 7.57474e-10 Final line search alpha, max atom move = 1 7.57474e-10 Iterations, force evaluations = 136 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0847 | 2.0847 | 2.0847 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066309 | 0.0066309 | 0.0066309 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Other | | 0.1184 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205138 -198.1715 -198.1715 2.8247035e-05 0.00014435997 1.8282787e-05 -7.7901653e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205138 -198.1715 -198.1715 2.8247035e-05 0.00014435997 1.8282787e-05 -7.7901653e-05 -198.1715 0 205200 -198.1715 -198.1715 -3.3501579e-07 -3.156379e-07 -3.2014362e-07 -3.6926586e-07 -198.1715 0 205300 -198.1715 -198.1715 3.8000924e-07 -2.2243372e-07 8.9559231e-07 4.6686915e-07 -198.1715 0 205400 -198.1715 -198.1715 6.8634679e-07 1.481643e-06 -3.7280781e-07 9.5020519e-07 -198.1715 0 205500 -198.1715 -198.1715 -5.2607285e-07 -4.7668492e-07 -5.2318066e-07 -5.7835296e-07 -198.1715 0 205515 -198.1715 -198.1715 8.8531704e-08 1.7161449e-07 -2.4507269e-08 1.1848789e-07 -198.1715 0 Loop time of 6.18579 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504512 -198.171504512 -198.171504512 Force two-norm initial, final = 5.44888e-07 7.27509e-10 Force max component initial, final = 4.63219e-07 5.50672e-10 Final line search alpha, max atom move = 1 5.50672e-10 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6851 | 5.6851 | 5.6851 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18967 | 0.18967 | 0.18967 | 0.0 | 3.07 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.3101 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205515 -198.1715 -198.1715 2.8153023e-05 0.00014438096 1.8001145e-05 -7.7923032e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205515 -198.1715 -198.1715 2.8153023e-05 0.00014438096 1.8001145e-05 -7.7923032e-05 -198.1715 0 205600 -198.1715 -198.1715 2.0443765e-07 7.7324486e-07 2.4147705e-08 -1.8407962e-07 -198.1715 0 205700 -198.1715 -198.1715 -1.1565591e-08 -2.9919696e-08 -2.0560228e-08 1.5783151e-08 -198.1715 0 205737 -198.1715 -198.1715 1.1718544e-10 3.5655897e-10 -5.3259155e-10 5.275889e-10 -198.1715 0 Loop time of 3.68994 on 1 procs for 222 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504483 -198.171504483 -198.171504483 Force two-norm initial, final = 5.44902e-07 3.80467e-12 Force max component initial, final = 4.63286e-07 1.70897e-12 Final line search alpha, max atom move = 1 1.70897e-12 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3547 | 3.3547 | 3.3547 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068189 | 0.068189 | 0.068189 | 0.0 | 1.85 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Other | | 0.2665 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205737 -198.1715 -198.1715 2.8060458e-05 0.00014424353 1.8004087e-05 -7.8066245e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205737 -198.1715 -198.1715 2.8060458e-05 0.00014424353 1.8004087e-05 -7.8066245e-05 -198.1715 0 205800 -198.1715 -198.1715 8.1135042e-06 1.1877042e-05 1.0520249e-05 1.9432216e-06 -198.1715 0 205868 -198.1715 -198.1715 -2.9053371e-08 -4.3937552e-08 -1.5061276e-08 -2.8161285e-08 -198.1715 0 Loop time of 2.16198 on 1 procs for 131 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 = -198.171504454 -198.171504454 -198.171504454 Force two-norm initial, final = 5.44731e-07 1.77343e-10 Force max component initial, final = 4.62845e-07 1.40986e-10 Final line search alpha, max atom move = 1 1.40986e-10 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9802 | 1.9802 | 1.9802 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083953 | 0.083953 | 0.083953 | 0.0 | 3.88 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Other | | 0.09754 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 205868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205868 -198.1715 -198.1715 2.8027146e-05 0.00014423303 1.7968604e-05 -7.8120191e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205868 -198.1715 -198.1715 2.8027146e-05 0.00014423303 1.7968604e-05 -7.8120191e-05 -198.1715 0 205900 -198.1715 -198.1715 -2.206433e-07 -2.1058567e-07 -2.2781276e-07 -2.2353146e-07 -198.1715 0 206000 -198.1715 -198.1715 2.0661182e-09 -1.3385898e-08 9.8132103e-09 9.7710425e-09 -198.1715 0 206027 -198.1715 -198.1715 1.8503484e-08 -8.128489e-09 2.4580492e-08 3.905845e-08 -198.1715 0 Loop time of 2.62949 on 1 procs for 159 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 = -198.171504425 -198.171504425 -198.171504425 Force two-norm initial, final = 5.44769e-07 1.50793e-10 Force max component initial, final = 4.62811e-07 1.2533e-10 Final line search alpha, max atom move = 1 1.2533e-10 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4048 | 2.4048 | 2.4048 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048576 | 0.048576 | 0.048576 | 0.0 | 1.85 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Other | | 0.1757 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206027 -198.1715 -198.1715 2.807057e-05 0.00014430276 1.7987178e-05 -7.8078228e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206027 -198.1715 -198.1715 2.807057e-05 0.00014430276 1.7987178e-05 -7.8078228e-05 -198.1715 0 206100 -198.1715 -198.1715 -1.0742119e-05 -9.357027e-06 -1.1448172e-05 -1.1421157e-05 -198.1715 0 206122 -198.1715 -198.1715 -1.2521653e-07 -3.4853983e-07 -1.6429564e-07 1.3718587e-07 -198.1715 0 Loop time of 1.66786 on 1 procs for 95 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 = -198.171504396 -198.171504396 -198.171504396 Force two-norm initial, final = 5.44905e-07 2.3508e-09 Force max component initial, final = 4.63035e-07 1.11839e-09 Final line search alpha, max atom move = 1 1.11839e-09 Iterations, force evaluations = 95 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047607 | 0.0047607 | 0.0047607 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Other | | 0.03569 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206122 -198.1715 -198.1715 2.7922705e-05 0.00014399618 1.7777276e-05 -7.8005345e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206122 -198.1715 -198.1715 2.7922705e-05 0.00014399618 1.7777276e-05 -7.8005345e-05 -198.1715 0 206200 -198.1715 -198.1715 1.6331349e-07 -2.5794827e-07 -4.5060069e-06 5.2538957e-06 -198.1715 0 206205 -198.1715 -198.1715 -3.3257432e-07 3.0947438e-07 -1.1818779e-06 -1.2531946e-07 -198.1715 0 Loop time of 1.45606 on 1 procs for 83 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 = -198.171504368 -198.171504368 -198.171504368 Force two-norm initial, final = 5.43856e-07 4.84714e-09 Force max component initial, final = 4.62051e-07 3.79238e-09 Final line search alpha, max atom move = 1 3.79238e-09 Iterations, force evaluations = 83 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 1.68 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Other | | 0.07057 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206205 -198.1715 -198.1715 2.7711178e-05 0.00014468805 1.6738663e-05 -7.8293178e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206205 -198.1715 -198.1715 2.7711178e-05 0.00014468805 1.6738663e-05 -7.8293178e-05 -198.1715 0 206279 -198.1715 -198.1715 -4.2696839e-09 -9.0203358e-08 6.1388665e-08 1.6005642e-08 -198.1715 0 Loop time of 1.27405 on 1 procs for 74 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504339 -198.171504339 -198.171504339 Force two-norm initial, final = 5.45751e-07 1.55153e-09 Force max component initial, final = 4.64271e-07 4.75167e-10 Final line search alpha, max atom move = 0.5 2.37584e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Other | | 0.01162 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206279 -198.1715 -198.1715 2.803536e-05 0.00014432227 1.7960889e-05 -7.8177083e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206279 -198.1715 -198.1715 2.803536e-05 0.00014432227 1.7960889e-05 -7.8177083e-05 -198.1715 0 206300 -198.1715 -198.1715 -1.4164955e-06 -1.633956e-06 -1.2222003e-06 -1.3933302e-06 -198.1715 0 206394 -198.1715 -198.1715 -1.389447e-08 -8.4422601e-09 -1.5283057e-08 -1.7958092e-08 -198.1715 0 Loop time of 1.95853 on 1 procs for 115 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 = -198.17150431 -198.17150431 -198.17150431 Force two-norm initial, final = 5.45136e-07 8.29825e-11 Force max component initial, final = 4.63098e-07 5.76235e-11 Final line search alpha, max atom move = 1 5.76235e-11 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8201 | 1.8201 | 1.8201 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042376 | 0.042376 | 0.042376 | 0.0 | 2.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.85 Other | | 0.0795 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206394 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206394 -198.1715 -198.1715 2.8021605e-05 0.00014443791 1.786319e-05 -7.8236282e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206394 -198.1715 -198.1715 2.8021605e-05 0.00014443791 1.786319e-05 -7.8236282e-05 -198.1715 0 206400 -198.1715 -198.1715 1.3517234e-05 1.2626144e-05 1.4987658e-05 1.2937901e-05 -198.1715 0 206500 -198.1715 -198.1715 6.7368109e-10 -4.2604941e-10 2.9186433e-09 -4.7155065e-10 -198.1715 0 206600 -198.1715 -198.1715 1.2648436e-10 4.3621776e-11 -1.9840921e-10 5.3424051e-10 -198.1715 0 206624 -198.1715 -198.1715 -1.3372141e-09 -1.3723442e-09 -1.9661533e-09 -6.7314484e-10 -198.1715 0 Loop time of 4.02317 on 1 procs for 230 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 = -198.171504281 -198.171504281 -198.171504281 Force two-norm initial, final = 5.45468e-07 8.47214e-12 Force max component initial, final = 4.63469e-07 6.30894e-12 Final line search alpha, max atom move = 1 6.30894e-12 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7987 | 3.7987 | 3.7987 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052653 | 0.052653 | 0.052653 | 0.0 | 1.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.01 Other | | 0.1712 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206624 -198.1715 -198.1715 2.8029991e-05 0.00014447883 1.7855489e-05 -7.8244347e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206624 -198.1715 -198.1715 2.8029991e-05 0.00014447883 1.7855489e-05 -7.8244347e-05 -198.1715 0 206691 -198.1715 -198.1715 1.2123514e-08 8.7969642e-08 2.068052e-07 -2.584043e-07 -198.1715 0 Loop time of 1.17523 on 1 procs for 67 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171504253 -198.171504253 -198.171504253 Force two-norm initial, final = 5.45589e-07 2.69829e-09 Force max component initial, final = 4.636e-07 8.29161e-10 Final line search alpha, max atom move = 0.5 4.14581e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Other | | 0.04931 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206691 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206691 -198.1715 -198.1715 2.8039304e-05 0.00014460203 1.8043178e-05 -7.8527296e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206691 -198.1715 -198.1715 2.8039304e-05 0.00014460203 1.8043178e-05 -7.8527296e-05 -198.1715 0 206697 -198.1715 -198.1715 -3.271552e-05 -3.8670012e-05 -2.7980527e-05 -3.1496021e-05 -198.1715 0 Loop time of 0.141602 on 1 procs for 6 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 = -198.171504224 -198.171504224 -198.171504224 Force two-norm initial, final = 5.46399e-07 1.85534e-07 Force max component initial, final = 4.63995e-07 1.24083e-07 Final line search alpha, max atom move = 1 1.24083e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098922 | 0.098922 | 0.098922 | 0.0 | 69.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.01 Other | | 0.04231 | | | 29.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206697 -198.1715 -198.1715 -4.6924703e-06 0.00010587794 -1.0165191e-05 -0.00010979016 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206697 -198.1715 -198.1715 -4.6924703e-06 0.00010587794 -1.0165191e-05 -0.00010979016 -198.1715 0 206700 -198.1715 -198.1715 0.00010114627 4.7715324e-05 0.00021694004 3.8783438e-05 -198.1715 0 206720 -198.1715 -198.1715 7.9120563e-09 3.0918608e-08 4.5461069e-08 -5.2643508e-08 -198.1715 0 Loop time of 0.403253 on 1 procs for 23 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 = -198.171504195 -198.171504195 -198.171504195 Force two-norm initial, final = 5.07721e-07 1.44074e-08 Force max component initial, final = 3.52292e-07 4.44253e-09 Final line search alpha, max atom move = 1 4.44253e-09 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35761 | 0.35761 | 0.35761 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 5.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Other | | 0.024 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206720 -198.1715 -198.1715 2.8026778e-05 0.00014461267 1.7839743e-05 -7.837208e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206720 -198.1715 -198.1715 2.8026778e-05 0.00014461267 1.7839743e-05 -7.837208e-05 -198.1715 0 206800 -198.1715 -198.1715 3.2853957e-09 8.5316987e-09 -6.5002624e-09 7.8247509e-09 -198.1715 0 206900 -198.1715 -198.1715 4.0231788e-10 -2.3320856e-10 4.6221489e-10 9.7794732e-10 -198.1715 0 206908 -198.1715 -198.1715 1.262722e-09 7.1405731e-10 1.7795815e-09 1.2945273e-09 -198.1715 0 Loop time of 3.24978 on 1 procs for 188 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 = -198.171504167 -198.171504167 -198.171504167 Force two-norm initial, final = 5.4633e-07 8.03726e-12 Force max component initial, final = 4.64029e-07 5.71028e-12 Final line search alpha, max atom move = 1 5.71028e-12 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0718 | 3.0718 | 3.0718 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087122 | 0.087122 | 0.087122 | 0.0 | 2.68 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.01 Other | | 0.09039 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 206908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206908 -198.1715 -198.1715 2.8015979e-05 0.00014461633 1.7775054e-05 -7.8343444e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206908 -198.1715 -198.1715 2.8015979e-05 0.00014461633 1.7775054e-05 -7.8343444e-05 -198.1715 0 207000 -198.1715 -198.1715 2.3539151e-08 2.737866e-08 2.8664934e-08 1.4573858e-08 -198.1715 0 207057 -198.1715 -198.1715 6.3119726e-08 6.449646e-08 7.0913989e-08 5.3948729e-08 -198.1715 0 Loop time of 2.64102 on 1 procs for 149 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 = -198.171504138 -198.171504138 -198.171504138 Force two-norm initial, final = 5.46085e-07 3.54695e-10 Force max component initial, final = 4.64041e-07 2.27547e-10 Final line search alpha, max atom move = 1 2.27547e-10 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3987 | 2.3987 | 2.3987 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0487 | 0.0487 | 0.0487 | 0.0 | 1.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Other | | 0.1933 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207057 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207057 -198.1715 -198.1715 2.8073691e-05 0.00014471397 1.7823156e-05 -7.8316047e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207057 -198.1715 -198.1715 2.8073691e-05 0.00014471397 1.7823156e-05 -7.8316047e-05 -198.1715 0 207072 -198.1715 -198.1715 6.293629e-07 6.1328605e-07 6.4993412e-07 6.2486853e-07 -198.1715 0 Loop time of 0.256567 on 1 procs for 15 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171504109 -198.171504109 -198.171504109 Force two-norm initial, final = 5.46327e-07 1.25605e-08 Force max component initial, final = 4.64355e-07 4.19927e-09 Final line search alpha, max atom move = 1 4.19927e-09 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23305 | 0.23305 | 0.23305 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Other | | 0.02273 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207072 -198.1715 -198.1715 2.8635802e-05 0.00014529666 1.8381136e-05 -7.7770388e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207072 -198.1715 -198.1715 2.8635802e-05 0.00014529666 1.8381136e-05 -7.7770388e-05 -198.1715 0 207100 -198.1715 -198.1715 -4.8416425e-09 -8.9583988e-09 2.955797e-08 -3.5124499e-08 -198.1715 0 207200 -198.1715 -198.1715 -7.5061723e-07 -4.4912228e-08 -9.2215947e-07 -1.28478e-06 -198.1715 0 207300 -198.1715 -198.1715 -5.6386332e-08 -2.9432547e-07 -8.5047178e-08 2.1021365e-07 -198.1715 0 207400 -198.1715 -198.1715 2.6529478e-07 3.0307447e-07 3.1979463e-07 1.7301524e-07 -198.1715 0 207500 -198.1715 -198.1715 4.7005725e-09 2.9909032e-08 -3.5449867e-08 1.9642552e-08 -198.1715 0 207600 -198.1715 -198.1715 -1.6941471e-08 -9.282691e-09 -2.2751009e-08 -1.8790712e-08 -198.1715 0 207646 -198.1715 -198.1715 -3.337526e-09 -2.6748047e-09 -4.6902636e-09 -2.6475097e-09 -198.1715 0 Loop time of 9.94489 on 1 procs for 574 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 = -198.171504081 -198.171504081 -198.171504081 Force two-norm initial, final = 5.47452e-07 1.96063e-11 Force max component initial, final = 4.66224e-07 1.505e-11 Final line search alpha, max atom move = 1 1.505e-11 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2547 | 9.2547 | 9.2547 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20573 | 0.20573 | 0.20573 | 0.0 | 2.07 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.22 Other | | 0.4626 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207646 -198.1715 -198.1715 2.7998955e-05 0.00014471452 1.7705522e-05 -7.8423175e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207646 -198.1715 -198.1715 2.7998955e-05 0.00014471452 1.7705522e-05 -7.8423175e-05 -198.1715 0 207700 -198.1715 -198.1715 1.4273746e-06 2.2623571e-06 -2.5610005e-06 4.5807672e-06 -198.1715 0 207800 -198.1715 -198.1715 -1.3586295e-09 -7.0889732e-10 -2.2822984e-09 -1.0846927e-09 -198.1715 0 207832 -198.1715 -198.1715 -6.1969982e-10 4.8448563e-10 4.5898848e-10 -2.8025736e-09 -198.1715 0 Loop time of 3.21688 on 1 procs for 186 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 = -198.171504052 -198.171504052 -198.171504052 Force two-norm initial, final = 5.46449e-07 9.49702e-12 Force max component initial, final = 4.64356e-07 8.99283e-12 Final line search alpha, max atom move = 1 8.99283e-12 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9793 | 2.9793 | 2.9793 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098095 | 0.0098095 | 0.0098095 | 0.0 | 0.30 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.65 Other | | 0.2068 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207832 -198.1715 -198.1715 2.7997503e-05 0.00014475152 1.7689577e-05 -7.8448591e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207832 -198.1715 -198.1715 2.7997503e-05 0.00014475152 1.7689577e-05 -7.8448591e-05 -198.1715 0 207885 -198.1715 -198.1715 6.1080917e-08 2.7956835e-06 -2.8953925e-06 2.8295177e-07 -198.1715 0 Loop time of 0.937582 on 1 procs for 53 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 = -198.171504023 -198.171504023 -198.171504023 Force two-norm initial, final = 5.46583e-07 1.39427e-08 Force max component initial, final = 4.64475e-07 9.29066e-09 Final line search alpha, max atom move = 1 9.29066e-09 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88923 | 0.88923 | 0.88923 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Other | | 0.02925 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 207885 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207885 -198.1715 -198.1715 2.8055061e-05 0.00014758058 1.477272e-05 -7.8188112e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207885 -198.1715 -198.1715 2.8055061e-05 0.00014758058 1.477272e-05 -7.8188112e-05 -198.1715 0 207900 -198.1715 -198.1715 -3.9691585e-05 -3.7657061e-05 -3.9839991e-05 -4.1577703e-05 -198.1715 0 208000 -198.1715 -198.1715 1.4569115e-10 -1.5275825e-09 3.3010607e-10 1.6345499e-09 -198.1715 0 208100 -198.1715 -198.1715 2.0611357e-09 -8.9386853e-10 1.0036559e-08 -2.9592838e-09 -198.1715 0 208103 -198.1715 -198.1715 7.7103841e-10 1.0915685e-09 8.46079e-10 3.7546774e-10 -198.1715 0 Loop time of 3.77779 on 1 procs for 218 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 = -198.171503995 -198.171503995 -198.171503995 Force two-norm initial, final = 5.53091e-07 5.34526e-12 Force max component initial, final = 4.73553e-07 3.5026e-12 Final line search alpha, max atom move = 1 3.5026e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4693 | 3.4693 | 3.4693 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094717 | 0.094717 | 0.094717 | 0.0 | 2.51 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.55 Other | | 0.1928 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208103 -198.1715 -198.1715 2.7990628e-05 0.00014481986 1.7647931e-05 -7.849591e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208103 -198.1715 -198.1715 2.7990628e-05 0.00014481986 1.7647931e-05 -7.849591e-05 -198.1715 0 208200 -198.1715 -198.1715 1.3931499e-08 3.1067327e-09 -4.3799137e-08 8.2486903e-08 -198.1715 0 208239 -198.1715 -198.1715 -1.1836466e-07 -8.3683313e-08 -2.2073559e-07 -5.0675078e-08 -198.1715 0 Loop time of 2.3498 on 1 procs for 136 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 = -198.171503966 -198.171503966 -198.171503966 Force two-norm initial, final = 5.46826e-07 7.82651e-10 Force max component initial, final = 4.64694e-07 7.08291e-10 Final line search alpha, max atom move = 1 7.08291e-10 Iterations, force evaluations = 136 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2185 | 2.2185 | 2.2185 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067422 | 0.0067422 | 0.0067422 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Other | | 0.1242 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208239 -198.1715 -198.1715 2.7867323e-05 0.00014476893 1.7405298e-05 -7.8572258e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208239 -198.1715 -198.1715 2.7867323e-05 0.00014476893 1.7405298e-05 -7.8572258e-05 -198.1715 0 208300 -198.1715 -198.1715 1.1765754e-07 -8.4557624e-07 1.1386115e-06 5.9937334e-08 -198.1715 0 208400 -198.1715 -198.1715 1.3753189e-10 1.65141e-09 -9.7025586e-10 -2.6855845e-10 -198.1715 0 208475 -198.1715 -198.1715 1.1352484e-09 -1.0207338e-10 1.577962e-09 1.9298567e-09 -198.1715 0 Loop time of 4.08154 on 1 procs for 236 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 = -198.171503937 -198.171503937 -198.171503937 Force two-norm initial, final = 5.46715e-07 8.04412e-12 Force max component initial, final = 4.64531e-07 6.19248e-12 Final line search alpha, max atom move = 1 6.19248e-12 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8102 | 3.8102 | 3.8102 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 0.29 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.01 Other | | 0.259 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208475 -198.1715 -198.1715 2.7982685e-05 0.0001448864 1.7606599e-05 -7.8544945e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208475 -198.1715 -198.1715 2.7982685e-05 0.0001448864 1.7606599e-05 -7.8544945e-05 -198.1715 0 208500 -198.1715 -198.1715 1.8006642e-08 -1.6273933e-06 -1.211676e-06 2.8930892e-06 -198.1715 0 208543 -198.1715 -198.1715 5.4824864e-09 -4.7533524e-09 1.2275374e-09 1.9973274e-08 -198.1715 0 Loop time of 1.17428 on 1 procs for 68 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503909 -198.171503909 -198.171503909 Force two-norm initial, final = 5.47068e-07 2.46581e-09 Force max component initial, final = 4.64908e-07 6.70861e-10 Final line search alpha, max atom move = 0.5 3.3543e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045028 | 0.045028 | 0.045028 | 0.0 | 3.83 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Other | | 0.06759 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208543 -198.1715 -198.1715 2.7982915e-05 0.00014491562 1.7585249e-05 -7.8552123e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208543 -198.1715 -198.1715 2.7982915e-05 0.00014491562 1.7585249e-05 -7.8552123e-05 -198.1715 0 208600 -198.1715 -198.1715 -2.5161133e-08 -1.271329e-06 1.373114e-06 -1.7726837e-07 -198.1715 0 208619 -198.1715 -198.1715 -2.1752946e-08 2.3519464e-07 9.8349244e-08 -3.9880272e-07 -198.1715 0 Loop time of 1.33457 on 1 procs for 76 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150388 -198.17150388 -198.17150388 Force two-norm initial, final = 5.47163e-07 2.06286e-09 Force max component initial, final = 4.65002e-07 1.27967e-09 Final line search alpha, max atom move = 0.5 6.39834e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2207 | 1.2207 | 1.2207 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 1.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Other | | 0.08939 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208619 -198.1715 -198.1715 2.7951496e-05 0.0001451894 1.7661303e-05 -7.899621e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208619 -198.1715 -198.1715 2.7951496e-05 0.0001451894 1.7661303e-05 -7.899621e-05 -198.1715 0 208700 -198.1715 -198.1715 -3.570554e-06 -1.8713731e-06 -1.699702e-06 -7.1405869e-06 -198.1715 0 208792 -198.1715 -198.1715 -7.5271764e-08 7.8063145e-08 5.0118367e-08 -3.539968e-07 -198.1715 0 Loop time of 3.01675 on 1 procs for 173 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 = -198.171503852 -198.171503852 -198.171503852 Force two-norm initial, final = 5.48649e-07 1.17849e-09 Force max component initial, final = 4.6588e-07 1.1359e-09 Final line search alpha, max atom move = 1 1.1359e-09 Iterations, force evaluations = 173 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7993 | 2.7993 | 2.7993 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069745 | 0.069745 | 0.069745 | 0.0 | 2.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.1472 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208792 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208792 -198.1715 -198.1715 2.7893826e-05 0.00014506613 1.7592022e-05 -7.8976679e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208792 -198.1715 -198.1715 2.7893826e-05 0.00014506613 1.7592022e-05 -7.8976679e-05 -198.1715 0 208800 -198.1715 -198.1715 3.5936945e-07 -3.2042183e-05 6.7369793e-06 2.6383312e-05 -198.1715 0 208824 -198.1715 -198.1715 7.941714e-06 7.9403939e-06 8.2045967e-06 7.6801515e-06 -198.1715 0 Loop time of 0.561453 on 1 procs for 32 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 = -198.171503823 -198.171503823 -198.171503823 Force two-norm initial, final = 5.48193e-07 4.46307e-08 Force max component initial, final = 4.65485e-07 2.63267e-08 Final line search alpha, max atom move = 1 2.63267e-08 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51741 | 0.51741 | 0.51741 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.01 Other | | 0.04233 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 208824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208824 -198.1715 -198.1715 3.5906682e-05 0.00015296233 2.5725494e-05 -7.0967774e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208824 -198.1715 -198.1715 3.5906682e-05 0.00015296233 2.5725494e-05 -7.0967774e-05 -198.1715 0 208900 -198.1715 -198.1715 1.9447743e-06 -1.9963022e-06 3.9379342e-06 3.892691e-06 -198.1715 0 209000 -198.1715 -198.1715 7.1406957e-07 1.3628887e-07 1.9463646e-06 5.9555215e-08 -198.1715 0 209100 -198.1715 -198.1715 8.6260232e-09 1.9675408e-09 2.7072265e-08 -3.1617363e-09 -198.1715 0 209199 -198.1715 -198.1715 2.1453579e-09 3.2577979e-09 4.4615127e-09 -1.2832368e-09 -198.1715 0 Loop time of 6.51013 on 1 procs for 375 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 = -198.171503795 -198.171503795 -198.171503795 Force two-norm initial, final = 5.62189e-07 1.82599e-11 Force max component initial, final = 4.90822e-07 1.4316e-11 Final line search alpha, max atom move = 1 1.4316e-11 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0751 | 6.0751 | 6.0751 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 2.82 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.01 Other | | 0.2504 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209199 -198.1715 -198.1715 2.7962966e-05 0.00014505903 1.7504354e-05 -7.8674488e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209199 -198.1715 -198.1715 2.7962966e-05 0.00014505903 1.7504354e-05 -7.8674488e-05 -198.1715 0 209200 -198.1715 -198.1715 -2.3293161e-05 -1.4652406e-05 -3.956448e-05 -1.5662596e-05 -198.1715 0 209300 -198.1715 -198.1715 -3.6055968e-08 -2.4114852e-07 9.5331165e-08 3.7649447e-08 -198.1715 0 209400 -198.1715 -198.1715 -6.085686e-09 -2.2256475e-08 6.630917e-09 -2.6315003e-09 -198.1715 0 209410 -198.1715 -198.1715 -5.6787677e-10 -4.768364e-10 -2.6929621e-10 -9.5749771e-10 -198.1715 0 Loop time of 3.66326 on 1 procs for 211 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 = -198.171503766 -198.171503766 -198.171503766 Force two-norm initial, final = 5.47699e-07 6.76802e-12 Force max component initial, final = 4.65462e-07 3.07239e-12 Final line search alpha, max atom move = 1 3.07239e-12 Iterations, force evaluations = 211 421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.385 | 3.385 | 3.385 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047985 | 0.047985 | 0.047985 | 0.0 | 1.31 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.01 Other | | 0.2297 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209410 -198.1715 -198.1715 2.7956126e-05 0.00014508917 1.7478582e-05 -7.8699371e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209410 -198.1715 -198.1715 2.7956126e-05 0.00014508917 1.7478582e-05 -7.8699371e-05 -198.1715 0 209500 -198.1715 -198.1715 2.1293281e-07 3.1681246e-07 1.7160987e-07 1.503761e-07 -198.1715 0 209600 -198.1715 -198.1715 4.8233813e-09 1.8905829e-09 2.8341262e-09 9.7454348e-09 -198.1715 0 209623 -198.1715 -198.1715 -1.7268005e-09 -4.4175931e-09 5.2246576e-10 -1.2852742e-09 -198.1715 0 Loop time of 3.69919 on 1 procs for 213 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 = -198.171503738 -198.171503738 -198.171503738 Force two-norm initial, final = 5.4781e-07 1.93238e-11 Force max component initial, final = 4.65558e-07 1.41751e-11 Final line search alpha, max atom move = 1 1.41751e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2916 | 3.2916 | 3.2916 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 3.52 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Other | | 0.2769 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209623 -198.1715 -198.1715 2.7950806e-05 0.00014511909 1.745835e-05 -7.8725018e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209623 -198.1715 -198.1715 2.7950806e-05 0.00014511909 1.745835e-05 -7.8725018e-05 -198.1715 0 209700 -198.1715 -198.1715 2.8522267e-08 -3.490981e-06 -2.3901506e-06 5.9666984e-06 -198.1715 0 209706 -198.1715 -198.1715 4.8563018e-07 2.0431906e-07 7.5772139e-07 4.948501e-07 -198.1715 0 Loop time of 1.42757 on 1 procs for 83 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 = -198.171503709 -198.171503709 -198.171503709 Force two-norm initial, final = 5.47924e-07 2.98027e-09 Force max component initial, final = 4.65654e-07 2.43136e-09 Final line search alpha, max atom move = 1 2.43136e-09 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.328 | 1.328 | 1.328 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044893 | 0.044893 | 0.044893 | 0.0 | 3.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Other | | 0.05445 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209706 -198.1715 -198.1715 2.8434004e-05 0.00014536167 1.8194499e-05 -7.8254162e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209706 -198.1715 -198.1715 2.8434004e-05 0.00014536167 1.8194499e-05 -7.8254162e-05 -198.1715 0 209719 -198.1715 -198.1715 -9.037304e-08 -1.1367333e-06 -1.792284e-06 2.6578982e-06 -198.1715 0 Loop time of 0.234715 on 1 procs for 13 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 = -198.171503681 -198.171503681 -198.171503681 Force two-norm initial, final = 5.48134e-07 1.78263e-08 Force max component initial, final = 4.66433e-07 8.5286e-09 Final line search alpha, max atom move = 1 8.5286e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21575 | 0.21575 | 0.21575 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.01 Other | | 0.01827 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209719 -198.1715 -198.1715 2.785387e-05 0.00014405451 1.5623474e-05 -7.6116373e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209719 -198.1715 -198.1715 2.785387e-05 0.00014405451 1.5623474e-05 -7.6116373e-05 -198.1715 0 209785 -198.1715 -198.1715 -7.2346352e-09 3.7699075e-08 3.1766856e-08 -9.1169837e-08 -198.1715 0 Loop time of 1.14403 on 1 procs for 66 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503652 -198.171503652 -198.171503652 Force two-norm initial, final = 5.40803e-07 4.43303e-09 Force max component initial, final = 4.62238e-07 1.00808e-09 Final line search alpha, max atom move = 0.5 5.04039e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037954 | 0.0037954 | 0.0037954 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Other | | 0.06345 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209785 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209785 -198.1715 -198.1715 2.7932863e-05 0.00014526283 1.7426451e-05 -7.8890687e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209785 -198.1715 -198.1715 2.7932863e-05 0.00014526283 1.7426451e-05 -7.8890687e-05 -198.1715 0 209800 -198.1715 -198.1715 5.7713011e-07 5.4976048e-07 5.3442904e-07 6.4720083e-07 -198.1715 0 209844 -198.1715 -198.1715 7.108164e-08 2.8052039e-07 -1.9682706e-07 1.2955159e-07 -198.1715 0 Loop time of 1.06977 on 1 procs for 59 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 = -198.171503624 -198.171503624 -198.171503624 Force two-norm initial, final = 5.48557e-07 3.87881e-09 Force max component initial, final = 4.66116e-07 9.00127e-10 Final line search alpha, max atom move = 1 9.00127e-10 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96765 | 0.96765 | 0.96765 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 2.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Other | | 0.07861 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 209844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209844 -198.1715 -198.1715 2.8007007e-05 0.00014553948 1.7176811e-05 -7.8695267e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209844 -198.1715 -198.1715 2.8007007e-05 0.00014553948 1.7176811e-05 -7.8695267e-05 -198.1715 0 209900 -198.1715 -198.1715 -1.3725089e-07 -1.3625996e-06 -9.1995334e-07 1.8708003e-06 -198.1715 0 210000 -198.1715 -198.1715 -1.4366877e-08 -2.1044936e-08 1.164724e-09 -2.3220418e-08 -198.1715 0 210017 -198.1715 -198.1715 6.3162929e-10 5.4439889e-10 6.4988309e-10 7.0060588e-10 -198.1715 0 Loop time of 3.00253 on 1 procs for 173 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 = -198.171503595 -198.171503595 -198.171503595 Force two-norm initial, final = 5.48999e-07 5.66431e-12 Force max component initial, final = 4.67003e-07 2.24809e-12 Final line search alpha, max atom move = 1 2.24809e-12 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7434 | 2.7434 | 2.7434 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 3.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Other | | 0.1508 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210017 -198.1715 -198.1715 2.7932401e-05 0.00014529332 1.7353261e-05 -7.8849375e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210017 -198.1715 -198.1715 2.7932401e-05 0.00014529332 1.7353261e-05 -7.8849375e-05 -198.1715 0 210100 -198.1715 -198.1715 -1.8040955e-07 -1.7637578e-07 -1.9176906e-07 -1.7308379e-07 -198.1715 0 210118 -198.1715 -198.1715 1.9677902e-09 -1.4056228e-08 1.5273732e-08 4.6858667e-09 -198.1715 0 Loop time of 1.75052 on 1 procs for 101 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 = -198.171503567 -198.171503567 -198.171503567 Force two-norm initial, final = 5.48551e-07 6.96861e-11 Force max component initial, final = 4.66214e-07 4.901e-11 Final line search alpha, max atom move = 1 4.901e-11 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6499 | 1.6499 | 1.6499 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061889 | 0.061889 | 0.061889 | 0.0 | 3.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Other | | 0.03844 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210118 -198.1715 -198.1715 2.7929601e-05 0.00014531259 1.7346861e-05 -7.8870647e-05 -198.1715 0 Loop time of 3.8147e-06 on 1 procs for 0 steps with 116 atoms 419430.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.815e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210118 -198.1715 -198.1715 2.7929601e-05 0.00014531259 1.7346861e-05 -7.8870647e-05 -198.1715 0 210200 -198.1715 -198.1715 2.2801995e-07 1.3654273e-06 -4.1320466e-07 -2.6816281e-07 -198.1715 0 210300 -198.1715 -198.1715 2.14057e-09 4.328317e-09 2.1131302e-09 -1.9737125e-11 -198.1715 0 210386 -198.1715 -198.1715 -6.9198942e-11 -5.2280476e-11 -9.567112e-11 -5.9645231e-11 -198.1715 0 Loop time of 4.36707 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503538 -198.171503538 -198.171503538 Force two-norm initial, final = 5.48635e-07 1.03475e-12 Force max component initial, final = 4.66275e-07 3.06987e-13 Final line search alpha, max atom move = 1 3.06987e-13 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0561 | 4.0561 | 4.0561 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090426 | 0.090426 | 0.090426 | 0.0 | 2.07 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.01 Other | | 0.2199 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210386 -198.1715 -198.1715 2.7923438e-05 0.0001453605 1.7310493e-05 -7.8900679e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210386 -198.1715 -198.1715 2.7923438e-05 0.0001453605 1.7310493e-05 -7.8900679e-05 -198.1715 0 210400 -198.1715 -198.1715 -1.1478709e-05 -1.3872586e-05 -9.0238141e-06 -1.1539726e-05 -198.1715 0 210500 -198.1715 -198.1715 -1.6949962e-08 -3.498676e-08 1.5927636e-08 -3.1790763e-08 -198.1715 0 210578 -198.1715 -198.1715 6.5398603e-09 7.1775338e-09 5.2331593e-09 7.2088876e-09 -198.1715 0 Loop time of 3.1496 on 1 procs for 192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150351 -198.17150351 -198.17150351 Force two-norm initial, final = 5.48797e-07 4.7629e-11 Force max component initial, final = 4.66429e-07 2.31317e-11 Final line search alpha, max atom move = 1 2.31317e-11 Iterations, force evaluations = 192 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9922 | 2.9922 | 2.9922 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094056 | 0.0094056 | 0.0094056 | 0.0 | 0.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Other | | 0.1475 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210578 -198.1715 -198.1715 2.7925904e-05 0.00014540159 1.7294809e-05 -7.8918691e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210578 -198.1715 -198.1715 2.7925904e-05 0.00014540159 1.7294809e-05 -7.8918691e-05 -198.1715 0 210600 -198.1715 -198.1715 1.9030188e-07 1.0612827e-08 3.8865775e-07 1.7163507e-07 -198.1715 0 210638 -198.1715 -198.1715 -2.1248783e-07 -1.8375876e-07 -3.5198936e-07 -1.0171538e-07 -198.1715 0 Loop time of 0.987439 on 1 procs for 60 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503481 -198.171503481 -198.171503481 Force two-norm initial, final = 5.4893e-07 3.60444e-09 Force max component initial, final = 4.66561e-07 1.12945e-09 Final line search alpha, max atom move = 1 1.12945e-09 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9138 | 0.9138 | 0.9138 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030127 | 0.0030127 | 0.0030127 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Other | | 0.07047 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210638 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210638 -198.1715 -198.1715 2.7702715e-05 0.00014524453 1.6916494e-05 -7.9052877e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210638 -198.1715 -198.1715 2.7702715e-05 0.00014524453 1.6916494e-05 -7.9052877e-05 -198.1715 0 210674 -198.1715 -198.1715 -2.9121908e-08 4.7991994e-07 2.6494011e-07 -8.3222577e-07 -198.1715 0 Loop time of 0.591401 on 1 procs for 36 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 = -198.171503453 -198.171503453 -198.171503453 Force two-norm initial, final = 5.4859e-07 6.70174e-09 Force max component initial, final = 4.66057e-07 2.67043e-09 Final line search alpha, max atom move = 0.5 1.33521e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50238 | 0.50238 | 0.50238 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062986 | 0.062986 | 0.062986 | 0.0 | 10.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Other | | 0.02597 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210674 -198.1715 -198.1715 2.7881939e-05 0.00014594206 1.7512432e-05 -7.9808671e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210674 -198.1715 -198.1715 2.7881939e-05 0.00014594206 1.7512432e-05 -7.9808671e-05 -198.1715 0 210700 -198.1715 -198.1715 1.3700008e-06 6.1288202e-06 -3.312702e-06 1.2938842e-06 -198.1715 0 210800 -198.1715 -198.1715 -1.1171726e-09 2.9827939e-09 4.1143782e-10 -6.7457493e-09 -198.1715 0 210833 -198.1715 -198.1715 -1.5331749e-08 1.3781875e-09 -3.5987019e-08 -1.1386415e-08 -198.1715 0 Loop time of 2.63138 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503424 -198.171503424 -198.171503424 Force two-norm initial, final = 5.51831e-07 1.21461e-10 Force max component initial, final = 4.68295e-07 1.15474e-10 Final line search alpha, max atom move = 1 1.15474e-10 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4844 | 2.4844 | 2.4844 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06486 | 0.06486 | 0.06486 | 0.0 | 2.46 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Other | | 0.08176 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 210833 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210833 -198.1715 -198.1715 2.7891588e-05 0.00014549737 1.7190464e-05 -7.9013076e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210833 -198.1715 -198.1715 2.7891588e-05 0.00014549737 1.7190464e-05 -7.9013076e-05 -198.1715 0 210900 -198.1715 -198.1715 -5.4154547e-08 -9.4228035e-08 -1.0203937e-07 3.3803766e-08 -198.1715 0 211000 -198.1715 -198.1715 4.9744183e-09 1.015532e-08 5.9926475e-09 -1.2247123e-09 -198.1715 0 211100 -198.1715 -198.1715 5.2470117e-09 1.3012842e-08 -2.3615217e-09 5.0897149e-09 -198.1715 0 211200 -198.1715 -198.1715 5.2617777e-09 1.2384638e-09 1.3679957e-08 8.669123e-10 -198.1715 0 211268 -198.1715 -198.1715 6.7688298e-09 9.6472684e-10 1.123812e-08 8.1036427e-09 -198.1715 0 Loop time of 7.20613 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503396 -198.171503396 -198.171503396 Force two-norm initial, final = 5.493e-07 4.47348e-11 Force max component initial, final = 4.66868e-07 3.60606e-11 Final line search alpha, max atom move = 1 3.60606e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.607 | 6.607 | 6.607 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098949 | 0.098949 | 0.098949 | 0.0 | 1.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.01 Other | | 0.4991 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211268 -198.1715 -198.1715 2.7909518e-05 0.00014553078 1.7216647e-05 -7.901887e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211268 -198.1715 -198.1715 2.7909518e-05 0.00014553078 1.7216647e-05 -7.901887e-05 -198.1715 0 211300 -198.1715 -198.1715 2.1966114e-06 2.1141265e-06 2.2690769e-06 2.2066309e-06 -198.1715 0 211400 -198.1715 -198.1715 -3.7947959e-09 2.9974891e-09 -8.7524181e-09 -5.6294587e-09 -198.1715 0 211425 -198.1715 -198.1715 3.0584012e-09 -6.6933872e-10 5.7222354e-09 4.122307e-09 -198.1715 0 Loop time of 2.59413 on 1 procs for 157 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503368 -198.171503368 -198.171503368 Force two-norm initial, final = 5.49409e-07 2.59063e-11 Force max component initial, final = 4.66975e-07 1.83614e-11 Final line search alpha, max atom move = 1 1.83614e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4679 | 2.4679 | 2.4679 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 1.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Other | | 0.09775 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211425 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211425 -198.1715 -198.1715 2.7901679e-05 0.00014556302 1.7190111e-05 -7.9048095e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211425 -198.1715 -198.1715 2.7901679e-05 0.00014556302 1.7190111e-05 -7.9048095e-05 -198.1715 0 211465 -198.1715 -198.1715 -5.4447737e-08 7.8818945e-08 -1.0567227e-07 -1.3648989e-07 -198.1715 0 Loop time of 0.660591 on 1 procs for 40 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503339 -198.171503339 -198.171503339 Force two-norm initial, final = 5.49533e-07 5.15606e-09 Force max component initial, final = 4.67079e-07 1.61579e-09 Final line search alpha, max atom move = 0.5 8.07895e-10 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63198 | 0.63198 | 0.63198 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Other | | 0.02654 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211465 -198.1715 -198.1715 2.7840023e-05 0.00014567636 1.7057679e-05 -7.9213971e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211465 -198.1715 -198.1715 2.7840023e-05 0.00014567636 1.7057679e-05 -7.9213971e-05 -198.1715 0 211500 -198.1715 -198.1715 1.8164448e-06 7.7996698e-07 2.8199242e-06 1.8494433e-06 -198.1715 0 211600 -198.1715 -198.1715 5.8203544e-08 8.2518536e-08 4.9718344e-08 4.2373752e-08 -198.1715 0 211681 -198.1715 -198.1715 -3.880707e-09 2.3462655e-09 -9.8861365e-09 -4.1022499e-09 -198.1715 0 Loop time of 3.57184 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503311 -198.171503311 -198.171503311 Force two-norm initial, final = 5.50073e-07 3.57774e-11 Force max component initial, final = 4.67443e-07 3.17224e-11 Final line search alpha, max atom move = 1 3.17224e-11 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3482 | 3.3482 | 3.3482 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 3.15 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.01 Other | | 0.1104 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211681 -198.1715 -198.1715 2.7886434e-05 0.00014563371 1.7132433e-05 -7.9106842e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211681 -198.1715 -198.1715 2.7886434e-05 0.00014563371 1.7132433e-05 -7.9106842e-05 -198.1715 0 211700 -198.1715 -198.1715 5.8019015e-06 6.2361399e-06 6.1099521e-06 5.0596124e-06 -198.1715 0 211800 -198.1715 -198.1715 -2.9756823e-06 -3.7697979e-06 -1.6099918e-06 -3.5472572e-06 -198.1715 0 211871 -198.1715 -198.1715 -2.9325727e-06 -3.8141846e-06 -3.1683985e-06 -1.8151349e-06 -198.1715 0 Loop time of 3.11057 on 1 procs for 190 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503283 -198.171503283 -198.171503283 Force two-norm initial, final = 5.49794e-07 1.74516e-08 Force max component initial, final = 4.67306e-07 1.22389e-08 Final line search alpha, max atom move = 1 1.22389e-08 Iterations, force evaluations = 190 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.831 | 2.831 | 2.831 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090765 | 0.090765 | 0.090765 | 0.0 | 2.92 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.01 Other | | 0.1883 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 211871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211871 -198.1715 -198.1715 2.4953568e-05 0.00014185103 1.3952866e-05 -8.094319e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211871 -198.1715 -198.1715 2.4953568e-05 0.00014185103 1.3952866e-05 -8.094319e-05 -198.1715 0 211900 -198.1715 -198.1715 -5.0792533e-08 -5.5624072e-06 4.7691047e-06 6.4092491e-07 -198.1715 0 212000 -198.1715 -198.1715 -7.1233524e-09 -1.1867227e-08 -2.333083e-09 -7.1697469e-09 -198.1715 0 212100 -198.1715 -198.1715 -1.5990624e-10 -2.0394195e-09 -2.9939028e-10 1.8590911e-09 -198.1715 0 212156 -198.1715 -198.1715 -7.8037148e-10 -5.1778488e-10 -1.2324386e-09 -5.9089094e-10 -198.1715 0 Loop time of 4.62318 on 1 procs for 285 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 = -198.171503254 -198.171503254 -198.171503254 Force two-norm initial, final = 5.41368e-07 5.10795e-12 Force max component initial, final = 4.55168e-07 3.95462e-12 Final line search alpha, max atom move = 1 3.95462e-12 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.296 | 4.296 | 4.296 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054705 | 0.054705 | 0.054705 | 0.0 | 1.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.01 Other | | 0.2717 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212156 -198.1715 -198.1715 2.7881256e-05 0.0001456986 1.7099018e-05 -7.9153845e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212156 -198.1715 -198.1715 2.7881256e-05 0.0001456986 1.7099018e-05 -7.9153845e-05 -198.1715 0 212200 -198.1715 -198.1715 3.1328151e-07 1.3842207e-06 -8.8518696e-07 4.4081076e-07 -198.1715 0 212263 -198.1715 -198.1715 -1.5469471e-08 -3.6456468e-08 2.3762614e-08 -3.3714559e-08 -198.1715 0 Loop time of 1.74844 on 1 procs for 107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503226 -198.171503226 -198.171503226 Force two-norm initial, final = 5.50032e-07 1.81855e-10 Force max component initial, final = 4.67514e-07 1.16981e-10 Final line search alpha, max atom move = 1 1.16981e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 1.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Other | | 0.0735 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212263 -198.1715 -198.1715 2.7862432e-05 0.00014569654 1.7102997e-05 -7.9212244e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212263 -198.1715 -198.1715 2.7862432e-05 0.00014569654 1.7102997e-05 -7.9212244e-05 -198.1715 0 212295 -198.1715 -198.1715 -5.0901598e-07 -4.6069331e-07 -5.3751344e-07 -5.2884118e-07 -198.1715 0 Loop time of 0.519651 on 1 procs for 32 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503198 -198.171503198 -198.171503198 Force two-norm initial, final = 5.50116e-07 6.25641e-09 Force max component initial, final = 4.67507e-07 1.82768e-09 Final line search alpha, max atom move = 1 1.82768e-09 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49247 | 0.49247 | 0.49247 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Other | | 0.02545 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212295 -198.1715 -198.1715 2.7364707e-05 0.00014530611 1.6520706e-05 -7.9732694e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212295 -198.1715 -198.1715 2.7364707e-05 0.00014530611 1.6520706e-05 -7.9732694e-05 -198.1715 0 212300 -198.1715 -198.1715 4.9635735e-06 5.2308969e-06 4.6780365e-06 4.9817871e-06 -198.1715 0 212400 -198.1715 -198.1715 8.511267e-06 2.901386e-06 3.8310033e-06 1.8801412e-05 -198.1715 0 212500 -198.1715 -198.1715 -9.5551487e-07 1.825869e-06 1.2838681e-06 -5.9762817e-06 -198.1715 0 212600 -198.1715 -198.1715 -1.8148339e-07 -7.3289284e-07 -6.3231708e-07 8.2075974e-07 -198.1715 0 212700 -198.1715 -198.1715 1.3849635e-07 1.315752e-07 1.4209182e-07 1.4182204e-07 -198.1715 0 212800 -198.1715 -198.1715 9.8082723e-09 5.355393e-09 2.6525249e-08 -2.4558246e-09 -198.1715 0 212900 -198.1715 -198.1715 4.7060672e-10 1.1960115e-09 -1.5291561e-09 1.7449647e-09 -198.1715 0 212947 -198.1715 -198.1715 -4.0494022e-10 -4.3328608e-10 -9.9013873e-10 2.0860416e-10 -198.1715 0 Loop time of 10.6547 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503169 -198.171503169 -198.171503169 Force two-norm initial, final = 5.49674e-07 5.56074e-12 Force max component initial, final = 4.66255e-07 3.17713e-12 Final line search alpha, max atom move = 1 3.17713e-12 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.825 | 9.825 | 9.825 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.99 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.20 Other | | 0.7024 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 212947 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212947 -198.1715 -198.1715 2.786918e-05 0.00014580026 1.7036175e-05 -7.922889e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212947 -198.1715 -198.1715 2.786918e-05 0.00014580026 1.7036175e-05 -7.922889e-05 -198.1715 0 213000 -198.1715 -198.1715 2.4116047e-06 8.2096368e-06 -3.2116029e-06 2.23678e-06 -198.1715 0 213021 -198.1715 -198.1715 -1.3661304e-08 -2.1064645e-08 -2.0242433e-08 3.2316429e-10 -198.1715 0 Loop time of 1.20185 on 1 procs for 74 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171503141 -198.171503141 -198.171503141 Force two-norm initial, final = 5.50402e-07 3.46904e-09 Force max component initial, final = 4.6784e-07 8.98194e-10 Final line search alpha, max atom move = 0.5 4.49097e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035801 | 0.0035801 | 0.0035801 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Other | | 0.109 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213021 -198.1715 -198.1715 2.7851785e-05 0.00014581348 1.6995896e-05 -7.9254026e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213021 -198.1715 -198.1715 2.7851785e-05 0.00014581348 1.6995896e-05 -7.9254026e-05 -198.1715 0 213100 -198.1715 -198.1715 -1.4936018e-07 1.9705782e-06 -2.3304447e-06 -8.8214117e-08 -198.1715 0 213200 -198.1715 -198.1715 1.9896136e-08 8.987946e-09 2.7643645e-08 2.3056817e-08 -198.1715 0 213300 -198.1715 -198.1715 5.9693439e-09 9.2033974e-09 2.8013345e-09 5.9032998e-09 -198.1715 0 213383 -198.1715 -198.1715 -1.8197533e-10 1.4322963e-10 5.1938315e-11 -7.4109393e-10 -198.1715 0 Loop time of 5.86397 on 1 procs for 362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503113 -198.171503113 -198.171503113 Force two-norm initial, final = 5.50573e-07 2.63091e-12 Force max component initial, final = 4.67883e-07 2.378e-12 Final line search alpha, max atom move = 1 2.378e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4527 | 5.4527 | 5.4527 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058617 | 0.058617 | 0.058617 | 0.0 | 1.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.01 Other | | 0.3518 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213383 -198.1715 -198.1715 2.7861109e-05 0.0001458686 1.6995127e-05 -7.9280396e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213383 -198.1715 -198.1715 2.7861109e-05 0.0001458686 1.6995127e-05 -7.9280396e-05 -198.1715 0 213389 -198.1715 -198.1715 5.2450476e-06 5.35915e-06 5.1365835e-06 5.2394092e-06 -198.1715 0 Loop time of 0.115753 on 1 procs for 6 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503084 -198.171503084 -198.171503084 Force two-norm initial, final = 5.50653e-07 4.10135e-08 Force max component initial, final = 4.68059e-07 1.71963e-08 Final line search alpha, max atom move = 1 1.71963e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11445 | 0.11445 | 0.11445 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.01 Other | | 0.0009704 | | | 0.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213389 -198.1715 -198.1715 3.3102214e-05 0.00015126146 2.2110631e-05 -7.406545e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213389 -198.1715 -198.1715 3.3102214e-05 0.00015126146 2.2110631e-05 -7.406545e-05 -198.1715 0 213400 -198.1715 -198.1715 -1.9997198e-05 -1.973237e-05 -2.0131953e-05 -2.0127271e-05 -198.1715 0 213500 -198.1715 -198.1715 -1.9783838e-10 -4.4458801e-09 4.3351885e-10 3.4188461e-09 -198.1715 0 213511 -198.1715 -198.1715 -6.8026459e-10 -6.0950824e-09 -5.5601439e-10 4.6103031e-09 -198.1715 0 Loop time of 2.01802 on 1 procs for 122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503056 -198.171503056 -198.171503056 Force two-norm initial, final = 5.60701e-07 5.01065e-11 Force max component initial, final = 4.85364e-07 1.95577e-11 Final line search alpha, max atom move = 1 1.95577e-11 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.895 | 1.895 | 1.895 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02232 | 0.02232 | 0.02232 | 0.0 | 1.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Other | | 0.1004 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213511 -198.1715 -198.1715 2.7852297e-05 0.00014593 1.6952469e-05 -7.9325581e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213511 -198.1715 -198.1715 2.7852297e-05 0.00014593 1.6952469e-05 -7.9325581e-05 -198.1715 0 213600 -198.1715 -198.1715 -6.3148174e-08 -1.1555632e-07 6.5083802e-08 -1.3897201e-07 -198.1715 0 213700 -198.1715 -198.1715 5.50608e-08 2.352681e-07 7.1007294e-08 -1.4109299e-07 -198.1715 0 213800 -198.1715 -198.1715 -1.3601988e-09 -1.6558598e-09 -9.2546993e-10 -1.4992666e-09 -198.1715 0 213846 -198.1715 -198.1715 -1.8302748e-09 -2.296889e-09 -7.0780497e-10 -2.4861304e-09 -198.1715 0 Loop time of 5.52097 on 1 procs for 335 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503028 -198.171503028 -198.171503028 Force two-norm initial, final = 5.50875e-07 1.11569e-11 Force max component initial, final = 4.68257e-07 7.97743e-12 Final line search alpha, max atom move = 1 7.97743e-12 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9985 | 4.9985 | 4.9985 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13485 | 0.13485 | 0.13485 | 0.0 | 2.44 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.017047 | 0.017047 | 0.017047 | 0.0 | 0.31 Other | | 0.3704 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213846 -198.1715 -198.1715 2.7847009e-05 0.0001459677 1.6931299e-05 -7.935797e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213846 -198.1715 -198.1715 2.7847009e-05 0.0001459677 1.6931299e-05 -7.935797e-05 -198.1715 0 213873 -198.1715 -198.1715 1.9563516e-08 -1.2008348e-07 -7.3092323e-08 2.5186635e-07 -198.1715 0 Loop time of 0.448122 on 1 procs for 27 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171503 -198.171503 -198.171503 Force two-norm initial, final = 5.51019e-07 7.14286e-09 Force max component initial, final = 4.68377e-07 1.6797e-09 Final line search alpha, max atom move = 1 1.6797e-09 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42199 | 0.42199 | 0.42199 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Other | | 0.02469 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213873 -198.1715 -198.1715 2.7864252e-05 0.00014588377 1.6837838e-05 -7.9128848e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213873 -198.1715 -198.1715 2.7864252e-05 0.00014588377 1.6837838e-05 -7.9128848e-05 -198.1715 0 213900 -198.1715 -198.1715 3.2680951e-05 3.3970434e-05 3.1501097e-05 3.2571322e-05 -198.1715 0 213941 -198.1715 -198.1715 6.6868488e-09 3.3818881e-08 -2.944411e-08 1.5685775e-08 -198.1715 0 Loop time of 1.12739 on 1 procs for 68 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502971 -198.171502971 -198.171502971 Force two-norm initial, final = 5.50475e-07 3.95329e-09 Force max component initial, final = 4.68108e-07 1.0656e-09 Final line search alpha, max atom move = 0.5 5.32802e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033658 | 0.0033658 | 0.0033658 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Other | | 0.04728 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 213941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213941 -198.1715 -198.1715 2.7847201e-05 0.00014607149 1.6860467e-05 -7.9390348e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213941 -198.1715 -198.1715 2.7847201e-05 0.00014607149 1.6860467e-05 -7.9390348e-05 -198.1715 0 214000 -198.1715 -198.1715 4.546196e-09 3.6015741e-08 -2.4351651e-08 1.9744984e-09 -198.1715 0 214100 -198.1715 -198.1715 1.245083e-09 5.2994552e-09 2.0941317e-09 -3.6583378e-09 -198.1715 0 214164 -198.1715 -198.1715 1.1151877e-10 6.46253e-10 1.567513e-10 -4.6844797e-10 -198.1715 0 Loop time of 3.67615 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502943 -198.171502943 -198.171502943 Force two-norm initial, final = 5.5133e-07 3.80314e-12 Force max component initial, final = 4.6871e-07 2.07368e-12 Final line search alpha, max atom move = 1 2.07368e-12 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4342 | 3.4342 | 3.4342 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 0.75 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.2139 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214164 -198.1715 -198.1715 2.783652e-05 0.00014607222 1.6869059e-05 -7.9431715e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214164 -198.1715 -198.1715 2.783652e-05 0.00014607222 1.6869059e-05 -7.9431715e-05 -198.1715 0 214200 -198.1715 -198.1715 -3.5221377e-07 -1.8732566e-05 1.3128629e-05 4.5472955e-06 -198.1715 0 214300 -198.1715 -198.1715 2.8843007e-10 1.5649605e-08 -3.5174054e-08 2.0389739e-08 -198.1715 0 214400 -198.1715 -198.1715 -5.2039611e-10 4.6229794e-10 -9.3987633e-11 -1.9294986e-09 -198.1715 0 214422 -198.1715 -198.1715 -2.4297899e-10 -2.948735e-10 1.5553923e-10 -5.8960271e-10 -198.1715 0 Loop time of 4.23977 on 1 procs for 258 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502915 -198.171502915 -198.171502915 Force two-norm initial, final = 5.51396e-07 2.89956e-12 Force max component initial, final = 4.68713e-07 1.8919e-12 Final line search alpha, max atom move = 1 1.8919e-12 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9465 | 3.9465 | 3.9465 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069618 | 0.069618 | 0.069618 | 0.0 | 1.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.01 Other | | 0.2231 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214422 -198.1715 -198.1715 2.7832038e-05 0.00014610517 1.6848039e-05 -7.94571e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214422 -198.1715 -198.1715 2.7832038e-05 0.00014610517 1.6848039e-05 -7.94571e-05 -198.1715 0 214500 -198.1715 -198.1715 2.7502739e-09 6.671689e-07 5.7956785e-07 -1.2384859e-06 -198.1715 0 214550 -198.1715 -198.1715 -1.0845211e-08 -2.1513105e-08 -9.3170867e-10 -1.0090819e-08 -198.1715 0 Loop time of 2.11065 on 1 procs for 128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502887 -198.171502887 -198.171502887 Force two-norm initial, final = 5.51517e-07 7.73857e-11 Force max component initial, final = 4.68819e-07 6.90307e-11 Final line search alpha, max atom move = 1 6.90307e-11 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.954 | 1.954 | 1.954 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059145 | 0.059145 | 0.059145 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Other | | 0.09718 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214550 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214550 -198.1715 -198.1715 2.7817286e-05 0.00014611779 1.6825916e-05 -7.9491852e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214550 -198.1715 -198.1715 2.7817286e-05 0.00014611779 1.6825916e-05 -7.9491852e-05 -198.1715 0 214600 -198.1715 -198.1715 2.2294906e-06 2.2896385e-06 2.2530459e-06 2.1457873e-06 -198.1715 0 214625 -198.1715 -198.1715 5.2392982e-09 -1.22542e-07 1.9407636e-07 -5.5816466e-08 -198.1715 0 Loop time of 1.22568 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502858 -198.171502858 -198.171502858 Force two-norm initial, final = 5.51598e-07 2.0178e-09 Force max component initial, final = 4.68859e-07 6.22747e-10 Final line search alpha, max atom move = 0.5 3.11374e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 1.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Other | | 0.07261 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214625 -198.1715 -198.1715 2.7829219e-05 0.00014605062 1.6999903e-05 -7.9562866e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214625 -198.1715 -198.1715 2.7829219e-05 0.00014605062 1.6999903e-05 -7.9562866e-05 -198.1715 0 214700 -198.1715 -198.1715 -3.599336e-09 3.4415618e-08 1.2418908e-09 -4.6455517e-08 -198.1715 0 214800 -198.1715 -198.1715 6.4431548e-09 -5.2646097e-09 1.2582021e-08 1.2012053e-08 -198.1715 0 214900 -198.1715 -198.1715 1.0028474e-10 -7.8646025e-11 2.8729556e-10 9.2204677e-11 -198.1715 0 214967 -198.1715 -198.1715 -2.1939713e-10 1.1464297e-10 -1.6789128e-10 -6.0494307e-10 -198.1715 0 Loop time of 5.64602 on 1 procs for 342 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 = -198.17150283 -198.17150283 -198.17150283 Force two-norm initial, final = 5.51451e-07 2.15618e-12 Force max component initial, final = 4.68644e-07 1.94113e-12 Final line search alpha, max atom move = 1 1.94113e-12 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2048 | 5.2048 | 5.2048 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090303 | 0.090303 | 0.090303 | 0.0 | 1.60 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.01 Other | | 0.35 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 214967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214967 -198.1715 -198.1715 2.7819598e-05 0.0001462071 1.6784608e-05 -7.953292e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214967 -198.1715 -198.1715 2.7819598e-05 0.0001462071 1.6784608e-05 -7.953292e-05 -198.1715 0 215000 -198.1715 -198.1715 -5.2742228e-08 -5.8791389e-06 -4.8707534e-06 1.0591666e-05 -198.1715 0 215008 -198.1715 -198.1715 2.2643826e-07 1.9030177e-07 2.0722242e-07 2.8179061e-07 -198.1715 0 Loop time of 0.684583 on 1 procs for 41 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502802 -198.171502802 -198.171502802 Force two-norm initial, final = 5.5189e-07 5.2848e-09 Force max component initial, final = 4.69146e-07 1.56541e-09 Final line search alpha, max atom move = 0.5 7.82707e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65579 | 0.65579 | 0.65579 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.006272 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215008 -198.1715 -198.1715 2.8042123e-05 0.0001464312 1.6970977e-05 -7.9275804e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215008 -198.1715 -198.1715 2.8042123e-05 0.0001464312 1.6970977e-05 -7.9275804e-05 -198.1715 0 215100 -198.1715 -198.1715 -9.4755323e-10 -2.4195134e-11 6.9258655e-10 -3.5110511e-09 -198.1715 0 215135 -198.1715 -198.1715 -3.0260977e-09 -1.4004969e-09 -3.1622772e-08 2.3944976e-08 -198.1715 0 Loop time of 2.09812 on 1 procs for 127 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 = -198.171502774 -198.171502774 -198.171502774 Force two-norm initial, final = 5.52209e-07 1.29797e-10 Force max component initial, final = 4.69865e-07 1.0147e-10 Final line search alpha, max atom move = 1 1.0147e-10 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8759 | 1.8759 | 1.8759 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067538 | 0.067538 | 0.067538 | 0.0 | 3.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Other | | 0.1544 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215135 -198.1715 -198.1715 2.7808506e-05 0.00014627336 1.6711106e-05 -7.9558949e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215135 -198.1715 -198.1715 2.7808506e-05 0.00014627336 1.6711106e-05 -7.9558949e-05 -198.1715 0 215200 -198.1715 -198.1715 -4.5530683e-09 1.208346e-08 -9.4976263e-09 -1.6245038e-08 -198.1715 0 215201 -198.1715 -198.1715 -4.5530683e-09 1.208346e-08 -9.4976263e-09 -1.6245038e-08 -198.1715 0 Loop time of 1.08208 on 1 procs for 66 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502746 -198.171502746 -198.171502746 Force two-norm initial, final = 5.52087e-07 2.47594e-09 Force max component initial, final = 4.69358e-07 6.74365e-10 Final line search alpha, max atom move = 0.5 3.37183e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9871 | 0.9871 | 0.9871 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032411 | 0.0032411 | 0.0032411 | 0.0 | 0.30 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Other | | 0.09155 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215201 -198.1715 -198.1715 2.7802826e-05 0.00014632067 1.6712191e-05 -7.962438e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215201 -198.1715 -198.1715 2.7802826e-05 0.00014632067 1.6712191e-05 -7.962438e-05 -198.1715 0 215300 -198.1715 -198.1715 4.3249557e-06 6.5618577e-06 3.0299581e-06 3.3830514e-06 -198.1715 0 215400 -198.1715 -198.1715 1.5302308e-06 2.5908997e-06 4.5891497e-07 1.5408778e-06 -198.1715 0 215500 -198.1715 -198.1715 5.2293445e-07 -9.2644417e-07 -1.8508041e-07 2.6803279e-06 -198.1715 0 215551 -198.1715 -198.1715 -1.7512132e-06 -1.7262615e-06 -2.0196279e-06 -1.5077502e-06 -198.1715 0 Loop time of 5.75843 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502718 -198.171502718 -198.171502718 Force two-norm initial, final = 5.52315e-07 9.91235e-09 Force max component initial, final = 4.6951e-07 6.48053e-09 Final line search alpha, max atom move = 1 6.48053e-09 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2704 | 5.2704 | 5.2704 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 2.43 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.01 Other | | 0.3476 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215551 -198.1715 -198.1715 2.6052024e-05 0.00014461621 1.4681035e-05 -8.1141169e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215551 -198.1715 -198.1715 2.6052024e-05 0.00014461621 1.4681035e-05 -8.1141169e-05 -198.1715 0 215600 -198.1715 -198.1715 -1.489423e-06 1.2386698e-07 -3.2270496e-06 -1.3650865e-06 -198.1715 0 215700 -198.1715 -198.1715 -1.3768996e-08 -8.4614779e-09 -5.4824418e-09 -2.7363069e-08 -198.1715 0 215800 -198.1715 -198.1715 -4.3808442e-08 -1.9414669e-08 -2.4970763e-08 -8.7039894e-08 -198.1715 0 215900 -198.1715 -198.1715 8.0583408e-10 -8.3034787e-10 4.9856933e-10 2.7492808e-09 -198.1715 0 215938 -198.1715 -198.1715 -7.2207127e-11 1.7401289e-10 1.1533234e-10 -5.0596661e-10 -198.1715 0 Loop time of 6.35947 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150269 -198.17150269 -198.17150269 Force two-norm initial, final = 5.49388e-07 1.87223e-12 Force max component initial, final = 4.64041e-07 1.62353e-12 Final line search alpha, max atom move = 1 1.62353e-12 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.929 | 5.929 | 5.929 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096587 | 0.096587 | 0.096587 | 0.0 | 1.52 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.01 Other | | 0.3329 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 215938 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215938 -198.1715 -198.1715 2.7799008e-05 0.00014637653 1.6679686e-05 -7.9659187e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215938 -198.1715 -198.1715 2.7799008e-05 0.00014637653 1.6679686e-05 -7.9659187e-05 -198.1715 0 216000 -198.1715 -198.1715 4.2474747e-09 -3.703303e-08 -5.0543736e-08 1.0031919e-07 -198.1715 0 216012 -198.1715 -198.1715 3.5889562e-08 2.0631436e-08 4.8425915e-08 3.8611335e-08 -198.1715 0 Loop time of 1.22466 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502661 -198.171502661 -198.171502661 Force two-norm initial, final = 5.52509e-07 1.45172e-09 Force max component initial, final = 4.69689e-07 3.60868e-10 Final line search alpha, max atom move = 0.5 1.80434e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040396 | 0.040396 | 0.040396 | 0.0 | 3.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Other | | 0.01133 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216012 -198.1715 -198.1715 2.7830798e-05 0.00014643076 1.6706965e-05 -7.9645326e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216012 -198.1715 -198.1715 2.7830798e-05 0.00014643076 1.6706965e-05 -7.9645326e-05 -198.1715 0 216100 -198.1715 -198.1715 -1.5036835e-09 1.2508088e-09 -1.2419218e-08 6.6573588e-09 -198.1715 0 216107 -198.1715 -198.1715 3.4405286e-10 4.4659652e-10 -8.9165099e-10 1.4772131e-09 -198.1715 0 Loop time of 1.55095 on 1 procs for 95 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502633 -198.171502633 -198.171502633 Force two-norm initial, final = 5.52615e-07 5.03317e-11 Force max component initial, final = 4.69863e-07 9.79414e-12 Final line search alpha, max atom move = 0.5 4.89707e-12 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.409 | 1.409 | 1.409 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065824 | 0.065824 | 0.065824 | 0.0 | 4.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Other | | 0.07588 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216107 -198.1715 -198.1715 2.7791141e-05 0.00014644448 1.6636671e-05 -7.9707731e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216107 -198.1715 -198.1715 2.7791141e-05 0.00014644448 1.6636671e-05 -7.9707731e-05 -198.1715 0 216200 -198.1715 -198.1715 -2.8158154e-10 -1.063643e-09 -3.3712319e-09 3.5901303e-09 -198.1715 0 216300 -198.1715 -198.1715 9.1955243e-09 2.0590278e-08 -3.287276e-09 1.0283571e-08 -198.1715 0 216353 -198.1715 -198.1715 -8.8140394e-09 1.6853906e-09 -1.4571849e-08 -1.355566e-08 -198.1715 0 Loop time of 4.04564 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502605 -198.171502605 -198.171502605 Force two-norm initial, final = 5.52756e-07 6.642e-11 Force max component initial, final = 4.69907e-07 4.67578e-11 Final line search alpha, max atom move = 1 4.67578e-11 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7664 | 3.7664 | 3.7664 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 2.82 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.01 Other | | 0.1644 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216353 -198.1715 -198.1715 2.7777818e-05 0.00014647954 1.6601975e-05 -7.9748061e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216353 -198.1715 -198.1715 2.7777818e-05 0.00014647954 1.6601975e-05 -7.9748061e-05 -198.1715 0 216400 -198.1715 -198.1715 5.528522e-07 -1.0017941e-06 2.1375538e-06 5.2279687e-07 -198.1715 0 216500 -198.1715 -198.1715 5.7497445e-09 -1.0632359e-10 8.6611876e-09 8.6943696e-09 -198.1715 0 216529 -198.1715 -198.1715 -5.2138881e-10 1.6502186e-09 1.3384096e-10 -3.348226e-09 -198.1715 0 Loop time of 2.89118 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502577 -198.171502577 -198.171502577 Force two-norm initial, final = 5.529e-07 1.43344e-11 Force max component initial, final = 4.7002e-07 1.07437e-11 Final line search alpha, max atom move = 1 1.07437e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6634 | 2.6634 | 2.6634 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045398 | 0.045398 | 0.045398 | 0.0 | 1.57 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Other | | 0.182 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216529 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216529 -198.1715 -198.1715 2.7781962e-05 0.00014651339 1.6595587e-05 -7.9763088e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216529 -198.1715 -198.1715 2.7781962e-05 0.00014651339 1.6595587e-05 -7.9763088e-05 -198.1715 0 216600 -198.1715 -198.1715 -4.4629258e-08 1.8037532e-07 7.209396e-08 -3.8635705e-07 -198.1715 0 216604 -198.1715 -198.1715 3.5040761e-09 1.8154121e-08 -5.7268674e-09 -1.9150256e-09 -198.1715 0 Loop time of 1.23095 on 1 procs for 75 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502549 -198.171502549 -198.171502549 Force two-norm initial, final = 5.53013e-07 1.88968e-09 Force max component initial, final = 4.70128e-07 6.08408e-10 Final line search alpha, max atom move = 0.5 3.04204e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 1.96 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Other | | 0.1134 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216604 -198.1715 -198.1715 2.7781844e-05 0.00014656373 1.6568714e-05 -7.9786908e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216604 -198.1715 -198.1715 2.7781844e-05 0.00014656373 1.6568714e-05 -7.9786908e-05 -198.1715 0 216700 -198.1715 -198.1715 -2.8289658e-09 -6.8376396e-09 -1.1506884e-09 -4.9856924e-10 -198.1715 0 216800 -198.1715 -198.1715 -1.3965516e-10 -3.9183377e-10 -7.1715334e-10 6.9002165e-10 -198.1715 0 216900 -198.1715 -198.1715 -4.1349248e-09 -4.4813333e-11 -5.7161134e-09 -6.6438476e-09 -198.1715 0 216960 -198.1715 -198.1715 1.7536022e-10 4.9083847e-10 3.7291874e-11 -2.049688e-12 -198.1715 0 Loop time of 5.81681 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502521 -198.171502521 -198.171502521 Force two-norm initial, final = 5.53272e-07 1.96592e-12 Force max component initial, final = 4.7029e-07 1.57499e-12 Final line search alpha, max atom move = 1 1.57499e-12 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3972 | 5.3972 | 5.3972 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090981 | 0.090981 | 0.090981 | 0.0 | 1.56 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.01 Other | | 0.3278 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 216960 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216960 -198.1715 -198.1715 2.777438e-05 0.00014657994 1.6553474e-05 -7.9810279e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216960 -198.1715 -198.1715 2.777438e-05 0.00014657994 1.6553474e-05 -7.9810279e-05 -198.1715 0 217000 -198.1715 -198.1715 1.603866e-09 -4.1167167e-07 -3.1911131e-07 7.3559459e-07 -198.1715 0 217100 -198.1715 -198.1715 -2.5827878e-09 -2.9305454e-09 -5.1159716e-09 2.9815367e-10 -198.1715 0 217200 -198.1715 -198.1715 2.518816e-09 3.5005732e-09 1.0502826e-09 3.0055922e-09 -198.1715 0 217274 -198.1715 -198.1715 1.3269873e-10 -1.5041846e-10 2.0207136e-10 3.4644329e-10 -198.1715 0 Loop time of 5.14673 on 1 procs for 314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502493 -198.171502493 -198.171502493 Force two-norm initial, final = 5.53253e-07 1.93205e-12 Force max component initial, final = 4.70342e-07 1.11166e-12 Final line search alpha, max atom move = 1 1.11166e-12 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7437 | 4.7437 | 4.7437 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072617 | 0.072617 | 0.072617 | 0.0 | 1.41 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.3296 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 217274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217274 -198.1715 -198.1715 2.7770187e-05 0.00014661321 1.6532542e-05 -7.9835192e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217274 -198.1715 -198.1715 2.7770187e-05 0.00014661321 1.6532542e-05 -7.9835192e-05 -198.1715 0 217300 -198.1715 -198.1715 -7.9922942e-09 -2.4391749e-07 2.228257e-07 -2.8850916e-09 -198.1715 0 217400 -198.1715 -198.1715 4.2337276e-09 -1.7296922e-09 1.0714046e-08 3.7168287e-09 -198.1715 0 217496 -198.1715 -198.1715 2.5894842e-09 2.9882906e-09 7.9830993e-10 3.9818521e-09 -198.1715 0 Loop time of 3.62053 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502465 -198.171502465 -198.171502465 Force two-norm initial, final = 5.53375e-07 1.71391e-11 Force max component initial, final = 4.70449e-07 1.27769e-11 Final line search alpha, max atom move = 1 1.27769e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3839 | 3.3839 | 3.3839 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047596 | 0.047596 | 0.047596 | 0.0 | 1.31 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.01 Other | | 0.1885 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 217496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217496 -198.1715 -198.1715 2.7768499e-05 0.00014665015 1.6512149e-05 -7.98568e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217496 -198.1715 -198.1715 2.7768499e-05 0.00014665015 1.6512149e-05 -7.98568e-05 -198.1715 0 217500 -198.1715 -198.1715 1.8379083e-09 4.8443375e-08 -8.513579e-08 4.220614e-08 -198.1715 0 217600 -198.1715 -198.1715 1.2981156e-06 1.1292425e-06 6.4150728e-09 2.7586892e-06 -198.1715 0 217668 -198.1715 -198.1715 1.0278745e-06 2.7885169e-07 7.4541404e-07 2.0593578e-06 -198.1715 0 Loop time of 2.81932 on 1 procs for 172 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 = -198.171502437 -198.171502437 -198.171502437 Force two-norm initial, final = 5.53502e-07 7.13786e-09 Force max component initial, final = 4.70567e-07 6.60802e-09 Final line search alpha, max atom move = 1 6.60802e-09 Iterations, force evaluations = 172 343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7025 | 2.7025 | 2.7025 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049341 | 0.049341 | 0.049341 | 0.0 | 1.75 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Other | | 0.06703 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 217668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217668 -198.1715 -198.1715 2.8789615e-05 0.00014695988 1.7235717e-05 -7.7826754e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217668 -198.1715 -198.1715 2.8789615e-05 0.00014695988 1.7235717e-05 -7.7826754e-05 -198.1715 0 217700 -198.1715 -198.1715 -5.6210415e-09 3.3106776e-07 1.8230871e-08 -3.6616176e-07 -198.1715 0 217800 -198.1715 -198.1715 1.1764002e-07 6.7136047e-08 -2.3428937e-08 3.0921296e-07 -198.1715 0 217900 -198.1715 -198.1715 4.5294879e-08 -2.1192638e-08 9.5314829e-08 6.1762445e-08 -198.1715 0 218000 -198.1715 -198.1715 1.3012488e-08 4.343172e-09 -9.5004558e-09 4.4194747e-08 -198.1715 0 218099 -198.1715 -198.1715 1.1999096e-09 -3.937766e-10 4.9810883e-09 -9.8758277e-10 -198.1715 0 Loop time of 7.03813 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502409 -198.171502409 -198.171502409 Force two-norm initial, final = 5.51587e-07 1.65886e-11 Force max component initial, final = 4.71561e-07 1.59832e-11 Final line search alpha, max atom move = 1 1.59832e-11 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5458 | 6.5458 | 6.5458 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 1.46 Output | 0.02051 | 0.02051 | 0.02051 | 0.0 | 0.29 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.01 Other | | 0.3681 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218099 -198.1715 -198.1715 2.775881e-05 0.00014671453 1.6474272e-05 -7.9912368e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218099 -198.1715 -198.1715 2.775881e-05 0.00014671453 1.6474272e-05 -7.9912368e-05 -198.1715 0 218100 -198.1715 -198.1715 -2.3251265e-05 -1.4653578e-05 -3.9858122e-05 -1.5242094e-05 -198.1715 0 218200 -198.1715 -198.1715 6.8427422e-10 -1.5879293e-08 1.5907835e-08 2.0242813e-09 -198.1715 0 218286 -198.1715 -198.1715 9.3679531e-10 1.2024599e-09 6.6713098e-10 9.4079501e-10 -198.1715 0 Loop time of 3.08305 on 1 procs for 187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502381 -198.171502381 -198.171502381 Force two-norm initial, final = 5.5375e-07 7.05438e-12 Force max component initial, final = 4.70774e-07 3.85842e-12 Final line search alpha, max atom move = 1 3.85842e-12 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8568 | 2.8568 | 2.8568 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050111 | 0.050111 | 0.050111 | 0.0 | 1.63 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Other | | 0.1757 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218286 -198.1715 -198.1715 2.7754416e-05 0.00014674998 1.644893e-05 -7.9935664e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218286 -198.1715 -198.1715 2.7754416e-05 0.00014674998 1.644893e-05 -7.9935664e-05 -198.1715 0 218300 -198.1715 -198.1715 -7.8572616e-08 -2.4307121e-05 3.5684058e-05 -1.1612655e-05 -198.1715 0 218326 -198.1715 -198.1715 3.4035648e-07 3.5682566e-07 3.4027611e-07 3.2396766e-07 -198.1715 0 Loop time of 0.659716 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502353 -198.171502353 -198.171502353 Force two-norm initial, final = 5.53874e-07 5.46579e-09 Force max component initial, final = 4.70888e-07 1.59956e-09 Final line search alpha, max atom move = 0.5 7.99779e-10 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61076 | 0.61076 | 0.61076 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Other | | 0.0469 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218326 -198.1715 -198.1715 2.808966e-05 0.00014713946 1.6767473e-05 -7.9637949e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218326 -198.1715 -198.1715 2.808966e-05 0.00014713946 1.6767473e-05 -7.9637949e-05 -198.1715 0 218400 -198.1715 -198.1715 -1.5542176e-08 -8.1668783e-09 -2.4203491e-08 -1.4256157e-08 -198.1715 0 218401 -198.1715 -198.1715 -1.5542176e-08 -8.1668783e-09 -2.4203491e-08 -1.4256157e-08 -198.1715 0 Loop time of 1.22449 on 1 procs for 75 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502325 -198.171502325 -198.171502325 Force two-norm initial, final = 5.54615e-07 2.55832e-09 Force max component initial, final = 4.72137e-07 7.297e-10 Final line search alpha, max atom move = 0.5 3.6485e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Other | | 0.08872 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218401 -198.1715 -198.1715 2.7729626e-05 0.00014680833 1.638196e-05 -8.0001412e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218401 -198.1715 -198.1715 2.7729626e-05 0.00014680833 1.638196e-05 -8.0001412e-05 -198.1715 0 218474 -198.1715 -198.1715 -1.9649033e-07 -1.9979645e-07 -2.0425608e-07 -1.8541846e-07 -198.1715 0 Loop time of 1.17591 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502297 -198.171502297 -198.171502297 Force two-norm initial, final = 5.54269e-07 1.89422e-09 Force max component initial, final = 4.71075e-07 6.55412e-10 Final line search alpha, max atom move = 0.5 3.27706e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Other | | 0.01102 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218474 -198.1715 -198.1715 2.7544564e-05 0.00014665058 1.6180908e-05 -8.0197796e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218474 -198.1715 -198.1715 2.7544564e-05 0.00014665058 1.6180908e-05 -8.0197796e-05 -198.1715 0 218500 -198.1715 -198.1715 -8.3732206e-08 6.7912583e-06 -6.5551908e-06 -4.8726411e-07 -198.1715 0 218551 -198.1715 -198.1715 4.3146326e-07 2.40472e-07 5.7730081e-07 4.7661697e-07 -198.1715 0 Loop time of 1.22733 on 1 procs for 77 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502269 -198.171502269 -198.171502269 Force two-norm initial, final = 5.53908e-07 4.12896e-09 Force max component initial, final = 4.70569e-07 1.85243e-09 Final line search alpha, max atom move = 1 1.85243e-09 Iterations, force evaluations = 77 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1914 | 1.1914 | 1.1914 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037622 | 0.0037622 | 0.0037622 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Other | | 0.03198 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218551 -198.1715 -198.1715 2.8168338e-05 0.00014712467 1.694139e-05 -7.9561045e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218551 -198.1715 -198.1715 2.8168338e-05 0.00014712467 1.694139e-05 -7.9561045e-05 -198.1715 0 218600 -198.1715 -198.1715 2.0472757e-06 2.0389496e-06 2.0622514e-06 2.040626e-06 -198.1715 0 218616 -198.1715 -198.1715 -1.4140993e-09 -9.5167018e-08 -7.3915103e-08 1.6483982e-07 -198.1715 0 Loop time of 1.05804 on 1 procs for 65 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502241 -198.171502241 -198.171502241 Force two-norm initial, final = 5.54547e-07 2.02746e-09 Force max component initial, final = 4.7209e-07 5.65874e-10 Final line search alpha, max atom move = 0.5 2.82937e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96335 | 0.96335 | 0.96335 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043892 | 0.043892 | 0.043892 | 0.0 | 4.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Other | | 0.05064 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218616 -198.1715 -198.1715 2.7731318e-05 0.00014682291 1.6269153e-05 -7.9898106e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218616 -198.1715 -198.1715 2.7731318e-05 0.00014682291 1.6269153e-05 -7.9898106e-05 -198.1715 0 218700 -198.1715 -198.1715 8.5751333e-07 -3.5728278e-07 1.9505815e-07 2.7347646e-06 -198.1715 0 218753 -198.1715 -198.1715 1.4974164e-07 1.6468719e-07 8.5946535e-08 1.9859119e-07 -198.1715 0 Loop time of 2.21372 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502213 -198.171502213 -198.171502213 Force two-norm initial, final = 5.5397e-07 8.84431e-10 Force max component initial, final = 4.71122e-07 6.37234e-10 Final line search alpha, max atom move = 1 6.37234e-10 Iterations, force evaluations = 137 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9618 | 1.9618 | 1.9618 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067807 | 0.067807 | 0.067807 | 0.0 | 3.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Other | | 0.1838 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218753 -198.1715 -198.1715 2.7878336e-05 0.00014711659 1.6408005e-05 -7.9889585e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218753 -198.1715 -198.1715 2.7878336e-05 0.00014711659 1.6408005e-05 -7.9889585e-05 -198.1715 0 218796 -198.1715 -198.1715 2.1656376e-08 1.4726164e-07 -1.6362093e-07 8.1328419e-08 -198.1715 0 Loop time of 0.703369 on 1 procs for 43 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502185 -198.171502185 -198.171502185 Force two-norm initial, final = 5.54809e-07 5.13622e-09 Force max component initial, final = 4.72064e-07 1.57654e-09 Final line search alpha, max atom move = 0.5 7.8827e-10 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64158 | 0.64158 | 0.64158 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Other | | 0.05951 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218796 -198.1715 -198.1715 2.7746085e-05 0.00014713303 1.6137374e-05 -8.0032149e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218796 -198.1715 -198.1715 2.7746085e-05 0.00014713303 1.6137374e-05 -8.0032149e-05 -198.1715 0 218800 -198.1715 -198.1715 8.4785492e-09 5.7365964e-08 -7.8702422e-08 4.6772106e-08 -198.1715 0 218900 -198.1715 -198.1715 1.1330454e-08 8.3290103e-09 5.9489849e-09 1.9713366e-08 -198.1715 0 218976 -198.1715 -198.1715 3.3731936e-09 1.3119971e-09 9.7194475e-10 7.8356389e-09 -198.1715 0 Loop time of 2.96431 on 1 procs for 180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502157 -198.171502157 -198.171502157 Force two-norm initial, final = 5.54994e-07 2.73251e-11 Force max component initial, final = 4.72117e-07 2.51428e-11 Final line search alpha, max atom move = 1 2.51428e-11 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7804 | 2.7804 | 2.7804 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089488 | 0.0089488 | 0.0089488 | 0.0 | 0.30 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Other | | 0.1745 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 218976 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218976 -198.1715 -198.1715 2.772367e-05 0.00014702099 1.6280968e-05 -8.0130943e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218976 -198.1715 -198.1715 2.772367e-05 0.00014702099 1.6280968e-05 -8.0130943e-05 -198.1715 0 219000 -198.1715 -198.1715 1.004529e-06 1.0124669e-06 1.1202744e-06 8.8084563e-07 -198.1715 0 219100 -198.1715 -198.1715 -4.0905009e-08 -1.0045708e-07 1.5493668e-08 -3.7751618e-08 -198.1715 0 219144 -198.1715 -198.1715 1.0439234e-08 -3.5584526e-09 4.4268525e-09 3.0449301e-08 -198.1715 0 Loop time of 2.77759 on 1 procs for 168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502129 -198.171502129 -198.171502129 Force two-norm initial, final = 5.54857e-07 1.14671e-10 Force max component initial, final = 4.71757e-07 9.77049e-11 Final line search alpha, max atom move = 1 9.77049e-11 Iterations, force evaluations = 168 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5801 | 2.5801 | 2.5801 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089795 | 0.089795 | 0.089795 | 0.0 | 3.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.75 Other | | 0.08687 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219144 -198.1715 -198.1715 2.7726591e-05 0.00014705 1.6263381e-05 -8.0133609e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219144 -198.1715 -198.1715 2.7726591e-05 0.00014705 1.6263381e-05 -8.0133609e-05 -198.1715 0 219161 -198.1715 -198.1715 -6.2895665e-08 3.4453699e-06 3.8946168e-06 -7.5286738e-06 -198.1715 0 Loop time of 0.284925 on 1 procs for 17 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502101 -198.171502101 -198.171502101 Force two-norm initial, final = 5.54931e-07 3.11616e-08 Force max component initial, final = 4.7185e-07 2.41578e-08 Final line search alpha, max atom move = 1 2.41578e-08 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Other | | 0.002681 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219161 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219161 -198.1715 -198.1715 2.7649066e-05 0.00015053269 2.0132528e-05 -8.771802e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219161 -198.1715 -198.1715 2.7649066e-05 0.00015053269 2.0132528e-05 -8.771802e-05 -198.1715 0 219200 -198.1715 -198.1715 9.4048775e-07 1.4266297e-07 3.0395555e-07 2.3748447e-06 -198.1715 0 219218 -198.1715 -198.1715 2.5199677e-06 3.6034917e-06 3.4214949e-06 5.3491638e-07 -198.1715 0 Loop time of 0.918417 on 1 procs for 57 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502073 -198.171502073 -198.171502073 Force two-norm initial, final = 5.77309e-07 1.73093e-08 Force max component initial, final = 4.83026e-07 1.15628e-08 Final line search alpha, max atom move = 1 1.15628e-08 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84963 | 0.84963 | 0.84963 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 2.08 Output | 0.020403 | 0.020403 | 0.020403 | 0.0 | 2.22 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Other | | 0.02918 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219218 -198.1715 -198.1715 3.0227843e-05 0.00015072475 1.9638416e-05 -7.9679634e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219218 -198.1715 -198.1715 3.0227843e-05 0.00015072475 1.9638416e-05 -7.9679634e-05 -198.1715 0 219300 -198.1715 -198.1715 2.3059444e-09 -4.2530673e-08 -3.9711216e-08 8.9159723e-08 -198.1715 0 219400 -198.1715 -198.1715 7.5851656e-10 1.8776266e-09 6.1542513e-10 -2.17502e-10 -198.1715 0 219453 -198.1715 -198.1715 4.0569715e-10 -8.122856e-11 9.9458369e-10 3.0373631e-10 -198.1715 0 Loop time of 3.90675 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171502045 -198.171502045 -198.171502045 Force two-norm initial, final = 5.65492e-07 4.00158e-12 Force max component initial, final = 4.83642e-07 3.1914e-12 Final line search alpha, max atom move = 1 3.1914e-12 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5399 | 3.5399 | 3.5399 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052565 | 0.052565 | 0.052565 | 0.0 | 1.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Other | | 0.3138 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219453 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219453 -198.1715 -198.1715 2.7704091e-05 0.000147155 1.619683e-05 -8.0239557e-05 -198.1715 0 Loop time of 1.28746e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.287e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219453 -198.1715 -198.1715 2.7704091e-05 0.000147155 1.619683e-05 -8.0239557e-05 -198.1715 0 219500 -198.1715 -198.1715 8.0090165e-07 2.436455e-06 -9.7331062e-07 9.3956059e-07 -198.1715 0 219517 -198.1715 -198.1715 -1.2499992e-09 -1.545138e-08 -1.630241e-08 2.8003792e-08 -198.1715 0 Loop time of 1.05919 on 1 procs for 64 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171502018 -198.171502018 -198.171502018 Force two-norm initial, final = 5.55361e-07 2.48023e-09 Force max component initial, final = 4.72187e-07 6.74917e-10 Final line search alpha, max atom move = 0.5 3.37459e-10 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032248 | 0.0032248 | 0.0032248 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Other | | 0.04253 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219517 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219517 -198.1715 -198.1715 2.7698325e-05 0.00014717352 1.6158529e-05 -8.023707e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219517 -198.1715 -198.1715 2.7698325e-05 0.00014717352 1.6158529e-05 -8.023707e-05 -198.1715 0 219600 -198.1715 -198.1715 -1.4148295e-07 1.4835272e-07 1.7607093e-07 -7.4887252e-07 -198.1715 0 219636 -198.1715 -198.1715 8.7430132e-10 -8.2830082e-10 4.4366021e-09 -9.8539729e-10 -198.1715 0 Loop time of 1.97613 on 1 procs for 119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150199 -198.17150199 -198.17150199 Force two-norm initial, final = 5.554e-07 2.99156e-11 Force max component initial, final = 4.72247e-07 1.42361e-11 Final line search alpha, max atom move = 1 1.42361e-11 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8373 | 1.8373 | 1.8373 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046743 | 0.046743 | 0.046743 | 0.0 | 2.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Other | | 0.09177 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219636 -198.1715 -198.1715 2.7696274e-05 0.00014722194 1.6158228e-05 -8.0291351e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219636 -198.1715 -198.1715 2.7696274e-05 0.00014722194 1.6158228e-05 -8.0291351e-05 -198.1715 0 219700 -198.1715 -198.1715 -6.8986619e-08 5.9353426e-09 -1.3151848e-07 -8.1376723e-08 -198.1715 0 219800 -198.1715 -198.1715 6.3264336e-09 4.0518208e-09 8.0333574e-09 6.8941228e-09 -198.1715 0 219875 -198.1715 -198.1715 -9.0101109e-10 5.3239639e-10 -2.5592995e-10 -2.9794997e-09 -198.1715 0 Loop time of 3.92665 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501962 -198.171501962 -198.171501962 Force two-norm initial, final = 5.55609e-07 1.05474e-11 Force max component initial, final = 4.72402e-07 9.56054e-12 Final line search alpha, max atom move = 1 9.56054e-12 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6864 | 3.6864 | 3.6864 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048452 | 0.048452 | 0.048452 | 0.0 | 1.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.01 Other | | 0.1913 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219875 -198.1715 -198.1715 2.7690378e-05 0.0001472572 1.6132542e-05 -8.0318607e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219875 -198.1715 -198.1715 2.7690378e-05 0.0001472572 1.6132542e-05 -8.0318607e-05 -198.1715 0 219876 -198.1715 -198.1715 -2.323571e-05 -1.4653292e-05 -3.9952473e-05 -1.5101365e-05 -198.1715 0 Loop time of 0.0246201 on 1 procs for 1 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 = -198.171501934 -198.171501934 -198.171501934 Force two-norm initial, final = 5.5574e-07 1.93004e-07 Force max component initial, final = 4.72515e-07 1.28198e-07 Final line search alpha, max atom move = 1 1.28198e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024361 | 0.024361 | 0.024361 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0001855 | | | 0.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219876 -198.1715 -198.1715 4.4513995e-06 0.00013263719 -2.3840736e-05 -9.5442259e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219876 -198.1715 -198.1715 4.4513995e-06 0.00013263719 -2.3840736e-05 -9.5442259e-05 -198.1715 0 219884 -198.1715 -198.1715 -5.2866329e-07 -1.3499483e-06 -2.600173e-05 2.5765689e-05 -198.1715 0 Loop time of 0.142465 on 1 procs for 8 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 = -198.171501906 -198.171501906 -198.171501906 Force two-norm initial, final = 5.88424e-07 1.2498e-07 Force max component initial, final = 4.25603e-07 8.34337e-08 Final line search alpha, max atom move = 1 8.34337e-08 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12038 | 0.12038 | 0.12038 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.01 Other | | 0.02164 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219884 -198.1715 -198.1715 2.7154322e-05 0.00014597445 -9.9110112e-06 -5.4600475e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219884 -198.1715 -198.1715 2.7154322e-05 0.00014597445 -9.9110112e-06 -5.4600475e-05 -198.1715 0 219900 -198.1715 -198.1715 -8.0910806e-05 -8.2460096e-05 -7.9250644e-05 -8.1021677e-05 -198.1715 0 219924 -198.1715 -198.1715 -3.8739286e-07 -5.5655063e-07 -4.2515736e-07 -1.8047059e-07 -198.1715 0 Loop time of 0.680475 on 1 procs for 40 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501878 -198.171501878 -198.171501878 Force two-norm initial, final = 5.18972e-07 1.74206e-08 Force max component initial, final = 4.68399e-07 5.57784e-09 Final line search alpha, max atom move = 0.5 2.78892e-09 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61508 | 0.61508 | 0.61508 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Other | | 0.06333 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 219924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219924 -198.1715 -198.1715 2.7291424e-05 0.00014680169 1.5644508e-05 -8.0571923e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219924 -198.1715 -198.1715 2.7291424e-05 0.00014680169 1.5644508e-05 -8.0571923e-05 -198.1715 0 220000 -198.1715 -198.1715 -1.0335815e-06 -1.2417791e-06 -1.1770949e-06 -6.8187039e-07 -198.1715 0 220075 -198.1715 -198.1715 2.0668476e-09 1.9628203e-09 4.5209505e-09 -2.8322798e-10 -198.1715 0 Loop time of 2.47552 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 = -198.171501851 -198.171501851 -198.171501851 Force two-norm initial, final = 5.55018e-07 1.75143e-11 Force max component initial, final = 4.71054e-07 1.45067e-11 Final line search alpha, max atom move = 1 1.45067e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3101 | 2.3101 | 2.3101 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075047 | 0.0075047 | 0.0075047 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Other | | 0.1576 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220075 -198.1715 -198.1715 2.7676743e-05 0.00014739407 1.6053128e-05 -8.0416972e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220075 -198.1715 -198.1715 2.7676743e-05 0.00014739407 1.6053128e-05 -8.0416972e-05 -198.1715 0 220082 -198.1715 -198.1715 -1.4501e-05 -5.6442919e-05 5.1722411e-05 -3.8782492e-05 -198.1715 0 Loop time of 0.135381 on 1 procs for 7 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 = -198.171501823 -198.171501823 -198.171501823 Force two-norm initial, final = 5.56239e-07 2.76055e-07 Force max component initial, final = 4.72954e-07 1.81113e-07 Final line search alpha, max atom move = 1 1.81113e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13385 | 0.13385 | 0.13385 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.01 Other | | 0.001111 | | | 0.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220082 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220082 -198.1715 -198.1715 1.3169557e-05 9.0983075e-05 6.7750027e-05 -0.00011922443 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220082 -198.1715 -198.1715 1.3169557e-05 9.0983075e-05 6.7750027e-05 -0.00011922443 -198.1715 0 220100 -198.1715 -198.1715 -2.9205863e-08 2.0010514e-05 1.3350905e-05 -3.3449036e-05 -198.1715 0 220200 -198.1715 -198.1715 8.7519329e-08 7.7767372e-08 7.071134e-09 1.7771948e-07 -198.1715 0 220300 -198.1715 -198.1715 5.0442018e-10 7.345594e-10 1.0400822e-09 -2.6138101e-10 -198.1715 0 220354 -198.1715 -198.1715 2.2859223e-10 2.2853712e-10 -2.9806468e-11 4.8704605e-10 -198.1715 0 Loop time of 4.47723 on 1 procs for 272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501795 -198.171501795 -198.171501795 Force two-norm initial, final = 5.43748e-07 2.17025e-12 Force max component initial, final = 3.82564e-07 1.56282e-12 Final line search alpha, max atom move = 1 1.56282e-12 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1517 | 4.1517 | 4.1517 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070712 | 0.070712 | 0.070712 | 0.0 | 1.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.01 Other | | 0.2542 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220354 -198.1715 -198.1715 2.7666615e-05 0.00014746004 1.600653e-05 -8.0466725e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220354 -198.1715 -198.1715 2.7666615e-05 0.00014746004 1.600653e-05 -8.0466725e-05 -198.1715 0 220396 -198.1715 -198.1715 -6.231003e-07 1.3205301e-05 -1.5845509e-05 7.7090703e-07 -198.1715 0 Loop time of 0.704311 on 1 procs for 42 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501767 -198.171501767 -198.171501767 Force two-norm initial, final = 5.5648e-07 6.64598e-08 Force max component initial, final = 4.73166e-07 5.08447e-08 Final line search alpha, max atom move = 1 5.08447e-08 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65459 | 0.65459 | 0.65459 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Other | | 0.0475 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 220396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220396 -198.1715 -198.1715 2.7039139e-05 0.00016069897 1.4002742e-07 -7.9721582e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220396 -198.1715 -198.1715 2.7039139e-05 0.00016069897 1.4002742e-07 -7.9721582e-05 -198.1715 0 220400 -198.1715 -198.1715 1.0782383e-08 4.677184e-08 -5.8889953e-08 4.4465263e-08 -198.1715 0 220500 -198.1715 -198.1715 9.0915306e-07 -1.3194231e-06 6.6688594e-07 3.3799963e-06 -198.1715 0 220600 -198.1715 -198.1715 2.8832704e-07 1.239952e-06 -7.1570199e-07 3.4073106e-07 -198.1715 0 220700 -198.1715 -198.1715 -5.213517e-07 -7.560169e-07 -2.3971013e-07 -5.6832808e-07 -198.1715 0 220800 -198.1715 -198.1715 2.5830993e-07 1.5786354e-07 1.9392649e-07 4.2313978e-07 -198.1715 0 220900 -198.1715 -198.1715 -2.3389622e-08 -2.5199773e-08 -3.5191546e-08 -9.7775481e-09 -198.1715 0 221000 -198.1715 -198.1715 4.6928049e-09 4.5200814e-09 3.4379637e-09 6.1203695e-09 -198.1715 0 221100 -198.1715 -198.1715 -1.1530842e-10 -7.5922323e-10 -1.2726183e-08 1.3139481e-08 -198.1715 0 221200 -198.1715 -198.1715 1.5580409e-09 -5.914159e-10 -1.1557918e-09 6.4213303e-09 -198.1715 0 221223 -198.1715 -198.1715 -4.6816031e-10 -3.2199723e-10 -1.0958232e-09 1.3339469e-11 -198.1715 0 Loop time of 13.6708 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501739 -198.171501739 -198.171501739 Force two-norm initial, final = 5.89791e-07 4.27122e-12 Force max component initial, final = 5.15647e-07 3.51625e-12 Final line search alpha, max atom move = 1 3.51625e-12 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.701 | 12.701 | 12.701 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24063 | 0.24063 | 0.24063 | 0.0 | 1.76 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.01 Other | | 0.7276 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221223 -198.1715 -198.1715 2.7657613e-05 0.0001475272 1.5963438e-05 -8.0517804e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221223 -198.1715 -198.1715 2.7657613e-05 0.0001475272 1.5963438e-05 -8.0517804e-05 -198.1715 0 221300 -198.1715 -198.1715 -7.9574706e-08 -8.0000925e-08 -8.11181e-08 -7.7605093e-08 -198.1715 0 221334 -198.1715 -198.1715 1.0108197e-08 9.9936798e-09 9.8425031e-09 1.0488408e-08 -198.1715 0 Loop time of 1.83169 on 1 procs for 111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501712 -198.171501712 -198.171501712 Force two-norm initial, final = 5.56728e-07 5.65502e-11 Force max component initial, final = 4.73382e-07 3.36549e-11 Final line search alpha, max atom move = 1 3.36549e-11 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7192 | 1.7192 | 1.7192 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 1.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Other | | 0.09033 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221334 -198.1715 -198.1715 2.766404e-05 0.0001475714 1.5953291e-05 -8.0532568e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221334 -198.1715 -198.1715 2.766404e-05 0.0001475714 1.5953291e-05 -8.0532568e-05 -198.1715 0 221400 -198.1715 -198.1715 1.0715538e-07 2.1808035e-08 1.9772336e-07 1.0193475e-07 -198.1715 0 221500 -198.1715 -198.1715 6.9682977e-09 3.3522642e-09 7.6261991e-09 9.9264299e-09 -198.1715 0 221600 -198.1715 -198.1715 -1.2097558e-09 -1.234003e-09 -7.2723263e-10 -1.6680317e-09 -198.1715 0 221700 -198.1715 -198.1715 2.5702873e-09 -3.2956704e-09 5.8726841e-09 5.1338481e-09 -198.1715 0 221730 -198.1715 -198.1715 -4.8625407e-10 -2.9462481e-10 -6.8014799e-10 -4.839894e-10 -198.1715 0 Loop time of 6.46214 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501684 -198.171501684 -198.171501684 Force two-norm initial, final = 5.56868e-07 2.90261e-12 Force max component initial, final = 4.73523e-07 2.18244e-12 Final line search alpha, max atom move = 1 2.18244e-12 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9316 | 5.9316 | 5.9316 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11728 | 0.11728 | 0.11728 | 0.0 | 1.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.01 Other | | 0.4123 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221730 -198.1715 -198.1715 2.7649334e-05 0.00014759498 1.5921793e-05 -8.0568771e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221730 -198.1715 -198.1715 2.7649334e-05 0.00014759498 1.5921793e-05 -8.0568771e-05 -198.1715 0 221772 -198.1715 -198.1715 2.829735e-08 -2.1480191e-07 2.5006952e-07 4.962444e-08 -198.1715 0 Loop time of 0.686268 on 1 procs for 42 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501656 -198.171501656 -198.171501656 Force two-norm initial, final = 5.56977e-07 5.24353e-09 Force max component initial, final = 4.73599e-07 1.55881e-09 Final line search alpha, max atom move = 0.5 7.79404e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65704 | 0.65704 | 0.65704 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022581 | 0.022581 | 0.022581 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Other | | 0.006562 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 221772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221772 -198.1715 -198.1715 2.7673943e-05 0.00014741429 1.6151525e-05 -8.0543984e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221772 -198.1715 -198.1715 2.7673943e-05 0.00014741429 1.6151525e-05 -8.0543984e-05 -198.1715 0 221800 -198.1715 -198.1715 2.5356225e-05 3.2992138e-05 3.8769391e-05 4.3071468e-06 -198.1715 0 221900 -198.1715 -198.1715 1.8781223e-07 1.3787512e-07 1.5160779e-07 2.7395379e-07 -198.1715 0 222000 -198.1715 -198.1715 9.5035092e-09 -5.4741498e-08 1.7153551e-07 -8.8283483e-08 -198.1715 0 222100 -198.1715 -198.1715 1.0698836e-07 1.7968476e-07 1.0296255e-07 3.8317772e-08 -198.1715 0 222200 -198.1715 -198.1715 1.1889014e-08 -2.0905109e-08 6.9540686e-08 -1.2968534e-08 -198.1715 0 222276 -198.1715 -198.1715 -3.1298579e-09 -2.1932532e-09 4.2716063e-09 -1.1467927e-08 -198.1715 0 Loop time of 8.25145 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 = -198.171501628 -198.171501628 -198.171501628 Force two-norm initial, final = 5.56546e-07 4.15813e-11 Force max component initial, final = 4.73019e-07 3.6798e-11 Final line search alpha, max atom move = 1 3.6798e-11 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6179 | 7.6179 | 7.6179 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.176 | 0.176 | 0.176 | 0.0 | 2.13 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.4563 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222276 -198.1715 -198.1715 2.7638356e-05 0.00014766075 1.5884658e-05 -8.0630345e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222276 -198.1715 -198.1715 2.7638356e-05 0.00014766075 1.5884658e-05 -8.0630345e-05 -198.1715 0 222300 -198.1715 -198.1715 -5.3201322e-07 -5.5510369e-06 1.4615044e-05 -1.0660047e-05 -198.1715 0 222314 -198.1715 -198.1715 -9.9176209e-08 4.4424524e-07 -6.5473915e-08 -6.7629995e-07 -198.1715 0 Loop time of 0.632311 on 1 procs for 38 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501601 -198.171501601 -198.171501601 Force two-norm initial, final = 5.5724e-07 5.58483e-09 Force max component initial, final = 4.7381e-07 2.17009e-09 Final line search alpha, max atom move = 0.5 1.08505e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60817 | 0.60817 | 0.60817 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 2.88 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.00584 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222314 -198.1715 -198.1715 2.7538171e-05 0.00014814108 1.5793831e-05 -8.1320399e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222314 -198.1715 -198.1715 2.7538171e-05 0.00014814108 1.5793831e-05 -8.1320399e-05 -198.1715 0 222389 -198.1715 -198.1715 3.3870068e-08 -1.3376547e-07 -3.7005848e-06 3.9359605e-06 -198.1715 0 Loop time of 1.2411 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501573 -198.171501573 -198.171501573 Force two-norm initial, final = 5.59575e-07 1.74516e-08 Force max component initial, final = 4.75351e-07 1.26296e-08 Final line search alpha, max atom move = 1 1.26296e-08 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Other | | 0.06851 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222389 -198.1715 -198.1715 2.7667079e-05 0.00014759692 1.2137735e-05 -7.673342e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222389 -198.1715 -198.1715 2.7667079e-05 0.00014759692 1.2137735e-05 -7.673342e-05 -198.1715 0 222400 -198.1715 -198.1715 3.4200424e-06 3.4096902e-06 3.4212202e-06 3.429217e-06 -198.1715 0 222500 -198.1715 -198.1715 3.3291679e-09 9.785524e-10 4.6276329e-09 4.3813183e-09 -198.1715 0 222540 -198.1715 -198.1715 4.44685e-09 -1.064027e-08 -5.2555733e-09 2.9236393e-08 -198.1715 0 Loop time of 2.48297 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 = -198.171501545 -198.171501545 -198.171501545 Force two-norm initial, final = 5.50147e-07 1.01689e-10 Force max component initial, final = 4.73605e-07 9.3813e-11 Final line search alpha, max atom move = 1 9.3813e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2973 | 2.2973 | 2.2973 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064447 | 0.064447 | 0.064447 | 0.0 | 2.60 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Other | | 0.1209 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222540 -198.1715 -198.1715 2.7633492e-05 0.00014775389 1.5812033e-05 -8.0665452e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222540 -198.1715 -198.1715 2.7633492e-05 0.00014775389 1.5812033e-05 -8.0665452e-05 -198.1715 0 222600 -198.1715 -198.1715 -2.5502726e-07 -2.1909542e-07 -2.4978775e-07 -2.9619861e-07 -198.1715 0 222620 -198.1715 -198.1715 -1.5816508e-07 9.1816525e-07 -8.4457008e-07 -5.480904e-07 -198.1715 0 Loop time of 1.31497 on 1 procs for 80 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 = -198.171501518 -198.171501518 -198.171501518 Force two-norm initial, final = 5.57525e-07 5.11565e-09 Force max component initial, final = 4.74109e-07 2.94619e-09 Final line search alpha, max atom move = 1 2.94619e-09 Iterations, force evaluations = 80 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044586 | 0.044586 | 0.044586 | 0.0 | 3.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Other | | 0.05301 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222620 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222620 -198.1715 -198.1715 2.7466726e-05 0.00014871657 1.4951664e-05 -8.1268054e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222620 -198.1715 -198.1715 2.7466726e-05 0.00014871657 1.4951664e-05 -8.1268054e-05 -198.1715 0 222700 -198.1715 -198.1715 -2.2581105e-07 -6.7436009e-07 -3.3767272e-07 3.3459966e-07 -198.1715 0 222755 -198.1715 -198.1715 -6.4219937e-07 -2.1152077e-08 -1.0996438e-06 -8.0580219e-07 -198.1715 0 Loop time of 2.20596 on 1 procs for 135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150149 -198.17150149 -198.17150149 Force two-norm initial, final = 5.60836e-07 4.37778e-09 Force max component initial, final = 4.77198e-07 3.52851e-09 Final line search alpha, max atom move = 1 3.52851e-09 Iterations, force evaluations = 135 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0276 | 2.0276 | 2.0276 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027062 | 0.027062 | 0.027062 | 0.0 | 1.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Other | | 0.151 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222755 -198.1715 -198.1715 2.6978554e-05 0.00014781114 1.4675548e-05 -8.1551022e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222755 -198.1715 -198.1715 2.6978554e-05 0.00014781114 1.4675548e-05 -8.1551022e-05 -198.1715 0 222780 -198.1715 -198.1715 1.6152209e-08 -7.3018686e-08 8.4660207e-08 3.6815104e-08 -198.1715 0 Loop time of 0.422318 on 1 procs for 25 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 = -198.171501462 -198.171501462 -198.171501462 Force two-norm initial, final = 5.58692e-07 7.70778e-09 Force max component initial, final = 4.74293e-07 1.97469e-09 Final line search alpha, max atom move = 1 1.97469e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41719 | 0.41719 | 0.41719 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Other | | 0.003863 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222780 -198.1715 -198.1715 2.7632761e-05 0.0001477931 1.5838816e-05 -8.0733636e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222780 -198.1715 -198.1715 2.7632761e-05 0.0001477931 1.5838816e-05 -8.0733636e-05 -198.1715 0 222800 -198.1715 -198.1715 2.4981433e-05 2.6777794e-05 2.5513004e-05 2.2653501e-05 -198.1715 0 222829 -198.1715 -198.1715 -1.1639196e-07 5.4006561e-07 -7.9336676e-07 -9.5874736e-08 -198.1715 0 Loop time of 0.801516 on 1 procs for 49 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 = -198.171501435 -198.171501435 -198.171501435 Force two-norm initial, final = 5.578e-07 1.09212e-08 Force max component initial, final = 4.74235e-07 2.54574e-09 Final line search alpha, max atom move = 1 2.54574e-09 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77119 | 0.77119 | 0.77119 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Other | | 0.0278 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222829 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222829 -198.1715 -198.1715 2.7496081e-05 0.00014844003 1.4939816e-05 -8.08916e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222829 -198.1715 -198.1715 2.7496081e-05 0.00014844003 1.4939816e-05 -8.08916e-05 -198.1715 0 222900 -198.1715 -198.1715 -4.9861216e-08 -3.3480307e-07 3.8454708e-07 -1.9932766e-07 -198.1715 0 222904 -198.1715 -198.1715 4.0580829e-09 2.0321084e-08 7.9732189e-09 -1.6120054e-08 -198.1715 0 Loop time of 1.24421 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501407 -198.171501407 -198.171501407 Force two-norm initial, final = 5.59589e-07 2.75081e-10 Force max component initial, final = 4.76311e-07 6.52058e-11 Final line search alpha, max atom move = 0.5 3.26029e-11 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036876 | 0.0036876 | 0.0036876 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Other | | 0.09311 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 222904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222904 -198.1715 -198.1715 2.7612368e-05 0.00014795417 1.5720077e-05 -8.0837147e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222904 -198.1715 -198.1715 2.7612368e-05 0.00014795417 1.5720077e-05 -8.0837147e-05 -198.1715 0 223000 -198.1715 -198.1715 2.7280258e-09 2.548981e-08 -3.9247832e-11 -1.7266485e-08 -198.1715 0 223070 -198.1715 -198.1715 3.8579366e-09 8.8624783e-09 -2.3634647e-09 5.0747962e-09 -198.1715 0 Loop time of 2.72993 on 1 procs for 166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501379 -198.171501379 -198.171501379 Force two-norm initial, final = 5.58281e-07 4.23776e-11 Force max component initial, final = 4.74752e-07 2.84377e-11 Final line search alpha, max atom move = 1 2.84377e-11 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5533 | 2.5533 | 2.5533 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02851 | 0.02851 | 0.02851 | 0.0 | 1.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Other | | 0.1477 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223070 -198.1715 -198.1715 2.7608031e-05 0.00014797656 1.568874e-05 -8.0841209e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223070 -198.1715 -198.1715 2.7608031e-05 0.00014797656 1.568874e-05 -8.0841209e-05 -198.1715 0 223100 -198.1715 -198.1715 -7.7190971e-08 1.1917071e-06 1.0409945e-06 -2.4642745e-06 -198.1715 0 223200 -198.1715 -198.1715 2.8062847e-07 -1.970987e-06 1.7155312e-06 1.0973412e-06 -198.1715 0 223300 -198.1715 -198.1715 3.3291032e-07 -4.1922605e-07 8.8480336e-07 5.3315366e-07 -198.1715 0 223400 -198.1715 -198.1715 2.1635206e-07 5.4421163e-09 4.46948e-07 1.9666606e-07 -198.1715 0 223500 -198.1715 -198.1715 -4.4036051e-08 2.3213625e-07 4.8639361e-08 -4.1288376e-07 -198.1715 0 223600 -198.1715 -198.1715 8.7764463e-09 -1.3479329e-09 1.7455622e-08 1.022165e-08 -198.1715 0 223657 -198.1715 -198.1715 -1.0494147e-09 -1.7378864e-09 -1.2503904e-09 -1.5996732e-10 -198.1715 0 Loop time of 9.59381 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501352 -198.171501352 -198.171501352 Force two-norm initial, final = 5.58365e-07 7.49074e-12 Force max component initial, final = 4.74823e-07 5.57649e-12 Final line search alpha, max atom move = 1 5.57649e-12 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9163 | 8.9163 | 8.9163 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2118 | 0.2118 | 0.2118 | 0.0 | 2.21 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.01 Other | | 0.4643 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223657 -198.1715 -198.1715 2.7598999e-05 0.00014799988 1.5668822e-05 -8.0871706e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223657 -198.1715 -198.1715 2.7598999e-05 0.00014799988 1.5668822e-05 -8.0871706e-05 -198.1715 0 223698 -198.1715 -198.1715 -1.2445505e-06 -6.4621497e-07 -9.2366735e-07 -2.1637692e-06 -198.1715 0 Loop time of 0.684117 on 1 procs for 41 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501324 -198.171501324 -198.171501324 Force two-norm initial, final = 5.58467e-07 9.35717e-09 Force max component initial, final = 4.74898e-07 6.94305e-09 Final line search alpha, max atom move = 1 6.94305e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63888 | 0.63888 | 0.63888 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Other | | 0.04307 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223698 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223698 -198.1715 -198.1715 2.635133e-05 0.00014738924 1.4725319e-05 -8.3060568e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223698 -198.1715 -198.1715 2.635133e-05 0.00014738924 1.4725319e-05 -8.3060568e-05 -198.1715 0 223700 -198.1715 -198.1715 2.3328983e-05 8.1825255e-06 2.3992803e-05 3.7811619e-05 -198.1715 0 223781 -198.1715 -198.1715 -1.286353e-06 -1.4850506e-06 -1.218066e-06 -1.1559424e-06 -198.1715 0 Loop time of 1.36286 on 1 procs for 83 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501297 -198.171501297 -198.171501297 Force two-norm initial, final = 5.59869e-07 7.46532e-09 Force max component initial, final = 4.72939e-07 4.76519e-09 Final line search alpha, max atom move = 1 4.76519e-09 Iterations, force evaluations = 83 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2437 | 1.2437 | 1.2437 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004185 | 0.004185 | 0.004185 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Other | | 0.1147 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223781 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223781 -198.1715 -198.1715 2.6305393e-05 0.00014658425 1.4409905e-05 -8.2077976e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223781 -198.1715 -198.1715 2.6305393e-05 0.00014658425 1.4409905e-05 -8.2077976e-05 -198.1715 0 223791 -198.1715 -198.1715 -9.6440934e-08 -6.4376304e-08 -2.5140102e-07 2.6454527e-08 -198.1715 0 Loop time of 0.168268 on 1 procs for 10 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501269 -198.171501269 -198.171501269 Force two-norm initial, final = 5.56084e-07 1.72408e-08 Force max component initial, final = 4.70356e-07 6.57154e-09 Final line search alpha, max atom move = 1 6.57154e-09 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16611 | 0.16611 | 0.16611 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.01 Other | | 0.001619 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223791 -198.1715 -198.1715 2.7491159e-05 0.00014803875 1.5355593e-05 -8.0920867e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223791 -198.1715 -198.1715 2.7491159e-05 0.00014803875 1.5355593e-05 -8.0920867e-05 -198.1715 0 223800 -198.1715 -198.1715 -2.3948604e-08 1.6372667e-06 -1.2265641e-06 -4.8254838e-07 -198.1715 0 223890 -198.1715 -198.1715 -2.667637e-09 -3.7049297e-09 -2.014957e-09 -2.2830244e-09 -198.1715 0 Loop time of 1.64671 on 1 procs for 99 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501241 -198.171501241 -198.171501241 Force two-norm initial, final = 5.58837e-07 3.33311e-11 Force max component initial, final = 4.75023e-07 1.18883e-11 Final line search alpha, max atom move = 1 1.18883e-11 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 1.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Other | | 0.105 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 223890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223890 -198.1715 -198.1715 2.7580767e-05 0.00014813331 1.5583889e-05 -8.0974897e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223890 -198.1715 -198.1715 2.7580767e-05 0.00014813331 1.5583889e-05 -8.0974897e-05 -198.1715 0 223900 -198.1715 -198.1715 9.9674603e-08 9.6985579e-08 1.0603317e-07 9.6005056e-08 -198.1715 0 224000 -198.1715 -198.1715 -7.8027099e-09 -7.7454119e-09 -7.49816e-09 -8.1645578e-09 -198.1715 0 224085 -198.1715 -198.1715 6.3174391e-09 4.7952665e-09 1.3362622e-08 7.9442829e-10 -198.1715 0 Loop time of 3.22328 on 1 procs for 195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501214 -198.171501214 -198.171501214 Force two-norm initial, final = 5.58962e-07 4.79296e-11 Force max component initial, final = 4.75326e-07 4.28776e-11 Final line search alpha, max atom move = 1 4.28776e-11 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9671 | 2.9671 | 2.9671 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066829 | 0.066829 | 0.066829 | 0.0 | 2.07 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Other | | 0.1889 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224085 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224085 -198.1715 -198.1715 2.7585633e-05 0.00014817567 1.5578286e-05 -8.0997059e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224085 -198.1715 -198.1715 2.7585633e-05 0.00014817567 1.5578286e-05 -8.0997059e-05 -198.1715 0 224100 -198.1715 -198.1715 -2.004742e-05 -2.0502121e-05 -2.01695e-05 -1.947064e-05 -198.1715 0 224153 -198.1715 -198.1715 -5.2531315e-09 1.1067998e-07 -1.1518683e-07 -1.1252546e-08 -198.1715 0 Loop time of 1.10949 on 1 procs for 68 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501186 -198.171501186 -198.171501186 Force two-norm initial, final = 5.59111e-07 2.54055e-09 Force max component initial, final = 4.75462e-07 6.52226e-10 Final line search alpha, max atom move = 0.5 3.26113e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033226 | 0.0033226 | 0.0033226 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Other | | 0.09208 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224153 -198.1715 -198.1715 2.75699e-05 0.00014831537 1.5428661e-05 -8.1034337e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224153 -198.1715 -198.1715 2.75699e-05 0.00014831537 1.5428661e-05 -8.1034337e-05 -198.1715 0 224200 -198.1715 -198.1715 1.7408555e-07 -6.9402025e-06 -1.122088e-05 1.8683339e-05 -198.1715 0 224270 -198.1715 -198.1715 -1.5530182e-08 -1.0283679e-08 -2.6269443e-08 -1.0037425e-08 -198.1715 0 Loop time of 1.93338 on 1 procs for 117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501159 -198.171501159 -198.171501159 Force two-norm initial, final = 5.59497e-07 9.78893e-11 Force max component initial, final = 4.75911e-07 8.42927e-11 Final line search alpha, max atom move = 1 8.42927e-11 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7908 | 1.7908 | 1.7908 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042514 | 0.042514 | 0.042514 | 0.0 | 2.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Other | | 0.09981 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224270 -198.1715 -198.1715 2.7555481e-05 0.00014822832 1.5496541e-05 -8.1058423e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224270 -198.1715 -198.1715 2.7555481e-05 0.00014822832 1.5496541e-05 -8.1058423e-05 -198.1715 0 224300 -198.1715 -198.1715 1.0146596e-06 -9.9772459e-06 -7.9977879e-06 2.1019012e-05 -198.1715 0 224400 -198.1715 -198.1715 1.9539177e-08 1.6440685e-08 2.0961749e-08 2.1215098e-08 -198.1715 0 224500 -198.1715 -198.1715 -3.148125e-11 1.79218e-10 2.7268804e-10 -5.463498e-10 -198.1715 0 224507 -198.1715 -198.1715 -9.2214271e-11 -4.3356443e-10 3.3084347e-10 -1.7392186e-10 -198.1715 0 Loop time of 3.90651 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501131 -198.171501131 -198.171501131 Force two-norm initial, final = 5.59323e-07 2.20601e-12 Force max component initial, final = 4.75631e-07 1.39121e-12 Final line search alpha, max atom move = 1 1.39121e-12 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5275 | 3.5275 | 3.5275 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089229 | 0.089229 | 0.089229 | 0.0 | 2.28 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.01 Other | | 0.2892 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 224507 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224507 -198.1715 -198.1715 2.7566767e-05 0.00014827205 1.550211e-05 -8.1073859e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224507 -198.1715 -198.1715 2.7566767e-05 0.00014827205 1.550211e-05 -8.1073859e-05 -198.1715 0 224600 -198.1715 -198.1715 -1.5961266e-06 -2.0011226e-06 -1.092557e-06 -1.6947001e-06 -198.1715 0 224700 -198.1715 -198.1715 -2.4235786e-06 -2.6837734e-06 -1.5357735e-06 -3.051189e-06 -198.1715 0 224800 -198.1715 -198.1715 -1.1654313e-06 -2.7772148e-06 8.1903527e-07 -1.5381144e-06 -198.1715 0 224900 -198.1715 -198.1715 3.240689e-09 -4.886757e-08 1.064216e-08 4.7947477e-08 -198.1715 0 225000 -198.1715 -198.1715 2.6895513e-09 1.6193857e-08 7.7266946e-10 -8.8978729e-09 -198.1715 0 225037 -198.1715 -198.1715 -2.6557857e-09 -1.5157035e-09 -4.088422e-09 -2.3632317e-09 -198.1715 0 Loop time of 8.73367 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501104 -198.171501104 -198.171501104 Force two-norm initial, final = 5.59468e-07 1.64652e-11 Force max component initial, final = 4.75772e-07 1.31188e-11 Final line search alpha, max atom move = 1 1.31188e-11 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0369 | 8.0369 | 8.0369 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18107 | 0.18107 | 0.18107 | 0.0 | 2.07 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.01 Other | | 0.5144 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225037 -198.1715 -198.1715 2.7560051e-05 0.00014830479 1.5476664e-05 -8.1101299e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225037 -198.1715 -198.1715 2.7560051e-05 0.00014830479 1.5476664e-05 -8.1101299e-05 -198.1715 0 225100 -198.1715 -198.1715 8.4076292e-08 3.6917415e-06 2.8730045e-06 -6.3125171e-06 -198.1715 0 225166 -198.1715 -198.1715 2.1989461e-08 1.9737007e-08 2.3729289e-08 2.2502087e-08 -198.1715 0 Loop time of 2.13979 on 1 procs for 129 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501076 -198.171501076 -198.171501076 Force two-norm initial, final = 5.59591e-07 1.23335e-10 Force max component initial, final = 4.75877e-07 7.61419e-11 Final line search alpha, max atom move = 1 7.61419e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9703 | 1.9703 | 1.9703 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047215 | 0.047215 | 0.047215 | 0.0 | 2.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Other | | 0.122 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225166 -198.1715 -198.1715 2.7580538e-05 0.00014835982 1.5483464e-05 -8.1101673e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225166 -198.1715 -198.1715 2.7580538e-05 0.00014835982 1.5483464e-05 -8.1101673e-05 -198.1715 0 225200 -198.1715 -198.1715 4.7361786e-08 5.1535223e-06 -5.4421666e-06 4.3072965e-07 -198.1715 0 225300 -198.1715 -198.1715 -1.1226111e-07 -3.3165992e-07 6.6611549e-08 -7.1734952e-08 -198.1715 0 225400 -198.1715 -198.1715 -2.0081839e-08 6.7560334e-08 -5.1402306e-08 -7.6403545e-08 -198.1715 0 225500 -198.1715 -198.1715 3.5755495e-10 3.787599e-09 -4.4453255e-09 1.7303913e-09 -198.1715 0 225600 -198.1715 -198.1715 -5.6674626e-10 -4.3441637e-10 -1.3859656e-09 1.2014324e-10 -198.1715 0 225628 -198.1715 -198.1715 5.753525e-10 8.8879725e-10 5.9431937e-10 2.4294086e-10 -198.1715 0 Loop time of 7.60283 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171501049 -198.171501049 -198.171501049 Force two-norm initial, final = 5.59745e-07 3.63637e-12 Force max component initial, final = 4.76053e-07 2.85195e-12 Final line search alpha, max atom move = 1 2.85195e-12 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9574 | 6.9574 | 6.9574 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1939 | 0.1939 | 0.1939 | 0.0 | 2.55 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.4504 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225628 -198.1715 -198.1715 2.7554989e-05 0.00014837492 1.5439278e-05 -8.1149233e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225628 -198.1715 -198.1715 2.7554989e-05 0.00014837492 1.5439278e-05 -8.1149233e-05 -198.1715 0 225670 -198.1715 -198.1715 5.4479887e-08 1.323903e-07 1.1530849e-07 -8.4259128e-08 -198.1715 0 Loop time of 0.685421 on 1 procs for 42 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171501021 -198.171501021 -198.171501021 Force two-norm initial, final = 5.59845e-07 5.17199e-09 Force max component initial, final = 4.76102e-07 1.53127e-09 Final line search alpha, max atom move = 0.5 7.65636e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63599 | 0.63599 | 0.63599 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Other | | 0.04721 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225670 -198.1715 -198.1715 2.7604715e-05 0.00014854024 1.5532957e-05 -8.1259054e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225670 -198.1715 -198.1715 2.7604715e-05 0.00014854024 1.5532957e-05 -8.1259054e-05 -198.1715 0 225700 -198.1715 -198.1715 7.5637057e-07 -9.9534803e-07 2.6317255e-06 6.327342e-07 -198.1715 0 225800 -198.1715 -198.1715 1.4698642e-09 1.094122e-08 4.5314871e-10 -6.9847757e-09 -198.1715 0 225863 -198.1715 -198.1715 6.694749e-10 -5.365289e-09 9.988682e-09 -2.6149683e-09 -198.1715 0 Loop time of 3.1778 on 1 procs for 193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500994 -198.171500994 -198.171500994 Force two-norm initial, final = 5.60536e-07 3.74157e-11 Force max component initial, final = 4.76632e-07 3.20514e-11 Final line search alpha, max atom move = 1 3.20514e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8607 | 2.8607 | 2.8607 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091112 | 0.091112 | 0.091112 | 0.0 | 2.87 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Other | | 0.2256 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225863 -198.1715 -198.1715 2.7546785e-05 0.00014843638 1.5406601e-05 -8.1202623e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225863 -198.1715 -198.1715 2.7546785e-05 0.00014843638 1.5406601e-05 -8.1202623e-05 -198.1715 0 225900 -198.1715 -198.1715 -2.7435749e-06 3.7925624e-06 -9.562682e-06 -2.460605e-06 -198.1715 0 225938 -198.1715 -198.1715 -2.9001513e-07 -2.938654e-07 -3.0773499e-07 -2.68445e-07 -198.1715 0 Loop time of 1.22261 on 1 procs for 75 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 = -198.171500966 -198.171500966 -198.171500966 Force two-norm initial, final = 5.60084e-07 3.14771e-09 Force max component initial, final = 4.76299e-07 9.87452e-10 Final line search alpha, max atom move = 0.5 4.93726e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003705 | 0.003705 | 0.003705 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Other | | 0.089 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225938 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225938 -198.1715 -198.1715 2.7251947e-05 0.00014818173 1.5067879e-05 -8.1493768e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225938 -198.1715 -198.1715 2.7251947e-05 0.00014818173 1.5067879e-05 -8.1493768e-05 -198.1715 0 225974 -198.1715 -198.1715 -2.6928471e-06 -1.1394846e-05 3.4904683e-06 -1.7416321e-07 -198.1715 0 Loop time of 0.612335 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500939 -198.171500939 -198.171500939 Force two-norm initial, final = 5.59504e-07 3.85397e-08 Force max component initial, final = 4.75482e-07 3.65635e-08 Final line search alpha, max atom move = 1 3.65635e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56397 | 0.56397 | 0.56397 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Other | | 0.04643 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 225974 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225974 -198.1715 -198.1715 2.4844996e-05 0.0001371146 1.8845055e-05 -8.1424668e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225974 -198.1715 -198.1715 2.4844996e-05 0.0001371146 1.8845055e-05 -8.1424668e-05 -198.1715 0 226000 -198.1715 -198.1715 3.2770623e-08 -1.1165546e-06 1.4199175e-06 -2.0505108e-07 -198.1715 0 226100 -198.1715 -198.1715 4.8236204e-09 1.0267967e-08 1.6975231e-09 2.5053717e-09 -198.1715 0 226200 -198.1715 -198.1715 3.7543692e-09 -1.7659681e-09 2.584608e-09 1.0444468e-08 -198.1715 0 226300 -198.1715 -198.1715 -2.6878277e-10 -3.2333007e-10 3.3099917e-11 -5.1611816e-10 -198.1715 0 226320 -198.1715 -198.1715 6.2883468e-11 2.4108094e-10 2.6094905e-10 -3.1337959e-10 -198.1715 0 Loop time of 5.7022 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500911 -198.171500911 -198.171500911 Force two-norm initial, final = 5.31046e-07 1.9203e-12 Force max component initial, final = 4.3997e-07 1.00556e-12 Final line search alpha, max atom move = 1 1.00556e-12 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3251 | 5.3251 | 5.3251 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 2.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.01 Other | | 0.2571 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226320 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226320 -198.1715 -198.1715 2.7533774e-05 0.00014854359 1.5333828e-05 -8.1276093e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226320 -198.1715 -198.1715 2.7533774e-05 0.00014854359 1.5333828e-05 -8.1276093e-05 -198.1715 0 226321 -198.1715 -198.1715 -2.3199884e-05 -1.4651464e-05 -4.0174411e-05 -1.4773778e-05 -198.1715 0 Loop time of 0.024667 on 1 procs for 1 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 = -198.171500884 -198.171500884 -198.171500884 Force two-norm initial, final = 5.60468e-07 1.93271e-07 Force max component initial, final = 4.76643e-07 1.28911e-07 Final line search alpha, max atom move = 1 1.28911e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024367 | 0.024367 | 0.024367 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0002003 | | | 0.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226321 -198.1715 -198.1715 4.3296419e-06 0.0001339257 -2.4861899e-05 -9.6074876e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226321 -198.1715 -198.1715 4.3296419e-06 0.0001339257 -2.4861899e-05 -9.6074876e-05 -198.1715 0 226400 -198.1715 -198.1715 -4.3020209e-09 3.2985054e-08 -1.6778271e-08 -2.9112845e-08 -198.1715 0 226500 -198.1715 -198.1715 -9.8815476e-10 1.9460405e-08 -1.0605447e-08 -1.1819423e-08 -198.1715 0 226583 -198.1715 -198.1715 -8.1058696e-10 -1.3926104e-09 -3.6527655e-10 -6.7387391e-10 -198.1715 0 Loop time of 4.3107 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500856 -198.171500856 -198.171500856 Force two-norm initial, final = 5.92985e-07 5.23394e-12 Force max component initial, final = 4.29737e-07 4.46857e-12 Final line search alpha, max atom move = 1 4.46857e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9711 | 3.9711 | 3.9711 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07021 | 0.07021 | 0.07021 | 0.0 | 1.63 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.01 Other | | 0.2688 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226583 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226583 -198.1715 -198.1715 2.7524568e-05 0.00014860961 1.5291113e-05 -8.1327025e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226583 -198.1715 -198.1715 2.7524568e-05 0.00014860961 1.5291113e-05 -8.1327025e-05 -198.1715 0 226600 -198.1715 -198.1715 1.4042561e-07 2.0205587e-07 2.1732967e-07 1.8913028e-09 -198.1715 0 226700 -198.1715 -198.1715 7.9439257e-07 3.1381034e-07 1.4957877e-06 5.7357971e-07 -198.1715 0 226749 -198.1715 -198.1715 -1.8652611e-07 -2.5372644e-07 -2.2587439e-07 -7.9977491e-08 -198.1715 0 Loop time of 2.66106 on 1 procs for 166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500829 -198.171500829 -198.171500829 Force two-norm initial, final = 5.60713e-07 1.24903e-09 Force max component initial, final = 4.76855e-07 8.14151e-10 Final line search alpha, max atom move = 1 8.14151e-10 Iterations, force evaluations = 166 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4891 | 2.4891 | 2.4891 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 0.30 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Other | | 0.1636 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226749 -198.1715 -198.1715 2.7334722e-05 0.00014839115 1.5044608e-05 -8.143159e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226749 -198.1715 -198.1715 2.7334722e-05 0.00014839115 1.5044608e-05 -8.143159e-05 -198.1715 0 226800 -198.1715 -198.1715 -1.2712883e-08 -5.5224287e-06 -3.6968709e-06 9.181161e-06 -198.1715 0 226900 -198.1715 -198.1715 8.7735528e-09 1.8446138e-08 1.2667004e-08 -4.7924836e-09 -198.1715 0 226912 -198.1715 -198.1715 -4.3694373e-09 4.1536024e-09 -1.2535555e-08 -4.7263596e-09 -198.1715 0 Loop time of 2.61493 on 1 procs for 163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500802 -198.171500802 -198.171500802 Force two-norm initial, final = 5.60205e-07 4.60767e-11 Force max component initial, final = 4.76154e-07 4.02238e-11 Final line search alpha, max atom move = 1 4.02238e-11 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4066 | 2.4066 | 2.4066 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064964 | 0.064964 | 0.064964 | 0.0 | 2.48 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Other | | 0.1429 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 226912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226912 -198.1715 -198.1715 2.751273e-05 0.00014868291 1.5236875e-05 -8.1381596e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226912 -198.1715 -198.1715 2.751273e-05 0.00014868291 1.5236875e-05 -8.1381596e-05 -198.1715 0 227000 -198.1715 -198.1715 8.4849289e-10 -1.9734465e-08 4.9192782e-09 1.7360665e-08 -198.1715 0 227100 -198.1715 -198.1715 -8.6275959e-10 -7.8108372e-10 -7.1485787e-10 -1.0923372e-09 -198.1715 0 227112 -198.1715 -198.1715 1.006719e-10 4.6237391e-10 2.5043294e-10 -4.1079115e-10 -198.1715 0 Loop time of 3.22578 on 1 procs for 200 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500774 -198.171500774 -198.171500774 Force two-norm initial, final = 5.6098e-07 6.69858e-12 Force max component initial, final = 4.7709e-07 1.48365e-12 Final line search alpha, max atom move = 1 1.48365e-12 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9691 | 2.9691 | 2.9691 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 0.93 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Other | | 0.226 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227112 -198.1715 -198.1715 2.7513067e-05 0.00014871311 1.5228653e-05 -8.1402565e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227112 -198.1715 -198.1715 2.7513067e-05 0.00014871311 1.5228653e-05 -8.1402565e-05 -198.1715 0 227200 -198.1715 -198.1715 1.3168437e-08 1.8709672e-08 1.7728769e-08 3.0668691e-09 -198.1715 0 227261 -198.1715 -198.1715 7.4877937e-10 1.513948e-09 2.9887572e-09 -2.2563671e-09 -198.1715 0 Loop time of 2.47343 on 1 procs for 149 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500747 -198.171500747 -198.171500747 Force two-norm initial, final = 5.61092e-07 2.82296e-11 Force max component initial, final = 4.77187e-07 9.59025e-12 Final line search alpha, max atom move = 1 9.59025e-12 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2671 | 2.2671 | 2.2671 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 1.78 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Other | | 0.1619 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227261 -198.1715 -198.1715 2.7509533e-05 0.00014874797 1.5210298e-05 -8.1429672e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227261 -198.1715 -198.1715 2.7509533e-05 0.00014874797 1.5210298e-05 -8.1429672e-05 -198.1715 0 227300 -198.1715 -198.1715 1.4834318e-07 -2.1756306e-06 2.7623335e-06 -1.4167333e-07 -198.1715 0 227330 -198.1715 -198.1715 -9.1981979e-08 -3.8916466e-08 -1.3931607e-07 -9.7713403e-08 -198.1715 0 Loop time of 1.13081 on 1 procs for 69 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500719 -198.171500719 -198.171500719 Force two-norm initial, final = 5.61225e-07 2.55846e-09 Force max component initial, final = 4.77299e-07 6.54099e-10 Final line search alpha, max atom move = 0.5 3.2705e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 1.75 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Other | | 0.08804 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227330 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227330 -198.1715 -198.1715 2.7412676e-05 0.00014874145 1.5047002e-05 -8.1550426e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227330 -198.1715 -198.1715 2.7412676e-05 0.00014874145 1.5047002e-05 -8.1550426e-05 -198.1715 0 227366 -198.1715 -198.1715 3.4753131e-08 1.267777e-07 1.2507997e-07 -1.4759828e-07 -198.1715 0 Loop time of 0.606745 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500692 -198.171500692 -198.171500692 Force two-norm initial, final = 5.61343e-07 5.42583e-09 Force max component initial, final = 4.77278e-07 2.16103e-09 Final line search alpha, max atom move = 0.5 1.08051e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52188 | 0.52188 | 0.52188 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016412 | 0.016412 | 0.016412 | 0.0 | 2.70 Other | | 0.04625 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227366 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227366 -198.1715 -198.1715 2.7535264e-05 0.00014894099 1.5290355e-05 -8.1625557e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227366 -198.1715 -198.1715 2.7535264e-05 0.00014894099 1.5290355e-05 -8.1625557e-05 -198.1715 0 227400 -198.1715 -198.1715 9.746342e-08 -1.6412666e-05 -1.3534064e-05 3.0239121e-05 -198.1715 0 227500 -198.1715 -198.1715 6.3628823e-10 3.9492598e-09 1.2909454e-09 -3.3313405e-09 -198.1715 0 227519 -198.1715 -198.1715 1.5802247e-09 1.496415e-08 -4.0368751e-10 -9.8197889e-09 -198.1715 0 Loop time of 2.47478 on 1 procs for 153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500665 -198.171500665 -198.171500665 Force two-norm initial, final = 5.62091e-07 5.88845e-11 Force max component initial, final = 4.77918e-07 4.80166e-11 Final line search alpha, max atom move = 1 4.80166e-11 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.342 | 2.342 | 2.342 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027802 | 0.027802 | 0.027802 | 0.0 | 1.12 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Other | | 0.1046 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227519 -198.1715 -198.1715 2.7497944e-05 0.00014886303 1.514383e-05 -8.1513024e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227519 -198.1715 -198.1715 2.7497944e-05 0.00014886303 1.514383e-05 -8.1513024e-05 -198.1715 0 227592 -198.1715 -198.1715 8.1873488e-09 -7.3090692e-08 4.0067176e-08 5.7585562e-08 -198.1715 0 Loop time of 1.19784 on 1 procs for 73 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500637 -198.171500637 -198.171500637 Force two-norm initial, final = 5.61646e-07 1.48159e-09 Force max component initial, final = 4.77668e-07 3.72655e-10 Final line search alpha, max atom move = 0.5 1.86328e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08104 | 0.08104 | 0.08104 | 0.0 | 6.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Other | | 0.011 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227592 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227592 -198.1715 -198.1715 2.7500398e-05 0.00014880882 1.5163273e-05 -8.1470898e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227592 -198.1715 -198.1715 2.7500398e-05 0.00014880882 1.5163273e-05 -8.1470898e-05 -198.1715 0 227600 -198.1715 -198.1715 -4.1070142e-08 5.2370269e-06 -4.5040962e-06 -8.5614112e-07 -198.1715 0 227700 -198.1715 -198.1715 1.6264226e-09 1.9839659e-09 6.703217e-10 2.22498e-09 -198.1715 0 227772 -198.1715 -198.1715 3.6822094e-10 -3.4532235e-11 4.1337648e-10 7.2581859e-10 -198.1715 0 Loop time of 2.94633 on 1 procs for 180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150061 -198.17150061 -198.17150061 Force two-norm initial, final = 5.61447e-07 3.86479e-12 Force max component initial, final = 4.77494e-07 2.32899e-12 Final line search alpha, max atom move = 1 2.32899e-12 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7586 | 2.7586 | 2.7586 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025235 | 0.025235 | 0.025235 | 0.0 | 0.86 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Other | | 0.1621 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227772 -198.1715 -198.1715 2.7488409e-05 0.00014891569 1.5102589e-05 -8.1553055e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227772 -198.1715 -198.1715 2.7488409e-05 0.00014891569 1.5102589e-05 -8.1553055e-05 -198.1715 0 227800 -198.1715 -198.1715 -1.3097519e-06 -1.3164722e-06 -1.3154315e-06 -1.297352e-06 -198.1715 0 227894 -198.1715 -198.1715 5.8375873e-09 8.7694814e-09 6.5755672e-09 2.1677132e-09 -198.1715 0 Loop time of 2.00259 on 1 procs for 122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500583 -198.171500583 -198.171500583 Force two-norm initial, final = 5.61839e-07 4.41944e-11 Force max component initial, final = 4.77837e-07 2.81393e-11 Final line search alpha, max atom move = 1 2.81393e-11 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8307 | 1.8307 | 1.8307 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079428 | 0.079428 | 0.079428 | 0.0 | 3.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Other | | 0.09215 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 227894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227894 -198.1715 -198.1715 2.7489751e-05 0.00014895838 1.50877e-05 -8.157683e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227894 -198.1715 -198.1715 2.7489751e-05 0.00014895838 1.50877e-05 -8.157683e-05 -198.1715 0 227900 -198.1715 -198.1715 1.548984e-05 2.5245166e-05 5.1262135e-05 -3.0037782e-05 -198.1715 0 228000 -198.1715 -198.1715 -2.8296739e-09 -5.4549101e-09 1.0877857e-08 -1.3911968e-08 -198.1715 0 228074 -198.1715 -198.1715 -1.0363489e-09 -1.7722067e-09 -1.6024488e-09 2.6560871e-10 -198.1715 0 Loop time of 2.91972 on 1 procs for 180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500555 -198.171500555 -198.171500555 Force two-norm initial, final = 5.61989e-07 1.3657e-11 Force max component initial, final = 4.77974e-07 5.68661e-12 Final line search alpha, max atom move = 1 5.68661e-12 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7286 | 2.7286 | 2.7286 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049528 | 0.049528 | 0.049528 | 0.0 | 1.70 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Other | | 0.1412 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228074 -198.1715 -198.1715 2.7478725e-05 0.00014898169 1.5058505e-05 -8.1604016e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228074 -198.1715 -198.1715 2.7478725e-05 0.00014898169 1.5058505e-05 -8.1604016e-05 -198.1715 0 228100 -198.1715 -198.1715 -9.3130786e-06 -9.5358916e-06 -9.3226458e-06 -9.0806984e-06 -198.1715 0 228147 -198.1715 -198.1715 -7.0032505e-09 4.0301269e-09 -1.5523936e-08 -9.5159428e-09 -198.1715 0 Loop time of 1.21584 on 1 procs for 73 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500528 -198.171500528 -198.171500528 Force two-norm initial, final = 5.62084e-07 1.4418e-09 Force max component initial, final = 4.78049e-07 4.4193e-10 Final line search alpha, max atom move = 0.5 2.20965e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1478 | 1.1478 | 1.1478 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003628 | 0.003628 | 0.003628 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Other | | 0.06419 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228147 -198.1715 -198.1715 2.7468626e-05 0.00014902142 1.5023539e-05 -8.1639081e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228147 -198.1715 -198.1715 2.7468626e-05 0.00014902142 1.5023539e-05 -8.1639081e-05 -198.1715 0 228200 -198.1715 -198.1715 9.7820158e-08 -3.0211583e-07 8.6706984e-07 -2.7149354e-07 -198.1715 0 228300 -198.1715 -198.1715 7.4339636e-09 3.6757498e-08 -3.9293536e-09 -1.0526254e-08 -198.1715 0 228307 -198.1715 -198.1715 -2.081336e-08 -1.9312525e-08 -3.0646525e-08 -1.248103e-08 -198.1715 0 Loop time of 2.61006 on 1 procs for 160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500501 -198.171500501 -198.171500501 Force two-norm initial, final = 5.6226e-07 1.24795e-10 Force max component initial, final = 4.78176e-07 9.83378e-11 Final line search alpha, max atom move = 1 9.83378e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4186 | 2.4186 | 2.4186 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064817 | 0.064817 | 0.064817 | 0.0 | 2.48 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.1263 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228307 -198.1715 -198.1715 2.7450675e-05 0.00014903187 1.4987469e-05 -8.1667317e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228307 -198.1715 -198.1715 2.7450675e-05 0.00014903187 1.4987469e-05 -8.1667317e-05 -198.1715 0 228400 -198.1715 -198.1715 1.6432966e-08 2.2673303e-08 2.1702962e-08 4.9226332e-09 -198.1715 0 228496 -198.1715 -198.1715 -3.3617291e-09 -9.7790111e-09 6.610662e-09 -6.9168383e-09 -198.1715 0 Loop time of 3.09126 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500474 -198.171500474 -198.171500474 Force two-norm initial, final = 5.62298e-07 4.43214e-11 Force max component initial, final = 4.7821e-07 3.13786e-11 Final line search alpha, max atom move = 1 3.13786e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8124 | 2.8124 | 2.8124 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 3.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.01 Other | | 0.1674 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228496 -198.1715 -198.1715 2.7463969e-05 0.00014907529 1.5003646e-05 -8.1687028e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228496 -198.1715 -198.1715 2.7463969e-05 0.00014907529 1.5003646e-05 -8.1687028e-05 -198.1715 0 228500 -198.1715 -198.1715 1.1099206e-08 5.6799529e-08 -7.370489e-08 5.020298e-08 -198.1715 0 228565 -198.1715 -198.1715 2.1703819e-07 2.2709326e-07 2.3075465e-07 1.9326665e-07 -198.1715 0 Loop time of 1.12895 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500446 -198.171500446 -198.171500446 Force two-norm initial, final = 5.62451e-07 2.77375e-09 Force max component initial, final = 4.78349e-07 7.4044e-10 Final line search alpha, max atom move = 0.5 3.7022e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064372 | 0.064372 | 0.064372 | 0.0 | 5.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Other | | 0.04712 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228565 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228565 -198.1715 -198.1715 2.7680215e-05 0.00014934596 1.5206746e-05 -8.1512066e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228565 -198.1715 -198.1715 2.7680215e-05 0.00014934596 1.5206746e-05 -8.1512066e-05 -198.1715 0 228600 -198.1715 -198.1715 1.6680802e-05 9.3506926e-06 2.429785e-05 1.6393863e-05 -198.1715 0 228700 -198.1715 -198.1715 4.0709628e-06 -1.7123792e-06 9.6208778e-06 4.3043898e-06 -198.1715 0 228800 -198.1715 -198.1715 -1.7298192e-07 8.953286e-08 -5.539116e-07 -5.4567029e-08 -198.1715 0 228845 -198.1715 -198.1715 -5.6316304e-08 -7.0842872e-08 -3.5903645e-08 -6.2202396e-08 -198.1715 0 Loop time of 4.60641 on 1 procs for 280 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500419 -198.171500419 -198.171500419 Force two-norm initial, final = 5.63006e-07 3.27635e-10 Force max component initial, final = 4.79218e-07 2.27319e-10 Final line search alpha, max atom move = 1 2.27319e-10 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1576 | 4.1576 | 4.1576 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 3.22 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.01 Other | | 0.2998 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228845 -198.1715 -198.1715 2.7402721e-05 0.00014908195 1.4919028e-05 -8.1792814e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228845 -198.1715 -198.1715 2.7402721e-05 0.00014908195 1.4919028e-05 -8.1792814e-05 -198.1715 0 228900 -198.1715 -198.1715 2.3072922e-08 -5.5385805e-08 -3.3037726e-08 1.576423e-07 -198.1715 0 228920 -198.1715 -198.1715 1.0804278e-07 1.5805755e-07 4.4393047e-08 1.2167773e-07 -198.1715 0 Loop time of 1.25005 on 1 procs for 75 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500392 -198.171500392 -198.171500392 Force two-norm initial, final = 5.62603e-07 2.00891e-09 Force max component initial, final = 4.7837e-07 6.12652e-10 Final line search alpha, max atom move = 0.5 3.06326e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037155 | 0.0037155 | 0.0037155 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Other | | 0.03201 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 228920 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228920 -198.1715 -198.1715 2.7562902e-05 0.00014934467 1.4978291e-05 -8.1634258e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228920 -198.1715 -198.1715 2.7562902e-05 0.00014934467 1.4978291e-05 -8.1634258e-05 -198.1715 0 229000 -198.1715 -198.1715 -1.3938407e-07 -1.2719483e-07 -1.0995908e-07 -1.809983e-07 -198.1715 0 229100 -198.1715 -198.1715 6.364583e-10 5.0571341e-09 -8.1213354e-10 -2.3356256e-09 -198.1715 0 229200 -198.1715 -198.1715 1.9856171e-09 2.0812018e-09 2.2445275e-09 1.6311221e-09 -198.1715 0 229216 -198.1715 -198.1715 1.3239688e-09 2.2859074e-09 2.3026462e-09 -6.1664724e-10 -198.1715 0 Loop time of 4.87303 on 1 procs for 296 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500365 -198.171500365 -198.171500365 Force two-norm initial, final = 5.6322e-07 1.19383e-11 Force max component initial, final = 4.79213e-07 7.38867e-12 Final line search alpha, max atom move = 1 7.38867e-12 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4207 | 4.4207 | 4.4207 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 2.64 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.01 Other | | 0.323 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229216 -198.1715 -198.1715 2.7452068e-05 0.00014922279 1.4915196e-05 -8.1781787e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229216 -198.1715 -198.1715 2.7452068e-05 0.00014922279 1.4915196e-05 -8.1781787e-05 -198.1715 0 229300 -198.1715 -198.1715 6.5427231e-09 -1.9055516e-09 -2.122177e-08 4.2755491e-08 -198.1715 0 229363 -198.1715 -198.1715 6.082341e-09 -1.9550281e-08 2.2971414e-08 1.482589e-08 -198.1715 0 Loop time of 2.39967 on 1 procs for 147 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500337 -198.171500337 -198.171500337 Force two-norm initial, final = 5.62973e-07 1.0901e-10 Force max component initial, final = 4.78822e-07 7.37101e-11 Final line search alpha, max atom move = 1 7.37101e-11 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1655 | 2.1655 | 2.1655 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048052 | 0.048052 | 0.048052 | 0.0 | 2.00 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.1858 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229363 -198.1715 -198.1715 2.7452691e-05 0.00014923482 1.4914839e-05 -8.179159e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229363 -198.1715 -198.1715 2.7452691e-05 0.00014923482 1.4914839e-05 -8.179159e-05 -198.1715 0 229400 -198.1715 -198.1715 5.0196426e-07 -1.1835164e-06 2.422547e-06 2.6686218e-07 -198.1715 0 229500 -198.1715 -198.1715 2.9066174e-07 6.31248e-07 -9.6323538e-08 3.3706075e-07 -198.1715 0 229600 -198.1715 -198.1715 1.4746933e-07 -3.4748507e-08 3.2174454e-07 1.5541197e-07 -198.1715 0 229667 -198.1715 -198.1715 -6.4042825e-09 3.7893333e-09 -1.7148964e-08 -5.853217e-09 -198.1715 0 Loop time of 4.98621 on 1 procs for 304 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150031 -198.17150031 -198.17150031 Force two-norm initial, final = 5.63021e-07 6.03191e-11 Force max component initial, final = 4.78861e-07 5.50272e-11 Final line search alpha, max atom move = 1 5.50272e-11 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.736 | 4.736 | 4.736 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 0.71 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.2141 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229667 -198.1715 -198.1715 2.7436048e-05 0.000149292 1.4853699e-05 -8.1837555e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229667 -198.1715 -198.1715 2.7436048e-05 0.000149292 1.4853699e-05 -8.1837555e-05 -198.1715 0 229700 -198.1715 -198.1715 7.6764566e-06 8.3290686e-06 8.7857944e-06 5.9145068e-06 -198.1715 0 229800 -198.1715 -198.1715 5.8643733e-10 3.3199369e-10 1.2268918e-09 2.0042647e-10 -198.1715 0 229886 -198.1715 -198.1715 -9.6841877e-09 -5.1242172e-09 -9.9770727e-09 -1.3951273e-08 -198.1715 0 Loop time of 3.60243 on 1 procs for 219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500283 -198.171500283 -198.171500283 Force two-norm initial, final = 5.6323e-07 5.77848e-11 Force max component initial, final = 4.79044e-07 4.47665e-11 Final line search alpha, max atom move = 1 4.47665e-11 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2686 | 3.2686 | 3.2686 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031297 | 0.031297 | 0.031297 | 0.0 | 0.87 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.016705 | 0.016705 | 0.016705 | 0.0 | 0.46 Other | | 0.2858 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229886 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229886 -198.1715 -198.1715 2.7428646e-05 0.00014931699 1.4839863e-05 -8.1870911e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229886 -198.1715 -198.1715 2.7428646e-05 0.00014931699 1.4839863e-05 -8.1870911e-05 -198.1715 0 229900 -198.1715 -198.1715 -9.3880416e-06 -3.926668e-05 2.1605346e-05 -1.0502791e-05 -198.1715 0 229911 -198.1715 -198.1715 1.2149823e-08 -6.441591e-07 6.9938674e-07 -1.8778164e-08 -198.1715 0 Loop time of 0.420696 on 1 procs for 25 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500256 -198.171500256 -198.171500256 Force two-norm initial, final = 5.63345e-07 8.28178e-09 Force max component initial, final = 4.79125e-07 2.24417e-09 Final line search alpha, max atom move = 1 2.24417e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39512 | 0.39512 | 0.39512 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Other | | 0.0242 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229911 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229911 -198.1715 -198.1715 2.7446307e-05 0.0001487118 1.5528132e-05 -8.1901017e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229911 -198.1715 -198.1715 2.7446307e-05 0.0001487118 1.5528132e-05 -8.1901017e-05 -198.1715 0 229917 -198.1715 -198.1715 -5.7957972e-06 -5.8700035e-06 -5.855224e-06 -5.6621642e-06 -198.1715 0 Loop time of 0.0953071 on 1 procs for 6 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 = -198.171500229 -198.171500229 -198.171500229 Force two-norm initial, final = 5.61986e-07 4.35636e-08 Force max component initial, final = 4.77183e-07 1.88355e-08 Final line search alpha, max atom move = 1 1.88355e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094024 | 0.094024 | 0.094024 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Other | | 0.0009499 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229917 -198.1715 -198.1715 2.1634217e-05 0.00014351979 8.9525227e-06 -8.7569662e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229917 -198.1715 -198.1715 2.1634217e-05 0.00014351979 8.9525227e-06 -8.7569662e-05 -198.1715 0 229981 -198.1715 -198.1715 1.1730143e-08 4.5017648e-07 3.4050461e-07 -7.5549066e-07 -198.1715 0 Loop time of 1.05552 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500201 -198.171500201 -198.171500201 Force two-norm initial, final = 5.56089e-07 7.40434e-09 Force max component initial, final = 4.60523e-07 2.4242e-09 Final line search alpha, max atom move = 0.5 1.2121e-09 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Other | | 0.03016 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 229981 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229981 -198.1715 -198.1715 2.7437604e-05 0.00014987385 1.5127233e-05 -8.268827e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229981 -198.1715 -198.1715 2.7437604e-05 0.00014987385 1.5127233e-05 -8.268827e-05 -198.1715 0 230000 -198.1715 -198.1715 -4.0250704e-07 -1.4268794e-05 -1.6203833e-05 2.9265106e-05 -198.1715 0 230100 -198.1715 -198.1715 -1.2050337e-09 -1.5693453e-08 1.7156198e-08 -5.0778465e-09 -198.1715 0 230200 -198.1715 -198.1715 -2.3681167e-11 -7.7757264e-11 7.3606417e-10 -7.2935041e-10 -198.1715 0 230204 -198.1715 -198.1715 1.3389836e-09 2.4365534e-09 2.2716774e-09 -6.9127994e-10 -198.1715 0 Loop time of 3.68096 on 1 procs for 223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500174 -198.171500174 -198.171500174 Force two-norm initial, final = 5.6624e-07 1.17025e-11 Force max component initial, final = 4.80911e-07 7.81835e-12 Final line search alpha, max atom move = 1 7.81835e-12 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4024 | 3.4024 | 3.4024 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072098 | 0.072098 | 0.072098 | 0.0 | 1.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Other | | 0.2059 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 230204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230204 -198.1715 -198.1715 2.7423033e-05 0.00014945994 1.4767937e-05 -8.1958777e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230204 -198.1715 -198.1715 2.7423033e-05 0.00014945994 1.4767937e-05 -8.1958777e-05 -198.1715 0 230300 -198.1715 -198.1715 -2.5587828e-08 -4.9906355e-08 1.4053245e-08 -4.0910376e-08 -198.1715 0 230400 -198.1715 -198.1715 3.4463311e-09 1.457876e-08 3.4326384e-08 -3.856615e-08 -198.1715 0 230500 -198.1715 -198.1715 -1.7395123e-10 -2.8607719e-09 1.382883e-09 9.560352e-10 -198.1715 0 230532 -198.1715 -198.1715 -1.689285e-09 -1.2669828e-09 -7.9301078e-10 -3.0078616e-09 -198.1715 0 Loop time of 5.39171 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500147 -198.171500147 -198.171500147 Force two-norm initial, final = 5.63849e-07 1.08534e-11 Force max component initial, final = 4.79583e-07 9.65155e-12 Final line search alpha, max atom move = 1 9.65155e-12 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9085 | 4.9085 | 4.9085 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097754 | 0.097754 | 0.097754 | 0.0 | 1.81 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.01 Other | | 0.3846 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 230532 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230532 -198.1715 -198.1715 2.7415898e-05 0.00014949012 1.4743855e-05 -8.198628e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230532 -198.1715 -198.1715 2.7415898e-05 0.00014949012 1.4743855e-05 -8.198628e-05 -198.1715 0 230600 -198.1715 -198.1715 -1.3184496e-08 -2.8309389e-08 -4.1700039e-08 3.045594e-08 -198.1715 0 230601 -198.1715 -198.1715 -1.3184496e-08 -2.8309389e-08 -4.1700039e-08 3.045594e-08 -198.1715 0 Loop time of 1.15259 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150012 -198.17150012 -198.17150012 Force two-norm initial, final = 5.63967e-07 2.50125e-09 Force max component initial, final = 4.7968e-07 6.90058e-10 Final line search alpha, max atom move = 0.5 3.45029e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 1.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Other | | 0.06779 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 230601 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230601 -198.1715 -198.1715 2.7400225e-05 0.00014949692 1.4681865e-05 -8.1978108e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230601 -198.1715 -198.1715 2.7400225e-05 0.00014949692 1.4681865e-05 -8.1978108e-05 -198.1715 0 230700 -198.1715 -198.1715 -5.5866498e-06 -3.4546942e-06 -3.9399241e-06 -9.3653311e-06 -198.1715 0 230800 -198.1715 -198.1715 8.6781849e-07 3.3787969e-06 2.8717766e-06 -3.6471181e-06 -198.1715 0 230833 -198.1715 -198.1715 -5.2685009e-07 -2.0226147e-06 -1.708281e-06 2.1503454e-06 -198.1715 0 Loop time of 3.81924 on 1 procs for 232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500093 -198.171500093 -198.171500093 Force two-norm initial, final = 5.64e-07 1.12793e-08 Force max component initial, final = 4.79702e-07 6.89997e-09 Final line search alpha, max atom move = 1 6.89997e-09 Iterations, force evaluations = 232 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5798 | 3.5798 | 3.5798 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01157 | 0.01157 | 0.01157 | 0.0 | 0.30 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.016746 | 0.016746 | 0.016746 | 0.0 | 0.44 Other | | 0.211 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 230833 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230833 -198.1715 -198.1715 2.6882433e-05 0.0001475365 1.2994301e-05 -7.9883503e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230833 -198.1715 -198.1715 2.6882433e-05 0.0001475365 1.2994301e-05 -7.9883503e-05 -198.1715 0 230900 -198.1715 -198.1715 1.221455e-06 1.6859502e-06 5.8536195e-07 1.3930528e-06 -198.1715 0 231000 -198.1715 -198.1715 2.3684765e-07 8.3635921e-08 4.0789074e-07 2.190163e-07 -198.1715 0 231087 -198.1715 -198.1715 -6.7027986e-08 -2.1158664e-08 -1.2765915e-07 -5.2266147e-08 -198.1715 0 Loop time of 4.17102 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171500066 -198.171500066 -198.171500066 Force two-norm initial, final = 5.5506e-07 4.64659e-10 Force max component initial, final = 4.73411e-07 4.09629e-10 Final line search alpha, max atom move = 1 4.09629e-10 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8211 | 3.8211 | 3.8211 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073851 | 0.073851 | 0.073851 | 0.0 | 1.77 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.01 Other | | 0.2755 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231087 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231087 -198.1715 -198.1715 2.7338083e-05 0.00014957177 1.455388e-05 -8.2111402e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231087 -198.1715 -198.1715 2.7338083e-05 0.00014957177 1.455388e-05 -8.2111402e-05 -198.1715 0 231100 -198.1715 -198.1715 -1.3329741e-09 -1.5219329e-06 -9.6904993e-07 2.4869839e-06 -198.1715 0 231159 -198.1715 -198.1715 -1.4594123e-09 -4.9526204e-08 5.9310672e-08 -1.4162705e-08 -198.1715 0 Loop time of 1.20209 on 1 procs for 72 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500039 -198.171500039 -198.171500039 Force two-norm initial, final = 5.64329e-07 1.55422e-09 Force max component initial, final = 4.79942e-07 3.47165e-10 Final line search alpha, max atom move = 0.5 1.73583e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040351 | 0.040351 | 0.040351 | 0.0 | 3.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Other | | 0.06409 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231159 -198.1715 -198.1715 2.7399555e-05 0.00014957736 1.4719822e-05 -8.2098512e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231159 -198.1715 -198.1715 2.7399555e-05 0.00014957736 1.4719822e-05 -8.2098512e-05 -198.1715 0 231200 -198.1715 -198.1715 2.6451273e-06 6.9432346e-06 3.0889719e-06 -2.0968247e-06 -198.1715 0 231236 -198.1715 -198.1715 -7.4589835e-08 -1.7494707e-07 -1.3987278e-07 9.1050348e-08 -198.1715 0 Loop time of 1.26907 on 1 procs for 77 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171500011 -198.171500011 -198.171500011 Force two-norm initial, final = 5.64367e-07 1.72027e-09 Force max component initial, final = 4.7996e-07 5.61366e-10 Final line search alpha, max atom move = 0.5 2.80683e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044608 | 0.044608 | 0.044608 | 0.0 | 3.52 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Other | | 0.07307 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231236 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231236 -198.1715 -198.1715 2.7322261e-05 0.00014948574 1.449961e-05 -8.2018569e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231236 -198.1715 -198.1715 2.7322261e-05 0.00014948574 1.449961e-05 -8.2018569e-05 -198.1715 0 231260 -198.1715 -198.1715 -9.6525545e-08 2.0376077e-05 -1.8133323e-05 -2.532331e-06 -198.1715 0 Loop time of 0.399558 on 1 procs for 24 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 = -198.171499984 -198.171499984 -198.171499984 Force two-norm initial, final = 5.63886e-07 8.80854e-08 Force max component initial, final = 4.79666e-07 6.53822e-08 Final line search alpha, max atom move = 1 6.53822e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3741 | 0.3741 | 0.3741 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Other | | 0.02417 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231260 -198.1715 -198.1715 2.7296154e-05 0.00017007062 -3.5149163e-06 -8.4667247e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231260 -198.1715 -198.1715 2.7296154e-05 0.00017007062 -3.5149163e-06 -8.4667247e-05 -198.1715 0 231300 -198.1715 -198.1715 9.1297896e-06 1.4747937e-05 3.1028223e-06 9.5386096e-06 -198.1715 0 231351 -198.1715 -198.1715 -6.1053014e-10 3.6734281e-09 -8.6698038e-10 -4.6380382e-09 -198.1715 0 Loop time of 1.52708 on 1 procs for 91 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499957 -198.171499957 -198.171499957 Force two-norm initial, final = 6.23151e-07 2.68832e-11 Force max component initial, final = 5.45718e-07 1.48824e-11 Final line search alpha, max atom move = 1 1.48824e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065671 | 0.065671 | 0.065671 | 0.0 | 4.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Other | | 0.09571 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231351 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231351 -198.1715 -198.1715 2.7387942e-05 0.00014973209 1.4596538e-05 -8.21648e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231351 -198.1715 -198.1715 2.7387942e-05 0.00014973209 1.4596538e-05 -8.21648e-05 -198.1715 0 231400 -198.1715 -198.1715 4.0506645e-06 6.6371461e-06 -3.2569343e-06 8.7717815e-06 -198.1715 0 231500 -198.1715 -198.1715 -1.5838348e-06 -8.5529566e-07 -3.0258796e-06 -8.703292e-07 -198.1715 0 231600 -198.1715 -198.1715 -2.5668093e-07 1.5260155e-06 -1.1035738e-06 -1.1924845e-06 -198.1715 0 231700 -198.1715 -198.1715 1.2824845e-06 1.7778577e-06 2.6800226e-07 1.8015937e-06 -198.1715 0 231720 -198.1715 -198.1715 1.6169846e-08 3.2381885e-08 3.231738e-08 -1.6189728e-08 -198.1715 0 Loop time of 6.08872 on 1 procs for 369 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17149993 -198.17149993 -198.17149993 Force two-norm initial, final = 5.64859e-07 8.50311e-10 Force max component initial, final = 4.80457e-07 1.64455e-10 Final line search alpha, max atom move = 0.5 8.22276e-11 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6088 | 5.6088 | 5.6088 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1323 | 0.1323 | 0.1323 | 0.0 | 2.17 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.01 Other | | 0.3466 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231720 -198.1715 -198.1715 2.740057e-05 0.00014979465 1.4608664e-05 -8.2201607e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231720 -198.1715 -198.1715 2.740057e-05 0.00014979465 1.4608664e-05 -8.2201607e-05 -198.1715 0 231800 -198.1715 -198.1715 -5.2592747e-09 2.4996586e-07 1.9555061e-07 -4.6129429e-07 -198.1715 0 231900 -198.1715 -198.1715 1.3518279e-09 5.7734119e-10 1.542225e-09 1.9359175e-09 -198.1715 0 231939 -198.1715 -198.1715 1.6500707e-10 -2.6283768e-10 7.879268e-10 -3.0067908e-11 -198.1715 0 Loop time of 3.58423 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499903 -198.171499903 -198.171499903 Force two-norm initial, final = 5.65136e-07 4.30257e-12 Force max component initial, final = 4.80657e-07 2.52828e-12 Final line search alpha, max atom move = 1 2.52828e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2294 | 3.2294 | 3.2294 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 2.92 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.01 Other | | 0.2497 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231939 -198.1715 -198.1715 2.738042e-05 0.00014979588 1.4556146e-05 -8.2210771e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231939 -198.1715 -198.1715 2.738042e-05 0.00014979588 1.4556146e-05 -8.2210771e-05 -198.1715 0 231941 -198.1715 -198.1715 2.2578379e-05 7.6738355e-06 2.2796024e-05 3.7265277e-05 -198.1715 0 Loop time of 0.0435622 on 1 procs for 2 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 = -198.171499876 -198.171499876 -198.171499876 Force two-norm initial, final = 5.65093e-07 1.90576e-07 Force max component initial, final = 4.80661e-07 1.19576e-07 Final line search alpha, max atom move = 1 1.19576e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043074 | 0.043074 | 0.043074 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.01 Other | | 0.0003426 | | | 0.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231941 -198.1715 -198.1715 4.9954501e-05 0.00015750374 3.7330422e-05 -4.4970663e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231941 -198.1715 -198.1715 4.9954501e-05 0.00015750374 3.7330422e-05 -4.4970663e-05 -198.1715 0 231988 -198.1715 -198.1715 7.1787186e-06 -7.1768195e-06 -4.4857948e-06 3.319877e-05 -198.1715 0 Loop time of 0.798475 on 1 procs for 47 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499849 -198.171499849 -198.171499849 Force two-norm initial, final = 5.96462e-07 1.10572e-07 Force max component initial, final = 5.05394e-07 1.06527e-07 Final line search alpha, max atom move = 1 1.06527e-07 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74804 | 0.74804 | 0.74804 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Other | | 0.04801 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231988 -198.1715 -198.1715 3.4550665e-05 0.00014268697 1.0027487e-05 -4.9062463e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231988 -198.1715 -198.1715 3.4550665e-05 0.00014268697 1.0027487e-05 -4.9062463e-05 -198.1715 0 231989 -198.1715 -198.1715 -2.7785004e-05 -1.6057198e-05 -4.4390231e-05 -2.2907584e-05 -198.1715 0 Loop time of 0.0204701 on 1 procs for 1 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 = -198.171499822 -198.171499822 -198.171499822 Force two-norm initial, final = 5.02153e-07 2.11755e-07 Force max component initial, final = 4.5785e-07 1.42438e-07 Final line search alpha, max atom move = 1 1.42438e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020192 | 0.020192 | 0.020192 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0001922 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 231989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231989 -198.1715 -198.1715 -4.1717743e-07 0.00013384045 -2.9897922e-05 -0.00010519407 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231989 -198.1715 -198.1715 -4.1717743e-07 0.00013384045 -2.9897922e-05 -0.00010519407 -198.1715 0 232000 -198.1715 -198.1715 -1.2202225e-05 -1.8860491e-05 -8.8998061e-06 -8.8463779e-06 -198.1715 0 232100 -198.1715 -198.1715 1.1560995e-07 1.308775e-07 1.4630905e-07 6.9643303e-08 -198.1715 0 232200 -198.1715 -198.1715 3.7691936e-09 2.6086509e-09 5.7666244e-09 2.9323055e-09 -198.1715 0 232300 -198.1715 -198.1715 -3.8712341e-09 -2.4972448e-09 -4.1497281e-09 -4.9667294e-09 -198.1715 0 232301 -198.1715 -198.1715 -1.3801543e-13 -6.015124e-11 -8.5106241e-10 9.107996e-10 -198.1715 0 Loop time of 5.13507 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499795 -198.171499795 -198.171499795 Force two-norm initial, final = 6.11129e-07 5.27704e-12 Force max component initial, final = 4.29464e-07 2.92255e-12 Final line search alpha, max atom move = 1 2.92255e-12 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8264 | 4.8264 | 4.8264 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072618 | 0.072618 | 0.072618 | 0.0 | 1.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.2353 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 232301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232301 -198.1715 -198.1715 2.7363655e-05 0.00014993147 1.4470389e-05 -8.2310894e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232301 -198.1715 -198.1715 2.7363655e-05 0.00014993147 1.4470389e-05 -8.2310894e-05 -198.1715 0 232400 -198.1715 -198.1715 -6.2170988e-07 6.8985802e-07 -1.5796789e-06 -9.7530876e-07 -198.1715 0 232500 -198.1715 -198.1715 -9.8164161e-07 8.2028055e-08 -2.162474e-07 -2.8107055e-06 -198.1715 0 232600 -198.1715 -198.1715 -7.0599274e-08 -6.3895673e-08 3.7244139e-08 -1.8514629e-07 -198.1715 0 232663 -198.1715 -198.1715 2.1096892e-09 5.7515479e-10 1.7615983e-09 3.9923146e-09 -198.1715 0 Loop time of 5.93433 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499768 -198.171499768 -198.171499768 Force two-norm initial, final = 5.65593e-07 2.09104e-11 Force max component initial, final = 4.81096e-07 1.28104e-11 Final line search alpha, max atom move = 1 1.28104e-11 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4929 | 5.4929 | 5.4929 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13216 | 0.13216 | 0.13216 | 0.0 | 2.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.01 Other | | 0.3084 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 232663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232663 -198.1715 -198.1715 2.7361619e-05 0.00014996595 1.445197e-05 -8.2333067e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232663 -198.1715 -198.1715 2.7361619e-05 0.00014996595 1.445197e-05 -8.2333067e-05 -198.1715 0 232664 -198.1715 -198.1715 -2.3157512e-05 -1.4647164e-05 -4.041517e-05 -1.4410202e-05 -198.1715 0 Loop time of 0.0244911 on 1 procs for 1 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 = -198.171499741 -198.171499741 -198.171499741 Force two-norm initial, final = 5.65716e-07 1.93566e-07 Force max component initial, final = 4.81207e-07 1.29683e-07 Final line search alpha, max atom move = 1 1.29683e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024234 | 0.024234 | 0.024234 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.01 Other | | 0.0001822 | | | 0.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 232664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232664 -198.1715 -198.1715 4.1978626e-06 0.00013535209 -2.5986004e-05 -9.6772499e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232664 -198.1715 -198.1715 4.1978626e-06 0.00013535209 -2.5986004e-05 -9.6772499e-05 -198.1715 0 232700 -198.1715 -198.1715 2.6864164e-07 8.3428941e-06 -7.2449687e-06 -2.9200043e-07 -198.1715 0 232741 -198.1715 -198.1715 -1.7281933e-08 7.162148e-08 -1.2548817e-07 2.0208942e-09 -198.1715 0 Loop time of 1.27147 on 1 procs for 77 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499714 -198.171499714 -198.171499714 Force two-norm initial, final = 5.98052e-07 1.02849e-09 Force max component initial, final = 4.34314e-07 4.02663e-10 Final line search alpha, max atom move = 1 4.02663e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 1.90 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Other | | 0.05248 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 232741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232741 -198.1715 -198.1715 2.7333944e-05 0.00015010478 1.428262e-05 -8.2385564e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232741 -198.1715 -198.1715 2.7333944e-05 0.00015010478 1.428262e-05 -8.2385564e-05 -198.1715 0 232800 -198.1715 -198.1715 -6.5677876e-06 3.551046e-06 -8.6829271e-06 -1.4571482e-05 -198.1715 0 232900 -198.1715 -198.1715 -3.6181999e-09 -3.4807303e-09 -6.3236876e-09 -1.0501817e-09 -198.1715 0 232977 -198.1715 -198.1715 4.8780273e-09 2.7185185e-09 4.5071084e-09 7.408455e-09 -198.1715 0 Loop time of 3.85629 on 1 procs for 236 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499687 -198.171499687 -198.171499687 Force two-norm initial, final = 5.66164e-07 3.01217e-11 Force max component initial, final = 4.81652e-07 2.37721e-11 Final line search alpha, max atom move = 1 2.37721e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6535 | 3.6535 | 3.6535 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068538 | 0.068538 | 0.068538 | 0.0 | 1.78 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Other | | 0.1337 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 232977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232977 -198.1715 -198.1715 2.7351934e-05 0.00015006968 1.4391586e-05 -8.2405467e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232977 -198.1715 -198.1715 2.7351934e-05 0.00015006968 1.4391586e-05 -8.2405467e-05 -198.1715 0 233000 -198.1715 -198.1715 2.5358069e-08 9.6300014e-07 1.2272344e-06 -2.1141603e-06 -198.1715 0 233052 -198.1715 -198.1715 1.4222415e-08 -9.1537654e-08 1.4947955e-07 -1.5274653e-08 -198.1715 0 Loop time of 1.22374 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17149966 -198.17149966 -198.17149966 Force two-norm initial, final = 5.66093e-07 2.54368e-09 Force max component initial, final = 4.8154e-07 7.32844e-10 Final line search alpha, max atom move = 0.5 3.66422e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 1.63 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Other | | 0.08488 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233052 -198.1715 -198.1715 2.735716e-05 0.00015000933 1.4515537e-05 -8.2453383e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233052 -198.1715 -198.1715 2.735716e-05 0.00015000933 1.4515537e-05 -8.2453383e-05 -198.1715 0 233100 -198.1715 -198.1715 -1.0100889e-05 -1.256148e-06 -2.6704964e-05 -2.3415551e-06 -198.1715 0 233200 -198.1715 -198.1715 -8.006043e-08 -3.384831e-08 3.1456998e-09 -2.0947868e-07 -198.1715 0 233300 -198.1715 -198.1715 -3.9642588e-08 -6.2496444e-09 -3.4387972e-08 -7.8290148e-08 -198.1715 0 233400 -198.1715 -198.1715 6.9455878e-10 2.6818633e-10 5.4725484e-09 -3.6570584e-09 -198.1715 0 233403 -198.1715 -198.1715 2.9077218e-10 3.2978943e-10 3.0655456e-10 2.3597255e-10 -198.1715 0 Loop time of 5.72384 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499633 -198.171499633 -198.171499633 Force two-norm initial, final = 5.66127e-07 2.29988e-12 Force max component initial, final = 4.81346e-07 1.05822e-12 Final line search alpha, max atom move = 1 1.05822e-12 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2323 | 5.2323 | 5.2323 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053908 | 0.053908 | 0.053908 | 0.0 | 0.94 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.01 Other | | 0.4368 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233403 -198.1715 -198.1715 2.7339085e-05 0.00015013501 1.4345333e-05 -8.2463092e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233403 -198.1715 -198.1715 2.7339085e-05 0.00015013501 1.4345333e-05 -8.2463092e-05 -198.1715 0 233500 -198.1715 -198.1715 2.352314e-08 2.6443963e-08 -4.4806267e-09 4.8606083e-08 -198.1715 0 233552 -198.1715 -198.1715 2.0413797e-08 2.974946e-08 3.0101236e-08 1.3906961e-09 -198.1715 0 Loop time of 2.44848 on 1 procs for 149 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 = -198.171499606 -198.171499606 -198.171499606 Force two-norm initial, final = 5.66347e-07 1.37025e-10 Force max component initial, final = 4.81749e-07 9.65881e-11 Final line search alpha, max atom move = 1 9.65881e-11 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.218 | 2.218 | 2.218 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068448 | 0.068448 | 0.068448 | 0.0 | 2.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Other | | 0.1618 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233552 -198.1715 -198.1715 2.7355039e-05 0.00015019833 1.4354048e-05 -8.2487265e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233552 -198.1715 -198.1715 2.7355039e-05 0.00015019833 1.4354048e-05 -8.2487265e-05 -198.1715 0 233600 -198.1715 -198.1715 -1.163886e-08 -2.6230307e-07 -2.4979962e-07 4.7718611e-07 -198.1715 0 233620 -198.1715 -198.1715 2.1266772e-07 2.1258256e-07 2.1490833e-07 2.1051227e-07 -198.1715 0 Loop time of 1.10437 on 1 procs for 68 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499579 -198.171499579 -198.171499579 Force two-norm initial, final = 5.6656e-07 2.76719e-09 Force max component initial, final = 4.81953e-07 6.89592e-10 Final line search alpha, max atom move = 0.5 3.44796e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044161 | 0.044161 | 0.044161 | 0.0 | 4.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Other | | 0.05115 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233620 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233620 -198.1715 -198.1715 2.7543158e-05 0.00015041499 1.4517886e-05 -8.2303403e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233620 -198.1715 -198.1715 2.7543158e-05 0.00015041499 1.4517886e-05 -8.2303403e-05 -198.1715 0 233700 -198.1715 -198.1715 3.1799969e-06 2.8452176e-06 3.6533271e-06 3.041446e-06 -198.1715 0 233800 -198.1715 -198.1715 -3.7538963e-09 -8.0527814e-09 9.5696473e-09 -1.2778555e-08 -198.1715 0 233900 -198.1715 -198.1715 -3.0852209e-09 -5.8515448e-09 -3.8263257e-10 -3.0214854e-09 -198.1715 0 233908 -198.1715 -198.1715 7.6257724e-10 1.3207651e-12 3.2562866e-10 1.9607823e-09 -198.1715 0 Loop time of 4.7068 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499552 -198.171499552 -198.171499552 Force two-norm initial, final = 5.66907e-07 7.07561e-12 Force max component initial, final = 4.82648e-07 6.29171e-12 Final line search alpha, max atom move = 1 6.29171e-12 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3259 | 4.3259 | 4.3259 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 2.30 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.01 Other | | 0.2722 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233908 -198.1715 -198.1715 2.7327096e-05 0.00015023629 1.4282268e-05 -8.2537265e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233908 -198.1715 -198.1715 2.7327096e-05 0.00015023629 1.4282268e-05 -8.2537265e-05 -198.1715 0 233941 -198.1715 -198.1715 -5.9477928e-06 -6.4081214e-06 -5.4964632e-06 -5.9387939e-06 -198.1715 0 Loop time of 0.562703 on 1 procs for 33 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 = -198.171499526 -198.171499526 -198.171499526 Force two-norm initial, final = 5.6672e-07 3.34564e-08 Force max component initial, final = 4.82074e-07 2.05622e-08 Final line search alpha, max atom move = 1 2.05622e-08 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51513 | 0.51513 | 0.51513 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Other | | 0.04585 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 233941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233941 -198.1715 -198.1715 2.1374402e-05 0.000143862 8.7644516e-06 -8.8503245e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233941 -198.1715 -198.1715 2.1374402e-05 0.000143862 8.7644516e-06 -8.8503245e-05 -198.1715 0 234000 -198.1715 -198.1715 2.1041993e-06 -2.3033351e-06 7.9830137e-06 6.3291937e-07 -198.1715 0 234015 -198.1715 -198.1715 -3.934648e-06 -4.6608464e-06 -4.2447138e-06 -2.8983837e-06 -198.1715 0 Loop time of 1.21901 on 1 procs for 74 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499499 -198.171499499 -198.171499499 Force two-norm initial, final = 5.57752e-07 2.25559e-08 Force max component initial, final = 4.61621e-07 1.49556e-08 Final line search alpha, max atom move = 1 1.49556e-08 Iterations, force evaluations = 74 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024054 | 0.024054 | 0.024054 | 0.0 | 1.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Other | | 0.0725 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 234015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234015 -198.1715 -198.1715 2.3383402e-05 0.00014564316 9.9951553e-06 -8.5488106e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234015 -198.1715 -198.1715 2.3383402e-05 0.00014564316 9.9951553e-06 -8.5488106e-05 -198.1715 0 234100 -198.1715 -198.1715 9.3288067e-07 7.0705532e-07 1.0182676e-06 1.0733191e-06 -198.1715 0 234200 -198.1715 -198.1715 -1.9789947e-07 -7.8109822e-07 -7.1418794e-07 9.0158774e-07 -198.1715 0 234271 -198.1715 -198.1715 -1.8438346e-08 8.5235717e-08 2.5281802e-07 -3.9336878e-07 -198.1715 0 Loop time of 4.2065 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499472 -198.171499472 -198.171499472 Force two-norm initial, final = 5.57638e-07 1.52832e-09 Force max component initial, final = 4.67336e-07 1.26223e-09 Final line search alpha, max atom move = 1 1.26223e-09 Iterations, force evaluations = 256 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8686 | 3.8686 | 3.8686 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073801 | 0.073801 | 0.073801 | 0.0 | 1.75 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.01 Other | | 0.2635 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 234271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234271 -198.1715 -198.1715 2.7295444e-05 0.00015042311 1.4471623e-05 -8.3008397e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234271 -198.1715 -198.1715 2.7295444e-05 0.00015042311 1.4471623e-05 -8.3008397e-05 -198.1715 0 234300 -198.1715 -198.1715 4.98761e-07 -5.3724548e-06 -4.7171259e-06 1.1585864e-05 -198.1715 0 234400 -198.1715 -198.1715 -7.012588e-09 -1.5471671e-08 -8.3178881e-09 2.7517953e-09 -198.1715 0 234500 -198.1715 -198.1715 -6.1641422e-10 -4.9732782e-10 -7.1219153e-10 -6.3972329e-10 -198.1715 0 234600 -198.1715 -198.1715 -2.4207355e-09 -4.1233372e-10 -1.2121675e-09 -5.6377051e-09 -198.1715 0 234622 -198.1715 -198.1715 1.3897416e-10 1.1306689e-10 1.5881537e-10 1.450402e-10 -198.1715 0 Loop time of 5.77545 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499445 -198.171499445 -198.171499445 Force two-norm initial, final = 5.67992e-07 1.30683e-12 Force max component initial, final = 4.82674e-07 5.09603e-13 Final line search alpha, max atom move = 1 5.09603e-13 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3769 | 5.3769 | 5.3769 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070641 | 0.070641 | 0.070641 | 0.0 | 1.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.01 Other | | 0.327 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 234622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234622 -198.1715 -198.1715 2.7309899e-05 0.00015037183 1.4197966e-05 -8.26401e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234622 -198.1715 -198.1715 2.7309899e-05 0.00015037183 1.4197966e-05 -8.26401e-05 -198.1715 0 234697 -198.1715 -198.1715 7.4196522e-08 -1.8313359e-07 2.7641964e-07 1.2930352e-07 -198.1715 0 Loop time of 1.24625 on 1 procs for 75 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 = -198.171499418 -198.171499418 -198.171499418 Force two-norm initial, final = 5.67225e-07 2.41382e-09 Force max component initial, final = 4.82509e-07 8.86968e-10 Final line search alpha, max atom move = 0.5 4.43484e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037372 | 0.0037372 | 0.0037372 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.05229 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 234697 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234697 -198.1715 -198.1715 2.7379804e-05 0.00015022247 1.4453195e-05 -8.2536252e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234697 -198.1715 -198.1715 2.7379804e-05 0.00015022247 1.4453195e-05 -8.2536252e-05 -198.1715 0 234700 -198.1715 -198.1715 -1.8071374e-05 -6.1611151e-05 8.6573717e-05 -7.9176688e-05 -198.1715 0 234800 -198.1715 -198.1715 4.574357e-09 1.1716346e-08 -2.0994236e-08 2.3000961e-08 -198.1715 0 234887 -198.1715 -198.1715 -2.490898e-11 8.5239859e-10 1.0613804e-09 -1.9885059e-09 -198.1715 0 Loop time of 3.12632 on 1 procs for 190 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 = -198.171499391 -198.171499391 -198.171499391 Force two-norm initial, final = 5.66708e-07 1.03463e-11 Force max component initial, final = 4.8203e-07 6.38067e-12 Final line search alpha, max atom move = 1 6.38067e-12 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8344 | 2.8344 | 2.8344 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 3.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Other | | 0.1882 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 234887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234887 -198.1715 -198.1715 2.7301437e-05 0.00015044027 1.4156843e-05 -8.2692801e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234887 -198.1715 -198.1715 2.7301437e-05 0.00015044027 1.4156843e-05 -8.2692801e-05 -198.1715 0 234900 -198.1715 -198.1715 9.0290167e-08 2.5462038e-06 -2.5292966e-06 2.5396329e-07 -198.1715 0 235000 -198.1715 -198.1715 -1.0914078e-08 -9.5099811e-09 -1.3795059e-08 -9.4371929e-09 -198.1715 0 235100 -198.1715 -198.1715 2.9283607e-09 -3.591774e-09 2.0503391e-08 -8.126535e-09 -198.1715 0 235200 -198.1715 -198.1715 2.4380811e-09 2.0506206e-09 4.0166938e-09 1.2469291e-09 -198.1715 0 235228 -198.1715 -198.1715 -8.150736e-10 1.2945317e-09 -2.5032568e-09 -1.2364958e-09 -198.1715 0 Loop time of 5.60755 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499364 -198.171499364 -198.171499364 Force two-norm initial, final = 5.67482e-07 1.16398e-11 Force max component initial, final = 4.82729e-07 8.03239e-12 Final line search alpha, max atom move = 1 8.03239e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2162 | 5.2162 | 5.2162 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077774 | 0.077774 | 0.077774 | 0.0 | 1.39 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.01 Other | | 0.3128 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235228 -198.1715 -198.1715 2.7296505e-05 0.00015047461 1.4132181e-05 -8.2717275e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235228 -198.1715 -198.1715 2.7296505e-05 0.00015047461 1.4132181e-05 -8.2717275e-05 -198.1715 0 235300 -198.1715 -198.1715 8.5325674e-09 -3.2922755e-06 1.607214e-06 1.7106592e-06 -198.1715 0 235302 -198.1715 -198.1715 -1.1996688e-09 1.1635474e-07 -7.2216213e-08 -4.7737536e-08 -198.1715 0 Loop time of 1.22228 on 1 procs for 74 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499338 -198.171499338 -198.171499338 Force two-norm initial, final = 5.67607e-07 2.66801e-09 Force max component initial, final = 4.82839e-07 8.4566e-10 Final line search alpha, max atom move = 0.5 4.2283e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037048 | 0.0037048 | 0.0037048 | 0.0 | 0.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Other | | 0.07269 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235302 -198.1715 -198.1715 2.729198e-05 0.00015062351 1.4041458e-05 -8.2789029e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235302 -198.1715 -198.1715 2.729198e-05 0.00015062351 1.4041458e-05 -8.2789029e-05 -198.1715 0 235400 -198.1715 -198.1715 -3.6405699e-08 -1.4465143e-07 -9.2030905e-08 1.2746524e-07 -198.1715 0 235500 -198.1715 -198.1715 8.3177728e-08 1.4782697e-07 1.0647976e-07 -4.7735528e-09 -198.1715 0 235582 -198.1715 -198.1715 -1.6160914e-08 -1.2596039e-08 -1.6097086e-08 -1.9789616e-08 -198.1715 0 Loop time of 4.6103 on 1 procs for 280 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499311 -198.171499311 -198.171499311 Force two-norm initial, final = 5.68169e-07 1.01644e-10 Force max component initial, final = 4.83317e-07 6.35004e-11 Final line search alpha, max atom move = 1 6.35004e-11 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2794 | 4.2794 | 4.2794 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 2.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.020967 | 0.020967 | 0.020967 | 0.0 | 0.45 Other | | 0.1817 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235582 -198.1715 -198.1715 2.7272865e-05 0.00015052842 1.4076539e-05 -8.278636e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235582 -198.1715 -198.1715 2.7272865e-05 0.00015052842 1.4076539e-05 -8.278636e-05 -198.1715 0 235600 -198.1715 -198.1715 2.0888061e-08 2.8273977e-07 8.5875108e-06 -8.8075864e-06 -198.1715 0 235700 -198.1715 -198.1715 5.0088735e-09 1.334113e-08 2.514165e-08 -2.345616e-08 -198.1715 0 235800 -198.1715 -198.1715 1.9153472e-09 2.6984911e-09 1.4201219e-09 1.6274287e-09 -198.1715 0 235842 -198.1715 -198.1715 4.0680947e-10 8.4065156e-10 9.2275168e-10 -5.4297481e-10 -198.1715 0 Loop time of 4.27144 on 1 procs for 260 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499284 -198.171499284 -198.171499284 Force two-norm initial, final = 5.67845e-07 5.68501e-12 Force max component initial, final = 4.83012e-07 2.9609e-12 Final line search alpha, max atom move = 1 2.9609e-12 Iterations, force evaluations = 260 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9208 | 3.9208 | 3.9208 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 3.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.01 Other | | 0.1986 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235842 -198.1715 -198.1715 2.72853e-05 0.00015057576 1.4072513e-05 -8.2792368e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235842 -198.1715 -198.1715 2.72853e-05 0.00015057576 1.4072513e-05 -8.2792368e-05 -198.1715 0 235900 -198.1715 -198.1715 -3.1988545e-08 1.2673441e-07 -1.4902475e-07 -7.3675296e-08 -198.1715 0 235909 -198.1715 -198.1715 -1.6194433e-09 -3.2930316e-09 -1.7219948e-08 1.565465e-08 -198.1715 0 Loop time of 1.10354 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171499257 -198.171499257 -198.171499257 Force two-norm initial, final = 5.67982e-07 2.51224e-09 Force max component initial, final = 4.83164e-07 6.63665e-10 Final line search alpha, max atom move = 0.5 3.31832e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Other | | 0.07144 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235909 -198.1715 -198.1715 2.7279132e-05 0.00015060545 1.403335e-05 -8.2801399e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235909 -198.1715 -198.1715 2.7279132e-05 0.00015060545 1.403335e-05 -8.2801399e-05 -198.1715 0 235982 -198.1715 -198.1715 8.8313699e-09 3.3314413e-08 -1.5031816e-07 1.4349786e-07 -198.1715 0 Loop time of 1.22116 on 1 procs for 73 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17149923 -198.17149923 -198.17149923 Force two-norm initial, final = 5.68072e-07 1.13599e-09 Force max component initial, final = 4.83259e-07 4.82337e-10 Final line search alpha, max atom move = 0.5 2.41169e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Other | | 0.01119 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 235982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235982 -198.1715 -198.1715 2.7285407e-05 0.0001506759 1.3879229e-05 -8.2698906e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235982 -198.1715 -198.1715 2.7285407e-05 0.0001506759 1.3879229e-05 -8.2698906e-05 -198.1715 0 236000 -198.1715 -198.1715 -1.4638804e-07 6.5993871e-07 2.0638857e-05 -2.173796e-05 -198.1715 0 236024 -198.1715 -198.1715 8.2050225e-10 3.6892552e-08 7.5738194e-08 -1.1016924e-07 -198.1715 0 Loop time of 0.701513 on 1 procs for 42 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499204 -198.171499204 -198.171499204 Force two-norm initial, final = 5.68071e-07 7.97826e-09 Force max component initial, final = 4.83485e-07 1.9721e-09 Final line search alpha, max atom move = 1 1.9721e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65618 | 0.65618 | 0.65618 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020804 | 0.0020804 | 0.0020804 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.04315 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 236024 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236024 -198.1715 -198.1715 2.727325e-05 0.00015071337 1.4084225e-05 -8.2977844e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236024 -198.1715 -198.1715 2.727325e-05 0.00015071337 1.4084225e-05 -8.2977844e-05 -198.1715 0 236100 -198.1715 -198.1715 -3.4517282e-07 -7.0849557e-07 -1.0067513e-06 6.7972843e-07 -198.1715 0 236200 -198.1715 -198.1715 -2.2421699e-11 -1.1572409e-09 1.5759174e-09 -4.8594157e-10 -198.1715 0 236246 -198.1715 -198.1715 1.7711269e-11 8.26873e-11 3.0928792e-11 -6.0482284e-11 -198.1715 0 Loop time of 3.64262 on 1 procs for 222 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 = -198.171499177 -198.171499177 -198.171499177 Force two-norm initial, final = 5.68697e-07 7.64822e-13 Force max component initial, final = 4.83605e-07 2.65325e-13 Final line search alpha, max atom move = 1 2.65325e-13 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4012 | 3.4012 | 3.4012 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 2.99 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.01 Other | | 0.1321 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 236246 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236246 -198.1715 -198.1715 2.7268309e-05 0.00015071039 1.3987514e-05 -8.2892979e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236246 -198.1715 -198.1715 2.7268309e-05 0.00015071039 1.3987514e-05 -8.2892979e-05 -198.1715 0 236300 -198.1715 -198.1715 1.3553736e-08 2.7585169e-06 -2.7942892e-06 7.643349e-08 -198.1715 0 236400 -198.1715 -198.1715 -1.5570233e-06 -1.1713338e-06 -1.3307314e-06 -2.1690047e-06 -198.1715 0 236500 -198.1715 -198.1715 1.3710214e-07 4.5824013e-07 4.6328205e-07 -5.1021576e-07 -198.1715 0 236527 -198.1715 -198.1715 -1.7663324e-07 -4.9575939e-07 -4.9992946e-07 4.6578914e-07 -198.1715 0 Loop time of 4.61739 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149915 -198.17149915 -198.17149915 Force two-norm initial, final = 5.68481e-07 2.91987e-09 Force max component initial, final = 4.83596e-07 1.60416e-09 Final line search alpha, max atom move = 1 1.60416e-09 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2499 | 4.2499 | 4.2499 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 2.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01 Other | | 0.255 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 236527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236527 -198.1715 -198.1715 2.708752e-05 0.00015024844 1.3466528e-05 -8.2452408e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236527 -198.1715 -198.1715 2.708752e-05 0.00015024844 1.3466528e-05 -8.2452408e-05 -198.1715 0 236600 -198.1715 -198.1715 -5.2969228e-07 -1.7998819e-06 1.7477374e-06 -1.5369323e-06 -198.1715 0 236700 -198.1715 -198.1715 -1.4797201e-07 -3.5095814e-07 -6.6507835e-09 -8.6307096e-08 -198.1715 0 236800 -198.1715 -198.1715 -2.6026995e-08 -2.1115912e-08 -4.5800349e-08 -1.1164725e-08 -198.1715 0 236868 -198.1715 -198.1715 -2.1327858e-09 -3.2816035e-09 -4.9603209e-09 1.8435668e-09 -198.1715 0 Loop time of 5.51475 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499123 -198.171499123 -198.171499123 Force two-norm initial, final = 5.66455e-07 2.02704e-11 Force max component initial, final = 4.82113e-07 1.59166e-11 Final line search alpha, max atom move = 1 1.59166e-11 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0298 | 5.0298 | 5.0298 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 2.44 Output | 0.020485 | 0.020485 | 0.020485 | 0.0 | 0.37 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.3291 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 236868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236868 -198.1715 -198.1715 2.7257839e-05 0.0001507747 1.394048e-05 -8.294166e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236868 -198.1715 -198.1715 2.7257839e-05 0.0001507747 1.394048e-05 -8.294166e-05 -198.1715 0 236900 -198.1715 -198.1715 1.3540041e-05 1.3773489e-05 1.3600611e-05 1.3246024e-05 -198.1715 0 236986 -198.1715 -198.1715 6.5588846e-07 1.0431697e-06 1.143255e-06 -2.1875928e-07 -198.1715 0 Loop time of 1.93101 on 1 procs for 118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499097 -198.171499097 -198.171499097 Force two-norm initial, final = 5.68719e-07 6.06253e-09 Force max component initial, final = 4.83802e-07 3.66845e-09 Final line search alpha, max atom move = 1 3.66845e-09 Iterations, force evaluations = 118 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8133 | 1.8133 | 1.8133 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 1.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Other | | 0.09543 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 236986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236986 -198.1715 -198.1715 2.7911749e-05 0.00015185507 1.506765e-05 -8.3187471e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236986 -198.1715 -198.1715 2.7911749e-05 0.00015185507 1.506765e-05 -8.3187471e-05 -198.1715 0 237000 -198.1715 -198.1715 -4.1154193e-08 -5.4526823e-06 5.8193146e-06 -4.9009494e-07 -198.1715 0 237100 -198.1715 -198.1715 -1.2890817e-09 -2.8184599e-09 -1.2041913e-09 1.5540614e-10 -198.1715 0 237155 -198.1715 -198.1715 -1.1411683e-09 -7.3968905e-10 -1.3958989e-09 -1.287917e-09 -198.1715 0 Loop time of 2.80219 on 1 procs for 169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149907 -198.17149907 -198.17149907 Force two-norm initial, final = 5.7235e-07 7.88046e-12 Force max component initial, final = 4.87269e-07 4.47913e-12 Final line search alpha, max atom move = 1 4.47913e-12 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5467 | 2.5467 | 2.5467 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049295 | 0.049295 | 0.049295 | 0.0 | 1.76 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Other | | 0.2057 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 237155 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237155 -198.1715 -198.1715 2.7250561e-05 0.00015084504 1.390193e-05 -8.2995283e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237155 -198.1715 -198.1715 2.7250561e-05 0.00015084504 1.390193e-05 -8.2995283e-05 -198.1715 0 237200 -198.1715 -198.1715 1.7095993e-07 2.7338872e-06 3.8788181e-08 -2.2597956e-06 -198.1715 0 237300 -198.1715 -198.1715 9.3269679e-09 1.9423713e-08 -2.7061413e-08 3.5618604e-08 -198.1715 0 237321 -198.1715 -198.1715 -2.3197947e-08 -7.1928597e-09 -6.4873209e-08 2.4722285e-09 -198.1715 0 Loop time of 2.75352 on 1 procs for 166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171499043 -198.171499043 -198.171499043 Force two-norm initial, final = 5.68984e-07 2.1046e-10 Force max component initial, final = 4.84028e-07 2.08164e-10 Final line search alpha, max atom move = 1 2.08164e-10 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5805 | 2.5805 | 2.5805 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082331 | 0.0082331 | 0.0082331 | 0.0 | 0.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Other | | 0.1644 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 237321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237321 -198.1715 -198.1715 2.7224382e-05 0.00015087246 1.3817457e-05 -8.3016776e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237321 -198.1715 -198.1715 2.7224382e-05 0.00015087246 1.3817457e-05 -8.3016776e-05 -198.1715 0 237334 -198.1715 -198.1715 2.7204425e-08 9.3044992e-07 1.421158e-06 -2.2699946e-06 -198.1715 0 Loop time of 0.213741 on 1 procs for 13 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 = -198.171499016 -198.171499016 -198.171499016 Force two-norm initial, final = 5.6907e-07 1.68874e-08 Force max component initial, final = 4.84116e-07 7.2839e-09 Final line search alpha, max atom move = 1 7.2839e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19057 | 0.19057 | 0.19057 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Other | | 0.02248 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 237334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237334 -198.1715 -198.1715 2.7270615e-05 0.00015184391 1.5282423e-05 -8.5314482e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237334 -198.1715 -198.1715 2.7270615e-05 0.00015184391 1.5282423e-05 -8.5314482e-05 -198.1715 0 237400 -198.1715 -198.1715 -1.5407612e-05 -1.4591607e-05 -1.4594884e-05 -1.7036344e-05 -198.1715 0 237500 -198.1715 -198.1715 -1.8595073e-09 -8.3854683e-09 -2.905849e-09 5.7127954e-09 -198.1715 0 237600 -198.1715 -198.1715 -1.01834e-09 1.3442202e-09 -3.2733766e-09 -1.1258634e-09 -198.1715 0 237693 -198.1715 -198.1715 -2.7052267e-10 5.610488e-10 2.6052736e-10 -1.6331442e-09 -198.1715 0 Loop time of 5.92903 on 1 procs for 359 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149899 -198.17149899 -198.17149899 Force two-norm initial, final = 5.75746e-07 7.25041e-12 Force max component initial, final = 4.87233e-07 5.24039e-12 Final line search alpha, max atom move = 1 5.24039e-12 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4595 | 5.4595 | 5.4595 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1892 | 0.1892 | 0.1892 | 0.0 | 3.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.2795 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 237693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237693 -198.1715 -198.1715 2.7239004e-05 0.00015094791 1.3840505e-05 -8.30714e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237693 -198.1715 -198.1715 2.7239004e-05 0.00015094791 1.3840505e-05 -8.30714e-05 -198.1715 0 237700 -198.1715 -198.1715 3.0910242e-06 6.5016479e-06 -6.1382441e-05 6.4153865e-05 -198.1715 0 237800 -198.1715 -198.1715 5.1922492e-08 3.051364e-07 1.9641295e-07 -3.4578188e-07 -198.1715 0 237900 -198.1715 -198.1715 2.8889424e-07 -5.5015578e-07 4.3360772e-07 9.8323077e-07 -198.1715 0 237951 -198.1715 -198.1715 -9.7164203e-08 -6.9284339e-09 -1.3144053e-07 -1.5312365e-07 -198.1715 0 Loop time of 4.26172 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498963 -198.171498963 -198.171498963 Force two-norm initial, final = 5.69365e-07 6.50134e-10 Force max component initial, final = 4.84358e-07 4.91339e-10 Final line search alpha, max atom move = 1 4.91339e-10 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9269 | 3.9269 | 3.9269 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069906 | 0.069906 | 0.069906 | 0.0 | 1.64 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.01 Other | | 0.2643 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 237951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237951 -198.1715 -198.1715 2.7137981e-05 0.00015097432 1.3687796e-05 -8.324817e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237951 -198.1715 -198.1715 2.7137981e-05 0.00015097432 1.3687796e-05 -8.324817e-05 -198.1715 0 238000 -198.1715 -198.1715 -2.1791994e-09 3.3120939e-06 3.3465898e-06 -6.6652213e-06 -198.1715 0 238077 -198.1715 -198.1715 5.5133297e-09 9.2501408e-09 3.2734664e-09 4.0163818e-09 -198.1715 0 Loop time of 2.10571 on 1 procs for 126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498936 -198.171498936 -198.171498936 Force two-norm initial, final = 5.69668e-07 4.74568e-11 Force max component initial, final = 4.84443e-07 2.96816e-11 Final line search alpha, max atom move = 1 2.96816e-11 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046997 | 0.046997 | 0.046997 | 0.0 | 2.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Other | | 0.1176 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 238077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238077 -198.1715 -198.1715 2.7236484e-05 0.00015102431 1.380148e-05 -8.311634e-05 -198.1715 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 838860.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238077 -198.1715 -198.1715 2.7236484e-05 0.00015102431 1.380148e-05 -8.311634e-05 -198.1715 0 238100 -198.1715 -198.1715 -1.203548e-07 1.4953161e-05 1.0012958e-05 -2.5327184e-05 -198.1715 0 238200 -198.1715 -198.1715 1.9687478e-09 7.5529267e-09 -4.1265864e-09 2.4799031e-09 -198.1715 0 238300 -198.1715 -198.1715 -5.1817723e-10 -1.7487269e-10 -1.3445348e-09 -3.5124242e-11 -198.1715 0 238339 -198.1715 -198.1715 -5.0650787e-10 -7.5364895e-10 -9.2024645e-10 1.5437179e-10 -198.1715 0 Loop time of 4.31274 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149891 -198.17149891 -198.17149891 Force two-norm initial, final = 5.69633e-07 4.35326e-12 Force max component initial, final = 4.84603e-07 2.95286e-12 Final line search alpha, max atom move = 1 2.95286e-12 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0427 | 4.0427 | 4.0427 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 2.48 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.48 Other | | 0.1422 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 238339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238339 -198.1715 -198.1715 2.7226331e-05 0.00015104817 1.3776261e-05 -8.3145435e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238339 -198.1715 -198.1715 2.7226331e-05 0.00015104817 1.3776261e-05 -8.3145435e-05 -198.1715 0 238400 -198.1715 -198.1715 5.685262e-08 3.1946871e-07 -9.3102738e-08 -5.5808113e-08 -198.1715 0 238500 -198.1715 -198.1715 8.3896263e-09 1.7129051e-08 4.0460028e-09 3.9938249e-09 -198.1715 0 238600 -198.1715 -198.1715 -7.375452e-09 2.6647555e-09 -1.1592112e-08 -1.3198999e-08 -198.1715 0 238700 -198.1715 -198.1715 -1.8849568e-10 -2.3583812e-12 -1.7185791e-09 1.1554504e-09 -198.1715 0 238744 -198.1715 -198.1715 8.7373989e-11 -8.7905317e-11 1.143949e-12 3.4888333e-10 -198.1715 0 Loop time of 6.62116 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498883 -198.171498883 -198.171498883 Force two-norm initial, final = 5.69736e-07 1.49115e-12 Force max component initial, final = 4.8468e-07 1.11949e-12 Final line search alpha, max atom move = 1 1.11949e-12 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0242 | 6.0242 | 6.0242 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081201 | 0.081201 | 0.081201 | 0.0 | 1.23 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.5149 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 238744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238744 -198.1715 -198.1715 2.7222764e-05 0.00015108269 1.3756135e-05 -8.3170531e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238744 -198.1715 -198.1715 2.7222764e-05 0.00015108269 1.3756135e-05 -8.3170531e-05 -198.1715 0 238800 -198.1715 -198.1715 3.2934429e-07 2.070552e-06 3.3132667e-06 -4.3957858e-06 -198.1715 0 238846 -198.1715 -198.1715 3.4628474e-09 5.7912217e-11 -3.3160996e-09 1.3646729e-08 -198.1715 0 Loop time of 1.66854 on 1 procs for 102 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 = -198.171498856 -198.171498856 -198.171498856 Force two-norm initial, final = 5.69863e-07 5.61097e-11 Force max component initial, final = 4.8479e-07 4.37893e-11 Final line search alpha, max atom move = 1 4.37893e-11 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5703 | 1.5703 | 1.5703 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049531 | 0.0049531 | 0.0049531 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Other | | 0.09301 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 238846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238846 -198.1715 -198.1715 2.7221996e-05 0.00015111666 1.3731781e-05 -8.318245e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238846 -198.1715 -198.1715 2.7221996e-05 0.00015111666 1.3731781e-05 -8.318245e-05 -198.1715 0 238900 -198.1715 -198.1715 -6.5008638e-08 -8.526221e-06 -6.7459289e-06 1.5077124e-05 -198.1715 0 238930 -198.1715 -198.1715 1.4174024e-07 2.4745174e-07 3.0060098e-07 -1.22832e-07 -198.1715 0 Loop time of 1.38437 on 1 procs for 84 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149883 -198.17149883 -198.17149883 Force two-norm initial, final = 5.6997e-07 1.31765e-09 Force max component initial, final = 4.84899e-07 9.64561e-10 Final line search alpha, max atom move = 1 9.64561e-10 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065157 | 0.065157 | 0.065157 | 0.0 | 4.71 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Other | | 0.03346 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 238930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238930 -198.1715 -198.1715 2.7356119e-05 0.00015139791 1.4014656e-05 -8.3344204e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238930 -198.1715 -198.1715 2.7356119e-05 0.00015139791 1.4014656e-05 -8.3344204e-05 -198.1715 0 239000 -198.1715 -198.1715 8.7191643e-06 1.4742453e-05 -9.1776175e-07 1.2332801e-05 -198.1715 0 239070 -198.1715 -198.1715 -1.4431376e-06 -2.2798141e-06 -2.1338551e-06 8.4256382e-08 -198.1715 0 Loop time of 2.30355 on 1 procs for 140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498803 -198.171498803 -198.171498803 Force two-norm initial, final = 5.71057e-07 1.00706e-08 Force max component initial, final = 4.85802e-07 7.31541e-09 Final line search alpha, max atom move = 1 7.31541e-09 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0753 | 2.0753 | 2.0753 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023244 | 0.023244 | 0.023244 | 0.0 | 1.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Other | | 0.2047 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239070 -198.1715 -198.1715 2.5767099e-05 0.00014890451 1.1559199e-05 -8.3162408e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239070 -198.1715 -198.1715 2.5767099e-05 0.00014890451 1.1559199e-05 -8.3162408e-05 -198.1715 0 239100 -198.1715 -198.1715 -1.4241335e-07 -5.2130469e-07 1.2809117e-06 -1.186847e-06 -198.1715 0 239200 -198.1715 -198.1715 -2.4144426e-08 2.1530089e-08 -6.5174212e-08 -2.8789154e-08 -198.1715 0 239231 -198.1715 -198.1715 -5.4731103e-09 -1.8226835e-08 1.5525134e-08 -1.371763e-08 -198.1715 0 Loop time of 2.65746 on 1 procs for 161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498777 -198.171498777 -198.171498777 Force two-norm initial, final = 5.63379e-07 1.10545e-10 Force max component initial, final = 4.77801e-07 5.84858e-11 Final line search alpha, max atom move = 1 5.84858e-11 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5427 | 2.5427 | 2.5427 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028399 | 0.028399 | 0.028399 | 0.0 | 1.07 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Other | | 0.08595 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239231 -198.1715 -198.1715 2.7200614e-05 0.0001512 1.3687497e-05 -8.3285652e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239231 -198.1715 -198.1715 2.7200614e-05 0.0001512 1.3687497e-05 -8.3285652e-05 -198.1715 0 239254 -198.1715 -198.1715 -6.283853e-07 -1.6288132e-05 -4.8946559e-06 1.9297632e-05 -198.1715 0 Loop time of 0.374819 on 1 procs for 23 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 = -198.17149875 -198.17149875 -198.17149875 Force two-norm initial, final = 5.70341e-07 8.27866e-08 Force max component initial, final = 4.85167e-07 6.19218e-08 Final line search alpha, max atom move = 1 6.19218e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37001 | 0.37001 | 0.37001 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Other | | 0.003602 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239254 -198.1715 -198.1715 2.6573558e-05 0.00013496397 8.7563039e-06 -6.3999595e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239254 -198.1715 -198.1715 2.6573558e-05 0.00013496397 8.7563039e-06 -6.3999595e-05 -198.1715 0 239300 -198.1715 -198.1715 2.7100314e-08 -1.7004806e-06 -1.4172138e-06 3.1989953e-06 -198.1715 0 239400 -198.1715 -198.1715 -8.7655489e-08 -1.5989478e-07 -1.4745313e-07 4.438145e-08 -198.1715 0 239488 -198.1715 -198.1715 2.0419021e-07 3.1790074e-07 2.9815904e-07 -3.489143e-09 -198.1715 0 Loop time of 3.88118 on 1 procs for 234 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 = -198.171498723 -198.171498723 -198.171498723 Force two-norm initial, final = 4.97093e-07 1.40156e-09 Force max component initial, final = 4.33069e-07 1.02007e-09 Final line search alpha, max atom move = 1 1.02007e-09 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5889 | 3.5889 | 3.5889 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 3.44 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.01 Other | | 0.1582 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239488 -198.1715 -198.1715 2.7402014e-05 0.00015160384 1.3928125e-05 -8.332592e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239488 -198.1715 -198.1715 2.7402014e-05 0.00015160384 1.3928125e-05 -8.332592e-05 -198.1715 0 239500 -198.1715 -198.1715 8.1779123e-07 -2.3758638e-06 4.0086077e-06 8.2062979e-07 -198.1715 0 239600 -198.1715 -198.1715 1.4820668e-10 -4.9530802e-09 4.08427e-09 1.3134302e-09 -198.1715 0 239635 -198.1715 -198.1715 3.220258e-09 2.2526082e-08 -5.1387466e-09 -7.7265611e-09 -198.1715 0 Loop time of 2.43133 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498697 -198.171498697 -198.171498697 Force two-norm initial, final = 5.71566e-07 7.8802e-11 Force max component initial, final = 4.86463e-07 7.22811e-11 Final line search alpha, max atom move = 1 7.22811e-11 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2013 | 2.2013 | 2.2013 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 4.49 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Other | | 0.1205 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239635 -198.1715 -198.1715 2.7196846e-05 0.00015134232 1.3603727e-05 -8.335551e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239635 -198.1715 -198.1715 2.7196846e-05 0.00015134232 1.3603727e-05 -8.335551e-05 -198.1715 0 239671 -198.1715 -198.1715 4.6860986e-06 4.7556534e-06 4.8338609e-06 4.4687816e-06 -198.1715 0 Loop time of 0.61263 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149867 -198.17149867 -198.17149867 Force two-norm initial, final = 5.70817e-07 2.65172e-08 Force max component initial, final = 4.85623e-07 1.55108e-08 Final line search alpha, max atom move = 1 1.55108e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54401 | 0.54401 | 0.54401 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Other | | 0.04641 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239671 -198.1715 -198.1715 3.1875607e-05 0.00015610929 1.8421729e-05 -7.8904199e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239671 -198.1715 -198.1715 3.1875607e-05 0.00015610929 1.8421729e-05 -7.8904199e-05 -198.1715 0 239700 -198.1715 -198.1715 -2.1573339e-05 -7.0582586e-06 -1.0054646e-05 -4.7607113e-05 -198.1715 0 239800 -198.1715 -198.1715 1.06779e-06 2.0952945e-06 1.8589028e-06 -7.5082731e-07 -198.1715 0 239900 -198.1715 -198.1715 -1.9148255e-08 4.0092314e-09 -3.6764299e-08 -2.4689696e-08 -198.1715 0 239996 -198.1715 -198.1715 8.6226323e-10 2.8386382e-09 -1.5635988e-10 -9.548865e-11 -198.1715 0 Loop time of 5.36738 on 1 procs for 325 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 = -198.171498644 -198.171498644 -198.171498644 Force two-norm initial, final = 5.78878e-07 1.01461e-11 Force max component initial, final = 5.0092e-07 9.10855e-12 Final line search alpha, max atom move = 1 9.10855e-12 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9372 | 4.9372 | 4.9372 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 0.68 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.3927 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 239996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239996 -198.1715 -198.1715 2.7186209e-05 0.00015139033 1.356665e-05 -8.3398356e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239996 -198.1715 -198.1715 2.7186209e-05 0.00015139033 1.356665e-05 -8.3398356e-05 -198.1715 0 240000 -198.1715 -198.1715 8.2893034e-10 4.697761e-08 -8.398393e-08 3.949311e-08 -198.1715 0 240100 -198.1715 -198.1715 -3.7494768e-08 2.3828091e-08 -8.0912823e-08 -5.5399573e-08 -198.1715 0 240200 -198.1715 -198.1715 -6.4105043e-10 -5.3664806e-10 -5.3160544e-10 -8.5489779e-10 -198.1715 0 240233 -198.1715 -198.1715 -5.5463598e-10 -5.6190374e-10 -9.6323752e-10 -1.3876668e-10 -198.1715 0 Loop time of 3.85427 on 1 procs for 237 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498617 -198.171498617 -198.171498617 Force two-norm initial, final = 5.71004e-07 4.22207e-12 Force max component initial, final = 4.85777e-07 3.09081e-12 Final line search alpha, max atom move = 1 3.09081e-12 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.561 | 3.561 | 3.561 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089316 | 0.089316 | 0.089316 | 0.0 | 2.32 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01 Other | | 0.2034 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240233 -198.1715 -198.1715 2.7180652e-05 0.00015142078 1.3544855e-05 -8.3423683e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240233 -198.1715 -198.1715 2.7180652e-05 0.00015142078 1.3544855e-05 -8.3423683e-05 -198.1715 0 240270 -198.1715 -198.1715 -3.6936063e-09 -3.2063576e-08 -9.7168362e-08 1.1815112e-07 -198.1715 0 Loop time of 0.60937 on 1 procs for 37 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171498591 -198.171498591 -198.171498591 Force two-norm initial, final = 5.71121e-07 5.00466e-09 Force max component initial, final = 4.85875e-07 2.04822e-09 Final line search alpha, max atom move = 0.5 1.02411e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54454 | 0.54454 | 0.54454 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.06289 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240270 -198.1715 -198.1715 2.7173369e-05 0.00015142319 1.3427571e-05 -8.3330659e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240270 -198.1715 -198.1715 2.7173369e-05 0.00015142319 1.3427571e-05 -8.3330659e-05 -198.1715 0 240300 -198.1715 -198.1715 -2.2144319e-08 7.7788109e-07 5.398496e-07 -1.3841636e-06 -198.1715 0 240361 -198.1715 -198.1715 -2.2567378e-09 -1.0083968e-09 -2.3969473e-09 -3.3648693e-09 -198.1715 0 Loop time of 1.50384 on 1 procs for 91 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 = -198.171498564 -198.171498564 -198.171498564 Force two-norm initial, final = 5.70981e-07 3.59296e-11 Force max component initial, final = 4.85883e-07 1.5932e-11 Final line search alpha, max atom move = 1 1.5932e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3912 | 1.3912 | 1.3912 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 1.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Other | | 0.09165 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240361 -198.1715 -198.1715 2.7170658e-05 0.00015148809 1.3501335e-05 -8.3477454e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240361 -198.1715 -198.1715 2.7170658e-05 0.00015148809 1.3501335e-05 -8.3477454e-05 -198.1715 0 240400 -198.1715 -198.1715 1.1984134e-08 5.4189666e-08 -3.2877986e-08 1.4640723e-08 -198.1715 0 240403 -198.1715 -198.1715 -7.6907667e-08 -3.9236779e-07 -4.7846281e-07 6.401076e-07 -198.1715 0 Loop time of 0.686001 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498538 -198.171498538 -198.171498538 Force two-norm initial, final = 5.71376e-07 7.88786e-09 Force max component initial, final = 4.86091e-07 2.05396e-09 Final line search alpha, max atom move = 1 2.05396e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63654 | 0.63654 | 0.63654 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Other | | 0.0472 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240403 -198.1715 -198.1715 2.7091847e-05 0.00015113057 1.3004202e-05 -8.285923e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240403 -198.1715 -198.1715 2.7091847e-05 0.00015113057 1.3004202e-05 -8.285923e-05 -198.1715 0 240463 -198.1715 -198.1715 -4.7683009e-08 1.1163849e-06 -1.2496196e-06 -9.8143924e-09 -198.1715 0 Loop time of 0.990017 on 1 procs for 60 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498511 -198.171498511 -198.171498511 Force two-norm initial, final = 5.69438e-07 7.29277e-09 Force max component initial, final = 4.84944e-07 4.00975e-09 Final line search alpha, max atom move = 1 4.00975e-09 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92029 | 0.92029 | 0.92029 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Other | | 0.0462 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240463 -198.1715 -198.1715 2.7116945e-05 0.00015267319 1.221208e-05 -8.3534431e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240463 -198.1715 -198.1715 2.7116945e-05 0.00015267319 1.221208e-05 -8.3534431e-05 -198.1715 0 240483 -198.1715 -198.1715 1.8304121e-05 2.4750476e-05 2.0180307e-06 2.8143857e-05 -198.1715 0 Loop time of 0.330355 on 1 procs for 20 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 = -198.171498485 -198.171498485 -198.171498485 Force two-norm initial, final = 5.74435e-07 1.20733e-07 Force max component initial, final = 4.89894e-07 9.03073e-08 Final line search alpha, max atom move = 1 9.03073e-08 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30582 | 0.30582 | 0.30582 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Other | | 0.02348 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240483 -198.1715 -198.1715 4.5464612e-05 0.00017634117 1.5458668e-05 -5.5406004e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240483 -198.1715 -198.1715 4.5464612e-05 0.00017634117 1.5458668e-05 -5.5406004e-05 -198.1715 0 240500 -198.1715 -198.1715 -7.9535005e-09 -3.6766454e-08 -3.0092824e-08 4.2998776e-08 -198.1715 0 240600 -198.1715 -198.1715 2.6323311e-08 1.8110114e-08 2.1690987e-08 3.916883e-08 -198.1715 0 240700 -198.1715 -198.1715 2.9296196e-09 1.1390202e-09 -3.8459177e-10 8.0344305e-09 -198.1715 0 240741 -198.1715 -198.1715 -2.9294768e-09 -3.2679473e-09 -7.8875826e-10 -4.7317248e-09 -198.1715 0 Loop time of 4.26111 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498458 -198.171498458 -198.171498458 Force two-norm initial, final = 6.09004e-07 2.32204e-11 Force max component initial, final = 5.65839e-07 1.5183e-11 Final line search alpha, max atom move = 1 1.5183e-11 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9671 | 3.9671 | 3.9671 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073902 | 0.073902 | 0.073902 | 0.0 | 1.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.020917 | 0.020917 | 0.020917 | 0.0 | 0.49 Other | | 0.1991 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240741 -198.1715 -198.1715 2.7153395e-05 0.00015162125 1.3418797e-05 -8.3579863e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240741 -198.1715 -198.1715 2.7153395e-05 0.00015162125 1.3418797e-05 -8.3579863e-05 -198.1715 0 240758 -198.1715 -198.1715 -1.107361e-08 -8.6735335e-07 9.4037662e-07 -1.062441e-07 -198.1715 0 Loop time of 0.301991 on 1 procs for 17 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 = -198.171498432 -198.171498432 -198.171498432 Force two-norm initial, final = 5.71876e-07 1.14012e-08 Force max component initial, final = 4.86518e-07 3.55133e-09 Final line search alpha, max atom move = 1 3.55133e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2984 | 0.2984 | 0.2984 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Other | | 0.002705 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240758 -198.1715 -198.1715 2.7141112e-05 0.00015079099 1.4338991e-05 -8.3706646e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240758 -198.1715 -198.1715 2.7141112e-05 0.00015079099 1.4338991e-05 -8.3706646e-05 -198.1715 0 240800 -198.1715 -198.1715 2.4537574e-06 2.4970324e-06 2.6713739e-06 2.192866e-06 -198.1715 0 240818 -198.1715 -198.1715 1.7302658e-05 1.6701213e-05 1.7623426e-05 1.7583334e-05 -198.1715 0 Loop time of 0.98219 on 1 procs for 60 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498405 -198.171498405 -198.171498405 Force two-norm initial, final = 5.70135e-07 9.63046e-08 Force max component initial, final = 4.83854e-07 5.65496e-08 Final line search alpha, max atom move = 1 5.65496e-08 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85189 | 0.85189 | 0.85189 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Other | | 0.1068 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 240818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240818 -198.1715 -198.1715 4.445068e-05 0.00016839345 3.1000973e-05 -6.6042382e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240818 -198.1715 -198.1715 4.445068e-05 0.00016839345 3.1000973e-05 -6.6042382e-05 -198.1715 0 240900 -198.1715 -198.1715 -1.2352281e-08 -1.7880307e-08 -5.7163782e-09 -1.3460158e-08 -198.1715 0 241000 -198.1715 -198.1715 -2.0282911e-08 -3.1172478e-08 -1.6438431e-08 -1.3237824e-08 -198.1715 0 241016 -198.1715 -198.1715 -6.1224158e-09 8.4648427e-09 -4.0785567e-10 -2.6424234e-08 -198.1715 0 Loop time of 3.24858 on 1 procs for 198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498379 -198.171498379 -198.171498379 Force two-norm initial, final = 6.02792e-07 8.97491e-11 Force max component initial, final = 5.40337e-07 8.47894e-11 Final line search alpha, max atom move = 1 8.47894e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0698 | 3.0698 | 3.0698 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.01 Other | | 0.1522 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241016 -198.1715 -198.1715 2.7137759e-05 0.00015173451 1.3356087e-05 -8.3677318e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241016 -198.1715 -198.1715 2.7137759e-05 0.00015173451 1.3356087e-05 -8.3677318e-05 -198.1715 0 241088 -198.1715 -198.1715 -7.0692523e-09 4.6130289e-08 -6.4538415e-08 -2.7996314e-09 -198.1715 0 Loop time of 1.17522 on 1 procs for 72 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 = -198.171498352 -198.171498352 -198.171498352 Force two-norm initial, final = 5.72319e-07 1.59951e-09 Force max component initial, final = 4.86882e-07 4.36226e-10 Final line search alpha, max atom move = 0.5 2.18113e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056437 | 0.056437 | 0.056437 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Other | | 0.05163 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241088 -198.1715 -198.1715 2.7132674e-05 0.00015180608 1.3270941e-05 -8.3678999e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241088 -198.1715 -198.1715 2.7132674e-05 0.00015180608 1.3270941e-05 -8.3678999e-05 -198.1715 0 241100 -198.1715 -198.1715 -4.0525912e-07 -4.3509192e-06 6.8277053e-07 2.4523713e-06 -198.1715 0 241200 -198.1715 -198.1715 -1.9879819e-07 -1.2688975e-07 -5.4790368e-07 7.8398876e-08 -198.1715 0 241225 -198.1715 -198.1715 -2.9539738e-08 -2.938287e-08 -5.1929772e-08 -7.3065719e-09 -198.1715 0 Loop time of 2.23989 on 1 procs for 137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498326 -198.171498326 -198.171498326 Force two-norm initial, final = 5.72553e-07 2.28847e-10 Force max component initial, final = 4.87112e-07 1.66631e-10 Final line search alpha, max atom move = 1 1.66631e-10 Iterations, force evaluations = 137 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0323 | 2.0323 | 2.0323 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047586 | 0.047586 | 0.047586 | 0.0 | 2.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Other | | 0.1597 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241225 -198.1715 -198.1715 2.7106038e-05 0.00015176439 1.3262496e-05 -8.3708776e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241225 -198.1715 -198.1715 2.7106038e-05 0.00015176439 1.3262496e-05 -8.3708776e-05 -198.1715 0 241300 -198.1715 -198.1715 -5.243269e-07 4.2798364e-06 -1.7419771e-06 -4.11084e-06 -198.1715 0 241400 -198.1715 -198.1715 -6.0171804e-09 7.0391722e-08 1.9216628e-07 -2.8060954e-07 -198.1715 0 241469 -198.1715 -198.1715 9.0975764e-10 3.1286461e-09 -3.5549351e-09 3.155562e-09 -198.1715 0 Loop time of 4.00058 on 1 procs for 244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1714983 -198.1714983 -198.1714983 Force two-norm initial, final = 5.72426e-07 2.00655e-11 Force max component initial, final = 4.86978e-07 1.1407e-11 Final line search alpha, max atom move = 1 1.1407e-11 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7184 | 3.7184 | 3.7184 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069064 | 0.069064 | 0.069064 | 0.0 | 1.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Other | | 0.2125 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241469 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241469 -198.1715 -198.1715 2.7132336e-05 0.0001518308 1.3289825e-05 -8.372362e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241469 -198.1715 -198.1715 2.7132336e-05 0.0001518308 1.3289825e-05 -8.372362e-05 -198.1715 0 241500 -198.1715 -198.1715 -1.289743e-06 -1.3654847e-06 -1.1957101e-06 -1.3080343e-06 -198.1715 0 241600 -198.1715 -198.1715 -1.0569449e-09 -8.3430667e-10 -1.0763739e-09 -1.2601542e-09 -198.1715 0 241700 -198.1715 -198.1715 -6.9847005e-10 -9.4537462e-10 7.1577907e-13 -1.1507513e-09 -198.1715 0 241728 -198.1715 -198.1715 -3.1323878e-09 -5.7894465e-09 -4.9869128e-09 1.379196e-09 -198.1715 0 Loop time of 4.26868 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498273 -198.171498273 -198.171498273 Force two-norm initial, final = 5.72638e-07 2.49496e-11 Force max component initial, final = 4.87191e-07 1.8577e-11 Final line search alpha, max atom move = 1 1.8577e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9948 | 3.9948 | 3.9948 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053658 | 0.053658 | 0.053658 | 0.0 | 1.26 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.01 Other | | 0.2196 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241728 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241728 -198.1715 -198.1715 2.7124148e-05 0.00015185574 1.3267376e-05 -8.3750676e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241728 -198.1715 -198.1715 2.7124148e-05 0.00015185574 1.3267376e-05 -8.3750676e-05 -198.1715 0 241800 -198.1715 -198.1715 2.8006824e-08 1.2240066e-07 1.6859962e-07 -2.0697981e-07 -198.1715 0 241900 -198.1715 -198.1715 6.3857185e-10 -3.7706134e-09 1.2839303e-08 -7.1529743e-09 -198.1715 0 241975 -198.1715 -198.1715 1.4427763e-09 -4.5838902e-10 1.919926e-09 2.866792e-09 -198.1715 0 Loop time of 4.07184 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498247 -198.171498247 -198.171498247 Force two-norm initial, final = 5.72742e-07 1.63545e-11 Force max component initial, final = 4.87271e-07 9.19889e-12 Final line search alpha, max atom move = 1 9.19889e-12 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7314 | 3.7314 | 3.7314 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 2.60 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Other | | 0.2338 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 241975 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241975 -198.1715 -198.1715 2.7124596e-05 0.00015189494 1.325327e-05 -8.3774428e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241975 -198.1715 -198.1715 2.7124596e-05 0.00015189494 1.325327e-05 -8.3774428e-05 -198.1715 0 242000 -198.1715 -198.1715 4.7606565e-07 3.1359979e-06 2.4395126e-06 -4.1473135e-06 -198.1715 0 242100 -198.1715 -198.1715 9.0534878e-09 1.3926324e-07 -1.2255491e-07 1.0452129e-08 -198.1715 0 242200 -198.1715 -198.1715 -2.169984e-09 -1.2962394e-08 -5.3567943e-09 1.1809236e-08 -198.1715 0 242225 -198.1715 -198.1715 -3.6055304e-09 2.2443421e-09 -6.6866416e-10 -1.2392269e-08 -198.1715 0 Loop time of 4.13897 on 1 procs for 250 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17149822 -198.17149822 -198.17149822 Force two-norm initial, final = 5.72882e-07 4.14907e-11 Force max component initial, final = 4.87397e-07 3.9764e-11 Final line search alpha, max atom move = 1 3.9764e-11 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.871 | 3.871 | 3.871 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032932 | 0.032932 | 0.032932 | 0.0 | 0.80 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.01 Other | | 0.2344 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 242225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242225 -198.1715 -198.1715 2.7115393e-05 0.00015193147 1.3229655e-05 -8.3814944e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242225 -198.1715 -198.1715 2.7115393e-05 0.00015193147 1.3229655e-05 -8.3814944e-05 -198.1715 0 242300 -198.1715 -198.1715 -1.774335e-08 -1.3616772e-07 -7.8104197e-08 1.6104187e-07 -198.1715 0 242400 -198.1715 -198.1715 -2.1034494e-09 -2.9178964e-09 -1.1516345e-09 -2.2408173e-09 -198.1715 0 242460 -198.1715 -198.1715 -6.2775818e-11 1.0592615e-09 -5.604269e-11 -1.1915463e-09 -198.1715 0 Loop time of 3.8818 on 1 procs for 235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498194 -198.171498194 -198.171498194 Force two-norm initial, final = 5.73038e-07 6.53366e-12 Force max component initial, final = 4.87514e-07 3.8234e-12 Final line search alpha, max atom move = 1 3.8234e-12 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5031 | 3.5031 | 3.5031 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21954 | 0.21954 | 0.21954 | 0.0 | 5.66 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.01 Other | | 0.1586 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 242460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242460 -198.1715 -198.1715 2.7114797e-05 0.00015196415 1.3209244e-05 -8.3829005e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242460 -198.1715 -198.1715 2.7114797e-05 0.00015196415 1.3209244e-05 -8.3829005e-05 -198.1715 0 242475 -198.1715 -198.1715 2.9794824e-06 2.9801805e-06 2.9744861e-06 2.9837806e-06 -198.1715 0 Loop time of 0.260172 on 1 procs for 15 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498168 -198.171498168 -198.171498168 Force two-norm initial, final = 5.73144e-07 2.05499e-08 Force max component initial, final = 4.87619e-07 9.57428e-09 Final line search alpha, max atom move = 1 9.57428e-09 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22031 | 0.22031 | 0.22031 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Other | | 0.03904 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 242475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242475 -198.1715 -198.1715 3.0090184e-05 0.00015497713 1.6162729e-05 -8.0869305e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242475 -198.1715 -198.1715 3.0090184e-05 0.00015497713 1.6162729e-05 -8.0869305e-05 -198.1715 0 242500 -198.1715 -198.1715 3.1082032e-08 -9.6337603e-07 -6.3404414e-07 1.6906663e-06 -198.1715 0 242600 -198.1715 -198.1715 3.0600968e-10 -1.582019e-09 1.409888e-09 1.0901601e-09 -198.1715 0 242689 -198.1715 -198.1715 -9.8950624e-10 3.9144785e-10 -2.8008868e-09 -5.5907982e-10 -198.1715 0 Loop time of 3.52194 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498141 -198.171498141 -198.171498141 Force two-norm initial, final = 5.77958e-07 9.50726e-12 Force max component initial, final = 4.97287e-07 8.98741e-12 Final line search alpha, max atom move = 1 8.98741e-12 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3233 | 3.3233 | 3.3233 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047124 | 0.047124 | 0.047124 | 0.0 | 1.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.01 Other | | 0.1509 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 242689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242689 -198.1715 -198.1715 2.7105558e-05 0.00015203118 1.3164397e-05 -8.38789e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242689 -198.1715 -198.1715 2.7105558e-05 0.00015203118 1.3164397e-05 -8.38789e-05 -198.1715 0 242700 -198.1715 -198.1715 -4.4948034e-05 -3.9942605e-05 -5.1713988e-05 -4.3187509e-05 -198.1715 0 242800 -198.1715 -198.1715 -6.0769234e-10 2.1145212e-09 -3.9513751e-09 1.3776885e-11 -198.1715 0 242900 -198.1715 -198.1715 -1.636008e-10 -4.2404053e-10 3.4202778e-11 -1.0096464e-10 -198.1715 0 243000 -198.1715 -198.1715 -1.6273867e-10 -2.2087025e-10 8.0907903e-11 -3.4825367e-10 -198.1715 0 243054 -198.1715 -198.1715 3.9128807e-10 2.0480237e-10 4.6607597e-10 5.0298587e-10 -198.1715 0 Loop time of 6.00452 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498115 -198.171498115 -198.171498115 Force two-norm initial, final = 5.73393e-07 2.53883e-12 Force max component initial, final = 4.87834e-07 1.61397e-12 Final line search alpha, max atom move = 1 1.61397e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6034 | 5.6034 | 5.6034 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095403 | 0.095403 | 0.095403 | 0.0 | 1.59 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.3049 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243054 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243054 -198.1715 -198.1715 2.7102783e-05 0.00015206482 1.3146628e-05 -8.3903099e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243054 -198.1715 -198.1715 2.7102783e-05 0.00015206482 1.3146628e-05 -8.3903099e-05 -198.1715 0 243100 -198.1715 -198.1715 -1.3808127e-06 -2.9621589e-06 -1.481693e-05 1.3636651e-05 -198.1715 0 243200 -198.1715 -198.1715 5.7022673e-09 -8.6247471e-08 8.7231852e-08 1.6122421e-08 -198.1715 0 243300 -198.1715 -198.1715 9.0228554e-09 8.0496836e-08 5.5793595e-09 -5.900763e-08 -198.1715 0 243324 -198.1715 -198.1715 -4.5006281e-08 1.734815e-09 -8.7671594e-08 -4.9082065e-08 -198.1715 0 Loop time of 4.44455 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498089 -198.171498089 -198.171498089 Force two-norm initial, final = 5.73518e-07 3.74729e-10 Force max component initial, final = 4.87942e-07 2.81318e-10 Final line search alpha, max atom move = 1 2.81318e-10 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2464 | 4.2464 | 4.2464 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 0.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.01 Other | | 0.1841 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243324 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243324 -198.1715 -198.1715 2.7053282e-05 0.00015210027 1.3037509e-05 -8.397793e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243324 -198.1715 -198.1715 2.7053282e-05 0.00015210027 1.3037509e-05 -8.397793e-05 -198.1715 0 243400 -198.1715 -198.1715 -2.7291077e-06 -2.4057813e-06 -2.9698616e-06 -2.8116804e-06 -198.1715 0 243500 -198.1715 -198.1715 -2.3043559e-07 -4.0165307e-07 -3.2836458e-07 3.8710873e-08 -198.1715 0 243600 -198.1715 -198.1715 1.2414202e-08 -3.3303699e-07 -1.4801242e-07 5.1829202e-07 -198.1715 0 243612 -198.1715 -198.1715 1.7922746e-07 9.2842168e-08 7.4656714e-08 3.7018351e-07 -198.1715 0 Loop time of 4.72305 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171498062 -198.171498062 -198.171498062 Force two-norm initial, final = 5.73704e-07 1.3273e-09 Force max component initial, final = 4.88056e-07 1.18784e-09 Final line search alpha, max atom move = 1 1.18784e-09 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3866 | 4.3866 | 4.3866 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 2.37 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.2237 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243612 -198.1715 -198.1715 2.7273366e-05 0.00015222527 1.3178798e-05 -8.3583964e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243612 -198.1715 -198.1715 2.7273366e-05 0.00015222527 1.3178798e-05 -8.3583964e-05 -198.1715 0 243676 -198.1715 -198.1715 -8.7344407e-09 9.6769003e-08 2.90406e-08 -1.5201293e-07 -198.1715 0 Loop time of 1.06296 on 1 procs for 64 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171498036 -198.171498036 -198.171498036 Force two-norm initial, final = 5.73484e-07 2.59056e-09 Force max component initial, final = 4.88457e-07 6.39135e-10 Final line search alpha, max atom move = 0.5 3.19567e-10 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95193 | 0.95193 | 0.95193 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0399 | 0.0399 | 0.0399 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Other | | 0.071 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243676 -198.1715 -198.1715 2.7081237e-05 0.00015226302 1.3112118e-05 -8.4131431e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243676 -198.1715 -198.1715 2.7081237e-05 0.00015226302 1.3112118e-05 -8.4131431e-05 -198.1715 0 243700 -198.1715 -198.1715 8.6452983e-06 9.9183298e-06 1.1282547e-05 4.7350182e-06 -198.1715 0 243745 -198.1715 -198.1715 7.6706068e-09 -5.6732933e-08 -4.5267559e-08 1.2501231e-07 -198.1715 0 Loop time of 1.15442 on 1 procs for 69 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17149801 -198.17149801 -198.17149801 Force two-norm initial, final = 5.74397e-07 1.06809e-09 Force max component initial, final = 4.88578e-07 4.01136e-10 Final line search alpha, max atom move = 0.5 2.00568e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034111 | 0.0034111 | 0.0034111 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Other | | 0.09218 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243745 -198.1715 -198.1715 2.7093519e-05 0.00015214338 1.3016843e-05 -8.3879667e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243745 -198.1715 -198.1715 2.7093519e-05 0.00015214338 1.3016843e-05 -8.3879667e-05 -198.1715 0 243795 -198.1715 -198.1715 8.8190049e-09 -9.8975217e-07 1.0385631e-06 -2.2353958e-08 -198.1715 0 Loop time of 0.845923 on 1 procs for 50 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 = -198.171497983 -198.171497983 -198.171497983 Force two-norm initial, final = 5.73667e-07 7.43399e-09 Force max component initial, final = 4.88194e-07 3.33252e-09 Final line search alpha, max atom move = 1 3.33252e-09 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81522 | 0.81522 | 0.81522 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Other | | 0.00783 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243795 -198.1715 -198.1715 2.7090533e-05 0.00015124426 1.4079657e-05 -8.4052313e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243795 -198.1715 -198.1715 2.7090533e-05 0.00015124426 1.4079657e-05 -8.4052313e-05 -198.1715 0 243800 -198.1715 -198.1715 -4.2922252e-06 -4.4671897e-06 -5.3489679e-06 -3.060518e-06 -198.1715 0 243900 -198.1715 -198.1715 -2.1915384e-06 -3.4072468e-06 5.7495848e-07 -3.7423268e-06 -198.1715 0 243906 -198.1715 -198.1715 -5.4126623e-07 2.1779899e-07 -1.2276918e-06 -6.1390592e-07 -198.1715 0 Loop time of 1.81481 on 1 procs for 111 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 = -198.171497957 -198.171497957 -198.171497957 Force two-norm initial, final = 5.71738e-07 4.84318e-09 Force max component initial, final = 4.85309e-07 3.93939e-09 Final line search alpha, max atom move = 1 3.93939e-09 Iterations, force evaluations = 111 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6576 | 1.6576 | 1.6576 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099159 | 0.099159 | 0.099159 | 0.0 | 5.46 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Other | | 0.05773 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 243906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243906 -198.1715 -198.1715 2.6536279e-05 0.00015248561 1.1792316e-05 -8.4669091e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243906 -198.1715 -198.1715 2.6536279e-05 0.00015248561 1.1792316e-05 -8.4669091e-05 -198.1715 0 244000 -198.1715 -198.1715 7.4007982e-09 1.1630896e-08 9.0784541e-09 1.4930449e-09 -198.1715 0 244100 -198.1715 -198.1715 -2.4407195e-09 -2.0287451e-09 -3.5068439e-09 -1.7865694e-09 -198.1715 0 244128 -198.1715 -198.1715 9.0076981e-10 2.9354772e-09 4.9807508e-09 -5.2139186e-09 -198.1715 0 Loop time of 3.62811 on 1 procs for 222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497931 -198.171497931 -198.171497931 Force two-norm initial, final = 5.75377e-07 2.51715e-11 Force max component initial, final = 4.89292e-07 1.67303e-11 Final line search alpha, max atom move = 1 1.67303e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4443 | 3.4443 | 3.4443 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047557 | 0.047557 | 0.047557 | 0.0 | 1.31 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.01 Other | | 0.1357 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244128 -198.1715 -198.1715 2.7074305e-05 0.00015230461 1.300397e-05 -8.408566e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244128 -198.1715 -198.1715 2.7074305e-05 0.00015230461 1.300397e-05 -8.408566e-05 -198.1715 0 244168 -198.1715 -198.1715 -1.6221054e-07 -1.5763021e-07 -1.8297316e-07 -1.4602826e-07 -198.1715 0 Loop time of 0.658104 on 1 procs for 40 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171497905 -198.171497905 -198.171497905 Force two-norm initial, final = 5.74418e-07 5.21693e-09 Force max component initial, final = 4.88711e-07 1.58213e-09 Final line search alpha, max atom move = 0.5 7.91063e-10 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62955 | 0.62955 | 0.62955 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Other | | 0.02654 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244168 -198.1715 -198.1715 2.6907041e-05 0.00015217792 1.279498e-05 -8.4251781e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244168 -198.1715 -198.1715 2.6907041e-05 0.00015217792 1.279498e-05 -8.4251781e-05 -198.1715 0 244200 -198.1715 -198.1715 4.1557971e-08 -6.8915986e-08 1.8515287e-07 8.4370273e-09 -198.1715 0 244226 -198.1715 -198.1715 -1.0739816e-06 5.3351922e-06 5.8002749e-06 -1.4357412e-05 -198.1715 0 Loop time of 0.941133 on 1 procs for 58 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 = -198.171497878 -198.171497878 -198.171497878 Force two-norm initial, final = 5.74296e-07 5.26885e-08 Force max component initial, final = 4.88305e-07 4.60697e-08 Final line search alpha, max atom move = 1 4.60697e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8681 | 0.8681 | 0.8681 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028558 | 0.0028558 | 0.0028558 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Other | | 0.07003 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244226 -198.1715 -198.1715 2.5991134e-05 0.00015770462 1.8757188e-05 -9.8488404e-05 -198.1715 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244226 -198.1715 -198.1715 2.5991134e-05 0.00015770462 1.8757188e-05 -9.8488404e-05 -198.1715 0 244296 -198.1715 -198.1715 -1.2934871e-08 -1.084122e-07 -1.3176263e-07 2.0137022e-07 -198.1715 0 Loop time of 1.14992 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497852 -198.171497852 -198.171497852 Force two-norm initial, final = 6.13334e-07 1.82809e-09 Force max component initial, final = 5.06039e-07 6.46152e-10 Final line search alpha, max atom move = 1 6.46152e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034792 | 0.0034792 | 0.0034792 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Other | | 0.06824 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244296 -198.1715 -198.1715 2.704803e-05 0.00015229488 1.2804133e-05 -8.3954923e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244296 -198.1715 -198.1715 2.704803e-05 0.00015229488 1.2804133e-05 -8.3954923e-05 -198.1715 0 244300 -198.1715 -198.1715 1.5042119e-09 4.8931229e-08 -8.5465095e-08 4.1046502e-08 -198.1715 0 244331 -198.1715 -198.1715 8.0361587e-08 -1.1702449e-05 1.9310408e-05 -7.3668742e-06 -198.1715 0 Loop time of 0.589585 on 1 procs for 35 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 = -198.171497826 -198.171497826 -198.171497826 Force two-norm initial, final = 5.74114e-07 7.63231e-08 Force max component initial, final = 4.8868e-07 6.19628e-08 Final line search alpha, max atom move = 1 6.19628e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58229 | 0.58229 | 0.58229 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Other | | 0.005406 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244331 -198.1715 -198.1715 2.7137177e-05 0.00014073472 3.2225257e-05 -9.1548451e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244331 -198.1715 -198.1715 2.7137177e-05 0.00014073472 3.2225257e-05 -9.1548451e-05 -198.1715 0 244400 -198.1715 -198.1715 -5.9435391e-08 6.1025005e-08 1.6261028e-08 -2.5559221e-07 -198.1715 0 244404 -198.1715 -198.1715 2.7374073e-07 1.9984306e-06 -1.6351529e-06 4.5794444e-07 -198.1715 0 Loop time of 1.20157 on 1 procs for 73 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1714978 -198.1714978 -198.1714978 Force two-norm initial, final = 5.63471e-07 8.59093e-09 Force max component initial, final = 4.51586e-07 6.41251e-09 Final line search alpha, max atom move = 1 6.41251e-09 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036149 | 0.0036149 | 0.0036149 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Other | | 0.08864 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244404 -198.1715 -198.1715 2.7326411e-05 0.00015446942 1.1258688e-05 -8.3748874e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244404 -198.1715 -198.1715 2.7326411e-05 0.00015446942 1.1258688e-05 -8.3748874e-05 -198.1715 0 244446 -198.1715 -198.1715 -8.548414e-08 -8.5202479e-08 -7.9368963e-08 -9.1880979e-08 -198.1715 0 Loop time of 0.706314 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171497773 -198.171497773 -198.171497773 Force two-norm initial, final = 5.79482e-07 5.49199e-09 Force max component initial, final = 4.95658e-07 1.73381e-09 Final line search alpha, max atom move = 0.5 8.66904e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63662 | 0.63662 | 0.63662 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Other | | 0.04717 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244446 -198.1715 -198.1715 2.6963033e-05 0.00015241966 1.2793391e-05 -8.4323954e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244446 -198.1715 -198.1715 2.6963033e-05 0.00015241966 1.2793391e-05 -8.4323954e-05 -198.1715 0 244500 -198.1715 -198.1715 -1.8567339e-09 4.059231e-07 -1.0959281e-07 -3.0190049e-07 -198.1715 0 244600 -198.1715 -198.1715 6.5501809e-09 -6.245728e-09 1.4075794e-08 1.1820476e-08 -198.1715 0 244652 -198.1715 -198.1715 1.9378166e-08 1.9619814e-08 1.8396596e-08 2.0118088e-08 -198.1715 0 Loop time of 3.36848 on 1 procs for 206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497747 -198.171497747 -198.171497747 Force two-norm initial, final = 5.75078e-07 1.0789e-10 Force max component initial, final = 4.8908e-07 6.45544e-11 Final line search alpha, max atom move = 1 6.45544e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1752 | 3.1752 | 3.1752 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0836 | 0.0836 | 0.0836 | 0.0 | 2.48 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Other | | 0.1091 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244652 -198.1715 -198.1715 2.7063734e-05 0.00015255827 1.2870137e-05 -8.4237208e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244652 -198.1715 -198.1715 2.7063734e-05 0.00015255827 1.2870137e-05 -8.4237208e-05 -198.1715 0 244688 -198.1715 -198.1715 -9.7355576e-09 -2.8880619e-08 -6.3013547e-08 6.2687492e-08 -198.1715 0 Loop time of 0.585521 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171497721 -198.171497721 -198.171497721 Force two-norm initial, final = 5.75313e-07 4.99748e-09 Force max component initial, final = 4.89525e-07 2.04847e-09 Final line search alpha, max atom move = 0.5 1.02424e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53758 | 0.53758 | 0.53758 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Other | | 0.02577 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244688 -198.1715 -198.1715 2.7030468e-05 0.00015254368 1.2767683e-05 -8.4219958e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244688 -198.1715 -198.1715 2.7030468e-05 0.00015254368 1.2767683e-05 -8.4219958e-05 -198.1715 0 244700 -198.1715 -198.1715 2.3121874e-08 -6.7303278e-06 1.5026982e-06 5.2969952e-06 -198.1715 0 244800 -198.1715 -198.1715 -1.6873527e-09 2.2421279e-09 -1.4526585e-09 -5.8515274e-09 -198.1715 0 244900 -198.1715 -198.1715 1.4879415e-10 7.4183511e-10 6.7824932e-11 -3.6327759e-10 -198.1715 0 244906 -198.1715 -198.1715 -5.0362513e-10 -6.3223109e-10 -4.9572242e-10 -3.8292189e-10 -198.1715 0 Loop time of 3.53698 on 1 procs for 218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497695 -198.171497695 -198.171497695 Force two-norm initial, final = 5.75249e-07 3.33439e-12 Force max component initial, final = 4.89478e-07 2.02869e-12 Final line search alpha, max atom move = 1 2.02869e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2477 | 3.2477 | 3.2477 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.01 Other | | 0.2576 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244906 -198.1715 -198.1715 2.7035569e-05 0.00015260579 1.2809213e-05 -8.4308296e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244906 -198.1715 -198.1715 2.7035569e-05 0.00015260579 1.2809213e-05 -8.4308296e-05 -198.1715 0 244942 -198.1715 -198.1715 4.947277e-09 3.3450278e-08 3.6364496e-10 -1.8972092e-08 -198.1715 0 Loop time of 0.592251 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171497669 -198.171497669 -198.171497669 Force two-norm initial, final = 5.75537e-07 4.98951e-09 Force max component initial, final = 4.89678e-07 2.04931e-09 Final line search alpha, max atom move = 0.5 1.02466e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58482 | 0.58482 | 0.58482 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Other | | 0.005565 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244942 -198.1715 -198.1715 2.703687e-05 0.00015267373 1.2789004e-05 -8.4352127e-05 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244942 -198.1715 -198.1715 2.703687e-05 0.00015267373 1.2789004e-05 -8.4352127e-05 -198.1715 0 244967 -198.1715 -198.1715 1.4262105e-08 -6.3530433e-08 5.0489361e-08 5.5827387e-08 -198.1715 0 Loop time of 0.422143 on 1 procs for 25 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 = -198.171497643 -198.171497643 -198.171497643 Force two-norm initial, final = 5.75807e-07 1.19811e-08 Force max component initial, final = 4.89896e-07 3.30452e-09 Final line search alpha, max atom move = 1 3.30452e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.01 Other | | 0.0447 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244967 -198.1715 -198.1715 2.704206e-05 0.00015261061 1.2818106e-05 -8.4302536e-05 -198.1715 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244967 -198.1715 -198.1715 2.704206e-05 0.00015261061 1.2818106e-05 -8.4302536e-05 -198.1715 0 244986 -198.1715 -198.1715 4.3966724e-05 1.4067459e-05 6.3302851e-05 5.4529863e-05 -198.1715 0 Loop time of 0.327646 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497617 -198.171497617 -198.171497617 Force two-norm initial, final = 5.75668e-07 2.72167e-07 Force max component initial, final = 4.89693e-07 2.03125e-07 Final line search alpha, max atom move = 1 2.03125e-07 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32367 | 0.32367 | 0.32367 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Other | | 0.002971 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 244986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244986 -198.1715 -198.1715 12.07562 19.115011 4.6142093 12.497639 -198.1715 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244986 -198.1715 -198.1715 12.07562 19.115011 4.6142093 12.497639 -198.1715 0 245000 -198.17151 -198.17151 3.7511489 3.1481702 6.299393 1.8058834 -198.17151 0 245100 -198.17151 -198.17151 0.59665994 1.3712118 0.68634191 -0.26757391 -198.17151 0 245200 -198.17151 -198.17151 -0.090745938 -0.23755406 -0.12234227 0.087658518 -198.17151 0 245300 -198.17151 -198.17151 0.050181689 0.065485078 0.018248474 0.066811516 -198.17151 0 245400 -198.17151 -198.17151 0.038967933 -0.0092831706 0.077002982 0.049183988 -198.17151 0 245500 -198.17151 -198.17151 0.011738895 0.017221006 0.0023348428 0.015660836 -198.17151 0 245600 -198.17151 -198.17151 0.0087246722 0.0084651349 0.021886176 -0.0041772943 -198.17151 0 245700 -198.17151 -198.17151 0.001508127 0.013075037 0.014576146 -0.023126802 -198.17151 0 245800 -198.17151 -198.17151 -1.2987432e-05 -6.7062065e-05 5.8087407e-05 -2.9987637e-05 -198.17151 0 245900 -198.17151 -198.17151 1.3836179e-05 1.1836138e-05 1.537887e-05 1.4293531e-05 -198.17151 0 245916 -198.17151 -198.17151 3.2150098e-08 -7.7817928e-07 1.7259075e-06 -8.5127792e-07 -198.17151 0 Loop time of 15.3207 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171497592 -198.171512586 -198.171512586 Force two-norm initial, final = 0.0748882 7.19182e-09 Force max component initial, final = 0.0613358 5.53853e-09 Final line search alpha, max atom move = 1 5.53853e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 91.79 Neigh | 0.082422 | 0.082422 | 0.082422 | 0.0 | 0.54 Comm | 0.24289 | 0.24289 | 0.24289 | 0.0 | 1.59 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.022313 | 0.022313 | 0.022313 | 0.0 | 0.15 Other | | 0.9106 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 245916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245916 -198.17151 -198.17151 3.9073716e-06 -5.5319706e-05 3.4595661e-06 6.3582255e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245916 -198.17151 -198.17151 3.9073716e-06 -5.5319706e-05 3.4595661e-06 6.3582255e-05 -198.17151 0 246000 -198.17151 -198.17151 -1.4488725e-08 -1.7652787e-08 -1.3510035e-08 -1.2303353e-08 -198.17151 0 246100 -198.17151 -198.17151 1.4909893e-10 -5.8125285e-10 -2.2692066e-10 1.2554703e-09 -198.17151 0 246103 -198.17151 -198.17151 7.5951013e-10 9.5534022e-10 -2.079301e-10 1.5311203e-09 -198.17151 0 Loop time of 3.07938 on 1 procs for 187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512578 -198.171512578 -198.171512578 Force two-norm initial, final = 2.79184e-07 7.87481e-12 Force max component initial, final = 2.04036e-07 4.91338e-12 Final line search alpha, max atom move = 1 4.91338e-12 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8819 | 2.8819 | 2.8819 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049984 | 0.049984 | 0.049984 | 0.0 | 1.62 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Other | | 0.147 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 246103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246103 -198.17151 -198.17151 3.8749742e-06 -5.4532086e-05 1.7282079e-06 6.4428801e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246103 -198.17151 -198.17151 3.8749742e-06 -5.4532086e-05 1.7282079e-06 6.4428801e-05 -198.17151 0 246200 -198.17151 -198.17151 -2.8796987e-10 -1.5233806e-10 -1.2840616e-09 5.7249006e-10 -198.17151 0 246300 -198.17151 -198.17151 9.9883693e-10 -1.3019749e-09 -2.1288684e-09 6.4273541e-09 -198.17151 0 246400 -198.17151 -198.17151 5.4976354e-10 7.4061378e-10 9.4611243e-10 -3.74356e-11 -198.17151 0 246439 -198.17151 -198.17151 -3.6054145e-10 -3.4691186e-10 -2.8589517e-10 -4.4881731e-10 -198.17151 0 Loop time of 5.50542 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151257 -198.17151257 -198.17151257 Force two-norm initial, final = 2.79501e-07 2.33498e-12 Force max component initial, final = 2.06752e-07 1.44026e-12 Final line search alpha, max atom move = 1 1.44026e-12 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1066 | 5.1066 | 5.1066 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086051 | 0.086051 | 0.086051 | 0.0 | 1.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.31 Other | | 0.2956 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 246439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246439 -198.17151 -198.17151 3.8728824e-06 -5.4524912e-05 1.7229556e-06 6.4420603e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246439 -198.17151 -198.17151 3.8728824e-06 -5.4524912e-05 1.7229556e-06 6.4420603e-05 -198.17151 0 246475 -198.17151 -198.17151 -2.9120404e-09 2.0242148e-07 -3.0962555e-07 9.8467957e-08 -198.17151 0 Loop time of 0.586828 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512562 -198.171512562 -198.171512562 Force two-norm initial, final = 2.79467e-07 3.72876e-09 Force max component initial, final = 2.06726e-07 1.45992e-09 Final line search alpha, max atom move = 0.5 7.29959e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55907 | 0.55907 | 0.55907 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Other | | 0.005568 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 246475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246475 -198.17151 -198.17151 3.8692939e-06 -5.4313706e-05 1.408358e-06 6.4513229e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246475 -198.17151 -198.17151 3.8692939e-06 -5.4313706e-05 1.408358e-06 6.4513229e-05 -198.17151 0 246500 -198.17151 -198.17151 -1.3205893e-09 7.1280948e-07 -6.7796214e-07 -3.88091e-08 -198.17151 0 246547 -198.17151 -198.17151 -8.1333008e-09 -1.227764e-07 -1.0280137e-07 2.0117786e-07 -198.17151 0 Loop time of 1.17548 on 1 procs for 72 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512555 -198.171512555 -198.171512555 Force two-norm initial, final = 2.79266e-07 2.23418e-09 Force max component initial, final = 2.07023e-07 6.45581e-10 Final line search alpha, max atom move = 1 6.45581e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 2.04 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Other | | 0.03145 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 246547 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246547 -198.17151 -198.17151 3.8630874e-06 -5.4630423e-05 1.6099744e-06 6.4609711e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246547 -198.17151 -198.17151 3.8630874e-06 -5.4630423e-05 1.6099744e-06 6.4609711e-05 -198.17151 0 246600 -198.17151 -198.17151 4.4959622e-07 2.6296461e-07 1.1716281e-06 -8.5804014e-08 -198.17151 0 246700 -198.17151 -198.17151 1.5723855e-09 4.1073282e-08 4.3645284e-08 -8.000141e-08 -198.17151 0 246764 -198.17151 -198.17151 3.5258517e-10 2.3093771e-09 2.1823193e-10 -1.4698535e-09 -198.17151 0 Loop time of 3.54672 on 1 procs for 217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512547 -198.171512547 -198.171512547 Force two-norm initial, final = 2.80058e-07 1.12777e-11 Force max component initial, final = 2.07333e-07 7.41081e-12 Final line search alpha, max atom move = 1 7.41081e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2171 | 3.2171 | 3.2171 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043291 | 0.043291 | 0.043291 | 0.0 | 1.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Other | | 0.2858 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 246764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246764 -198.17151 -198.17151 3.870544e-06 -5.4496906e-05 1.7077762e-06 6.4400761e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246764 -198.17151 -198.17151 3.870544e-06 -5.4496906e-05 1.7077762e-06 6.4400761e-05 -198.17151 0 246800 -198.17151 -198.17151 -1.383136e-07 -2.2442772e-06 -2.4825004e-06 4.3118368e-06 -198.17151 0 246900 -198.17151 -198.17151 3.4898793e-09 4.8073028e-09 4.3775665e-09 1.2847686e-09 -198.17151 0 247000 -198.17151 -198.17151 -1.9347914e-09 -1.8388416e-09 -1.195659e-09 -2.7698737e-09 -198.17151 0 Loop time of 3.84664 on 1 procs for 236 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512539 -198.171512539 -198.171512539 Force two-norm initial, final = 2.79362e-07 1.18633e-11 Force max component initial, final = 2.06663e-07 8.88855e-12 Final line search alpha, max atom move = 1 8.88855e-12 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6231 | 3.6231 | 3.6231 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 2.84 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.01 Other | | 0.1137 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247000 -198.17151 -198.17151 3.8672422e-06 -5.4492573e-05 1.7011134e-06 6.4393186e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247000 -198.17151 -198.17151 3.8672422e-06 -5.4492573e-05 1.7011134e-06 6.4393186e-05 -198.17151 0 247100 -198.17151 -198.17151 2.5199286e-06 2.3283375e-06 2.3274741e-06 2.9039743e-06 -198.17151 0 247200 -198.17151 -198.17151 4.5426419e-08 -7.2407866e-08 -5.7489589e-08 2.6617671e-07 -198.17151 0 247300 -198.17151 -198.17151 -4.5492929e-09 -7.8742188e-09 -7.1501639e-09 1.3765039e-09 -198.17151 0 247380 -198.17151 -198.17151 -5.8563056e-10 -2.7668242e-10 -2.5592275e-10 -1.2242865e-09 -198.17151 0 Loop time of 6.25801 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512531 -198.171512531 -198.171512531 Force two-norm initial, final = 2.79335e-07 7.48773e-12 Force max component initial, final = 2.06638e-07 3.92874e-12 Final line search alpha, max atom move = 1 3.92874e-12 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7922 | 5.7922 | 5.7922 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075931 | 0.075931 | 0.075931 | 0.0 | 1.21 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.01 Other | | 0.389 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247380 -198.17151 -198.17151 3.8675799e-06 -5.4482585e-05 1.6968234e-06 6.4388501e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247380 -198.17151 -198.17151 3.8675799e-06 -5.4482585e-05 1.6968234e-06 6.4388501e-05 -198.17151 0 247400 -198.17151 -198.17151 1.2918934e-07 1.5022887e-07 1.3427565e-07 1.0306351e-07 -198.17151 0 247457 -198.17151 -198.17151 -2.1337795e-07 -1.5629645e-07 -2.3290465e-07 -2.5093273e-07 -198.17151 0 Loop time of 1.25242 on 1 procs for 77 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512523 -198.171512523 -198.171512523 Force two-norm initial, final = 2.79303e-07 1.88254e-09 Force max component initial, final = 2.06623e-07 8.05245e-10 Final line search alpha, max atom move = 0.5 4.02623e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037804 | 0.0037804 | 0.0037804 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Other | | 0.06891 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247457 -198.17151 -198.17151 3.6537588e-06 -5.4630173e-05 1.4589448e-06 6.4132504e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247457 -198.17151 -198.17151 3.6537588e-06 -5.4630173e-05 1.4589448e-06 6.4132504e-05 -198.17151 0 247500 -198.17151 -198.17151 -3.2712609e-07 -3.938291e-06 3.7694355e-06 -8.1252279e-07 -198.17151 0 247502 -198.17151 -198.17151 -4.9002176e-08 -7.3612977e-08 -8.5716539e-08 1.2322989e-08 -198.17151 0 Loop time of 0.731087 on 1 procs for 45 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 = -198.171512515 -198.171512515 -198.171512515 Force two-norm initial, final = 2.79005e-07 4.67861e-09 Force max component initial, final = 2.05802e-07 1.2385e-09 Final line search alpha, max atom move = 1 1.2385e-09 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70535 | 0.70535 | 0.70535 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Other | | 0.02334 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247502 -198.17151 -198.17151 3.8171354e-06 -5.4539024e-05 1.6009035e-06 6.4389527e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247502 -198.17151 -198.17151 3.8171354e-06 -5.4539024e-05 1.6009035e-06 6.4389527e-05 -198.17151 0 247531 -198.17151 -198.17151 2.7451773e-07 7.6006469e-06 -1.7202277e-06 -5.056866e-06 -198.17151 0 Loop time of 0.490068 on 1 procs for 29 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 = -198.171512507 -198.171512507 -198.171512507 Force two-norm initial, final = 2.79451e-07 3.05017e-08 Force max component initial, final = 2.06626e-07 2.43905e-08 Final line search alpha, max atom move = 1 2.43905e-08 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40658 | 0.40658 | 0.40658 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Other | | 0.06563 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247531 -198.17151 -198.17151 4.1396257e-06 -4.6856306e-05 -3.8837977e-08 5.9314021e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247531 -198.17151 -198.17151 4.1396257e-06 -4.6856306e-05 -3.8837977e-08 5.9314021e-05 -198.17151 0 247600 -198.17151 -198.17151 9.2510288e-08 -1.6203483e-06 2.2266453e-06 -3.2876613e-07 -198.17151 0 247700 -198.17151 -198.17151 3.5046705e-10 7.4469773e-10 5.3430873e-12 3.0136034e-10 -198.17151 0 247749 -198.17151 -198.17151 -1.0602405e-10 1.2366951e-10 -3.8767493e-10 -5.406673e-11 -198.17151 0 Loop time of 3.6046 on 1 procs for 218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512499 -198.171512499 -198.171512499 Force two-norm initial, final = 2.52186e-07 2.2521e-12 Force max component initial, final = 1.90339e-07 1.24405e-12 Final line search alpha, max atom move = 1 1.24405e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3271 | 3.3271 | 3.3271 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047601 | 0.047601 | 0.047601 | 0.0 | 1.32 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.01 Other | | 0.2294 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247749 -198.17151 -198.17151 3.8639896e-06 -5.4448386e-05 1.6757907e-06 6.4364564e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247749 -198.17151 -198.17151 3.8639896e-06 -5.4448386e-05 1.6757907e-06 6.4364564e-05 -198.17151 0 247800 -198.17151 -198.17151 -2.5283921e-07 -7.5100483e-07 3.1705609e-07 -3.245689e-07 -198.17151 0 247825 -198.17151 -198.17151 -7.180283e-09 -6.1847995e-08 -4.8554662e-08 8.8861808e-08 -198.17151 0 Loop time of 1.27206 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512491 -198.171512491 -198.171512491 Force two-norm initial, final = 2.79175e-07 1.35159e-09 Force max component initial, final = 2.06546e-07 3.79631e-10 Final line search alpha, max atom move = 0.5 1.89816e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038133 | 0.0038133 | 0.0038133 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Other | | 0.03223 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247825 -198.17151 -198.17151 3.8559267e-06 -5.4501882e-05 1.6224234e-06 6.4447238e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247825 -198.17151 -198.17151 3.8559267e-06 -5.4501882e-05 1.6224234e-06 6.4447238e-05 -198.17151 0 247862 -198.17151 -198.17151 2.1189611e-09 1.2483538e-07 -1.5128994e-07 3.2811441e-08 -198.17151 0 Loop time of 0.614448 on 1 procs for 37 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512483 -198.171512483 -198.171512483 Force two-norm initial, final = 2.79482e-07 3.52715e-09 Force max component initial, final = 2.06812e-07 1.39834e-09 Final line search alpha, max atom move = 0.5 6.99168e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54555 | 0.54555 | 0.54555 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Other | | 0.04653 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 247862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247862 -198.17151 -198.17151 3.864213e-06 -5.4306714e-05 1.5144181e-06 6.4384935e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247862 -198.17151 -198.17151 3.864213e-06 -5.4306714e-05 1.5144181e-06 6.4384935e-05 -198.17151 0 247900 -198.17151 -198.17151 2.5687848e-08 -9.9432433e-07 1.1450981e-06 -7.3710191e-08 -198.17151 0 248000 -198.17151 -198.17151 -1.72048e-08 5.5712328e-10 -3.9824318e-08 -1.2347206e-08 -198.17151 0 248100 -198.17151 -198.17151 -4.659332e-09 5.390161e-10 -7.3470802e-09 -7.1699319e-09 -198.17151 0 248137 -198.17151 -198.17151 1.8532302e-09 5.2784302e-09 1.6996359e-11 2.6426395e-10 -198.17151 0 Loop time of 4.543 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512475 -198.171512475 -198.171512475 Force two-norm initial, final = 2.78957e-07 1.72349e-11 Force max component initial, final = 2.06612e-07 1.69385e-11 Final line search alpha, max atom move = 1 1.69385e-11 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1353 | 4.1353 | 4.1353 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 2.82 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.01 Other | | 0.2789 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248137 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248137 -198.17151 -198.17151 3.8629189e-06 -5.4417824e-05 1.6604591e-06 6.4346122e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248137 -198.17151 -198.17151 3.8629189e-06 -5.4417824e-05 1.6604591e-06 6.4346122e-05 -198.17151 0 248200 -198.17151 -198.17151 -6.8162307e-07 -6.897606e-07 -6.8165431e-07 -6.7345429e-07 -198.17151 0 248244 -198.17151 -198.17151 -5.7018369e-09 -5.1162753e-09 -9.341867e-09 -2.6473685e-09 -198.17151 0 Loop time of 1.78471 on 1 procs for 107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512467 -198.171512467 -198.171512467 Force two-norm initial, final = 2.79068e-07 3.95408e-11 Force max component initial, final = 2.06487e-07 2.99781e-11 Final line search alpha, max atom move = 1 2.99781e-11 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6483 | 1.6483 | 1.6483 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005429 | 0.005429 | 0.005429 | 0.0 | 0.30 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Other | | 0.1307 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248244 -198.17151 -198.17151 3.8543215e-06 -5.4419833e-05 1.6459003e-06 6.4336897e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248244 -198.17151 -198.17151 3.8543215e-06 -5.4419833e-05 1.6459003e-06 6.4336897e-05 -198.17151 0 248300 -198.17151 -198.17151 -2.3284699e-07 -3.1029298e-08 -2.828965e-07 -3.8461516e-07 -198.17151 0 248400 -198.17151 -198.17151 3.3553002e-09 8.0685436e-10 -3.0009728e-10 9.5591434e-09 -198.17151 0 248448 -198.17151 -198.17151 8.2786734e-10 7.9290109e-09 -3.9279363e-09 -1.5174726e-09 -198.17151 0 Loop time of 3.36406 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512459 -198.171512459 -198.171512459 Force two-norm initial, final = 2.79049e-07 2.92959e-11 Force max component initial, final = 2.06458e-07 2.54443e-11 Final line search alpha, max atom move = 1 2.54443e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0896 | 3.0896 | 3.0896 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071356 | 0.071356 | 0.071356 | 0.0 | 2.12 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.01 Other | | 0.2026 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248448 -198.17151 -198.17151 3.8598901e-06 -5.4398229e-05 1.646127e-06 6.4331772e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248448 -198.17151 -198.17151 3.8598901e-06 -5.4398229e-05 1.646127e-06 6.4331772e-05 -198.17151 0 248500 -198.17151 -198.17151 -1.0626581e-06 -8.9051401e-07 -1.2775768e-06 -1.0198836e-06 -198.17151 0 248558 -198.17151 -198.17151 1.2864374e-09 4.023704e-09 3.4908621e-10 -5.1347784e-10 -198.17151 0 Loop time of 1.81138 on 1 procs for 110 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512451 -198.171512451 -198.171512451 Force two-norm initial, final = 2.78994e-07 3.33484e-11 Force max component initial, final = 2.06441e-07 1.29121e-11 Final line search alpha, max atom move = 0.5 6.45605e-12 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046252 | 0.046252 | 0.046252 | 0.0 | 2.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Other | | 0.1272 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248558 -198.17151 -198.17151 3.8593311e-06 -5.43937e-05 1.6451571e-06 6.4326536e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248558 -198.17151 -198.17151 3.8593311e-06 -5.43937e-05 1.6451571e-06 6.4326536e-05 -198.17151 0 248600 -198.17151 -198.17151 -1.055832e-08 -3.7552243e-09 -2.7626605e-08 -2.9313103e-10 -198.17151 0 248633 -198.17151 -198.17151 -3.8419896e-09 -2.7036343e-09 2.1342812e-09 -1.0956616e-08 -198.17151 0 Loop time of 1.24498 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512443 -198.171512443 -198.171512443 Force two-norm initial, final = 2.7897e-07 1.50886e-09 Force max component initial, final = 2.06424e-07 4.49316e-10 Final line search alpha, max atom move = 0.5 2.24658e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044607 | 0.044607 | 0.044607 | 0.0 | 3.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Other | | 0.05249 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248633 -198.17151 -198.17151 3.8531917e-06 -5.4391979e-05 1.6417181e-06 6.4309836e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248633 -198.17151 -198.17151 3.8531917e-06 -5.4391979e-05 1.6417181e-06 6.4309836e-05 -198.17151 0 248700 -198.17151 -198.17151 -1.3232794e-07 -5.0983747e-06 5.2094758e-06 -5.0808493e-07 -198.17151 0 248780 -198.17151 -198.17151 9.0717532e-10 -6.0972632e-10 5.0246936e-09 -1.6934413e-09 -198.17151 0 Loop time of 2.45003 on 1 procs for 147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512436 -198.171512436 -198.171512436 Force two-norm initial, final = 2.78932e-07 2.22854e-11 Force max component initial, final = 2.06371e-07 1.61243e-11 Final line search alpha, max atom move = 1 1.61243e-11 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2178 | 2.2178 | 2.2178 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068574 | 0.068574 | 0.068574 | 0.0 | 2.80 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.1634 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248780 -198.17151 -198.17151 3.856906e-06 -5.4381448e-05 1.639324e-06 6.4312842e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248780 -198.17151 -198.17151 3.856906e-06 -5.4381448e-05 1.639324e-06 6.4312842e-05 -198.17151 0 248800 -198.17151 -198.17151 -3.3779272e-07 -7.4263059e-07 -9.0455971e-08 -1.8029159e-07 -198.17151 0 248900 -198.17151 -198.17151 -1.6848085e-09 -2.3001479e-09 -3.69426e-09 9.3998226e-10 -198.17151 0 248983 -198.17151 -198.17151 -2.8326115e-09 -1.3366659e-09 -4.5617905e-09 -2.5993781e-09 -198.17151 0 Loop time of 3.33818 on 1 procs for 203 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512428 -198.171512428 -198.171512428 Force two-norm initial, final = 2.78914e-07 1.97297e-11 Force max component initial, final = 2.0638e-07 1.46388e-11 Final line search alpha, max atom move = 1 1.46388e-11 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1049 | 3.1049 | 3.1049 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010114 | 0.010114 | 0.010114 | 0.0 | 0.30 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.01 Other | | 0.2227 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 248983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248983 -198.17151 -198.17151 3.8521269e-06 -5.4373756e-05 1.62452e-06 6.4305616e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248983 -198.17151 -198.17151 3.8521269e-06 -5.4373756e-05 1.62452e-06 6.4305616e-05 -198.17151 0 249000 -198.17151 -198.17151 -1.4154586e-08 -7.793308e-07 2.0119361e-07 5.3567344e-07 -198.17151 0 249100 -198.17151 -198.17151 -9.8283869e-10 -1.2699418e-08 -5.218594e-09 1.4969496e-08 -198.17151 0 249200 -198.17151 -198.17151 -4.5750405e-09 -8.1468787e-09 2.934195e-09 -8.5124379e-09 -198.17151 0 249276 -198.17151 -198.17151 9.7530551e-10 7.8026877e-10 1.262466e-09 8.8318175e-10 -198.17151 0 Loop time of 4.79904 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151242 -198.17151242 -198.17151242 Force two-norm initial, final = 2.7888e-07 5.81464e-12 Force max component initial, final = 2.06357e-07 4.05126e-12 Final line search alpha, max atom move = 1 4.05126e-12 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4291 | 4.4291 | 4.4291 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 0.30 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.01 Other | | 0.3546 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 249276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249276 -198.17151 -198.17151 3.8549344e-06 -5.4363186e-05 1.6251251e-06 6.4302864e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249276 -198.17151 -198.17151 3.8549344e-06 -5.4363186e-05 1.6251251e-06 6.4302864e-05 -198.17151 0 249300 -198.17151 -198.17151 -5.6094444e-08 1.3024245e-07 -4.345627e-07 1.3603691e-07 -198.17151 0 249400 -198.17151 -198.17151 -5.9573307e-10 -7.1902135e-09 7.0926835e-10 4.6937459e-09 -198.17151 0 249495 -198.17151 -198.17151 3.4590945e-10 4.0884625e-10 3.4092941e-10 2.8795269e-10 -198.17151 0 Loop time of 3.55391 on 1 procs for 219 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512412 -198.171512412 -198.171512412 Force two-norm initial, final = 2.78852e-07 4.3715e-12 Force max component initial, final = 2.06348e-07 1.31199e-12 Final line search alpha, max atom move = 1 1.31199e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3417 | 3.3417 | 3.3417 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092293 | 0.092293 | 0.092293 | 0.0 | 2.60 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.01 Other | | 0.1194 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 249495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249495 -198.17151 -198.17151 3.8532847e-06 -5.4355072e-05 1.618931e-06 6.4295996e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249495 -198.17151 -198.17151 3.8532847e-06 -5.4355072e-05 1.618931e-06 6.4295996e-05 -198.17151 0 249500 -198.17151 -198.17151 -5.2119758e-07 -4.4174667e-07 -3.6888198e-07 -7.529641e-07 -198.17151 0 249600 -198.17151 -198.17151 -1.900912e-09 7.0142121e-09 9.4601458e-09 -2.2177094e-08 -198.17151 0 249700 -198.17151 -198.17151 1.8264905e-08 1.7943701e-08 2.6484305e-08 1.0366708e-08 -198.17151 0 249800 -198.17151 -198.17151 -1.0049551e-09 5.8238125e-10 -1.2656533e-09 -2.3315932e-09 -198.17151 0 249900 -198.17151 -198.17151 2.5485238e-10 3.9270056e-10 -5.1345858e-11 4.2320242e-10 -198.17151 0 249928 -198.17151 -198.17151 -5.2064313e-10 -8.2039804e-10 -2.5479294e-10 -4.8673842e-10 -198.17151 0 Loop time of 7.07511 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512404 -198.171512404 -198.171512404 Force two-norm initial, final = 2.78819e-07 3.3413e-12 Force max component initial, final = 2.06326e-07 2.63266e-12 Final line search alpha, max atom move = 1 2.63266e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6154 | 6.6154 | 6.6154 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09479 | 0.09479 | 0.09479 | 0.0 | 1.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.01 Other | | 0.3639 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 249928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249928 -198.17151 -198.17151 3.8514405e-06 -5.4347789e-05 1.61314e-06 6.428897e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249928 -198.17151 -198.17151 3.8514405e-06 -5.4347789e-05 1.61314e-06 6.428897e-05 -198.17151 0 249952 -198.17151 -198.17151 1.5842524e-05 1.7189084e-05 1.7237806e-05 1.3100683e-05 -198.17151 0 Loop time of 0.398381 on 1 procs for 24 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 = -198.171512396 -198.171512396 -198.171512396 Force two-norm initial, final = 2.78787e-07 8.87934e-08 Force max component initial, final = 2.06304e-07 5.53162e-08 Final line search alpha, max atom move = 1 5.53162e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37709 | 0.37709 | 0.37709 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Other | | 0.02002 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 249952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249952 -198.17151 -198.17151 1.9693475e-05 -3.7149461e-05 1.8846009e-05 7.7383878e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249952 -198.17151 -198.17151 1.9693475e-05 -3.7149461e-05 1.8846009e-05 7.7383878e-05 -198.17151 0 249988 -198.17151 -198.17151 1.1943863e-08 1.2414227e-08 3.1459268e-08 -8.0419044e-09 -198.17151 0 Loop time of 0.591009 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512388 -198.171512388 -198.171512388 Force two-norm initial, final = 2.90287e-07 6.90373e-09 Force max component initial, final = 2.48325e-07 2.7323e-09 Final line search alpha, max atom move = 0.5 1.36615e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56314 | 0.56314 | 0.56314 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Other | | 0.02589 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 249988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249988 -198.17151 -198.17151 3.8618655e-06 -5.4317692e-05 1.6344017e-06 6.4268887e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249988 -198.17151 -198.17151 3.8618655e-06 -5.4317692e-05 1.6344017e-06 6.4268887e-05 -198.17151 0 250000 -198.17151 -198.17151 5.8019655e-08 -2.6136726e-06 -2.5197316e-06 5.3074632e-06 -198.17151 0 250082 -198.17151 -198.17151 2.0253775e-08 -1.7666388e-08 -1.2090455e-08 9.0518168e-08 -198.17151 0 Loop time of 1.55332 on 1 procs for 94 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151238 -198.17151238 -198.17151238 Force two-norm initial, final = 2.78771e-07 2.98975e-10 Force max component initial, final = 2.06239e-07 2.90473e-10 Final line search alpha, max atom move = 1 2.90473e-10 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 1.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Other | | 0.09611 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 250082 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250082 -198.17151 -198.17151 3.8691859e-06 -5.4339269e-05 1.585673e-06 6.4361154e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250082 -198.17151 -198.17151 3.8691859e-06 -5.4339269e-05 1.585673e-06 6.4361154e-05 -198.17151 0 250100 -198.17151 -198.17151 8.0164771e-09 -1.074983e-06 -5.4655377e-07 1.6455862e-06 -198.17151 0 250119 -198.17151 -198.17151 7.3348558e-10 1.1179812e-07 -1.1512804e-07 5.5303818e-09 -198.17151 0 Loop time of 0.614494 on 1 procs for 37 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512372 -198.171512372 -198.171512372 Force two-norm initial, final = 2.7894e-07 3.5291e-09 Force max component initial, final = 2.06535e-07 1.45409e-09 Final line search alpha, max atom move = 0.5 7.27046e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56604 | 0.56604 | 0.56604 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Other | | 0.04645 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 250119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250119 -198.17151 -198.17151 3.8486278e-06 -5.4201416e-05 1.4773943e-06 6.4269905e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250119 -198.17151 -198.17151 3.8486278e-06 -5.4201416e-05 1.4773943e-06 6.4269905e-05 -198.17151 0 250200 -198.17151 -198.17151 -1.7633843e-07 -1.8060647e-07 -1.7312474e-07 -1.7528407e-07 -198.17151 0 250278 -198.17151 -198.17151 3.2227303e-08 1.7881686e-08 5.1428404e-08 2.7371818e-08 -198.17151 0 Loop time of 2.58911 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512364 -198.171512364 -198.171512364 Force two-norm initial, final = 2.78473e-07 1.96824e-10 Force max component initial, final = 2.06243e-07 1.65034e-10 Final line search alpha, max atom move = 1 1.65034e-10 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3205 | 2.3205 | 2.3205 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089376 | 0.089376 | 0.089376 | 0.0 | 3.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Other | | 0.1789 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 250278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250278 -198.17151 -198.17151 3.8791154e-06 -5.4286822e-05 1.6386923e-06 6.4285475e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250278 -198.17151 -198.17151 3.8791154e-06 -5.4286822e-05 1.6386923e-06 6.4285475e-05 -198.17151 0 250300 -198.17151 -198.17151 4.3852835e-08 7.0308334e-08 1.1212828e-07 -5.087811e-08 -198.17151 0 250400 -198.17151 -198.17151 -1.1699873e-07 1.8734259e-08 -2.1357714e-07 -1.5615332e-07 -198.17151 0 250443 -198.17151 -198.17151 7.5491742e-09 -4.8246909e-09 2.2265934e-08 5.20628e-09 -198.17151 0 Loop time of 2.7056 on 1 procs for 165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512357 -198.171512357 -198.171512357 Force two-norm initial, final = 2.78659e-07 7.62169e-11 Force max component initial, final = 2.06293e-07 7.14515e-11 Final line search alpha, max atom move = 1 7.14515e-11 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4921 | 2.4921 | 2.4921 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085715 | 0.085715 | 0.085715 | 0.0 | 3.17 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Other | | 0.1273 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 250443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250443 -198.17151 -198.17151 3.8534093e-06 -5.4301108e-05 1.6042744e-06 6.4257061e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250443 -198.17151 -198.17151 3.8534093e-06 -5.4301108e-05 1.6042744e-06 6.4257061e-05 -198.17151 0 250500 -198.17151 -198.17151 8.4799659e-07 1.2799947e-06 3.647578e-07 8.9923726e-07 -198.17151 0 250600 -198.17151 -198.17151 4.0452065e-09 2.2326506e-08 -5.7278691e-09 -4.4630172e-09 -198.17151 0 250700 -198.17151 -198.17151 2.570067e-09 3.080002e-09 -4.4197111e-09 9.0499102e-09 -198.17151 0 250800 -198.17151 -198.17151 -1.6298293e-08 -9.1212127e-09 -2.2455596e-08 -1.7318071e-08 -198.17151 0 250900 -198.17151 -198.17151 -6.9641788e-10 1.8726471e-09 1.1666483e-09 -5.128549e-09 -198.17151 0 250973 -198.17151 -198.17151 2.6808534e-10 5.4723591e-10 3.4634223e-10 -8.9322105e-11 -198.17151 0 Loop time of 8.72053 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512349 -198.171512349 -198.171512349 Force two-norm initial, final = 2.78616e-07 3.52408e-12 Force max component initial, final = 2.06201e-07 1.75608e-12 Final line search alpha, max atom move = 1 1.75608e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.069 | 8.069 | 8.069 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 2.50 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.01742 | 0.01742 | 0.01742 | 0.0 | 0.20 Other | | 0.4159 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 250973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250973 -198.17151 -198.17151 3.845135e-06 -5.4287253e-05 1.5771767e-06 6.4245482e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250973 -198.17151 -198.17151 3.845135e-06 -5.4287253e-05 1.5771767e-06 6.4245482e-05 -198.17151 0 251000 -198.17151 -198.17151 -4.4842632e-09 2.0115277e-08 -3.9191792e-08 5.623726e-09 -198.17151 0 251003 -198.17151 -198.17151 -5.9673065e-07 -5.4438764e-07 -7.869152e-07 -4.5888913e-07 -198.17151 0 Loop time of 0.493782 on 1 procs for 30 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 = -198.171512341 -198.171512341 -198.171512341 Force two-norm initial, final = 2.78559e-07 5.65825e-09 Force max component initial, final = 2.06164e-07 2.52522e-09 Final line search alpha, max atom move = 1 2.52522e-09 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46711 | 0.46711 | 0.46711 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 4.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Other | | 0.004626 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251003 -198.17151 -198.17151 3.2471047e-06 -5.4823739e-05 7.8464618e-07 6.3780407e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251003 -198.17151 -198.17151 3.2471047e-06 -5.4823739e-05 7.8464618e-07 6.3780407e-05 -198.17151 0 251100 -198.17151 -198.17151 -1.9647574e-11 5.6143032e-08 -4.8790935e-08 -7.4110396e-09 -198.17151 0 251171 -198.17151 -198.17151 2.9641368e-10 8.3198313e-10 1.4256929e-09 -1.368435e-09 -198.17151 0 Loop time of 2.77492 on 1 procs for 168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512333 -198.171512333 -198.171512333 Force two-norm initial, final = 2.7854e-07 1.3639e-11 Force max component initial, final = 2.04672e-07 4.57506e-12 Final line search alpha, max atom move = 1 4.57506e-12 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6183 | 2.6183 | 2.6183 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008353 | 0.008353 | 0.008353 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Other | | 0.1479 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251171 -198.17151 -198.17151 3.8431081e-06 -5.4270068e-05 1.5677439e-06 6.4231648e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251171 -198.17151 -198.17151 3.8431081e-06 -5.4270068e-05 1.5677439e-06 6.4231648e-05 -198.17151 0 251200 -198.17151 -198.17151 1.4880981e-06 5.2180185e-06 -2.5496263e-06 1.7959021e-06 -198.17151 0 251300 -198.17151 -198.17151 7.0536971e-09 2.3828623e-08 2.0176827e-08 -2.2844359e-08 -198.17151 0 251391 -198.17151 -198.17151 5.418015e-10 4.1998233e-10 -3.1545244e-10 1.5208746e-09 -198.17151 0 Loop time of 3.62825 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512325 -198.171512325 -198.171512325 Force two-norm initial, final = 2.7849e-07 7.02162e-12 Force max component initial, final = 2.0612e-07 4.8805e-12 Final line search alpha, max atom move = 1 4.8805e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3542 | 3.3542 | 3.3542 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0313 | 0.0313 | 0.0313 | 0.0 | 0.86 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.01 Other | | 0.2422 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251391 -198.17151 -198.17151 3.8423616e-06 -5.4262004e-05 1.5607975e-06 6.4228291e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251391 -198.17151 -198.17151 3.8423616e-06 -5.4262004e-05 1.5607975e-06 6.4228291e-05 -198.17151 0 251400 -198.17151 -198.17151 1.6870937e-08 -6.6973909e-07 1.1191559e-06 -3.98804e-07 -198.17151 0 251500 -198.17151 -198.17151 -2.021503e-08 -9.1034808e-08 1.7947055e-08 1.2442664e-08 -198.17151 0 251600 -198.17151 -198.17151 4.3242128e-09 3.3719767e-08 -2.3280005e-09 -1.8419129e-08 -198.17151 0 251700 -198.17151 -198.17151 -2.4442792e-09 -3.4537468e-09 -3.2837731e-09 -5.9531778e-10 -198.17151 0 251731 -198.17151 -198.17151 2.9612532e-10 -6.0113395e-10 9.5112522e-10 5.383847e-10 -198.17151 0 Loop time of 5.60122 on 1 procs for 340 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 = -198.171512317 -198.171512317 -198.171512317 Force two-norm initial, final = 2.78465e-07 4.30335e-12 Force max component initial, final = 2.06109e-07 3.05217e-12 Final line search alpha, max atom move = 1 3.05217e-12 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1718 | 5.1718 | 5.1718 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090171 | 0.090171 | 0.090171 | 0.0 | 1.61 Output | 0.016483 | 0.016483 | 0.016483 | 0.0 | 0.29 Modify | 0.021093 | 0.021093 | 0.021093 | 0.0 | 0.38 Other | | 0.3017 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251731 -198.17151 -198.17151 3.8411201e-06 -5.4254569e-05 1.5568532e-06 6.4221076e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251731 -198.17151 -198.17151 3.8411201e-06 -5.4254569e-05 1.5568532e-06 6.4221076e-05 -198.17151 0 251796 -198.17151 -198.17151 4.1835855e-07 5.6868901e-07 5.541006e-07 1.3228605e-07 -198.17151 0 Loop time of 1.07843 on 1 procs for 65 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512309 -198.171512309 -198.171512309 Force two-norm initial, final = 2.78433e-07 3.64286e-09 Force max component initial, final = 2.06086e-07 1.82493e-09 Final line search alpha, max atom move = 1 1.82493e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99558 | 0.99558 | 0.99558 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Other | | 0.06316 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251796 -198.17151 -198.17151 4.2581571e-06 -5.3676816e-05 2.1047882e-06 6.43465e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251796 -198.17151 -198.17151 4.2581571e-06 -5.3676816e-05 2.1047882e-06 6.43465e-05 -198.17151 0 251800 -198.17151 -198.17151 1.5073682e-08 -2.7063817e-08 8.3315692e-08 -1.1030828e-08 -198.17151 0 251866 -198.17151 -198.17151 2.1089881e-09 4.5859451e-08 -9.4254748e-08 5.4722261e-08 -198.17151 0 Loop time of 1.17437 on 1 procs for 70 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 = -198.171512301 -198.171512301 -198.171512301 Force two-norm initial, final = 2.77621e-07 1.52919e-09 Force max component initial, final = 2.06488e-07 3.90945e-10 Final line search alpha, max atom move = 0.5 1.95472e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 2.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.020514 | 0.020514 | 0.020514 | 0.0 | 1.75 Other | | 0.05175 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251866 -198.17151 -198.17151 3.8409039e-06 -5.4191207e-05 1.4512096e-06 6.4262709e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251866 -198.17151 -198.17151 3.8409039e-06 -5.4191207e-05 1.4512096e-06 6.4262709e-05 -198.17151 0 251900 -198.17151 -198.17151 -9.5868273e-09 -5.5598829e-07 -4.3844457e-07 9.6567238e-07 -198.17151 0 251943 -198.17151 -198.17151 -2.7181001e-09 8.4101018e-08 -1.4902571e-07 5.6770394e-08 -198.17151 0 Loop time of 1.26908 on 1 procs for 77 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512294 -198.171512293 -198.171512293 Force two-norm initial, final = 2.78402e-07 1.6459e-09 Force max component initial, final = 2.0622e-07 4.78225e-10 Final line search alpha, max atom move = 0.5 2.39112e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 8.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Other | | 0.02857 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 251943 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251943 -198.17151 -198.17151 3.8350252e-06 -5.4144569e-05 1.3912066e-06 6.4258438e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251943 -198.17151 -198.17151 3.8350252e-06 -5.4144569e-05 1.3912066e-06 6.4258438e-05 -198.17151 0 252000 -198.17151 -198.17151 2.0827248e-08 5.7637704e-08 6.3585587e-08 -5.8741547e-08 -198.17151 0 252017 -198.17151 -198.17151 7.3250498e-08 8.9239962e-08 8.5640328e-08 4.4871203e-08 -198.17151 0 Loop time of 1.21933 on 1 procs for 74 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512286 -198.171512286 -198.171512286 Force two-norm initial, final = 2.78297e-07 1.00153e-09 Force max component initial, final = 2.06206e-07 3.00902e-10 Final line search alpha, max atom move = 0.5 1.50451e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 1.97 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Other | | 0.04799 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252017 -198.17151 -198.17151 3.9100021e-06 -5.4130935e-05 1.6206243e-06 6.4240317e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252017 -198.17151 -198.17151 3.9100021e-06 -5.4130935e-05 1.6206243e-06 6.4240317e-05 -198.17151 0 252100 -198.17151 -198.17151 -2.2963914e-08 -6.2524408e-09 -1.3263947e-08 -4.9375355e-08 -198.17151 0 252155 -198.17151 -198.17151 -8.4018596e-09 -1.1803607e-08 -7.1374938e-09 -6.2644786e-09 -198.17151 0 Loop time of 2.28144 on 1 procs for 138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512278 -198.171512278 -198.171512278 Force two-norm initial, final = 2.78196e-07 5.36784e-11 Force max component initial, final = 2.06148e-07 3.78779e-11 Final line search alpha, max atom move = 1 3.78779e-11 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1101 | 2.1101 | 2.1101 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047711 | 0.047711 | 0.047711 | 0.0 | 2.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.91 Other | | 0.1029 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252155 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252155 -198.17151 -198.17151 3.8273702e-06 -5.4223458e-05 1.5226451e-06 6.4182924e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252155 -198.17151 -198.17151 3.8273702e-06 -5.4223458e-05 1.5226451e-06 6.4182924e-05 -198.17151 0 252200 -198.17151 -198.17151 -5.1975128e-09 5.7930044e-08 -8.0098176e-08 6.5755939e-09 -198.17151 0 252225 -198.17151 -198.17151 4.3769414e-09 -3.7439747e-08 2.1729836e-08 2.8840736e-08 -198.17151 0 Loop time of 1.17367 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151227 -198.17151227 -198.17151227 Force two-norm initial, final = 2.78275e-07 1.89854e-09 Force max component initial, final = 2.05963e-07 4.79414e-10 Final line search alpha, max atom move = 0.5 2.39707e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003619 | 0.003619 | 0.003619 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.133 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252225 -198.17151 -198.17151 3.8391094e-06 -5.4240666e-05 1.546244e-06 6.421175e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252225 -198.17151 -198.17151 3.8391094e-06 -5.4240666e-05 1.546244e-06 6.421175e-05 -198.17151 0 252300 -198.17151 -198.17151 2.6040168e-08 -1.6038796e-07 3.1048549e-07 -7.1977023e-08 -198.17151 0 252400 -198.17151 -198.17151 1.7237035e-09 1.2339167e-09 1.0193494e-08 -6.2563e-09 -198.17151 0 252442 -198.17151 -198.17151 1.1548439e-09 -5.0649768e-10 2.5182186e-09 1.4528109e-09 -198.17151 0 Loop time of 3.57047 on 1 procs for 217 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512262 -198.171512262 -198.171512262 Force two-norm initial, final = 2.78368e-07 1.20572e-11 Force max component initial, final = 2.06056e-07 8.08098e-12 Final line search alpha, max atom move = 1 8.08098e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2527 | 3.2527 | 3.2527 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088281 | 0.088281 | 0.088281 | 0.0 | 2.47 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.01 Other | | 0.229 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252442 -198.17151 -198.17151 3.8348635e-06 -5.4195315e-05 1.5218074e-06 6.4178098e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252442 -198.17151 -198.17151 3.8348635e-06 -5.4195315e-05 1.5218074e-06 6.4178098e-05 -198.17151 0 252500 -198.17151 -198.17151 1.4299675e-08 7.0480022e-08 7.2941302e-08 -1.005223e-07 -198.17151 0 252511 -198.17151 -198.17151 -1.4516496e-07 6.4700912e-07 -4.3577984e-07 -6.4672416e-07 -198.17151 0 Loop time of 1.1511 on 1 procs for 69 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512254 -198.171512254 -198.171512254 Force two-norm initial, final = 2.78209e-07 3.77337e-09 Force max component initial, final = 2.05948e-07 2.07626e-09 Final line search alpha, max atom move = 1 2.07626e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044099 | 0.044099 | 0.044099 | 0.0 | 3.83 Output | 0.020418 | 0.020418 | 0.020418 | 0.0 | 1.77 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Other | | 0.05138 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252511 -198.17151 -198.17151 3.687542e-06 -5.353932e-05 1.0782961e-06 6.352365e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252511 -198.17151 -198.17151 3.687542e-06 -5.353932e-05 1.0782961e-06 6.352365e-05 -198.17151 0 252600 -198.17151 -198.17151 -1.3974837e-08 -3.6111564e-08 -1.443032e-08 8.6173736e-09 -198.17151 0 252700 -198.17151 -198.17151 1.473802e-09 -4.0772519e-10 1.5824717e-09 3.2466594e-09 -198.17151 0 252726 -198.17151 -198.17151 9.8536935e-11 2.2301578e-10 -9.527821e-11 1.6787323e-10 -198.17151 0 Loop time of 3.54635 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512246 -198.171512246 -198.171512246 Force two-norm initial, final = 2.75304e-07 3.98813e-12 Force max component initial, final = 2.03848e-07 7.51468e-13 Final line search alpha, max atom move = 1 7.51468e-13 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3063 | 3.3063 | 3.3063 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067799 | 0.067799 | 0.067799 | 0.0 | 1.91 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.01 Other | | 0.1717 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 252726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252726 -198.17151 -198.17151 3.8317858e-06 -5.4177692e-05 1.5087513e-06 6.4164298e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252726 -198.17151 -198.17151 3.8317858e-06 -5.4177692e-05 1.5087513e-06 6.4164298e-05 -198.17151 0 252800 -198.17151 -198.17151 -2.3296495e-06 -3.9120798e-06 -3.3043369e-06 2.2746812e-07 -198.17151 0 252900 -198.17151 -198.17151 -8.9861708e-09 -1.5888903e-08 1.0995527e-08 -2.2065136e-08 -198.17151 0 253000 -198.17151 -198.17151 1.3366183e-08 1.0949172e-07 1.9944136e-08 -8.9337303e-08 -198.17151 0 253020 -198.17151 -198.17151 1.1610176e-08 1.0594376e-08 1.4898987e-08 9.3371651e-09 -198.17151 0 Loop time of 4.80235 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 = -198.171512238 -198.171512238 -198.171512238 Force two-norm initial, final = 2.78139e-07 6.72235e-11 Force max component initial, final = 2.05904e-07 4.7811e-11 Final line search alpha, max atom move = 1 4.7811e-11 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.465 | 4.465 | 4.465 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13669 | 0.13669 | 0.13669 | 0.0 | 2.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.01 Other | | 0.1999 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253020 -198.17151 -198.17151 3.8422932e-06 -5.4158834e-05 1.5185055e-06 6.4167208e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253020 -198.17151 -198.17151 3.8422932e-06 -5.4158834e-05 1.5185055e-06 6.4167208e-05 -198.17151 0 253100 -198.17151 -198.17151 1.4009637e-09 -4.1039928e-08 2.479449e-08 2.0448329e-08 -198.17151 0 253200 -198.17151 -198.17151 1.49812e-09 1.6627281e-09 3.3641605e-09 -5.3252867e-10 -198.17151 0 253228 -198.17151 -198.17151 -1.7753251e-09 -2.6772191e-09 -3.1937418e-09 5.4498558e-10 -198.17151 0 Loop time of 3.4341 on 1 procs for 208 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 = -198.171512231 -198.171512231 -198.171512231 Force two-norm initial, final = 2.78109e-07 1.5508e-11 Force max component initial, final = 2.05913e-07 1.02487e-11 Final line search alpha, max atom move = 1 1.02487e-11 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1994 | 3.1994 | 3.1994 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047071 | 0.047071 | 0.047071 | 0.0 | 1.37 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.49 Other | | 0.1708 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253228 -198.17151 -198.17151 3.8278742e-06 -5.416361e-05 1.4951565e-06 6.4152076e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253228 -198.17151 -198.17151 3.8278742e-06 -5.416361e-05 1.4951565e-06 6.4152076e-05 -198.17151 0 253300 -198.17151 -198.17151 -1.8025956e-06 -1.7328669e-06 -1.831036e-06 -1.8438838e-06 -198.17151 0 253349 -198.17151 -198.17151 -2.286771e-08 -3.1894471e-08 -2.6663218e-08 -1.0045439e-08 -198.17151 0 Loop time of 1.99318 on 1 procs for 121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512223 -198.171512223 -198.171512223 Force two-norm initial, final = 2.78081e-07 1.38359e-10 Force max component initial, final = 2.05864e-07 1.0235e-10 Final line search alpha, max atom move = 1 1.0235e-10 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8339 | 1.8339 | 1.8339 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022383 | 0.022383 | 0.022383 | 0.0 | 1.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Other | | 0.1366 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253349 -198.17151 -198.17151 3.8057898e-06 -5.4184384e-05 1.4665229e-06 6.4135231e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253349 -198.17151 -198.17151 3.8057898e-06 -5.4184384e-05 1.4665229e-06 6.4135231e-05 -198.17151 0 253400 -198.17151 -198.17151 -4.3185848e-06 -4.0541304e-06 -4.1795866e-06 -4.7220375e-06 -198.17151 0 253500 -198.17151 -198.17151 -1.6811551e-10 -1.6034243e-09 -9.4803473e-10 2.0471125e-09 -198.17151 0 253501 -198.17151 -198.17151 6.4493404e-09 -4.6381184e-09 1.9385514e-08 4.6006254e-09 -198.17151 0 Loop time of 2.47873 on 1 procs for 152 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512215 -198.171512215 -198.171512215 Force two-norm initial, final = 2.78081e-07 6.59894e-11 Force max component initial, final = 2.0581e-07 6.22083e-11 Final line search alpha, max atom move = 1 6.22083e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3294 | 2.3294 | 2.3294 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068585 | 0.068585 | 0.068585 | 0.0 | 2.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Other | | 0.08033 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253501 -198.17151 -198.17151 3.8341019e-06 -5.4148675e-05 1.5073439e-06 6.4143637e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253501 -198.17151 -198.17151 3.8341019e-06 -5.4148675e-05 1.5073439e-06 6.4143637e-05 -198.17151 0 253597 -198.17151 -198.17151 -4.4768366e-09 -3.3094158e-09 -4.9763658e-09 -5.1447282e-09 -198.17151 0 Loop time of 1.55455 on 1 procs for 96 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512207 -198.171512207 -198.171512207 Force two-norm initial, final = 2.78031e-07 3.70394e-11 Force max component initial, final = 2.05837e-07 1.65095e-11 Final line search alpha, max atom move = 1 1.65095e-11 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Other | | 0.07586 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253597 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253597 -198.17151 -198.17151 3.8221454e-06 -5.4138897e-05 1.4776947e-06 6.4127639e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253597 -198.17151 -198.17151 3.8221454e-06 -5.4138897e-05 1.4776947e-06 6.4127639e-05 -198.17151 0 253600 -198.17151 -198.17151 -3.4924681e-05 3.1392852e-07 -0.00010151107 -3.5769071e-06 -198.17151 0 253700 -198.17151 -198.17151 -1.4935442e-09 7.9318352e-09 2.619041e-08 -3.8602878e-08 -198.17151 0 253800 -198.17151 -198.17151 -2.6416551e-08 -7.9730706e-09 -8.7746895e-09 -6.2501893e-08 -198.17151 0 253900 -198.17151 -198.17151 5.9878359e-10 6.6437063e-10 7.3881156e-10 3.9316857e-10 -198.17151 0 253914 -198.17151 -198.17151 2.8939078e-09 1.1063122e-08 -5.3054732e-09 2.9240747e-09 -198.17151 0 Loop time of 5.12837 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512199 -198.171512199 -198.171512199 Force two-norm initial, final = 2.77971e-07 4.13635e-11 Force max component initial, final = 2.05786e-07 3.55016e-11 Final line search alpha, max atom move = 1 3.55016e-11 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7333 | 4.7333 | 4.7333 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 3.01 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Other | | 0.24 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 253914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253914 -198.17151 -198.17151 3.8285056e-06 -5.4116065e-05 1.4721448e-06 6.4129437e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253914 -198.17151 -198.17151 3.8285056e-06 -5.4116065e-05 1.4721448e-06 6.4129437e-05 -198.17151 0 254000 -198.17151 -198.17151 -4.468738e-07 -4.1621784e-07 -2.5417012e-07 -6.7023345e-07 -198.17151 0 254100 -198.17151 -198.17151 -4.4216087e-07 -3.6347935e-07 -4.5121928e-07 -5.1178399e-07 -198.17151 0 254200 -198.17151 -198.17151 -3.071822e-07 -3.257993e-07 -4.1146234e-07 -1.8428495e-07 -198.17151 0 254300 -198.17151 -198.17151 -1.7597617e-08 -2.0776434e-08 -1.9022354e-08 -1.2994065e-08 -198.17151 0 254400 -198.17151 -198.17151 9.1587049e-10 1.3183892e-09 -4.3422153e-10 1.8634438e-09 -198.17151 0 254439 -198.17151 -198.17151 -1.751858e-10 -2.5247098e-10 -9.2035274e-11 -1.8105114e-10 -198.17151 0 Loop time of 8.58552 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512191 -198.171512191 -198.171512191 Force two-norm initial, final = 2.7793e-07 2.34672e-12 Force max component initial, final = 2.05792e-07 8.10181e-13 Final line search alpha, max atom move = 1 8.10181e-13 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9477 | 7.9477 | 7.9477 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083222 | 0.083222 | 0.083222 | 0.0 | 0.97 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.01 Other | | 0.5534 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254439 -198.17151 -198.17151 3.8244214e-06 -5.4118942e-05 1.4721228e-06 6.4120083e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254439 -198.17151 -198.17151 3.8244214e-06 -5.4118942e-05 1.4721228e-06 6.4120083e-05 -198.17151 0 254500 -198.17151 -198.17151 -7.6450853e-07 3.0086457e-07 -1.5638956e-06 -1.0304946e-06 -198.17151 0 254515 -198.17151 -198.17151 -6.078688e-09 -9.8731981e-08 8.2313538e-08 -1.8176205e-09 -198.17151 0 Loop time of 1.24892 on 1 procs for 76 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512184 -198.171512184 -198.171512184 Force two-norm initial, final = 2.77913e-07 2.0238e-09 Force max component initial, final = 2.05762e-07 4.70547e-10 Final line search alpha, max atom move = 0.5 2.35273e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038254 | 0.0038254 | 0.0038254 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Other | | 0.1421 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254515 -198.17151 -198.17151 3.8174969e-06 -5.4208974e-05 1.5492803e-06 6.4112185e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254515 -198.17151 -198.17151 3.8174969e-06 -5.4208974e-05 1.5492803e-06 6.4112185e-05 -198.17151 0 254600 -198.17151 -198.17151 2.125505e-08 2.3464022e-08 2.1061343e-08 1.9239785e-08 -198.17151 0 254649 -198.17151 -198.17151 7.7756393e-10 1.6965901e-09 1.1552583e-09 -5.1915656e-10 -198.17151 0 Loop time of 2.18776 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512176 -198.171512176 -198.171512176 Force two-norm initial, final = 2.78271e-07 1.34023e-11 Force max component initial, final = 2.05736e-07 5.44437e-12 Final line search alpha, max atom move = 1 5.44437e-12 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0585 | 2.0585 | 2.0585 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065947 | 0.0065947 | 0.0065947 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Other | | 0.1224 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254649 -198.17151 -198.17151 3.8233686e-06 -5.4100048e-05 1.4629413e-06 6.4107213e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254649 -198.17151 -198.17151 3.8233686e-06 -5.4100048e-05 1.4629413e-06 6.4107213e-05 -198.17151 0 254700 -198.17151 -198.17151 3.0057535e-09 -2.1529321e-09 -1.6308795e-08 2.7478988e-08 -198.17151 0 254720 -198.17151 -198.17151 -1.3032527e-08 3.8381472e-08 -6.1747145e-08 -1.5731907e-08 -198.17151 0 Loop time of 1.16952 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512168 -198.171512168 -198.171512168 Force two-norm initial, final = 2.77843e-07 1.10068e-09 Force max component initial, final = 2.05721e-07 3.36135e-10 Final line search alpha, max atom move = 0.5 1.68067e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034962 | 0.0034962 | 0.0034962 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Other | | 0.08829 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254720 -198.17151 -198.17151 3.808523e-06 -5.4054941e-05 1.3947941e-06 6.4085716e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254720 -198.17151 -198.17151 3.808523e-06 -5.4054941e-05 1.3947941e-06 6.4085716e-05 -198.17151 0 254800 -198.17151 -198.17151 1.820325e-06 1.189901e-06 1.9887265e-06 2.2823474e-06 -198.17151 0 254846 -198.17151 -198.17151 4.2431286e-08 3.0873664e-09 9.4628656e-08 2.9577835e-08 -198.17151 0 Loop time of 2.04602 on 1 procs for 126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151216 -198.17151216 -198.17151216 Force two-norm initial, final = 2.77712e-07 3.18855e-10 Force max component initial, final = 2.05652e-07 3.03664e-10 Final line search alpha, max atom move = 1 3.03664e-10 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8655 | 1.8655 | 1.8655 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083587 | 0.083587 | 0.083587 | 0.0 | 4.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Other | | 0.09662 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254846 -198.17151 -198.17151 3.8629619e-06 -5.408177e-05 1.5459362e-06 6.412472e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254846 -198.17151 -198.17151 3.8629619e-06 -5.408177e-05 1.5459362e-06 6.412472e-05 -198.17151 0 254900 -198.17151 -198.17151 1.3939674e-07 9.4141771e-08 7.1020901e-07 -3.8616057e-07 -198.17151 0 Loop time of 0.89372 on 1 procs for 54 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 = -198.171512152 -198.171512152 -198.171512152 Force two-norm initial, final = 2.77853e-07 4.13528e-09 Force max component initial, final = 2.05777e-07 2.27907e-09 Final line search alpha, max atom move = 1 2.27907e-09 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84971 | 0.84971 | 0.84971 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Other | | 0.04117 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 254900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254900 -198.17151 -198.17151 3.9589347e-06 -5.3982263e-05 2.156316e-06 6.3702751e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254900 -198.17151 -198.17151 3.9589347e-06 -5.3982263e-05 2.156316e-06 6.3702751e-05 -198.17151 0 255000 -198.17151 -198.17151 1.8617468e-09 -3.2337342e-09 6.3464449e-09 2.4725297e-09 -198.17151 0 255100 -198.17151 -198.17151 -8.4863822e-09 -6.6769925e-09 -4.5202335e-09 -1.4261921e-08 -198.17151 0 255110 -198.17151 -198.17151 -1.5023629e-09 -4.8741299e-10 -2.2542758e-09 -1.7653999e-09 -198.17151 0 Loop time of 3.47675 on 1 procs for 210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512145 -198.171512145 -198.171512145 Force two-norm initial, final = 2.76708e-07 2.10351e-11 Force max component initial, final = 2.04423e-07 7.23399e-12 Final line search alpha, max atom move = 1 7.23399e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2048 | 3.2048 | 3.2048 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083792 | 0.083792 | 0.083792 | 0.0 | 2.41 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Other | | 0.1876 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 255110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255110 -198.17151 -198.17151 3.8170163e-06 -5.4068464e-05 1.4386376e-06 6.4080875e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255110 -198.17151 -198.17151 3.8170163e-06 -5.4068464e-05 1.4386376e-06 6.4080875e-05 -198.17151 0 255152 -198.17151 -198.17151 -8.0310195e-09 -4.7803594e-08 2.1554695e-08 2.15584e-09 -198.17151 0 Loop time of 0.703843 on 1 procs for 42 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512137 -198.171512137 -198.171512137 Force two-norm initial, final = 2.77716e-07 3.46449e-09 Force max component initial, final = 2.05636e-07 9.56359e-10 Final line search alpha, max atom move = 0.5 4.7818e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65429 | 0.65429 | 0.65429 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Other | | 0.02692 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 255152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255152 -198.17151 -198.17151 3.809467e-06 -5.4107308e-05 1.4571497e-06 6.4078559e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255152 -198.17151 -198.17151 3.809467e-06 -5.4107308e-05 1.4571497e-06 6.4078559e-05 -198.17151 0 255200 -198.17151 -198.17151 2.1919146e-07 -4.6517262e-06 -5.2818013e-06 1.0591102e-05 -198.17151 0 255300 -198.17151 -198.17151 -1.3421845e-09 -1.7812772e-09 -3.9892531e-09 1.7439769e-09 -198.17151 0 255397 -198.17151 -198.17151 5.8653879e-10 1.3524251e-11 1.4307219e-09 3.153702e-10 -198.17151 0 Loop time of 4.07408 on 1 procs for 245 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512129 -198.171512129 -198.171512129 Force two-norm initial, final = 2.77815e-07 5.65035e-12 Force max component initial, final = 2.05629e-07 4.5912e-12 Final line search alpha, max atom move = 1 4.5912e-12 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7906 | 3.7906 | 3.7906 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073478 | 0.073478 | 0.073478 | 0.0 | 1.80 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.01 Other | | 0.2094 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 255397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255397 -198.17151 -198.17151 3.8170873e-06 -5.4050995e-05 1.4318031e-06 6.4070454e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255397 -198.17151 -198.17151 3.8170873e-06 -5.4050995e-05 1.4318031e-06 6.4070454e-05 -198.17151 0 255400 -198.17151 -198.17151 -3.4947834e-05 3.8603103e-07 -0.0001016444 -3.5851333e-06 -198.17151 0 255500 -198.17151 -198.17151 3.7230321e-08 5.0219374e-08 6.1110824e-08 3.6076604e-10 -198.17151 0 255600 -198.17151 -198.17151 1.9409962e-09 1.1235682e-08 1.2877613e-09 -6.7004549e-09 -198.17151 0 255604 -198.17151 -198.17151 1.7493975e-08 1.1592191e-08 2.2638213e-08 1.825152e-08 -198.17151 0 Loop time of 3.41383 on 1 procs for 207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512121 -198.171512121 -198.171512121 Force two-norm initial, final = 2.77655e-07 1.01158e-10 Force max component initial, final = 2.05603e-07 7.26462e-11 Final line search alpha, max atom move = 1 7.26462e-11 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2159 | 3.2159 | 3.2159 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071585 | 0.071585 | 0.071585 | 0.0 | 2.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.01 Other | | 0.1259 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 255604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255604 -198.17151 -198.17151 3.8329428e-06 -5.4030999e-05 1.4477825e-06 6.4082045e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255604 -198.17151 -198.17151 3.8329428e-06 -5.4030999e-05 1.4477825e-06 6.4082045e-05 -198.17151 0 255700 -198.17151 -198.17151 1.0956062e-08 3.3847585e-09 2.4480927e-08 5.0025015e-09 -198.17151 0 255711 -198.17151 -198.17151 -2.2367934e-09 1.1758128e-09 -3.5896335e-09 -4.2965595e-09 -198.17151 0 Loop time of 1.76666 on 1 procs for 107 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512113 -198.171512113 -198.171512113 Force two-norm initial, final = 2.77644e-07 3.452e-11 Force max component initial, final = 2.0564e-07 1.37877e-11 Final line search alpha, max atom move = 1 1.37877e-11 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5855 | 1.5855 | 1.5855 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046135 | 0.046135 | 0.046135 | 0.0 | 2.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Other | | 0.1348 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 255711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255711 -198.17151 -198.17151 3.8122396e-06 -5.403296e-05 1.4163955e-06 6.4053283e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255711 -198.17151 -198.17151 3.8122396e-06 -5.403296e-05 1.4163955e-06 6.4053283e-05 -198.17151 0 255800 -198.17151 -198.17151 -8.0943212e-07 -3.7119798e-07 3.4045611e-06 -5.4616595e-06 -198.17151 0 255900 -198.17151 -198.17151 -1.6279785e-08 -3.3425725e-08 1.1816652e-08 -2.7230283e-08 -198.17151 0 256000 -198.17151 -198.17151 -9.3198367e-10 -1.7610171e-09 5.280326e-11 -1.0877371e-09 -198.17151 0 256073 -198.17151 -198.17151 -2.4016435e-10 -4.3496621e-10 -1.4750521e-10 -1.3802162e-10 -198.17151 0 Loop time of 5.95779 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512105 -198.171512105 -198.171512105 Force two-norm initial, final = 2.77577e-07 2.33814e-12 Force max component initial, final = 2.05547e-07 1.39581e-12 Final line search alpha, max atom move = 1 1.39581e-12 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5449 | 5.5449 | 5.5449 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074988 | 0.074988 | 0.074988 | 0.0 | 1.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.337 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256073 -198.17151 -198.17151 3.8132191e-06 -5.4026113e-05 1.414581e-06 6.4051189e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256073 -198.17151 -198.17151 3.8132191e-06 -5.4026113e-05 1.414581e-06 6.4051189e-05 -198.17151 0 256100 -198.17151 -198.17151 4.7888421e-08 2.812897e-08 5.1069145e-08 6.4467148e-08 -198.17151 0 256200 -198.17151 -198.17151 -7.4164857e-09 -1.3854039e-08 2.1061745e-08 -2.9457163e-08 -198.17151 0 256300 -198.17151 -198.17151 3.7813832e-10 4.0439147e-10 7.4340648e-10 -1.338299e-11 -198.17151 0 256336 -198.17151 -198.17151 -6.9711781e-10 -6.4755006e-10 -5.428461e-10 -9.0095728e-10 -198.17151 0 Loop time of 4.29772 on 1 procs for 263 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512098 -198.171512098 -198.171512098 Force two-norm initial, final = 2.77557e-07 4.52115e-12 Force max component initial, final = 2.05541e-07 2.89118e-12 Final line search alpha, max atom move = 1 2.89118e-12 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9829 | 3.9829 | 3.9829 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082308 | 0.082308 | 0.082308 | 0.0 | 1.92 Output | 0.020411 | 0.020411 | 0.020411 | 0.0 | 0.47 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.01 Other | | 0.2116 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256336 -198.17151 -198.17151 3.8117387e-06 -5.4017833e-05 1.4088982e-06 6.4044151e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256336 -198.17151 -198.17151 3.8117387e-06 -5.4017833e-05 1.4088982e-06 6.4044151e-05 -198.17151 0 256400 -198.17151 -198.17151 2.0174169e-07 1.8990729e-07 2.19345e-07 1.9597277e-07 -198.17151 0 256442 -198.17151 -198.17151 1.2757409e-08 2.1060298e-08 1.3323577e-08 3.8883504e-09 -198.17151 0 Loop time of 1.72065 on 1 procs for 106 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 = -198.17151209 -198.17151209 -198.17151209 Force two-norm initial, final = 2.77524e-07 8.21541e-11 Force max component initial, final = 2.05518e-07 6.75827e-11 Final line search alpha, max atom move = 1 6.75827e-11 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6012 | 1.6012 | 1.6012 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005142 | 0.005142 | 0.005142 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Other | | 0.1141 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256442 -198.17151 -198.17151 3.824161e-06 -5.3987709e-05 1.4175537e-06 6.4042639e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256442 -198.17151 -198.17151 3.824161e-06 -5.3987709e-05 1.4175537e-06 6.4042639e-05 -198.17151 0 256500 -198.17151 -198.17151 -5.6907758e-07 -5.7818868e-07 -5.6172794e-07 -5.6731612e-07 -198.17151 0 256550 -198.17151 -198.17151 -6.5968042e-09 -1.6291007e-09 -8.3922711e-09 -9.7690408e-09 -198.17151 0 Loop time of 1.74167 on 1 procs for 108 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512082 -198.171512082 -198.171512082 Force two-norm initial, final = 2.77459e-07 9.72956e-11 Force max component initial, final = 2.05513e-07 3.13489e-11 Final line search alpha, max atom move = 1 3.13489e-11 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6177 | 1.6177 | 1.6177 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 1.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Other | | 0.09805 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256550 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256550 -198.17151 -198.17151 3.8038299e-06 -5.400189e-05 1.390629e-06 6.402275e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256550 -198.17151 -198.17151 3.8038299e-06 -5.400189e-05 1.390629e-06 6.402275e-05 -198.17151 0 256553 -198.17151 -198.17151 -3.5061361e-05 3.4248626e-07 -0.00010184259 -3.6839762e-06 -198.17151 0 Loop time of 0.0462489 on 1 procs for 3 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512074 -198.171512074 -198.171512074 Force two-norm initial, final = 2.77443e-07 3.32399e-07 Force max component initial, final = 2.05449e-07 3.26814e-07 Final line search alpha, max atom move = 1 3.26814e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045599 | 0.045599 | 0.045599 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01 Other | | 0.0004821 | | | 1.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256553 -198.17151 -198.17151 -3.1251933e-05 -5.3649329e-05 -0.00010044875 6.0342277e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256553 -198.17151 -198.17151 -3.1251933e-05 -5.3649329e-05 -0.00010044875 6.0342277e-05 -198.17151 0 256600 -198.17151 -198.17151 2.63388e-07 1.3520908e-05 9.4639339e-06 -2.2194678e-05 -198.17151 0 256626 -198.17151 -198.17151 4.4478622e-09 9.6101632e-08 -8.1491915e-08 -1.2661307e-09 -198.17151 0 Loop time of 1.19967 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512066 -198.171512066 -198.171512066 Force two-norm initial, final = 4.32951e-07 2.10882e-09 Force max component initial, final = 3.22341e-07 6.00129e-10 Final line search alpha, max atom move = 0.5 3.00065e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 3.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Other | | 0.07234 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256626 -198.17151 -198.17151 3.8128539e-06 -5.3887221e-05 1.3070798e-06 6.4018703e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256626 -198.17151 -198.17151 3.8128539e-06 -5.3887221e-05 1.3070798e-06 6.4018703e-05 -198.17151 0 256700 -198.17151 -198.17151 1.8449974e-06 5.5685221e-07 3.4846032e-06 1.4935367e-06 -198.17151 0 256800 -198.17151 -198.17151 2.092222e-08 4.7996168e-08 2.2951333e-09 1.2475359e-08 -198.17151 0 Loop time of 2.8483 on 1 procs for 174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512059 -198.171512059 -198.171512059 Force two-norm initial, final = 2.7721e-07 1.59842e-10 Force max component initial, final = 2.05436e-07 1.5402e-10 Final line search alpha, max atom move = 1 1.5402e-10 Iterations, force evaluations = 174 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7023 | 2.7023 | 2.7023 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045365 | 0.045365 | 0.045365 | 0.0 | 1.59 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Other | | 0.1002 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256800 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256800 -198.17151 -198.17151 3.8282961e-06 -5.3926912e-05 1.385617e-06 6.4026183e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256800 -198.17151 -198.17151 3.8282961e-06 -5.3926912e-05 1.385617e-06 6.4026183e-05 -198.17151 0 256900 -198.17151 -198.17151 -1.2659379e-09 -1.0113549e-09 -1.6947901e-09 -1.0916689e-09 -198.17151 0 Loop time of 1.64301 on 1 procs for 100 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512051 -198.171512051 -198.171512051 Force two-norm initial, final = 2.77297e-07 1.06464e-11 Force max component initial, final = 2.0546e-07 5.43859e-12 Final line search alpha, max atom move = 1 5.43859e-12 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5654 | 1.5654 | 1.5654 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Other | | 0.03175 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 256900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256900 -198.17151 -198.17151 3.805129e-06 -5.3967485e-05 1.3764674e-06 6.4006405e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256900 -198.17151 -198.17151 3.805129e-06 -5.3967485e-05 1.3764674e-06 6.4006405e-05 -198.17151 0 257000 -198.17151 -198.17151 1.8177029e-06 1.4518152e-06 1.9947147e-06 2.0065788e-06 -198.17151 0 257100 -198.17151 -198.17151 4.3583254e-09 -1.6164391e-07 -4.5381382e-08 2.2010027e-07 -198.17151 0 257200 -198.17151 -198.17151 -2.6677768e-08 -4.1464228e-08 -3.511592e-08 -3.4531571e-09 -198.17151 0 257300 -198.17151 -198.17151 2.9955671e-08 4.0637665e-08 -3.0405864e-09 5.2269935e-08 -198.17151 0 257400 -198.17151 -198.17151 7.0933147e-09 1.4511161e-08 1.1263649e-09 5.6424182e-09 -198.17151 0 257451 -198.17151 -198.17151 -3.0310302e-09 2.6047855e-10 -4.9761544e-09 -4.3774148e-09 -198.17151 0 Loop time of 9.06153 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512043 -198.171512043 -198.171512043 Force two-norm initial, final = 2.7733e-07 2.15688e-11 Force max component initial, final = 2.05397e-07 1.59685e-11 Final line search alpha, max atom move = 1 1.59685e-11 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3318 | 8.3318 | 8.3318 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18631 | 0.18631 | 0.18631 | 0.0 | 2.06 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.01 Other | | 0.542 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257451 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257451 -198.17151 -198.17151 3.8023378e-06 -5.3957742e-05 1.3679265e-06 6.3996829e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257451 -198.17151 -198.17151 3.8023378e-06 -5.3957742e-05 1.3679265e-06 6.3996829e-05 -198.17151 0 257500 -198.17151 -198.17151 5.0464936e-08 -2.2505863e-06 2.7311767e-06 -3.291956e-07 -198.17151 0 257600 -198.17151 -198.17151 -7.9372178e-10 1.6095899e-08 -6.9628931e-09 -1.1514172e-08 -198.17151 0 257700 -198.17151 -198.17151 4.4874067e-09 9.9438596e-09 7.0370417e-10 2.8146563e-09 -198.17151 0 257760 -198.17151 -198.17151 8.3477017e-10 1.2810212e-09 -2.011388e-10 1.4244281e-09 -198.17151 0 Loop time of 5.10098 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512035 -198.171512035 -198.171512035 Force two-norm initial, final = 2.77287e-07 6.49553e-12 Force max component initial, final = 2.05366e-07 4.571e-12 Final line search alpha, max atom move = 1 4.571e-12 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7353 | 4.7353 | 4.7353 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097069 | 0.097069 | 0.097069 | 0.0 | 1.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.2679 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257760 -198.17151 -198.17151 3.8051953e-06 -5.3948261e-05 1.3674782e-06 6.3996369e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257760 -198.17151 -198.17151 3.8051953e-06 -5.3948261e-05 1.3674782e-06 6.3996369e-05 -198.17151 0 257773 -198.17151 -198.17151 -1.3268143e-09 -1.8261481e-07 -8.2337753e-07 1.0020119e-06 -198.17151 0 Loop time of 0.233682 on 1 procs for 13 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 = -198.171512028 -198.171512028 -198.171512028 Force two-norm initial, final = 2.77267e-07 1.01701e-08 Force max component initial, final = 2.05365e-07 3.7419e-09 Final line search alpha, max atom move = 1 3.7419e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16982 | 0.16982 | 0.16982 | 0.0 | 72.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.01 Other | | 0.06316 | | | 27.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257773 -198.17151 -198.17151 3.8019962e-06 -5.412371e-05 5.3905706e-07 6.4990641e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257773 -198.17151 -198.17151 3.8019962e-06 -5.412371e-05 5.3905706e-07 6.4990641e-05 -198.17151 0 257800 -198.17151 -198.17151 -7.6970909e-07 -2.68485e-06 1.2526445e-06 -8.7692176e-07 -198.17151 0 257887 -198.17151 -198.17151 4.6352912e-09 6.0711056e-09 6.8981528e-09 9.3661519e-10 -198.17151 0 Loop time of 1.86501 on 1 procs for 114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151202 -198.17151202 -198.17151202 Force two-norm initial, final = 2.80114e-07 3.29895e-11 Force max component initial, final = 2.08555e-07 2.21362e-11 Final line search alpha, max atom move = 1 2.21362e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7479 | 1.7479 | 1.7479 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056143 | 0.0056143 | 0.0056143 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Other | | 0.1112 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257887 -198.17151 -198.17151 3.8069517e-06 -5.3926548e-05 1.3641078e-06 6.3983295e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257887 -198.17151 -198.17151 3.8069517e-06 -5.3926548e-05 1.3641078e-06 6.3983295e-05 -198.17151 0 257900 -198.17151 -198.17151 5.7033196e-09 3.1760099e-07 7.8169228e-07 -1.0821833e-06 -198.17151 0 257929 -198.17151 -198.17151 1.112557e-07 5.8103695e-08 7.7845725e-08 1.9781769e-07 -198.17151 0 Loop time of 0.686118 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171512012 -198.171512012 -198.171512012 Force two-norm initial, final = 2.77191e-07 3.53922e-09 Force max component initial, final = 2.05323e-07 1.058e-09 Final line search alpha, max atom move = 0.5 5.28999e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59585 | 0.59585 | 0.59585 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 3.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Other | | 0.0676 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 257929 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257929 -198.17151 -198.17151 3.9125667e-06 -5.3866093e-05 1.4298342e-06 6.4173959e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257929 -198.17151 -198.17151 3.9125667e-06 -5.3866093e-05 1.4298342e-06 6.4173959e-05 -198.17151 0 258000 -198.17151 -198.17151 2.9641451e-07 2.8845304e-07 2.976718e-07 3.0311868e-07 -198.17151 0 258100 -198.17151 -198.17151 4.2710082e-10 2.0787176e-09 -6.9256769e-10 -1.0484748e-10 -198.17151 0 258145 -198.17151 -198.17151 1.7405081e-09 2.0245097e-09 -1.3931711e-09 4.5901857e-09 -198.17151 0 Loop time of 3.57254 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171512004 -198.171512004 -198.171512004 Force two-norm initial, final = 2.77558e-07 1.73657e-11 Force max component initial, final = 2.05935e-07 1.47299e-11 Final line search alpha, max atom move = 1 1.47299e-11 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3487 | 3.3487 | 3.3487 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051602 | 0.051602 | 0.051602 | 0.0 | 1.44 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.01 Other | | 0.1718 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258145 -198.17151 -198.17151 3.8020218e-06 -5.3913702e-05 1.3453461e-06 6.3974421e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258145 -198.17151 -198.17151 3.8020218e-06 -5.3913702e-05 1.3453461e-06 6.3974421e-05 -198.17151 0 258181 -198.17151 -198.17151 -6.2144795e-06 -6.2565002e-06 -6.359429e-06 -6.0275092e-06 -198.17151 0 Loop time of 0.612614 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511996 -198.171511996 -198.171511996 Force two-norm initial, final = 2.77143e-07 3.47097e-08 Force max component initial, final = 2.05294e-07 2.04075e-08 Final line search alpha, max atom move = 1 2.04075e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60516 | 0.60516 | 0.60516 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Other | | 0.005506 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258181 -198.17151 -198.17151 -2.4152323e-06 -6.0163771e-05 -5.017937e-06 5.7936011e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258181 -198.17151 -198.17151 -2.4152323e-06 -6.0163771e-05 -5.017937e-06 5.7936011e-05 -198.17151 0 258200 -198.17151 -198.17151 1.452766e-05 1.6677264e-06 3.1292273e-05 1.062298e-05 -198.17151 0 258300 -198.17151 -198.17151 -1.6615564e-06 1.4228265e-06 9.3773342e-07 -7.3452292e-06 -198.17151 0 258400 -198.17151 -198.17151 1.1670091e-08 -1.3709749e-07 3.7162752e-07 -1.9951975e-07 -198.17151 0 258500 -198.17151 -198.17151 1.483109e-09 -4.0901541e-08 2.2106636e-08 2.3244231e-08 -198.17151 0 258600 -198.17151 -198.17151 8.6342916e-11 3.3395878e-09 -1.0893449e-09 -1.9912141e-09 -198.17151 0 258612 -198.17151 -198.17151 1.2897305e-08 2.2583721e-08 4.0896063e-08 -2.4787869e-08 -198.17151 0 Loop time of 7.08532 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511989 -198.171511989 -198.171511989 Force two-norm initial, final = 2.77165e-07 1.69946e-10 Force max component initial, final = 1.93066e-07 1.31236e-10 Final line search alpha, max atom move = 1 1.31236e-10 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5516 | 6.5516 | 6.5516 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 1.68 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.4132 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258612 -198.17151 -198.17151 3.8111935e-06 -5.3876166e-05 1.377201e-06 6.3932546e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258612 -198.17151 -198.17151 3.8111935e-06 -5.3876166e-05 1.377201e-06 6.3932546e-05 -198.17151 0 258618 -198.17151 -198.17151 -1.8004388e-05 -1.9769805e-05 -1.5520795e-05 -1.8722566e-05 -198.17151 0 Loop time of 0.115782 on 1 procs for 6 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511981 -198.171511981 -198.171511981 Force two-norm initial, final = 2.7697e-07 1.02107e-07 Force max component initial, final = 2.0516e-07 6.34414e-08 Final line search alpha, max atom move = 1 6.34414e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11449 | 0.11449 | 0.11449 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Other | | 0.0009654 | | | 0.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258618 -198.17151 -198.17151 -1.4207146e-05 -7.366016e-05 -1.4189759e-05 4.522848e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258618 -198.17151 -198.17151 -1.4207146e-05 -7.366016e-05 -1.4189759e-05 4.522848e-05 -198.17151 0 258700 -198.17151 -198.17151 9.5815104e-09 4.2941335e-08 1.0081299e-09 -1.5204933e-08 -198.17151 0 258800 -198.17151 -198.17151 4.1871207e-09 6.2346242e-09 1.4998074e-09 4.8269306e-09 -198.17151 0 258900 -198.17151 -198.17151 -1.3721078e-09 -3.3527427e-10 -7.2743128e-10 -3.0536179e-09 -198.17151 0 258909 -198.17151 -198.17151 -1.5371315e-10 1.3111258e-10 -1.6013207e-10 -4.3211996e-10 -198.17151 0 Loop time of 4.72363 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511973 -198.171511973 -198.171511973 Force two-norm initial, final = 2.89894e-07 1.98948e-12 Force max component initial, final = 2.36376e-07 1.38668e-12 Final line search alpha, max atom move = 1 1.38668e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3914 | 4.3914 | 4.3914 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071498 | 0.071498 | 0.071498 | 0.0 | 1.51 Output | 0.020482 | 0.020482 | 0.020482 | 0.0 | 0.43 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.01 Other | | 0.2396 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 258909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258909 -198.17151 -198.17151 3.7960996e-06 -5.3881764e-05 1.3256977e-06 6.3944365e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258909 -198.17151 -198.17151 3.7960996e-06 -5.3881764e-05 1.3256977e-06 6.3944365e-05 -198.17151 0 259000 -198.17151 -198.17151 -8.245228e-08 6.1207581e-10 -1.6441564e-07 -8.3553279e-08 -198.17151 0 259100 -198.17151 -198.17151 1.5490088e-10 2.5329898e-10 6.5522014e-11 1.4588165e-10 -198.17151 0 259108 -198.17151 -198.17151 8.07479e-10 -1.6914846e-10 1.0459877e-09 1.5455977e-09 -198.17151 0 Loop time of 3.246 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511965 -198.171511965 -198.171511965 Force two-norm initial, final = 2.77006e-07 6.04589e-12 Force max component initial, final = 2.05198e-07 4.95983e-12 Final line search alpha, max atom move = 1 4.95983e-12 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0626 | 3.0626 | 3.0626 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050501 | 0.050501 | 0.050501 | 0.0 | 1.56 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.01 Other | | 0.1324 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259108 -198.17151 -198.17151 3.7960254e-06 -5.387358e-05 1.3216199e-06 6.3940036e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259108 -198.17151 -198.17151 3.7960254e-06 -5.387358e-05 1.3216199e-06 6.3940036e-05 -198.17151 0 259200 -198.17151 -198.17151 2.3868521e-07 -7.851981e-08 6.4034418e-07 1.5423125e-07 -198.17151 0 259228 -198.17151 -198.17151 7.47351e-08 1.651801e-07 1.2189703e-07 -6.2871827e-08 -198.17151 0 Loop time of 1.97625 on 1 procs for 120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511958 -198.171511958 -198.171511958 Force two-norm initial, final = 2.76979e-07 6.96052e-10 Force max component initial, final = 2.05184e-07 5.30064e-10 Final line search alpha, max atom move = 1 5.30064e-10 Iterations, force evaluations = 120 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8089 | 1.8089 | 1.8089 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 1.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.020612 | 0.020612 | 0.020612 | 0.0 | 1.04 Other | | 0.1244 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259228 -198.17151 -198.17151 3.8689542e-06 -5.3699786e-05 1.4372739e-06 6.3869375e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259228 -198.17151 -198.17151 3.8689542e-06 -5.3699786e-05 1.4372739e-06 6.3869375e-05 -198.17151 0 259300 -198.17151 -198.17151 9.8291578e-08 3.623084e-07 1.9486779e-07 -2.6230145e-07 -198.17151 0 259307 -198.17151 -198.17151 -1.2792423e-08 7.4001339e-08 8.0897722e-08 -1.9327633e-07 -198.17151 0 Loop time of 1.31644 on 1 procs for 79 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151195 -198.17151195 -198.17151195 Force two-norm initial, final = 2.76465e-07 2.69481e-09 Force max component initial, final = 2.04957e-07 6.20225e-10 Final line search alpha, max atom move = 0.5 3.10113e-10 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 1.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Other | | 0.06938 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259307 -198.17151 -198.17151 3.7803971e-06 -5.3782509e-05 1.3910293e-06 6.3732671e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259307 -198.17151 -198.17151 3.7803971e-06 -5.3782509e-05 1.3910293e-06 6.3732671e-05 -198.17151 0 259344 -198.17151 -198.17151 1.3137346e-09 1.0996554e-07 9.6670148e-10 -1.0699103e-07 -198.17151 0 Loop time of 0.614781 on 1 procs for 37 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511942 -198.171511942 -198.171511942 Force two-norm initial, final = 2.76483e-07 3.58904e-09 Force max component initial, final = 2.04519e-07 1.43803e-09 Final line search alpha, max atom move = 0.5 7.19014e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58667 | 0.58667 | 0.58667 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Other | | 0.02619 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259344 -198.17151 -198.17151 3.793487e-06 -5.3738077e-05 1.305837e-06 6.3812701e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259344 -198.17151 -198.17151 3.793487e-06 -5.3738077e-05 1.305837e-06 6.3812701e-05 -198.17151 0 259400 -198.17151 -198.17151 -2.1714574e-06 -1.0740894e-06 -3.3369856e-06 -2.1032972e-06 -198.17151 0 259475 -198.17151 -198.17151 3.4445307e-09 5.8644269e-09 2.7968619e-09 1.6723033e-09 -198.17151 0 Loop time of 2.16203 on 1 procs for 131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511934 -198.171511934 -198.171511934 Force two-norm initial, final = 2.76435e-07 2.4147e-11 Force max component initial, final = 2.04775e-07 1.8819e-11 Final line search alpha, max atom move = 1 1.8819e-11 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0373 | 2.0373 | 2.0373 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026798 | 0.026798 | 0.026798 | 0.0 | 1.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Other | | 0.09763 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259475 -198.17151 -198.17151 3.7946053e-06 -5.3833788e-05 1.3024746e-06 6.3915129e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259475 -198.17151 -198.17151 3.7946053e-06 -5.3833788e-05 1.3024746e-06 6.3915129e-05 -198.17151 0 259500 -198.17151 -198.17151 -7.6792901e-09 4.7023004e-08 -8.813989e-08 1.8079016e-08 -198.17151 0 259600 -198.17151 -198.17151 -2.8397947e-08 -4.0393756e-08 -2.8612662e-08 -1.6187424e-08 -198.17151 0 259700 -198.17151 -198.17151 -4.3877292e-10 1.5508189e-09 -1.7415751e-09 -1.1255626e-09 -198.17151 0 259742 -198.17151 -198.17151 -6.3159687e-10 -3.2238976e-11 5.4105192e-10 -2.4036036e-09 -198.17151 0 Loop time of 4.39211 on 1 procs for 267 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511927 -198.171511927 -198.171511927 Force two-norm initial, final = 2.76838e-07 8.09652e-12 Force max component initial, final = 2.05104e-07 7.71318e-12 Final line search alpha, max atom move = 1 7.71318e-12 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1252 | 4.1252 | 4.1252 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090774 | 0.090774 | 0.090774 | 0.0 | 2.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.01 Other | | 0.1755 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 259742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259742 -198.17151 -198.17151 3.7895307e-06 -5.3831157e-05 1.2949666e-06 6.3904783e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259742 -198.17151 -198.17151 3.7895307e-06 -5.3831157e-05 1.2949666e-06 6.3904783e-05 -198.17151 0 259800 -198.17151 -198.17151 -4.1520212e-07 -3.6543454e-06 2.9954179e-06 -5.8667886e-07 -198.17151 0 259900 -198.17151 -198.17151 1.0102571e-09 -5.0923489e-09 3.4922238e-09 4.6308964e-09 -198.17151 0 260000 -198.17151 -198.17151 8.2027193e-10 1.5224409e-09 -5.6289403e-10 1.5012689e-09 -198.17151 0 260021 -198.17151 -198.17151 5.0473535e-10 5.4261004e-10 6.6182115e-10 3.0977487e-10 -198.17151 0 Loop time of 4.5811 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511919 -198.171511919 -198.171511919 Force two-norm initial, final = 2.76808e-07 3.11208e-12 Force max component initial, final = 2.05071e-07 2.12379e-12 Final line search alpha, max atom move = 1 2.12379e-12 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.283 | 4.283 | 4.283 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067025 | 0.067025 | 0.067025 | 0.0 | 1.46 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.01 Other | | 0.2303 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260021 -198.17151 -198.17151 3.7896743e-06 -5.382215e-05 1.2898989e-06 6.3901274e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260021 -198.17151 -198.17151 3.7896743e-06 -5.382215e-05 1.2898989e-06 6.3901274e-05 -198.17151 0 260084 -198.17151 -198.17151 4.653164e-07 6.0034401e-07 4.3882472e-07 3.5678047e-07 -198.17151 0 Loop time of 1.03726 on 1 procs for 63 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511911 -198.171511911 -198.171511911 Force two-norm initial, final = 2.76781e-07 3.68905e-09 Force max component initial, final = 2.0506e-07 1.92651e-09 Final line search alpha, max atom move = 1 1.92651e-09 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94687 | 0.94687 | 0.94687 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023516 | 0.023516 | 0.023516 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020568 | 0.020568 | 0.020568 | 0.0 | 1.98 Other | | 0.04631 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260084 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260084 -198.17151 -198.17151 4.2534653e-06 -5.3213862e-05 1.722841e-06 6.4251416e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260084 -198.17151 -198.17151 4.2534653e-06 -5.3213862e-05 1.722841e-06 6.4251416e-05 -198.17151 0 260100 -198.17151 -198.17151 -3.1727148e-06 -3.4636717e-06 -2.591969e-06 -3.4625039e-06 -198.17151 0 260200 -198.17151 -198.17151 2.8471787e-09 -7.9634631e-09 2.6961714e-09 1.3808828e-08 -198.17151 0 260300 -198.17151 -198.17151 -2.9102165e-09 -8.0741413e-09 -3.9282828e-11 -6.1722531e-10 -198.17151 0 260400 -198.17151 -198.17151 -3.3733483e-10 9.1449454e-11 -1.5449501e-09 4.4149617e-10 -198.17151 0 260435 -198.17151 -198.17151 -1.7163216e-10 -2.2569162e-10 -2.605593e-10 -2.8645575e-11 -198.17151 0 Loop time of 5.77318 on 1 procs for 351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511903 -198.171511903 -198.171511903 Force two-norm initial, final = 2.76437e-07 2.14502e-12 Force max component initial, final = 2.06183e-07 8.36137e-13 Final line search alpha, max atom move = 1 8.36137e-13 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3667 | 5.3667 | 5.3667 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 1.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.01 Other | | 0.2945 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260435 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260435 -198.17151 -198.17151 3.7869353e-06 -5.3806075e-05 1.2785284e-06 6.3888352e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260435 -198.17151 -198.17151 3.7869353e-06 -5.3806075e-05 1.2785284e-06 6.3888352e-05 -198.17151 0 260500 -198.17151 -198.17151 1.2318508e-07 1.2973735e-06 -4.3611141e-07 -4.9170682e-07 -198.17151 0 260540 -198.17151 -198.17151 -3.6776471e-07 -3.8565304e-07 -5.4930881e-07 -1.6833228e-07 -198.17151 0 Loop time of 1.69828 on 1 procs for 105 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511896 -198.171511896 -198.171511896 Force two-norm initial, final = 2.76717e-07 2.89032e-09 Force max component initial, final = 2.05018e-07 1.76274e-09 Final line search alpha, max atom move = 1 1.76274e-09 Iterations, force evaluations = 105 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5383 | 1.5383 | 1.5383 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 1.50 Output | 0.020418 | 0.020418 | 0.020418 | 0.0 | 1.20 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Other | | 0.1139 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260540 -198.17151 -198.17151 3.4183499e-06 -5.4183004e-05 7.2426026e-07 6.3713793e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260540 -198.17151 -198.17151 3.4183499e-06 -5.4183004e-05 7.2426026e-07 6.3713793e-05 -198.17151 0 260600 -198.17151 -198.17151 -5.1044074e-08 1.6423266e-07 -3.1287436e-07 -4.4905235e-09 -198.17151 0 260700 -198.17151 -198.17151 -4.6478097e-10 4.0680556e-09 -3.6011079e-09 -1.8612906e-09 -198.17151 0 260746 -198.17151 -198.17151 -6.252581e-10 -1.9361943e-09 -9.5608179e-10 1.0165017e-09 -198.17151 0 Loop time of 3.37142 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511888 -198.171511888 -198.171511888 Force two-norm initial, final = 2.7706e-07 9.60331e-12 Force max component initial, final = 2.04458e-07 6.21326e-12 Final line search alpha, max atom move = 1 6.21326e-12 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0887 | 3.0887 | 3.0887 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046821 | 0.046821 | 0.046821 | 0.0 | 1.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Other | | 0.2354 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260746 -198.17151 -198.17151 3.7844758e-06 -5.3790785e-05 1.2673498e-06 6.3876863e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260746 -198.17151 -198.17151 3.7844758e-06 -5.3790785e-05 1.2673498e-06 6.3876863e-05 -198.17151 0 260776 -198.17151 -198.17151 1.4793298e-06 1.6320672e-06 1.3158465e-06 1.4900757e-06 -198.17151 0 Loop time of 0.514616 on 1 procs for 30 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 = -198.17151188 -198.17151188 -198.17151188 Force two-norm initial, final = 2.76658e-07 9.4011e-09 Force max component initial, final = 2.04981e-07 5.23732e-09 Final line search alpha, max atom move = 1 5.23732e-09 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44725 | 0.44725 | 0.44725 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Other | | 0.04545 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260776 -198.17151 -198.17151 5.2634324e-06 -5.2148299e-05 2.5789359e-06 6.535966e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260776 -198.17151 -198.17151 5.2634324e-06 -5.2148299e-05 2.5789359e-06 6.535966e-05 -198.17151 0 260800 -198.17151 -198.17151 7.4105495e-06 1.1609666e-05 2.9315883e-06 7.6903945e-06 -198.17151 0 260851 -198.17151 -198.17151 5.6491397e-09 -7.4547624e-09 7.1634097e-09 1.7238772e-08 -198.17151 0 Loop time of 1.24507 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511873 -198.171511873 -198.171511873 Force two-norm initial, final = 2.77116e-07 1.3982e-09 Force max component initial, final = 2.0974e-07 3.72148e-10 Final line search alpha, max atom move = 1 3.72148e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 1.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Other | | 0.08926 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 260851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260851 -198.17151 -198.17151 3.7887179e-06 -5.377938e-05 1.2650127e-06 6.3880521e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260851 -198.17151 -198.17151 3.7887179e-06 -5.377938e-05 1.2650127e-06 6.3880521e-05 -198.17151 0 260900 -198.17151 -198.17151 8.5861003e-09 -3.3803636e-07 -5.3519715e-07 8.9899181e-07 -198.17151 0 261000 -198.17151 -198.17151 7.2565106e-10 1.5004555e-09 1.1613106e-10 5.6036662e-10 -198.17151 0 261100 -198.17151 -198.17151 5.6609154e-10 -9.6737909e-11 1.0319629e-09 7.6304959e-10 -198.17151 0 261200 -198.17151 -198.17151 -4.8188761e-10 -3.6416905e-10 -4.9078668e-10 -5.9070711e-10 -198.17151 0 261226 -198.17151 -198.17151 -2.6825237e-10 -3.0069043e-10 -2.7629989e-10 -2.277668e-10 -198.17151 0 Loop time of 6.208 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511865 -198.171511865 -198.171511865 Force two-norm initial, final = 2.76534e-07 1.73747e-12 Force max component initial, final = 2.04993e-07 9.64918e-13 Final line search alpha, max atom move = 1 9.64918e-13 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8164 | 5.8164 | 5.8164 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 2.14 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.33 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.01 Other | | 0.2374 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261226 -198.17151 -198.17151 3.7818049e-06 -5.3763791e-05 1.2523855e-06 6.385682e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261226 -198.17151 -198.17151 3.7818049e-06 -5.3763791e-05 1.2523855e-06 6.385682e-05 -198.17151 0 261298 -198.17151 -198.17151 1.3275449e-08 -1.0359687e-07 1.0820837e-07 3.5214846e-08 -198.17151 0 Loop time of 1.18248 on 1 procs for 72 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 = -198.171511857 -198.171511857 -198.171511857 Force two-norm initial, final = 2.76555e-07 1.95556e-09 Force max component initial, final = 2.04917e-07 4.99864e-10 Final line search alpha, max atom move = 0.5 2.49932e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036094 | 0.0036094 | 0.0036094 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020493 | 0.020493 | 0.020493 | 0.0 | 1.73 Other | | 0.1128 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261298 -198.17151 -198.17151 3.7943245e-06 -5.3858647e-05 1.3556243e-06 6.3885996e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261298 -198.17151 -198.17151 3.7943245e-06 -5.3858647e-05 1.3556243e-06 6.3885996e-05 -198.17151 0 261300 -198.17151 -198.17151 2.3527609e-05 4.0504145e-05 2.9338717e-06 2.714481e-05 -198.17151 0 261307 -198.17151 -198.17151 1.713299e-08 3.2184956e-06 -2.01376e-06 -1.1533366e-06 -198.17151 0 Loop time of 0.165434 on 1 procs for 9 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 = -198.171511849 -198.171511849 -198.171511849 Force two-norm initial, final = 2.76822e-07 1.87957e-08 Force max component initial, final = 2.05011e-07 1.03282e-08 Final line search alpha, max atom move = 1 1.03282e-08 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14304 | 0.14304 | 0.14304 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.01 Other | | 0.02184 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261307 -198.17151 -198.17151 3.7971692e-06 -5.0528084e-05 -7.7162626e-07 6.2691218e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261307 -198.17151 -198.17151 3.7971692e-06 -5.0528084e-05 -7.7162626e-07 6.2691218e-05 -198.17151 0 261400 -198.17151 -198.17151 -1.6996966e-10 1.5774631e-08 -2.4981826e-08 8.6972862e-09 -198.17151 0 261500 -198.17151 -198.17151 -4.6466e-10 -3.6928942e-10 -2.8032666e-10 -7.4436392e-10 -198.17151 0 261542 -198.17151 -198.17151 -5.5909013e-11 -5.5513168e-10 -1.3282091e-10 5.2022555e-10 -198.17151 0 Loop time of 3.86011 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511842 -198.171511842 -198.171511842 Force two-norm initial, final = 2.67707e-07 2.95702e-12 Force max component initial, final = 2.01177e-07 1.78142e-12 Final line search alpha, max atom move = 1 1.78142e-12 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5752 | 3.5752 | 3.5752 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089008 | 0.089008 | 0.089008 | 0.0 | 2.31 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.01 Other | | 0.1953 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261542 -198.17151 -198.17151 3.7789684e-06 -5.3738675e-05 1.2368464e-06 6.3838734e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261542 -198.17151 -198.17151 3.7789684e-06 -5.3738675e-05 1.2368464e-06 6.3838734e-05 -198.17151 0 261600 -198.17151 -198.17151 -2.0408429e-06 -3.7131412e-07 -3.4235067e-06 -2.3277079e-06 -198.17151 0 261660 -198.17151 -198.17151 -5.7719135e-09 -4.009958e-09 -6.1887552e-09 -7.1170272e-09 -198.17151 0 Loop time of 1.93784 on 1 procs for 118 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 = -198.171511834 -198.171511834 -198.171511834 Force two-norm initial, final = 2.76461e-07 4.92087e-11 Force max component initial, final = 2.04859e-07 2.28386e-11 Final line search alpha, max atom move = 1 2.28386e-11 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8036 | 1.8036 | 1.8036 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 2.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Other | | 0.0874 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261660 -198.17151 -198.17151 3.772209e-06 -5.3733709e-05 1.2254968e-06 6.3824839e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261660 -198.17151 -198.17151 3.772209e-06 -5.3733709e-05 1.2254968e-06 6.3824839e-05 -198.17151 0 261700 -198.17151 -198.17151 1.0297549e-05 1.0775113e-05 1.0625073e-05 9.4924613e-06 -198.17151 0 261800 -198.17151 -198.17151 7.5196979e-10 9.6468974e-10 2.167896e-09 -8.7667641e-10 -198.17151 0 261811 -198.17151 -198.17151 -3.0954478e-09 -7.8054625e-09 -3.2787084e-09 1.7978277e-09 -198.17151 0 Loop time of 2.51604 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 = -198.171511826 -198.171511826 -198.171511826 Force two-norm initial, final = 2.76418e-07 2.92727e-11 Force max component initial, final = 2.04814e-07 2.50478e-11 Final line search alpha, max atom move = 1 2.50478e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3296 | 2.3296 | 2.3296 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064767 | 0.064767 | 0.064767 | 0.0 | 2.57 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Other | | 0.1213 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261811 -198.17151 -198.17151 3.773908e-06 -5.3729001e-05 1.2232109e-06 6.3827514e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261811 -198.17151 -198.17151 3.773908e-06 -5.3729001e-05 1.2232109e-06 6.3827514e-05 -198.17151 0 261900 -198.17151 -198.17151 -1.3267258e-06 -2.2689766e-06 -3.0208235e-06 1.3096227e-06 -198.17151 0 261955 -198.17151 -198.17151 4.7823423e-07 3.8019865e-07 4.3390146e-07 6.2060259e-07 -198.17151 0 Loop time of 2.37719 on 1 procs for 144 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511819 -198.171511819 -198.171511819 Force two-norm initial, final = 2.76413e-07 2.73977e-09 Force max component initial, final = 2.04823e-07 1.99152e-09 Final line search alpha, max atom move = 1 1.99152e-09 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2778 | 2.2778 | 2.2778 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071626 | 0.0071626 | 0.0071626 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Other | | 0.09189 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 261955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261955 -198.17151 -198.17151 4.2542143e-06 -5.3332551e-05 1.6551683e-06 6.4440026e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261955 -198.17151 -198.17151 4.2542143e-06 -5.3332551e-05 1.6551683e-06 6.4440026e-05 -198.17151 0 262000 -198.17151 -198.17151 -9.2521908e-07 -2.3544805e-06 -1.8860936e-06 1.4649169e-06 -198.17151 0 262030 -198.17151 -198.17151 -9.2790173e-09 1.2853233e-07 -2.2681863e-07 7.044925e-08 -198.17151 0 Loop time of 1.24785 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511811 -198.171511811 -198.171511811 Force two-norm initial, final = 2.77108e-07 1.74546e-09 Force max component initial, final = 2.06789e-07 7.27863e-10 Final line search alpha, max atom move = 0.5 3.63931e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 3.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Other | | 0.09319 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262030 -198.17151 -198.17151 3.7656736e-06 -5.3575768e-05 9.8918241e-07 6.3883607e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262030 -198.17151 -198.17151 3.7656736e-06 -5.3575768e-05 9.8918241e-07 6.3883607e-05 -198.17151 0 262100 -198.17151 -198.17151 -2.3322596e-07 -1.6243703e-07 -3.153069e-07 -2.2193394e-07 -198.17151 0 262200 -198.17151 -198.17151 7.9915748e-10 1.0693608e-09 -2.4583283e-10 1.5739445e-09 -198.17151 0 262230 -198.17151 -198.17151 2.3801554e-09 -7.6593635e-10 6.205058e-09 1.7013447e-09 -198.17151 0 Loop time of 3.33137 on 1 procs for 200 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 = -198.171511803 -198.171511803 -198.171511803 Force two-norm initial, final = 2.76112e-07 2.15373e-11 Force max component initial, final = 2.05003e-07 1.99121e-11 Final line search alpha, max atom move = 1 1.99121e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0858 | 3.0858 | 3.0858 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083501 | 0.083501 | 0.083501 | 0.0 | 2.51 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.62 Other | | 0.1412 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262230 -198.17151 -198.17151 3.7763222e-06 -5.3696616e-05 1.2169902e-06 6.3808592e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262230 -198.17151 -198.17151 3.7763222e-06 -5.3696616e-05 1.2169902e-06 6.3808592e-05 -198.17151 0 262243 -198.17151 -198.17151 8.3458649e-08 2.7276307e-06 3.3802932e-06 -5.857548e-06 -198.17151 0 Loop time of 0.212958 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511795 -198.171511795 -198.171511795 Force two-norm initial, final = 2.76303e-07 2.51266e-08 Force max component initial, final = 2.04762e-07 1.87969e-08 Final line search alpha, max atom move = 1 1.87969e-08 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18984 | 0.18984 | 0.18984 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01 Other | | 0.02244 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262243 -198.17151 -198.17151 3.8563913e-06 -5.0959769e-05 4.5858529e-06 5.794309e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262243 -198.17151 -198.17151 3.8563913e-06 -5.0959769e-05 4.5858529e-06 5.794309e-05 -198.17151 0 262300 -198.17151 -198.17151 3.783113e-07 -8.5040191e-06 1.0256942e-05 -6.1798915e-07 -198.17151 0 262400 -198.17151 -198.17151 -6.5836224e-10 -1.5313921e-09 -9.1803257e-10 4.7433793e-10 -198.17151 0 262480 -198.17151 -198.17151 -4.2235684e-09 2.6592841e-09 -8.9112041e-09 -6.4187852e-09 -198.17151 0 Loop time of 3.93132 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511788 -198.171511788 -198.171511788 Force two-norm initial, final = 2.57532e-07 3.96914e-11 Force max component initial, final = 1.8594e-07 2.85961e-11 Final line search alpha, max atom move = 1 2.85961e-11 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6336 | 3.6336 | 3.6336 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032306 | 0.032306 | 0.032306 | 0.0 | 0.82 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.01 Other | | 0.2648 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262480 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262480 -198.17151 -198.17151 3.7676934e-06 -5.3676269e-05 1.1914136e-06 6.3787935e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262480 -198.17151 -198.17151 3.7676934e-06 -5.3676269e-05 1.1914136e-06 6.3787935e-05 -198.17151 0 262500 -198.17151 -198.17151 7.9465465e-07 6.3321591e-07 9.6840195e-07 7.8234608e-07 -198.17151 0 262600 -198.17151 -198.17151 -3.8345473e-10 -1.5994452e-09 1.5387405e-09 -1.0896594e-09 -198.17151 0 262700 -198.17151 -198.17151 -4.5193163e-11 4.7032304e-11 2.396659e-11 -2.0657838e-10 -198.17151 0 262724 -198.17151 -198.17151 2.2526272e-10 8.9581245e-10 6.3772699e-10 -8.5775127e-10 -198.17151 0 Loop time of 4.00336 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151178 -198.17151178 -198.17151178 Force two-norm initial, final = 2.76212e-07 4.63595e-12 Force max component initial, final = 2.04696e-07 2.87467e-12 Final line search alpha, max atom move = 1 2.87467e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7126 | 3.7126 | 3.7126 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069147 | 0.069147 | 0.069147 | 0.0 | 1.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.01 Other | | 0.221 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262724 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262724 -198.17151 -198.17151 3.7711405e-06 -5.366954e-05 1.1957088e-06 6.3787252e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262724 -198.17151 -198.17151 3.7711405e-06 -5.366954e-05 1.1957088e-06 6.3787252e-05 -198.17151 0 262800 -198.17151 -198.17151 6.9661537e-07 1.5908018e-06 1.6610895e-06 -1.1620452e-06 -198.17151 0 262853 -198.17151 -198.17151 5.2309179e-09 8.564761e-09 2.1452301e-09 4.9827626e-09 -198.17151 0 Loop time of 2.11334 on 1 procs for 129 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 = -198.171511772 -198.171511772 -198.171511772 Force two-norm initial, final = 2.76196e-07 5.21212e-11 Force max component initial, final = 2.04694e-07 2.74844e-11 Final line search alpha, max atom move = 1 2.74844e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9646 | 1.9646 | 1.9646 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026783 | 0.026783 | 0.026783 | 0.0 | 1.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Other | | 0.1217 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262853 -198.17151 -198.17151 3.7751342e-06 -5.3653422e-05 1.1919869e-06 6.3786838e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262853 -198.17151 -198.17151 3.7751342e-06 -5.3653422e-05 1.1919869e-06 6.3786838e-05 -198.17151 0 262900 -198.17151 -198.17151 -6.9492385e-08 -5.5928164e-08 -5.7243746e-08 -9.5305245e-08 -198.17151 0 262945 -198.17151 -198.17151 7.904512e-07 -3.2385848e-07 1.8260782e-06 8.691339e-07 -198.17151 0 Loop time of 1.5067 on 1 procs for 92 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511765 -198.171511765 -198.171511765 Force two-norm initial, final = 2.76162e-07 6.77411e-09 Force max component initial, final = 2.04692e-07 5.8599e-09 Final line search alpha, max atom move = 1 5.8599e-09 Iterations, force evaluations = 92 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045006 | 0.0045006 | 0.0045006 | 0.0 | 0.30 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Other | | 0.05488 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262945 -198.17151 -198.17151 4.5593456e-06 -5.3977396e-05 3.0107208e-06 6.4644712e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262945 -198.17151 -198.17151 4.5593456e-06 -5.3977396e-05 3.0107208e-06 6.4644712e-05 -198.17151 0 262988 -198.17151 -198.17151 -1.1458353e-07 -1.3567938e-07 -6.6286965e-08 -1.4178424e-07 -198.17151 0 Loop time of 0.700767 on 1 procs for 43 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511757 -198.171511757 -198.171511757 Force two-norm initial, final = 2.79029e-07 3.85735e-09 Force max component initial, final = 2.07445e-07 1.01869e-09 Final line search alpha, max atom move = 0.5 5.09343e-10 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65109 | 0.65109 | 0.65109 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Other | | 0.04744 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 262988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262988 -198.17151 -198.17151 3.653306e-06 -5.3780774e-05 1.1131378e-06 6.3627554e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262988 -198.17151 -198.17151 3.653306e-06 -5.3780774e-05 1.1131378e-06 6.3627554e-05 -198.17151 0 263000 -198.17151 -198.17151 2.6397931e-07 -2.7078722e-06 -2.385086e-07 3.7383188e-06 -198.17151 0 263058 -198.17151 -198.17151 -4.8632902e-10 -1.2052507e-07 -4.6709066e-08 1.6577515e-07 -198.17151 0 Loop time of 1.1287 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511749 -198.171511749 -198.171511749 Force two-norm initial, final = 2.7606e-07 2.35485e-09 Force max component initial, final = 2.04181e-07 5.9031e-10 Final line search alpha, max atom move = 0.5 2.95155e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99223 | 0.99223 | 0.99223 | 0.0 | 87.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034566 | 0.0034566 | 0.0034566 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Other | | 0.1328 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263058 -198.17151 -198.17151 3.7663821e-06 -5.3757152e-05 1.1274604e-06 6.3928838e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263058 -198.17151 -198.17151 3.7663821e-06 -5.3757152e-05 1.1274604e-06 6.3928838e-05 -198.17151 0 263100 -198.17151 -198.17151 -1.2199387e-07 -8.7837258e-06 -3.0498912e-06 1.1467635e-05 -198.17151 0 263169 -198.17151 -198.17151 -1.3979321e-08 -2.6295998e-08 -6.1775371e-09 -9.4644285e-09 -198.17151 0 Loop time of 1.82805 on 1 procs for 111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511742 -198.171511742 -198.171511742 Force two-norm initial, final = 2.76708e-07 9.33665e-11 Force max component initial, final = 2.05148e-07 8.43841e-11 Final line search alpha, max atom move = 1 8.43841e-11 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6913 | 1.6913 | 1.6913 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021821 | 0.021821 | 0.021821 | 0.0 | 1.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Other | | 0.1147 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263169 -198.17151 -198.17151 3.7518901e-06 -5.3654503e-05 1.1628234e-06 6.374735e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263169 -198.17151 -198.17151 3.7518901e-06 -5.3654503e-05 1.1628234e-06 6.374735e-05 -198.17151 0 263200 -198.17151 -198.17151 -9.5725333e-09 -3.7787732e-07 5.25338e-07 -1.7617828e-07 -198.17151 0 263241 -198.17151 -198.17151 -4.3129217e-09 -3.3106462e-08 3.2212013e-08 -1.2044315e-08 -198.17151 0 Loop time of 1.21555 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511734 -198.171511734 -198.171511734 Force two-norm initial, final = 2.76068e-07 1.19438e-09 Force max component initial, final = 2.04566e-07 3.18276e-10 Final line search alpha, max atom move = 1 3.18276e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035727 | 0.0035727 | 0.0035727 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Other | | 0.1045 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263241 -198.17151 -198.17151 3.7605276e-06 -5.3652845e-05 1.1959327e-06 6.3738495e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263241 -198.17151 -198.17151 3.7605276e-06 -5.3652845e-05 1.1959327e-06 6.3738495e-05 -198.17151 0 263300 -198.17151 -198.17151 -2.5572711e-06 -9.2319152e-07 -8.5378474e-07 -5.894837e-06 -198.17151 0 263400 -198.17151 -198.17151 2.5050176e-08 3.2984037e-08 1.969693e-08 2.2469561e-08 -198.17151 0 263440 -198.17151 -198.17151 9.807881e-10 -8.8716108e-09 1.4015728e-09 1.0412402e-08 -198.17151 0 Loop time of 3.25556 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511726 -198.171511726 -198.171511726 Force two-norm initial, final = 2.76027e-07 4.58885e-11 Force max component initial, final = 2.04537e-07 3.34135e-11 Final line search alpha, max atom move = 1 3.34135e-11 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9661 | 2.9661 | 2.9661 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 3.19 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Other | | 0.1852 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263440 -198.17151 -198.17151 3.7648092e-06 -5.3620175e-05 1.1599262e-06 6.3754677e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263440 -198.17151 -198.17151 3.7648092e-06 -5.3620175e-05 1.1599262e-06 6.3754677e-05 -198.17151 0 263500 -198.17151 -198.17151 2.3628062e-07 2.7042607e-07 2.5525703e-07 1.8315876e-07 -198.17151 0 263600 -198.17151 -198.17151 3.3820694e-08 3.6305695e-08 3.3037027e-09 6.1852685e-08 -198.17151 0 263700 -198.17151 -198.17151 1.0607834e-08 1.466597e-08 3.3912803e-09 1.3766251e-08 -198.17151 0 263800 -198.17151 -198.17151 2.2498072e-08 2.6006731e-08 8.5801403e-09 3.2907343e-08 -198.17151 0 263807 -198.17151 -198.17151 -1.4467025e-08 -2.1116088e-09 -6.991167e-09 -3.4298298e-08 -198.17151 0 Loop time of 6.04658 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511719 -198.171511719 -198.171511719 Force two-norm initial, final = 2.76017e-07 1.13461e-10 Force max component initial, final = 2.04589e-07 1.10063e-10 Final line search alpha, max atom move = 1 1.10063e-10 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5293 | 5.5293 | 5.5293 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076161 | 0.076161 | 0.076161 | 0.0 | 1.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.01 Other | | 0.4403 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263807 -198.17151 -198.17151 3.7483535e-06 -5.3604928e-05 1.146291e-06 6.3703698e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263807 -198.17151 -198.17151 3.7483535e-06 -5.3604928e-05 1.146291e-06 6.3703698e-05 -198.17151 0 263900 -198.17151 -198.17151 -1.5109066e-08 1.6101649e-08 -2.0569575e-08 -4.0859271e-08 -198.17151 0 263935 -198.17151 -198.17151 1.1973533e-07 2.8660498e-07 1.671557e-07 -9.4554699e-08 -198.17151 0 Loop time of 2.06946 on 1 procs for 128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511711 -198.171511711 -198.171511711 Force two-norm initial, final = 2.75864e-07 1.11095e-09 Force max component initial, final = 2.04426e-07 9.19718e-10 Final line search alpha, max atom move = 1 9.19718e-10 Iterations, force evaluations = 128 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8681 | 1.8681 | 1.8681 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047061 | 0.047061 | 0.047061 | 0.0 | 2.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Other | | 0.154 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 263935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263935 -198.17151 -198.17151 3.8815216e-06 -5.3307744e-05 1.3151807e-06 6.3637128e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263935 -198.17151 -198.17151 3.8815216e-06 -5.3307744e-05 1.3151807e-06 6.3637128e-05 -198.17151 0 264000 -198.17151 -198.17151 8.2723924e-06 1.3556845e-05 6.1346834e-06 5.1256491e-06 -198.17151 0 264098 -198.17151 -198.17151 -1.2694542e-09 -2.4101792e-09 -2.2684094e-08 2.128591e-08 -198.17151 0 Loop time of 2.6587 on 1 procs for 163 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 = -198.171511703 -198.171511703 -198.171511703 Force two-norm initial, final = 2.75123e-07 1.64367e-10 Force max component initial, final = 2.04212e-07 7.27934e-11 Final line search alpha, max atom move = 1 7.27934e-11 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5235 | 2.5235 | 2.5235 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028543 | 0.028543 | 0.028543 | 0.0 | 1.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Other | | 0.1063 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264098 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264098 -198.17151 -198.17151 3.7595256e-06 -5.3588307e-05 1.1201681e-06 6.3746716e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264098 -198.17151 -198.17151 3.7595256e-06 -5.3588307e-05 1.1201681e-06 6.3746716e-05 -198.17151 0 264100 -198.17151 -198.17151 2.3675444e-05 4.0810173e-05 2.9014564e-06 2.7314703e-05 -198.17151 0 264200 -198.17151 -198.17151 1.0177218e-06 5.1221479e-07 8.084261e-07 1.7325245e-06 -198.17151 0 264300 -198.17151 -198.17151 -1.7448783e-08 -8.7314463e-08 -3.1007301e-08 6.5975416e-08 -198.17151 0 264400 -198.17151 -198.17151 -6.2635279e-09 3.4629347e-08 -2.2760283e-08 -3.0659647e-08 -198.17151 0 264500 -198.17151 -198.17151 -1.0443676e-09 2.4888696e-09 -8.3076142e-09 2.6856418e-09 -198.17151 0 264581 -198.17151 -198.17151 1.4467136e-10 5.3933497e-10 -1.0880513e-10 3.4842373e-12 -198.17151 0 Loop time of 7.94243 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511696 -198.171511696 -198.171511696 Force two-norm initial, final = 2.75926e-07 2.27708e-12 Force max component initial, final = 2.04564e-07 1.73073e-12 Final line search alpha, max atom move = 1 1.73073e-12 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3735 | 7.3735 | 7.3735 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14642 | 0.14642 | 0.14642 | 0.0 | 1.84 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.4214 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264581 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264581 -198.17151 -198.17151 3.759928e-06 -5.3576904e-05 1.1374901e-06 6.3719198e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264581 -198.17151 -198.17151 3.759928e-06 -5.3576904e-05 1.1374901e-06 6.3719198e-05 -198.17151 0 264600 -198.17151 -198.17151 -1.5478523e-05 -2.2505459e-05 -5.5967874e-06 -1.8333322e-05 -198.17151 0 264700 -198.17151 -198.17151 -8.5996017e-10 7.1197334e-09 -4.5619392e-10 -9.24342e-09 -198.17151 0 264710 -198.17151 -198.17151 -1.4255827e-08 -2.4523547e-08 -1.5637846e-08 -2.606087e-09 -198.17151 0 Loop time of 2.11834 on 1 procs for 129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511688 -198.171511688 -198.171511688 Force two-norm initial, final = 2.75844e-07 9.54685e-11 Force max component initial, final = 2.04475e-07 7.86962e-11 Final line search alpha, max atom move = 1 7.86962e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9738 | 1.9738 | 1.9738 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067685 | 0.067685 | 0.067685 | 0.0 | 3.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Other | | 0.07657 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264710 -198.17151 -198.17151 3.7445186e-06 -5.3593508e-05 1.1167545e-06 6.3710309e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264710 -198.17151 -198.17151 3.7445186e-06 -5.3593508e-05 1.1167545e-06 6.3710309e-05 -198.17151 0 264800 -198.17151 -198.17151 3.1851921e-09 1.2733804e-08 4.5662665e-09 -7.7444939e-09 -198.17151 0 264835 -198.17151 -198.17151 -9.2886447e-10 -4.1970179e-09 4.116133e-09 -2.7057085e-09 -198.17151 0 Loop time of 2.0699 on 1 procs for 125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151168 -198.17151168 -198.17151168 Force two-norm initial, final = 2.75855e-07 2.59169e-11 Force max component initial, final = 2.04447e-07 1.34683e-11 Final line search alpha, max atom move = 1 1.34683e-11 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9624 | 1.9624 | 1.9624 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026696 | 0.026696 | 0.026696 | 0.0 | 1.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Other | | 0.08049 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264835 -198.17151 -198.17151 3.7568316e-06 -5.3564696e-05 1.1312517e-06 6.3703939e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264835 -198.17151 -198.17151 3.7568316e-06 -5.3564696e-05 1.1312517e-06 6.3703939e-05 -198.17151 0 264900 -198.17151 -198.17151 -3.0088139e-07 -1.1057462e-06 -5.3884004e-07 7.4194207e-07 -198.17151 0 264938 -198.17151 -198.17151 -3.2459464e-09 -1.8460028e-09 1.9622029e-09 -9.8540393e-09 -198.17151 0 Loop time of 1.69692 on 1 procs for 103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511673 -198.171511673 -198.171511673 Force two-norm initial, final = 2.75782e-07 4.04094e-11 Force max component initial, final = 2.04426e-07 3.16217e-11 Final line search alpha, max atom move = 1 3.16217e-11 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.594 | 1.594 | 1.594 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046008 | 0.046008 | 0.046008 | 0.0 | 2.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Other | | 0.05666 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 264938 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264938 -198.17151 -198.17151 3.7535107e-06 -5.3553893e-05 1.1238565e-06 6.3690569e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264938 -198.17151 -198.17151 3.7535107e-06 -5.3553893e-05 1.1238565e-06 6.3690569e-05 -198.17151 0 265000 -198.17151 -198.17151 -3.6074029e-09 3.0201908e-08 9.0764955e-09 -5.0100612e-08 -198.17151 0 265100 -198.17151 -198.17151 -7.3501447e-08 -5.4378067e-08 -8.8483976e-08 -7.7642297e-08 -198.17151 0 265200 -198.17151 -198.17151 -6.1491574e-10 -1.1091683e-09 -1.2655019e-10 -6.090287e-10 -198.17151 0 265235 -198.17151 -198.17151 -2.1592288e-09 -6.0704451e-10 -1.0015932e-09 -4.8690486e-09 -198.17151 0 Loop time of 4.8808 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511665 -198.171511665 -198.171511665 Force two-norm initial, final = 2.75729e-07 1.65945e-11 Force max component initial, final = 2.04384e-07 1.56248e-11 Final line search alpha, max atom move = 1 1.56248e-11 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4935 | 4.4935 | 4.4935 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092241 | 0.092241 | 0.092241 | 0.0 | 1.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.2943 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265235 -198.17151 -198.17151 3.7535703e-06 -5.3544223e-05 1.115682e-06 6.3689252e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265235 -198.17151 -198.17151 3.7535703e-06 -5.3544223e-05 1.115682e-06 6.3689252e-05 -198.17151 0 265273 -198.17151 -198.17151 1.6809479e-08 -1.2482023e-07 1.1145273e-07 6.3795941e-08 -198.17151 0 Loop time of 0.637328 on 1 procs for 38 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511657 -198.171511657 -198.171511657 Force two-norm initial, final = 2.75706e-07 3.55835e-09 Force max component initial, final = 2.04379e-07 1.46174e-09 Final line search alpha, max atom move = 0.5 7.30869e-10 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58874 | 0.58874 | 0.58874 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Other | | 0.02625 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265273 -198.17151 -198.17151 3.7715293e-06 -5.3659952e-05 1.2228929e-06 6.3751646e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265273 -198.17151 -198.17151 3.7715293e-06 -5.3659952e-05 1.2228929e-06 6.3751646e-05 -198.17151 0 265300 -198.17151 -198.17151 -3.7982573e-07 -3.8757113e-07 -3.7873482e-07 -3.7317124e-07 -198.17151 0 265322 -198.17151 -198.17151 1.2683698e-05 1.22514e-05 1.2754321e-05 1.3045372e-05 -198.17151 0 Loop time of 0.82312 on 1 procs for 49 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151165 -198.17151165 -198.17151165 Force two-norm initial, final = 2.76118e-07 7.0645e-08 Force max component initial, final = 2.0458e-07 4.18627e-08 Final line search alpha, max atom move = 1 4.18627e-08 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7557 | 0.7557 | 0.7557 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024753 | 0.0024753 | 0.0024753 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Other | | 0.06481 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265322 -198.17151 -198.17151 1.643739e-05 -4.1275273e-05 1.386052e-05 7.6726925e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265322 -198.17151 -198.17151 1.643739e-05 -4.1275273e-05 1.386052e-05 7.6726925e-05 -198.17151 0 265400 -198.17151 -198.17151 2.2123507e-06 1.9863881e-06 2.2303923e-06 2.4202718e-06 -198.17151 0 265465 -198.17151 -198.17151 1.6638001e-09 -1.3792903e-09 1.4922085e-09 4.8784822e-09 -198.17151 0 Loop time of 2.32954 on 1 procs for 143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511642 -198.171511642 -198.171511642 Force two-norm initial, final = 2.91327e-07 2.10106e-11 Force max component initial, final = 2.46217e-07 1.56551e-11 Final line search alpha, max atom move = 1 1.56551e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2064 | 2.2064 | 2.2064 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071192 | 0.0071192 | 0.0071192 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Other | | 0.1157 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265465 -198.17151 -198.17151 3.7543345e-06 -5.3519632e-05 1.1025144e-06 6.3680121e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265465 -198.17151 -198.17151 3.7543345e-06 -5.3519632e-05 1.1025144e-06 6.3680121e-05 -198.17151 0 265500 -198.17151 -198.17151 3.9627865e-07 4.408727e-07 3.7741148e-07 3.7055177e-07 -198.17151 0 265600 -198.17151 -198.17151 3.4828522e-09 2.6462964e-09 -7.7754548e-09 1.5577715e-08 -198.17151 0 265624 -198.17151 -198.17151 7.8854508e-10 3.8505954e-09 2.5393228e-09 -4.0242829e-09 -198.17151 0 Loop time of 2.58527 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511634 -198.171511634 -198.171511634 Force two-norm initial, final = 2.75634e-07 3.39382e-11 Force max component initial, final = 2.0435e-07 1.2914e-11 Final line search alpha, max atom move = 1 1.2914e-11 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3408 | 2.3408 | 2.3408 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 1.72 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Other | | 0.1995 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 265624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265624 -198.17151 -198.17151 3.7524651e-06 -5.3505895e-05 1.0982765e-06 6.3665014e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265624 -198.17151 -198.17151 3.7524651e-06 -5.3505895e-05 1.0982765e-06 6.3665014e-05 -198.17151 0 265700 -198.17151 -198.17151 1.6014282e-06 4.6652541e-07 1.8025246e-06 2.5352345e-06 -198.17151 0 265800 -198.17151 -198.17151 -8.0386698e-08 6.9272902e-08 -2.0460108e-07 -1.0583191e-07 -198.17151 0 265900 -198.17151 -198.17151 -1.1702748e-09 1.1884551e-08 -2.1201104e-08 5.8057286e-09 -198.17151 0 266000 -198.17151 -198.17151 1.1265155e-09 1.4492999e-09 -2.6246862e-10 2.1927151e-09 -198.17151 0 266010 -198.17151 -198.17151 3.6789551e-10 3.4635932e-10 1.691765e-10 5.8815071e-10 -198.17151 0 Loop time of 6.31821 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511627 -198.171511627 -198.171511627 Force two-norm initial, final = 2.75569e-07 2.41447e-12 Force max component initial, final = 2.04302e-07 1.88738e-12 Final line search alpha, max atom move = 1 1.88738e-12 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.889 | 5.889 | 5.889 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 1.78 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.3155 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266010 -198.17151 -198.17151 3.7510358e-06 -5.3500969e-05 1.0907424e-06 6.3663334e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266010 -198.17151 -198.17151 3.7510358e-06 -5.3500969e-05 1.0907424e-06 6.3663334e-05 -198.17151 0 266100 -198.17151 -198.17151 -1.43237e-08 9.6779916e-10 -7.5520247e-09 -3.6386874e-08 -198.17151 0 266200 -198.17151 -198.17151 -4.0951057e-10 4.3076811e-09 -1.5043829e-09 -4.0318299e-09 -198.17151 0 266228 -198.17151 -198.17151 1.58911e-10 6.098638e-10 2.7025621e-10 -4.0338701e-10 -198.17151 0 Loop time of 3.60473 on 1 procs for 218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511619 -198.171511619 -198.171511619 Force two-norm initial, final = 2.75555e-07 4.46699e-12 Force max component initial, final = 2.04296e-07 1.95706e-12 Final line search alpha, max atom move = 1 1.95706e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4093 | 3.4093 | 3.4093 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088352 | 0.088352 | 0.088352 | 0.0 | 2.45 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.01 Other | | 0.1066 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266228 -198.17151 -198.17151 3.7497865e-06 -5.3492286e-05 1.0855158e-06 6.3656129e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266228 -198.17151 -198.17151 3.7497865e-06 -5.3492286e-05 1.0855158e-06 6.3656129e-05 -198.17151 0 266300 -198.17151 -198.17151 8.0095479e-07 7.1010059e-07 1.1852341e-06 5.0752966e-07 -198.17151 0 266306 -198.17151 -198.17151 -5.1033684e-09 1.1129024e-08 -3.8515273e-08 1.2076144e-08 -198.17151 0 Loop time of 1.29873 on 1 procs for 78 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511611 -198.171511611 -198.171511611 Force two-norm initial, final = 2.75521e-07 2.88519e-09 Force max component initial, final = 2.04273e-07 7.39452e-10 Final line search alpha, max atom move = 1 7.39452e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040669 | 0.0040669 | 0.0040669 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Other | | 0.05267 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266306 -198.17151 -198.17151 3.7435106e-06 -5.3473297e-05 1.0415216e-06 6.3662307e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266306 -198.17151 -198.17151 3.7435106e-06 -5.3473297e-05 1.0415216e-06 6.3662307e-05 -198.17151 0 266400 -198.17151 -198.17151 9.8357413e-07 8.9438984e-07 8.814648e-07 1.1748678e-06 -198.17151 0 266500 -198.17151 -198.17151 -2.2768004e-07 -2.8064387e-07 -1.0132659e-07 -3.0106965e-07 -198.17151 0 266600 -198.17151 -198.17151 3.6047485e-08 4.8374726e-09 2.5140611e-08 7.8164373e-08 -198.17151 0 266623 -198.17151 -198.17151 5.1888031e-08 1.0069651e-07 1.4294218e-07 -8.7974591e-08 -198.17151 0 Loop time of 5.18028 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511604 -198.171511604 -198.171511604 Force two-norm initial, final = 2.75061e-07 6.29663e-10 Force max component initial, final = 2.04293e-07 4.58703e-10 Final line search alpha, max atom move = 1 4.58703e-10 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8787 | 4.8787 | 4.8787 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13825 | 0.13825 | 0.13825 | 0.0 | 2.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.1626 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266623 -198.17151 -198.17151 3.7995147e-06 -5.337526e-05 1.2178097e-06 6.3555995e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266623 -198.17151 -198.17151 3.7995147e-06 -5.337526e-05 1.2178097e-06 6.3555995e-05 -198.17151 0 266700 -198.17151 -198.17151 -1.2593945e-06 4.1552968e-06 1.2897475e-06 -9.2232279e-06 -198.17151 0 266800 -198.17151 -198.17151 8.0717488e-11 7.7056469e-10 -3.2682688e-09 2.7398565e-09 -198.17151 0 266812 -198.17151 -198.17151 -1.5093506e-08 -1.9196295e-08 -1.4268756e-08 -1.1815467e-08 -198.17151 0 Loop time of 3.10682 on 1 procs for 189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511596 -198.171511596 -198.171511596 Force two-norm initial, final = 2.75055e-07 8.57692e-11 Force max component initial, final = 2.03952e-07 6.16011e-11 Final line search alpha, max atom move = 1 6.16011e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9498 | 2.9498 | 2.9498 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066467 | 0.066467 | 0.066467 | 0.0 | 2.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.67 Other | | 0.06977 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266812 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266812 -198.17151 -198.17151 3.73152e-06 -5.3486703e-05 1.055371e-06 6.3625892e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266812 -198.17151 -198.17151 3.73152e-06 -5.3486703e-05 1.055371e-06 6.3625892e-05 -198.17151 0 266849 -198.17151 -198.17151 -1.2794618e-07 -1.4029484e-07 -1.1740917e-07 -1.2613454e-07 -198.17151 0 Loop time of 0.616291 on 1 procs for 37 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511589 -198.171511589 -198.171511589 Force two-norm initial, final = 2.75436e-07 3.57664e-09 Force max component initial, final = 2.04176e-07 1.45724e-09 Final line search alpha, max atom move = 0.5 7.28621e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5882 | 0.5882 | 0.5882 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.02607 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266849 -198.17151 -198.17151 3.6176456e-06 -5.3599341e-05 9.4696669e-07 6.3505311e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266849 -198.17151 -198.17151 3.6176456e-06 -5.3599341e-05 9.4696669e-07 6.3505311e-05 -198.17151 0 266900 -198.17151 -198.17151 -4.5453329e-08 -8.5056218e-07 -6.4419981e-07 1.358402e-06 -198.17151 0 266956 -198.17151 -198.17151 6.684994e-08 1.3243413e-07 -9.0794859e-08 1.5891055e-07 -198.17151 0 Loop time of 1.78721 on 1 procs for 107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511581 -198.171511581 -198.171511581 Force two-norm initial, final = 2.75398e-07 7.28314e-10 Force max component initial, final = 2.03789e-07 5.09945e-10 Final line search alpha, max atom move = 1 5.09945e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6672 | 1.6672 | 1.6672 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053439 | 0.0053439 | 0.0053439 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Other | | 0.1144 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 266956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266956 -198.17151 -198.17151 3.8114221e-06 -5.3318142e-05 9.6834701e-07 6.3784061e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266956 -198.17151 -198.17151 3.8114221e-06 -5.3318142e-05 9.6834701e-07 6.3784061e-05 -198.17151 0 267000 -198.17151 -198.17151 -1.0609173e-07 -3.07663e-07 -3.1655051e-07 3.0593833e-07 -198.17151 0 267100 -198.17151 -198.17151 -9.4975789e-09 -3.9914978e-08 6.0995301e-08 -4.9573059e-08 -198.17151 0 267200 -198.17151 -198.17151 3.1765128e-09 -1.6302036e-09 4.0537339e-09 7.1060079e-09 -198.17151 0 267300 -198.17151 -198.17151 2.8029792e-09 2.711556e-09 8.2203139e-09 -2.5229321e-09 -198.17151 0 267400 -198.17151 -198.17151 -2.9202822e-10 -5.1305686e-11 2.4336076e-10 -1.0681397e-09 -198.17151 0 267454 -198.17151 -198.17151 4.5118718e-10 2.0724056e-09 8.8416472e-10 -1.6030088e-09 -198.17151 0 Loop time of 8.11603 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511573 -198.171511573 -198.171511573 Force two-norm initial, final = 2.75471e-07 9.45449e-12 Force max component initial, final = 2.04684e-07 6.65036e-12 Final line search alpha, max atom move = 1 6.65036e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4923 | 7.4923 | 7.4923 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 1.91 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.01 Other | | 0.4674 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267454 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267454 -198.17151 -198.17151 3.7440455e-06 -5.3440049e-05 1.0548492e-06 6.3617337e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267454 -198.17151 -198.17151 3.7440455e-06 -5.3440049e-05 1.0548492e-06 6.3617337e-05 -198.17151 0 267500 -198.17151 -198.17151 -5.4950842e-09 2.7452942e-07 -3.5336363e-07 6.2348959e-08 -198.17151 0 267600 -198.17151 -198.17151 -8.8940347e-09 -6.1281708e-09 -1.1259112e-08 -9.2948217e-09 -198.17151 0 267667 -198.17151 -198.17151 6.8892728e-09 5.1567892e-09 1.0720866e-08 4.7901629e-09 -198.17151 0 Loop time of 3.41364 on 1 procs for 213 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 = -198.171511566 -198.171511566 -198.171511566 Force two-norm initial, final = 2.75321e-07 4.38927e-11 Force max component initial, final = 2.04149e-07 3.44033e-11 Final line search alpha, max atom move = 1 3.44033e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2322 | 3.2322 | 3.2322 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030633 | 0.030633 | 0.030633 | 0.0 | 0.90 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.01 Other | | 0.1503 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267667 -198.17151 -198.17151 3.7494609e-06 -5.3428507e-05 1.0594438e-06 6.3617446e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267667 -198.17151 -198.17151 3.7494609e-06 -5.3428507e-05 1.0594438e-06 6.3617446e-05 -198.17151 0 267700 -198.17151 -198.17151 -6.4966885e-09 1.1075719e-07 -1.5168703e-07 2.1439773e-08 -198.17151 0 267704 -198.17151 -198.17151 8.8214389e-08 -4.8272666e-08 -1.7892981e-08 3.3080881e-07 -198.17151 0 Loop time of 0.613709 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511558 -198.171511558 -198.171511558 Force two-norm initial, final = 2.75298e-07 3.6621e-09 Force max component initial, final = 2.04149e-07 1.4534e-09 Final line search alpha, max atom move = 0.5 7.26699e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56533 | 0.56533 | 0.56533 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 3.62 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Other | | 0.02607 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267704 -198.17151 -198.17151 3.8297702e-06 -5.3473452e-05 1.0255867e-06 6.3937176e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267704 -198.17151 -198.17151 3.8297702e-06 -5.3473452e-05 1.0255867e-06 6.3937176e-05 -198.17151 0 267780 -198.17151 -198.17151 -3.3304029e-07 -8.6082881e-06 8.2750279e-06 -6.6586066e-07 -198.17151 0 Loop time of 1.2459 on 1 procs for 76 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151155 -198.17151155 -198.17151155 Force two-norm initial, final = 2.76174e-07 3.84054e-08 Force max component initial, final = 2.05175e-07 2.76241e-08 Final line search alpha, max atom move = 1 2.76241e-08 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1734 | 1.1734 | 1.1734 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037036 | 0.0037036 | 0.0037036 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Other | | 0.0686 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267780 -198.17151 -198.17151 3.4074861e-06 -6.2025071e-05 9.3132691e-06 6.2934261e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267780 -198.17151 -198.17151 3.4074861e-06 -6.2025071e-05 9.3132691e-06 6.2934261e-05 -198.17151 0 267800 -198.17151 -198.17151 -1.6162903e-08 -4.9529604e-07 5.3372775e-07 -8.6920414e-08 -198.17151 0 267900 -198.17151 -198.17151 -1.4976271e-08 -1.2687806e-08 -2.0030061e-08 -1.2210944e-08 -198.17151 0 267996 -198.17151 -198.17151 7.6023704e-11 9.0708283e-10 1.599873e-09 -2.2788847e-09 -198.17151 0 Loop time of 3.55438 on 1 procs for 216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511543 -198.171511543 -198.171511543 Force two-norm initial, final = 2.93223e-07 1.10248e-11 Force max component initial, final = 2.01957e-07 7.31296e-12 Final line search alpha, max atom move = 1 7.31296e-12 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.249 | 3.249 | 3.249 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 3.63 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.01 Other | | 0.1758 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 267996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267996 -198.17151 -198.17151 3.7395863e-06 -5.3407417e-05 1.034618e-06 6.3591558e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267996 -198.17151 -198.17151 3.7395863e-06 -5.3407417e-05 1.034618e-06 6.3591558e-05 -198.17151 0 268000 -198.17151 -198.17151 1.7693853e-08 -2.6696244e-08 8.7021416e-08 -7.2436131e-09 -198.17151 0 268100 -198.17151 -198.17151 -3.7922496e-08 -2.1450237e-08 -4.4331695e-08 -4.7985556e-08 -198.17151 0 268200 -198.17151 -198.17151 -1.1432949e-09 -7.3321982e-09 8.1969792e-10 3.0826156e-09 -198.17151 0 268230 -198.17151 -198.17151 -4.9610376e-10 4.8380067e-10 -5.7151195e-10 -1.4006e-09 -198.17151 0 Loop time of 3.81697 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511535 -198.171511535 -198.171511535 Force two-norm initial, final = 2.75193e-07 5.90024e-12 Force max component initial, final = 2.04066e-07 4.49454e-12 Final line search alpha, max atom move = 1 4.49454e-12 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4715 | 3.4715 | 3.4715 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072671 | 0.072671 | 0.072671 | 0.0 | 1.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.01 Other | | 0.2723 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 268230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268230 -198.17151 -198.17151 3.737985e-06 -5.3399409e-05 1.0272051e-06 6.3586159e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268230 -198.17151 -198.17151 3.737985e-06 -5.3399409e-05 1.0272051e-06 6.3586159e-05 -198.17151 0 268300 -198.17151 -198.17151 -8.2500342e-08 6.9464327e-06 -4.8316206e-06 -2.3623131e-06 -198.17151 0 268400 -198.17151 -198.17151 -2.3457968e-09 -6.5706794e-09 -3.1918157e-09 2.7251045e-09 -198.17151 0 268460 -198.17151 -198.17151 -1.6048668e-10 3.7327028e-10 -1.7554777e-11 -8.3717553e-10 -198.17151 0 Loop time of 3.7433 on 1 procs for 230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511528 -198.171511528 -198.171511528 Force two-norm initial, final = 2.75164e-07 4.07418e-12 Force max component initial, final = 2.04048e-07 2.6865e-12 Final line search alpha, max atom move = 1 2.6865e-12 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5334 | 3.5334 | 3.5334 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064244 | 0.064244 | 0.064244 | 0.0 | 1.72 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Other | | 0.1451 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 268460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268460 -198.17151 -198.17151 3.7373137e-06 -5.339105e-05 1.0225081e-06 6.3580483e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268460 -198.17151 -198.17151 3.7373137e-06 -5.339105e-05 1.0225081e-06 6.3580483e-05 -198.17151 0 268500 -198.17151 -198.17151 1.8434752e-08 -9.5160502e-09 -1.127887e-07 1.7760901e-07 -198.17151 0 268600 -198.17151 -198.17151 7.4117348e-08 5.4617096e-07 -6.72885e-07 3.4906608e-07 -198.17151 0 268700 -198.17151 -198.17151 4.5501473e-07 3.5500799e-07 4.1646252e-07 5.9357368e-07 -198.17151 0 268800 -198.17151 -198.17151 -2.344523e-08 -1.5869919e-07 1.0510588e-07 -1.6742381e-08 -198.17151 0 268900 -198.17151 -198.17151 -1.711671e-08 -4.0490826e-08 5.6632997e-08 -6.7492301e-08 -198.17151 0 268948 -198.17151 -198.17151 4.7263623e-09 6.5675414e-09 9.0167506e-09 -1.4052051e-09 -198.17151 0 Loop time of 7.98971 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 = -198.17151152 -198.17151152 -198.17151152 Force two-norm initial, final = 2.75133e-07 3.75588e-11 Force max component initial, final = 2.0403e-07 2.89348e-11 Final line search alpha, max atom move = 1 2.89348e-11 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3955 | 7.3955 | 7.3955 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19551 | 0.19551 | 0.19551 | 0.0 | 2.45 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.01 Other | | 0.3975 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 268948 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268948 -198.17151 -198.17151 3.7412001e-06 -5.3376392e-05 1.0263479e-06 6.3573644e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268948 -198.17151 -198.17151 3.7412001e-06 -5.3376392e-05 1.0263479e-06 6.3573644e-05 -198.17151 0 269000 -198.17151 -198.17151 -1.7656267e-08 6.8356704e-07 -3.7685851e-07 -3.5967733e-07 -198.17151 0 269100 -198.17151 -198.17151 4.0807514e-08 7.9839184e-08 4.775859e-08 -5.1752302e-09 -198.17151 0 269122 -198.17151 -198.17151 -6.4613794e-10 1.1174774e-08 -1.019572e-08 -2.9174679e-09 -198.17151 0 Loop time of 2.84695 on 1 procs for 174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511512 -198.171511512 -198.171511512 Force two-norm initial, final = 2.75087e-07 5.19812e-11 Force max component initial, final = 2.04008e-07 3.58599e-11 Final line search alpha, max atom move = 1 3.58599e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6158 | 2.6158 | 2.6158 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069667 | 0.069667 | 0.069667 | 0.0 | 2.45 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Other | | 0.161 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269122 -198.17151 -198.17151 3.7348141e-06 -5.3363304e-05 1.0019024e-06 6.3565844e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269122 -198.17151 -198.17151 3.7348141e-06 -5.3363304e-05 1.0019024e-06 6.3565844e-05 -198.17151 0 269159 -198.17151 -198.17151 -1.5056478e-08 -2.0582537e-08 3.4698499e-08 -5.9285397e-08 -198.17151 0 Loop time of 0.61037 on 1 procs for 37 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511505 -198.171511505 -198.171511505 Force two-norm initial, final = 2.75043e-07 3.51714e-09 Force max component initial, final = 2.03983e-07 1.45047e-09 Final line search alpha, max atom move = 0.5 7.25236e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60263 | 0.60263 | 0.60263 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Other | | 0.005756 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269159 -198.17151 -198.17151 3.7193874e-06 -5.3386602e-05 1.0415697e-06 6.3503194e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269159 -198.17151 -198.17151 3.7193874e-06 -5.3386602e-05 1.0415697e-06 6.3503194e-05 -198.17151 0 269200 -198.17151 -198.17151 4.2102132e-08 3.8275101e-07 -3.0262279e-07 4.6178181e-08 -198.17151 0 269300 -198.17151 -198.17151 -2.7530853e-07 -5.7565459e-07 -1.0207283e-07 -1.4819817e-07 -198.17151 0 269308 -198.17151 -198.17151 -8.9369784e-08 -2.8452801e-07 2.0090315e-07 -1.8448449e-07 -198.17151 0 Loop time of 2.47168 on 1 procs for 149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511497 -198.171511497 -198.171511497 Force two-norm initial, final = 2.7496e-07 1.41667e-09 Force max component initial, final = 2.03782e-07 9.13052e-10 Final line search alpha, max atom move = 1 9.13052e-10 Iterations, force evaluations = 149 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2818 | 2.2818 | 2.2818 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074472 | 0.0074472 | 0.0074472 | 0.0 | 0.30 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Other | | 0.1821 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269308 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269308 -198.17151 -198.17151 3.6440637e-06 -5.3642128e-05 1.2025571e-06 6.3371762e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269308 -198.17151 -198.17151 3.6440637e-06 -5.3642128e-05 1.2025571e-06 6.3371762e-05 -198.17151 0 269323 -198.17151 -198.17151 5.1683082e-06 5.0148061e-06 5.2793865e-06 5.2107319e-06 -198.17151 0 Loop time of 0.255583 on 1 procs for 15 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151149 -198.17151149 -198.17151149 Force two-norm initial, final = 2.75135e-07 2.97902e-08 Force max component initial, final = 2.0336e-07 1.69416e-08 Final line search alpha, max atom move = 1 1.69416e-08 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23203 | 0.23203 | 0.23203 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.01 Other | | 0.02273 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269323 -198.17151 -198.17151 8.9007502e-06 -4.833432e-05 6.2758448e-06 6.8760726e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269323 -198.17151 -198.17151 8.9007502e-06 -4.833432e-05 6.2758448e-06 6.8760726e-05 -198.17151 0 269400 -198.17151 -198.17151 3.8269377e-09 5.9373776e-08 4.0823936e-08 -8.8716899e-08 -198.17151 0 269415 -198.17151 -198.17151 -1.8202247e-09 -8.9928501e-09 -1.6810846e-08 2.0343022e-08 -198.17151 0 Loop time of 1.5333 on 1 procs for 92 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511482 -198.171511482 -198.171511482 Force two-norm initial, final = 2.79148e-07 9.65169e-11 Force max component initial, final = 2.20654e-07 6.52809e-11 Final line search alpha, max atom move = 1 6.52809e-11 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045366 | 0.045366 | 0.045366 | 0.0 | 2.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Other | | 0.05101 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269415 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269415 -198.17151 -198.17151 3.7296112e-06 -5.3349635e-05 9.7440228e-07 6.3564066e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269415 -198.17151 -198.17151 3.7296112e-06 -5.3349635e-05 9.7440228e-07 6.3564066e-05 -198.17151 0 269500 -198.17151 -198.17151 9.1074863e-09 -5.9540969e-08 8.2650349e-08 4.2130782e-09 -198.17151 0 269546 -198.17151 -198.17151 2.8420343e-08 8.3338765e-08 -4.2269207e-08 4.4191471e-08 -198.17151 0 Loop time of 2.16643 on 1 procs for 131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511474 -198.171511474 -198.171511474 Force two-norm initial, final = 2.75008e-07 3.32767e-10 Force max component initial, final = 2.03978e-07 2.67435e-10 Final line search alpha, max atom move = 1 2.67435e-10 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.96 | 1.96 | 1.96 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047235 | 0.047235 | 0.047235 | 0.0 | 2.18 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Other | | 0.1589 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269546 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269546 -198.17151 -198.17151 3.7588096e-06 -5.3248842e-05 9.436608e-07 6.3581611e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269546 -198.17151 -198.17151 3.7588096e-06 -5.3248842e-05 9.436608e-07 6.3581611e-05 -198.17151 0 269559 -198.17151 -198.17151 -6.1130672e-08 -6.9523769e-07 -4.5421379e-07 9.6605947e-07 -198.17151 0 Loop time of 0.212523 on 1 procs for 13 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511467 -198.171511467 -198.171511467 Force two-norm initial, final = 2.74847e-07 1.01042e-08 Force max component initial, final = 2.04034e-07 3.72269e-09 Final line search alpha, max atom move = 1 3.72269e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20989 | 0.20989 | 0.20989 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.01 Other | | 0.001988 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 269559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269559 -198.17151 -198.17151 3.6682531e-06 -5.4018969e-05 5.2647407e-07 6.4497254e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269559 -198.17151 -198.17151 3.6682531e-06 -5.4018969e-05 5.2647407e-07 6.4497254e-05 -198.17151 0 269600 -198.17151 -198.17151 -4.1267498e-06 -1.0346302e-05 -7.7859851e-06 5.752038e-06 -198.17151 0 269700 -198.17151 -198.17151 2.1609238e-07 2.5884884e-07 1.8499057e-07 2.0443775e-07 -198.17151 0 269800 -198.17151 -198.17151 -9.286697e-08 -4.8044847e-07 -6.3591346e-07 8.3776102e-07 -198.17151 0 269900 -198.17151 -198.17151 -6.710591e-08 -1.2053304e-08 -8.4500169e-08 -1.0476426e-07 -198.17151 0 270000 -198.17151 -198.17151 -2.1176173e-09 -7.4370126e-09 -1.9690785e-09 3.0532394e-09 -198.17151 0 270025 -198.17151 -198.17151 1.9615593e-09 -3.2470523e-08 1.8056911e-09 3.654951e-08 -198.17151 0 Loop time of 7.62992 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511459 -198.171511459 -198.171511459 Force two-norm initial, final = 2.78713e-07 1.57518e-10 Force max component initial, final = 2.06972e-07 1.17288e-10 Final line search alpha, max atom move = 1 1.17288e-10 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0814 | 7.0814 | 7.0814 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 2.07 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.3898 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270025 -198.17151 -198.17151 3.7303191e-06 -5.3347765e-05 9.772752e-07 6.3561447e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270025 -198.17151 -198.17151 3.7303191e-06 -5.3347765e-05 9.772752e-07 6.3561447e-05 -198.17151 0 270100 -198.17151 -198.17151 -4.6521059e-08 1.2875944e-07 8.5743217e-08 -3.5406583e-07 -198.17151 0 270128 -198.17151 -198.17151 -1.4632824e-08 1.0211598e-08 -4.4241271e-08 -9.8688002e-09 -198.17151 0 Loop time of 1.67358 on 1 procs for 103 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 = -198.171511452 -198.171511452 -198.171511452 Force two-norm initial, final = 2.74997e-07 1.551e-10 Force max component initial, final = 2.03969e-07 1.41971e-10 Final line search alpha, max atom move = 1 1.41971e-10 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052059 | 0.0052059 | 0.0052059 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Other | | 0.134 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270128 -198.17151 -198.17151 3.7126963e-06 -5.329665e-05 9.2597585e-07 6.3508763e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270128 -198.17151 -198.17151 3.7126963e-06 -5.329665e-05 9.2597585e-07 6.3508763e-05 -198.17151 0 270197 -198.17151 -198.17151 -9.0368656e-07 -8.7247464e-07 -6.9226626e-07 -1.1463188e-06 -198.17151 0 Loop time of 1.14779 on 1 procs for 69 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511444 -198.171511444 -198.171511444 Force two-norm initial, final = 2.74768e-07 5.46457e-09 Force max component initial, final = 2.038e-07 3.67855e-09 Final line search alpha, max atom move = 1 3.67855e-09 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Other | | 0.06776 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270197 -198.17151 -198.17151 2.8226839e-06 -5.4170834e-05 2.728125e-07 6.2366073e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270197 -198.17151 -198.17151 2.8226839e-06 -5.4170834e-05 2.728125e-07 6.2366073e-05 -198.17151 0 270200 -198.17151 -198.17151 -4.6204103e-05 -1.0864079e-05 -0.0001125978 -1.5150432e-05 -198.17151 0 270255 -198.17151 -198.17151 -1.1587496e-07 1.3464399e-07 9.5017343e-08 -5.772862e-07 -198.17151 0 Loop time of 0.962785 on 1 procs for 58 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511437 -198.171511437 -198.171511437 Force two-norm initial, final = 2.73832e-07 3.43285e-09 Force max component initial, final = 2.00133e-07 1.85252e-09 Final line search alpha, max atom move = 1 1.85252e-09 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93011 | 0.93011 | 0.93011 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029476 | 0.0029476 | 0.0029476 | 0.0 | 0.31 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Other | | 0.02956 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270255 -198.17151 -198.17151 3.6094416e-06 -5.315528e-05 1.0547878e-06 6.2928817e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270255 -198.17151 -198.17151 3.6094416e-06 -5.315528e-05 1.0547878e-06 6.2928817e-05 -198.17151 0 270300 -198.17151 -198.17151 -5.6212059e-07 -8.9947061e-07 -8.5029098e-07 6.3399799e-08 -198.17151 0 270352 -198.17151 -198.17151 -1.1880193e-08 -4.2713947e-09 -7.1500341e-09 -2.421915e-08 -198.17151 0 Loop time of 1.61813 on 1 procs for 97 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511429 -198.171511429 -198.171511429 Force two-norm initial, final = 2.73125e-07 8.34389e-11 Force max component initial, final = 2.01939e-07 7.77194e-11 Final line search alpha, max atom move = 1 7.77194e-11 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5167 | 1.5167 | 1.5167 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049138 | 0.0049138 | 0.0049138 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.020591 | 0.020591 | 0.020591 | 0.0 | 1.27 Other | | 0.07584 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270352 -198.17151 -198.17151 3.7124393e-06 -5.3285735e-05 9.4743488e-07 6.3475618e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270352 -198.17151 -198.17151 3.7124393e-06 -5.3285735e-05 9.4743488e-07 6.3475618e-05 -198.17151 0 270400 -198.17151 -198.17151 9.0743883e-09 -4.4221864e-07 -6.9196535e-07 1.1614072e-06 -198.17151 0 270429 -198.17151 -198.17151 -3.288536e-09 -2.5626089e-07 -2.7332743e-07 5.1972272e-07 -198.17151 0 Loop time of 1.26916 on 1 procs for 77 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511421 -198.171511421 -198.171511421 Force two-norm initial, final = 2.74668e-07 2.50265e-09 Force max component initial, final = 2.03694e-07 1.66779e-09 Final line search alpha, max atom move = 0.5 8.33897e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 3.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Other | | 0.03224 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270429 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270429 -198.17151 -198.17151 3.7200068e-06 -5.3529296e-05 6.7600966e-07 6.4013307e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270429 -198.17151 -198.17151 3.7200068e-06 -5.3529296e-05 6.7600966e-07 6.4013307e-05 -198.17151 0 270454 -198.17151 -198.17151 -7.4604455e-09 -6.8934988e-07 6.9998898e-07 -3.3020442e-08 -198.17151 0 Loop time of 0.400765 on 1 procs for 25 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511414 -198.171511414 -198.171511414 Force two-norm initial, final = 2.76334e-07 6.02901e-09 Force max component initial, final = 2.05419e-07 2.24627e-09 Final line search alpha, max atom move = 1 2.24627e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37524 | 0.37524 | 0.37524 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Other | | 0.0242 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270454 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270454 -198.17151 -198.17151 3.714837e-06 -5.3953865e-05 1.6441088e-06 6.3454267e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270454 -198.17151 -198.17151 3.714837e-06 -5.3953865e-05 1.6441088e-06 6.3454267e-05 -198.17151 0 270500 -198.17151 -198.17151 -1.7613189e-08 -2.328452e-06 5.0092493e-07 1.7746875e-06 -198.17151 0 270530 -198.17151 -198.17151 -3.9104311e-08 2.4390876e-08 -1.0662136e-07 -3.5082454e-08 -198.17151 0 Loop time of 1.24351 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511406 -198.171511406 -198.171511406 Force two-norm initial, final = 2.76032e-07 5.47869e-10 Force max component initial, final = 2.03625e-07 3.42149e-10 Final line search alpha, max atom move = 1 3.42149e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038457 | 0.0038457 | 0.0038457 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Other | | 0.09316 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270530 -198.17151 -198.17151 3.6821759e-06 -5.3231707e-05 8.3226132e-07 6.3445974e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270530 -198.17151 -198.17151 3.6821759e-06 -5.3231707e-05 8.3226132e-07 6.3445974e-05 -198.17151 0 270600 -198.17151 -198.17151 1.4498385e-06 2.0498168e-06 1.6461969e-06 6.5350194e-07 -198.17151 0 270623 -198.17151 -198.17151 -1.5809716e-09 2.653202e-09 -4.295067e-09 -3.1010499e-09 -198.17151 0 Loop time of 1.53102 on 1 procs for 93 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 = -198.171511399 -198.171511399 -198.171511399 Force two-norm initial, final = 2.74481e-07 3.29104e-11 Force max component initial, final = 2.03599e-07 1.37829e-11 Final line search alpha, max atom move = 1 1.37829e-11 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 2.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Other | | 0.09596 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270623 -198.17151 -198.17151 3.7186933e-06 -5.3244966e-05 9.2937452e-07 6.3471671e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270623 -198.17151 -198.17151 3.7186933e-06 -5.3244966e-05 9.2937452e-07 6.3471671e-05 -198.17151 0 270700 -198.17151 -198.17151 -4.6122858e-09 1.3754241e-06 -9.414318e-07 -4.478292e-07 -198.17151 0 270800 -198.17151 -198.17151 -1.3653031e-09 -5.888362e-09 3.3840706e-09 -1.5916179e-09 -198.17151 0 270857 -198.17151 -198.17151 -1.4981274e-09 -9.2592878e-10 -2.3063866e-09 -1.262067e-09 -198.17151 0 Loop time of 3.81736 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511391 -198.171511391 -198.171511391 Force two-norm initial, final = 2.74575e-07 9.59675e-12 Force max component initial, final = 2.03681e-07 7.40121e-12 Final line search alpha, max atom move = 1 7.40121e-12 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6346 | 3.6346 | 3.6346 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031941 | 0.031941 | 0.031941 | 0.0 | 0.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.1502 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270857 -198.17151 -198.17151 3.7177492e-06 -5.3240115e-05 9.2609172e-07 6.3467271e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270857 -198.17151 -198.17151 3.7177492e-06 -5.3240115e-05 9.2609172e-07 6.3467271e-05 -198.17151 0 270894 -198.17151 -198.17151 2.7877552e-08 1.3215795e-07 -9.5546139e-08 4.7020843e-08 -198.17151 0 Loop time of 0.613634 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511384 -198.171511384 -198.171511384 Force two-norm initial, final = 2.74555e-07 3.54651e-09 Force max component initial, final = 2.03667e-07 1.45065e-09 Final line search alpha, max atom move = 0.5 7.25323e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5489 | 0.5489 | 0.5489 | 0.0 | 89.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Other | | 0.04243 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270894 -198.17151 -198.17151 3.7461303e-06 -5.3098532e-05 8.2768012e-07 6.3509243e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270894 -198.17151 -198.17151 3.7461303e-06 -5.3098532e-05 8.2768012e-07 6.3509243e-05 -198.17151 0 270900 -198.17151 -198.17151 2.3462722e-05 2.9966191e-05 3.1755636e-05 8.6663403e-06 -198.17151 0 270963 -198.17151 -198.17151 -2.5504617e-09 4.4301561e-09 -9.1103839e-09 -2.9711574e-09 -198.17151 0 Loop time of 1.14838 on 1 procs for 69 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511376 -198.171511376 -198.171511376 Force two-norm initial, final = 2.74404e-07 1.23666e-09 Force max component initial, final = 2.03802e-07 3.29099e-10 Final line search alpha, max atom move = 0.5 1.6455e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 3.86 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Other | | 0.02685 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 270963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270963 -198.17151 -198.17151 3.7146764e-06 -5.3217795e-05 9.0883442e-07 6.3452989e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270963 -198.17151 -198.17151 3.7146764e-06 -5.3217795e-05 9.0883442e-07 6.3452989e-05 -198.17151 0 271000 -198.17151 -198.17151 2.9002661e-07 1.8822439e-06 1.9600848e-06 -2.9722489e-06 -198.17151 0 271100 -198.17151 -198.17151 2.111277e-11 -2.8179525e-10 -1.0641166e-09 1.4092502e-09 -198.17151 0 271122 -198.17151 -198.17151 -4.3519287e-10 -7.3250262e-10 -1.6660713e-10 -4.0646885e-10 -198.17151 0 Loop time of 2.63464 on 1 procs for 159 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 = -198.171511369 -198.171511369 -198.171511369 Force two-norm initial, final = 2.74476e-07 3.71919e-12 Force max component initial, final = 2.03621e-07 2.35061e-12 Final line search alpha, max atom move = 1 2.35061e-12 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5038 | 2.5038 | 2.5038 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02835 | 0.02835 | 0.02835 | 0.0 | 1.08 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Other | | 0.1021 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271122 -198.17151 -198.17151 3.7157796e-06 -5.3214504e-05 9.1254684e-07 6.3449297e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271122 -198.17151 -198.17151 3.7157796e-06 -5.3214504e-05 9.1254684e-07 6.3449297e-05 -198.17151 0 271200 -198.17151 -198.17151 -8.4238433e-07 -8.9222598e-07 -9.3373317e-07 -7.0119384e-07 -198.17151 0 271225 -198.17151 -198.17151 -1.2699916e-08 -7.3180263e-09 -2.4165448e-08 -6.6162736e-09 -198.17151 0 Loop time of 1.69768 on 1 procs for 103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511361 -198.171511361 -198.171511361 Force two-norm initial, final = 2.7446e-07 9.12692e-11 Force max component initial, final = 2.03609e-07 7.75471e-11 Final line search alpha, max atom move = 1 7.75471e-11 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5619 | 1.5619 | 1.5619 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 1.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Other | | 0.11 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271225 -198.17151 -198.17151 3.7025028e-06 -5.3212636e-05 8.8334114e-07 6.3436803e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271225 -198.17151 -198.17151 3.7025028e-06 -5.3212636e-05 8.8334114e-07 6.3436803e-05 -198.17151 0 271257 -198.17151 -198.17151 3.7153856e-07 8.3061151e-06 -7.774342e-06 5.8284254e-07 -198.17151 0 Loop time of 0.539857 on 1 procs for 32 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511353 -198.171511353 -198.171511353 Force two-norm initial, final = 2.74421e-07 3.66883e-08 Force max component initial, final = 2.03569e-07 2.66544e-08 Final line search alpha, max atom move = 1 2.66544e-08 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5332 | 0.5332 | 0.5332 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Other | | 0.004948 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271257 -198.17151 -198.17151 4.0857429e-06 -4.489077e-05 -6.8720345e-06 6.4020033e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271257 -198.17151 -198.17151 4.0857429e-06 -4.489077e-05 -6.8720345e-06 6.4020033e-05 -198.17151 0 271300 -198.17151 -198.17151 -2.8263404e-07 7.4559255e-07 2.6377633e-07 -1.857271e-06 -198.17151 0 271399 -198.17151 -198.17151 -5.5239344e-08 -5.7098382e-07 6.2868373e-07 -2.2341794e-07 -198.17151 0 Loop time of 2.32226 on 1 procs for 142 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511346 -198.171511346 -198.171511346 Force two-norm initial, final = 2.61056e-07 4.2125e-09 Force max component initial, final = 2.05441e-07 2.01745e-09 Final line search alpha, max atom move = 1 2.01745e-09 Iterations, force evaluations = 142 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1955 | 2.1955 | 2.1955 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047736 | 0.047736 | 0.047736 | 0.0 | 2.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Other | | 0.0787 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271399 -198.17151 -198.17151 3.6579365e-06 -5.3759432e-05 1.525764e-06 6.3207478e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271399 -198.17151 -198.17151 3.6579365e-06 -5.3759432e-05 1.525764e-06 6.3207478e-05 -198.17151 0 271400 -198.17151 -198.17151 -3.3743628e-06 -3.8890996e-06 4.3358385e-06 -1.0569827e-05 -198.17151 0 271418 -198.17151 -198.17151 -4.0671129e-06 6.2204763e-07 -1.6764312e-05 3.9409254e-06 -198.17151 0 Loop time of 0.326856 on 1 procs for 19 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 = -198.171511338 -198.171511338 -198.171511338 Force two-norm initial, final = 2.74986e-07 5.55243e-08 Force max component initial, final = 2.02833e-07 5.37968e-08 Final line search alpha, max atom move = 1 5.37968e-08 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28222 | 0.28222 | 0.28222 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Other | | 0.04356 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271418 -198.17151 -198.17151 -3.5493533e-07 -5.255791e-05 -1.5872482e-05 6.7365586e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271418 -198.17151 -198.17151 -3.5493533e-07 -5.255791e-05 -1.5872482e-05 6.7365586e-05 -198.17151 0 271475 -198.17151 -198.17151 -7.933688e-07 -3.596739e-07 -5.612523e-07 -1.4591802e-06 -198.17151 0 Loop time of 0.940893 on 1 procs for 57 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511331 -198.171511331 -198.171511331 Force two-norm initial, final = 2.87214e-07 6.55069e-09 Force max component initial, final = 2.16177e-07 4.68252e-09 Final line search alpha, max atom move = 1 4.68252e-09 Iterations, force evaluations = 57 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84764 | 0.84764 | 0.84764 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Other | | 0.06993 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271475 -198.17151 -198.17151 2.9177825e-06 -5.3531212e-05 3.2536803e-07 6.1959192e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271475 -198.17151 -198.17151 2.9177825e-06 -5.3531212e-05 3.2536803e-07 6.1959192e-05 -198.17151 0 271500 -198.17151 -198.17151 -7.4169349e-08 -1.9961244e-07 1.5954932e-07 -1.8244493e-07 -198.17151 0 271600 -198.17151 -198.17151 -3.329246e-09 -5.7261478e-09 -7.4829802e-09 3.22139e-09 -198.17151 0 271700 -198.17151 -198.17151 2.0462087e-10 1.952274e-10 4.3387069e-10 -1.5235489e-11 -198.17151 0 271723 -198.17151 -198.17151 -6.5648622e-11 1.800935e-10 1.0716663e-10 -4.84206e-10 -198.17151 0 Loop time of 4.03037 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511323 -198.171511323 -198.171511323 Force two-norm initial, final = 2.716e-07 3.1817e-12 Force max component initial, final = 1.98828e-07 1.55382e-12 Final line search alpha, max atom move = 1 1.55382e-12 Iterations, force evaluations = 248 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8042 | 3.8042 | 3.8042 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053004 | 0.053004 | 0.053004 | 0.0 | 1.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Other | | 0.1725 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271723 -198.17151 -198.17151 3.7101029e-06 -5.316285e-05 8.8149254e-07 6.3411666e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271723 -198.17151 -198.17151 3.7101029e-06 -5.316285e-05 8.8149254e-07 6.3411666e-05 -198.17151 0 271800 -198.17151 -198.17151 -6.3208427e-09 -2.3039766e-09 8.9174386e-09 -2.557599e-08 -198.17151 0 271849 -198.17151 -198.17151 -8.3872675e-09 1.6800735e-08 -3.7774887e-08 -4.1876502e-09 -198.17151 0 Loop time of 2.05925 on 1 procs for 126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511316 -198.171511316 -198.171511316 Force two-norm initial, final = 2.74265e-07 1.37197e-10 Force max component initial, final = 2.03489e-07 1.2122e-10 Final line search alpha, max atom move = 1 1.2122e-10 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.838 | 1.838 | 1.838 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063207 | 0.063207 | 0.063207 | 0.0 | 3.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Other | | 0.1578 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271849 -198.17151 -198.17151 3.7007197e-06 -5.3137827e-05 8.3834384e-07 6.3401643e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271849 -198.17151 -198.17151 3.7007197e-06 -5.3137827e-05 8.3834384e-07 6.3401643e-05 -198.17151 0 271900 -198.17151 -198.17151 3.5695924e-07 1.8600787e-09 6.3600226e-07 4.3301538e-07 -198.17151 0 271969 -198.17151 -198.17151 2.8377397e-08 4.0449151e-08 2.4084829e-08 2.059821e-08 -198.17151 0 Loop time of 1.9755 on 1 procs for 120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511308 -198.171511308 -198.171511308 Force two-norm initial, final = 2.74191e-07 1.66906e-10 Force max component initial, final = 2.03456e-07 1.29802e-10 Final line search alpha, max atom move = 1 1.29802e-10 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8082 | 1.8082 | 1.8082 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 1.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Other | | 0.1408 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 271969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271969 -198.17151 -198.17151 3.7364937e-06 -5.3105679e-05 8.9500693e-07 6.3420154e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271969 -198.17151 -198.17151 3.7364937e-06 -5.3105679e-05 8.9500693e-07 6.3420154e-05 -198.17151 0 272000 -198.17151 -198.17151 3.9992395e-06 1.344538e-05 1.2679687e-06 -2.7156305e-06 -198.17151 0 272100 -198.17151 -198.17151 -4.3640848e-08 -7.8400176e-08 -1.6014169e-08 -3.6508198e-08 -198.17151 0 272160 -198.17151 -198.17151 -3.2879819e-09 -4.0325558e-09 -2.1583472e-09 -3.6730428e-09 -198.17151 0 Loop time of 3.13219 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511301 -198.171511301 -198.171511301 Force two-norm initial, final = 2.7417e-07 2.32562e-11 Force max component initial, final = 2.03516e-07 1.29405e-11 Final line search alpha, max atom move = 1 1.29405e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9178 | 2.9178 | 2.9178 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046169 | 0.046169 | 0.046169 | 0.0 | 1.47 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.01 Other | | 0.1678 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272160 -198.17151 -198.17151 3.7037962e-06 -5.3141762e-05 8.6351662e-07 6.3389634e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272160 -198.17151 -198.17151 3.7037962e-06 -5.3141762e-05 8.6351662e-07 6.3389634e-05 -198.17151 0 272200 -198.17151 -198.17151 -5.0732161e-07 -4.7152679e-07 -4.8260099e-07 -5.6783704e-07 -198.17151 0 272300 -198.17151 -198.17151 2.2759191e-09 1.0555722e-09 4.7983897e-09 9.737955e-10 -198.17151 0 272371 -198.17151 -198.17151 1.2353971e-09 1.0924915e-09 9.6724259e-10 1.6464571e-09 -198.17151 0 Loop time of 3.48624 on 1 procs for 211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511293 -198.171511293 -198.171511293 Force two-norm initial, final = 2.74169e-07 7.60289e-12 Force max component initial, final = 2.03418e-07 5.28349e-12 Final line search alpha, max atom move = 1 5.28349e-12 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1694 | 3.1694 | 3.1694 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083925 | 0.083925 | 0.083925 | 0.0 | 2.41 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.01 Other | | 0.2325 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272371 -198.17151 -198.17151 3.7073005e-06 -5.3128206e-05 8.6141584e-07 6.3388692e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272371 -198.17151 -198.17151 3.7073005e-06 -5.3128206e-05 8.6141584e-07 6.3388692e-05 -198.17151 0 272400 -198.17151 -198.17151 -1.579656e-09 -1.7540666e-06 4.0126174e-06 -2.2632898e-06 -198.17151 0 272500 -198.17151 -198.17151 -9.3071242e-09 -1.6883888e-08 4.752906e-08 -5.8566545e-08 -198.17151 0 272510 -198.17151 -198.17151 -6.7832688e-08 -4.4905403e-07 -1.2929544e-07 3.7485141e-07 -198.17151 0 Loop time of 2.26084 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511286 -198.171511286 -198.171511286 Force two-norm initial, final = 2.74139e-07 1.95649e-09 Force max component initial, final = 2.03415e-07 1.44102e-09 Final line search alpha, max atom move = 1 1.44102e-09 Iterations, force evaluations = 139 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0409 | 2.0409 | 2.0409 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069125 | 0.0069125 | 0.0069125 | 0.0 | 0.31 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Other | | 0.2127 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272510 -198.17151 -198.17151 3.6372595e-06 -5.3569778e-05 7.2594865e-07 6.3755608e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272510 -198.17151 -198.17151 3.6372595e-06 -5.3569778e-05 7.2594865e-07 6.3755608e-05 -198.17151 0 272546 -198.17151 -198.17151 5.1534162e-09 3.1247699e-09 7.6484473e-09 4.6870314e-09 -198.17151 0 Loop time of 0.611829 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511278 -198.171511278 -198.171511278 Force two-norm initial, final = 2.75886e-07 3.17134e-09 Force max component initial, final = 2.04592e-07 1.33342e-09 Final line search alpha, max atom move = 0.5 6.66712e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56373 | 0.56373 | 0.56373 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.04629 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272546 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272546 -198.17151 -198.17151 3.7092107e-06 -5.3109198e-05 8.5762866e-07 6.3379202e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272546 -198.17151 -198.17151 3.7092107e-06 -5.3109198e-05 8.5762866e-07 6.3379202e-05 -198.17151 0 272600 -198.17151 -198.17151 -1.564248e-07 -1.9203927e-07 -2.1677041e-07 -6.0464709e-08 -198.17151 0 272700 -198.17151 -198.17151 3.4733217e-10 -1.2301177e-09 -9.6983143e-10 3.2419456e-09 -198.17151 0 272797 -198.17151 -198.17151 9.5108687e-10 2.1644379e-10 1.3008823e-09 1.3359345e-09 -198.17151 0 Loop time of 4.10318 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511271 -198.171511271 -198.171511271 Force two-norm initial, final = 2.74102e-07 8.00224e-12 Force max component initial, final = 2.03384e-07 4.28702e-12 Final line search alpha, max atom move = 1 4.28702e-12 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7827 | 3.7827 | 3.7827 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085788 | 0.085788 | 0.085788 | 0.0 | 2.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.01 Other | | 0.2341 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272797 -198.17151 -198.17151 3.7039966e-06 -5.3103661e-05 8.460842e-07 6.3369567e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272797 -198.17151 -198.17151 3.7039966e-06 -5.3103661e-05 8.460842e-07 6.3369567e-05 -198.17151 0 272800 -198.17151 -198.17151 -3.5691512e-05 7.0482264e-07 -0.0001035593 -4.2200552e-06 -198.17151 0 272852 -198.17151 -198.17151 -1.78099e-08 -1.5858157e-06 4.9745144e-07 1.0349345e-06 -198.17151 0 Loop time of 0.901934 on 1 procs for 55 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511263 -198.171511263 -198.171511263 Force two-norm initial, final = 2.74044e-07 7.05318e-09 Force max component initial, final = 2.03353e-07 5.08889e-09 Final line search alpha, max atom move = 1 5.08889e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8699 | 0.8699 | 0.8699 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023174 | 0.023174 | 0.023174 | 0.0 | 2.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Other | | 0.008717 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 272852 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272852 -198.17151 -198.17151 3.6842322e-06 -5.4681207e-05 1.3370242e-06 6.4396879e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272852 -198.17151 -198.17151 3.6842322e-06 -5.4681207e-05 1.3370242e-06 6.4396879e-05 -198.17151 0 272900 -198.17151 -198.17151 1.3792601e-05 2.038738e-05 6.3629152e-06 1.4627507e-05 -198.17151 0 273000 -198.17151 -198.17151 -1.43263e-09 -1.3827104e-08 5.6999622e-09 3.8292522e-09 -198.17151 0 273055 -198.17151 -198.17151 2.6068065e-09 8.1631224e-09 -2.6994457e-09 2.3567429e-09 -198.17151 0 Loop time of 3.36408 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511256 -198.171511256 -198.171511256 Force two-norm initial, final = 2.79655e-07 2.95436e-11 Force max component initial, final = 2.0665e-07 2.61955e-11 Final line search alpha, max atom move = 1 2.61955e-11 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1064 | 3.1064 | 3.1064 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 0.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.01 Other | | 0.2307 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273055 -198.17151 -198.17151 3.703636e-06 -5.3078802e-05 8.3165728e-07 6.3358053e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273055 -198.17151 -198.17151 3.703636e-06 -5.3078802e-05 8.3165728e-07 6.3358053e-05 -198.17151 0 273100 -198.17151 -198.17151 1.2534391e-07 8.6548583e-07 -2.990164e-07 -1.9043768e-07 -198.17151 0 273200 -198.17151 -198.17151 5.5414958e-08 6.6735466e-08 1.3417702e-08 8.6091706e-08 -198.17151 0 273300 -198.17151 -198.17151 6.9298067e-10 1.9838518e-09 -5.8287925e-10 6.7796948e-10 -198.17151 0 273382 -198.17151 -198.17151 -3.2164332e-10 -3.9720146e-10 -4.4504447e-10 -1.2268403e-10 -198.17151 0 Loop time of 5.3213 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511248 -198.171511248 -198.171511248 Force two-norm initial, final = 2.73966e-07 2.81158e-12 Force max component initial, final = 2.03316e-07 1.42815e-12 Final line search alpha, max atom move = 1 1.42815e-12 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9006 | 4.9006 | 4.9006 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097376 | 0.097376 | 0.097376 | 0.0 | 1.83 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.39 Other | | 0.3022 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273382 -198.17151 -198.17151 3.6997066e-06 -5.3078833e-05 8.2865417e-07 6.3349299e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273382 -198.17151 -198.17151 3.6997066e-06 -5.3078833e-05 8.2865417e-07 6.3349299e-05 -198.17151 0 273400 -198.17151 -198.17151 -7.2353265e-08 -5.0553693e-06 1.1443919e-06 3.6939176e-06 -198.17151 0 273500 -198.17151 -198.17151 6.4025474e-08 -4.8214126e-07 1.2507434e-07 5.4914334e-07 -198.17151 0 273502 -198.17151 -198.17151 -2.1042628e-07 9.3535774e-07 -5.7007687e-08 -1.5096289e-06 -198.17151 0 Loop time of 1.94617 on 1 procs for 120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511241 -198.171511241 -198.171511241 Force two-norm initial, final = 2.73945e-07 5.72439e-09 Force max component initial, final = 2.03288e-07 4.84441e-09 Final line search alpha, max atom move = 1 4.84441e-09 Iterations, force evaluations = 120 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059509 | 0.0059509 | 0.0059509 | 0.0 | 0.31 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Other | | 0.1566 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273502 -198.17151 -198.17151 3.4885607e-06 -5.2134687e-05 7.6683387e-07 6.1833535e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273502 -198.17151 -198.17151 3.4885607e-06 -5.2134687e-05 7.6683387e-07 6.1833535e-05 -198.17151 0 273548 -198.17151 -198.17151 9.7948125e-07 7.3219383e-07 1.2186701e-06 9.8757981e-07 -198.17151 0 Loop time of 0.774448 on 1 procs for 46 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511233 -198.171511233 -198.171511233 Force two-norm initial, final = 2.68462e-07 6.62514e-09 Force max component initial, final = 1.98424e-07 3.91072e-09 Final line search alpha, max atom move = 1 3.91072e-09 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72818 | 0.72818 | 0.72818 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Other | | 0.04384 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273548 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273548 -198.17151 -198.17151 4.6774467e-06 -5.232942e-05 2.03728e-06 6.432448e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273548 -198.17151 -198.17151 4.6774467e-06 -5.232942e-05 2.03728e-06 6.432448e-05 -198.17151 0 273600 -198.17151 -198.17151 2.2581874e-07 3.4141878e-06 -3.2869726e-06 5.50241e-07 -198.17151 0 273621 -198.17151 -198.17151 -2.9895481e-08 -5.6149966e-08 3.6396387e-09 -3.7176114e-08 -198.17151 0 Loop time of 1.1982 on 1 procs for 73 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511226 -198.171511226 -198.171511226 Force two-norm initial, final = 2.74851e-07 1.10507e-09 Force max component initial, final = 2.06418e-07 3.50312e-10 Final line search alpha, max atom move = 0.5 1.75156e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0733 | 1.0733 | 1.0733 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 3.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Other | | 0.08453 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273621 -198.17151 -198.17151 3.6670802e-06 -5.3109282e-05 8.1708685e-07 6.3293435e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273621 -198.17151 -198.17151 3.6670802e-06 -5.3109282e-05 8.1708685e-07 6.3293435e-05 -198.17151 0 273700 -198.17151 -198.17151 1.6155161e-09 -1.1737655e-08 -1.2154742e-08 2.8738946e-08 -198.17151 0 Loop time of 1.27525 on 1 procs for 79 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511218 -198.171511218 -198.171511218 Force two-norm initial, final = 2.73906e-07 4.28023e-10 Force max component initial, final = 2.03109e-07 9.22235e-11 Final line search alpha, max atom move = 1 9.22235e-11 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036517 | 0.036517 | 0.036517 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Other | | 0.06902 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273700 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273700 -198.17151 -198.17151 3.6975802e-06 -5.3056393e-05 7.9603994e-07 6.3353093e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273700 -198.17151 -198.17151 3.6975802e-06 -5.3056393e-05 7.9603994e-07 6.3353093e-05 -198.17151 0 273776 -198.17151 -198.17151 -5.4131444e-08 -1.1244832e-07 5.9664365e-09 -5.5912452e-08 -198.17151 0 Loop time of 1.22604 on 1 procs for 76 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511211 -198.171511211 -198.171511211 Force two-norm initial, final = 2.73913e-07 1.93762e-09 Force max component initial, final = 2.03301e-07 5.09417e-10 Final line search alpha, max atom move = 0.5 2.54709e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Other | | 0.05238 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273776 -198.17151 -198.17151 3.640805e-06 -5.314869e-05 8.0889157e-07 6.3262213e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273776 -198.17151 -198.17151 3.640805e-06 -5.314869e-05 8.0889157e-07 6.3262213e-05 -198.17151 0 273800 -198.17151 -198.17151 5.9190736e-07 3.6376448e-06 -2.6700955e-06 8.081728e-07 -198.17151 0 273900 -198.17151 -198.17151 7.3971073e-10 -9.0769077e-10 2.0767949e-09 1.0500281e-09 -198.17151 0 273917 -198.17151 -198.17151 1.3613424e-09 -1.239433e-09 2.9139395e-10 5.0320664e-09 -198.17151 0 Loop time of 2.31391 on 1 procs for 141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511203 -198.171511203 -198.171511203 Force two-norm initial, final = 2.73711e-07 2.2658e-11 Force max component initial, final = 2.03009e-07 1.61479e-11 Final line search alpha, max atom move = 1 1.61479e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1338 | 2.1338 | 2.1338 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 1.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Other | | 0.1361 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 273917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273917 -198.17151 -198.17151 3.6952625e-06 -5.3029038e-05 7.979521e-07 6.3316874e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273917 -198.17151 -198.17151 3.6952625e-06 -5.3029038e-05 7.979521e-07 6.3316874e-05 -198.17151 0 274000 -198.17151 -198.17151 -5.8049651e-09 -2.8635801e-10 -9.8774612e-09 -7.2510762e-09 -198.17151 0 274056 -198.17151 -198.17151 -1.24871e-09 -1.7283362e-10 -4.5209919e-09 9.4769544e-10 -198.17151 0 Loop time of 2.28155 on 1 procs for 139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511196 -198.171511196 -198.171511196 Force two-norm initial, final = 2.73765e-07 1.84004e-11 Force max component initial, final = 2.03184e-07 1.45079e-11 Final line search alpha, max atom move = 1 1.45079e-11 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1551 | 2.1551 | 2.1551 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 1.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Other | | 0.08254 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274056 -198.17151 -198.17151 3.6916532e-06 -5.3019453e-05 7.8792704e-07 6.3306485e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274056 -198.17151 -198.17151 3.6916532e-06 -5.3019453e-05 7.8792704e-07 6.3306485e-05 -198.17151 0 274100 -198.17151 -198.17151 4.5477693e-07 1.0320107e-06 1.305623e-06 -9.7330295e-07 -198.17151 0 274115 -198.17151 -198.17151 -1.6745505e-07 -2.2601718e-07 -1.6150133e-07 -1.1484665e-07 -198.17151 0 Loop time of 0.962757 on 1 procs for 59 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 = -198.171511188 -198.171511188 -198.171511188 Force two-norm initial, final = 2.73722e-07 2.85813e-09 Force max component initial, final = 2.03151e-07 7.25291e-10 Final line search alpha, max atom move = 1 7.25291e-10 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88962 | 0.88962 | 0.88962 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028965 | 0.0028965 | 0.0028965 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Other | | 0.07007 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274115 -198.17151 -198.17151 3.5244593e-06 -5.3236856e-05 6.2576005e-07 6.3184474e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274115 -198.17151 -198.17151 3.5244593e-06 -5.3236856e-05 6.2576005e-07 6.3184474e-05 -198.17151 0 274199 -198.17151 -198.17151 -8.5711816e-09 -4.0703274e-08 2.5830968e-08 -1.084124e-08 -198.17151 0 Loop time of 1.3669 on 1 procs for 84 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511181 -198.171511181 -198.171511181 Force two-norm initial, final = 2.73885e-07 1.71326e-10 Force max component initial, final = 2.02759e-07 1.30617e-10 Final line search alpha, max atom move = 1 1.30617e-10 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.256 | 1.256 | 1.256 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041187 | 0.0041187 | 0.0041187 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Other | | 0.1066 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274199 -198.17151 -198.17151 3.6822931e-06 -5.3043151e-05 8.0782403e-07 6.3282206e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274199 -198.17151 -198.17151 3.6822931e-06 -5.3043151e-05 8.0782403e-07 6.3282206e-05 -198.17151 0 274200 -198.17151 -198.17151 -3.3845959e-06 -3.8700235e-06 4.173957e-06 -1.0457721e-05 -198.17151 0 274281 -198.17151 -198.17151 -5.9724288e-07 -1.0013577e-06 -1.6508262e-07 -6.2528837e-07 -198.17151 0 Loop time of 1.33674 on 1 procs for 82 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511173 -198.171511173 -198.171511173 Force two-norm initial, final = 2.7371e-07 4.63975e-09 Force max component initial, final = 2.03073e-07 3.21336e-09 Final line search alpha, max atom move = 1 3.21336e-09 Iterations, force evaluations = 82 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024351 | 0.024351 | 0.024351 | 0.0 | 1.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Other | | 0.01267 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274281 -198.17151 -198.17151 3.0926203e-06 -5.3995336e-05 6.1169971e-07 6.2661497e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274281 -198.17151 -198.17151 3.0926203e-06 -5.3995336e-05 6.1169971e-07 6.2661497e-05 -198.17151 0 274300 -198.17151 -198.17151 1.0818182e-08 -2.945488e-07 3.6602727e-07 -3.9023919e-08 -198.17151 0 274374 -198.17151 -198.17151 -1.2843851e-09 -1.1126395e-09 -8.3381515e-10 -1.9067007e-09 -198.17151 0 Loop time of 1.52854 on 1 procs for 93 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511166 -198.171511166 -198.171511166 Force two-norm initial, final = 2.74166e-07 2.85965e-11 Force max component initial, final = 2.01081e-07 7.79588e-12 Final line search alpha, max atom move = 1 7.79588e-12 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065664 | 0.065664 | 0.065664 | 0.0 | 4.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Other | | 0.06709 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274374 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274374 -198.17151 -198.17151 3.6876007e-06 -5.298658e-05 7.7075369e-07 6.3278628e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274374 -198.17151 -198.17151 3.6876007e-06 -5.298658e-05 7.7075369e-07 6.3278628e-05 -198.17151 0 274380 -198.17151 -198.17151 8.0907329e-06 7.9088265e-06 7.5878904e-06 8.7754817e-06 -198.17151 0 Loop time of 0.095583 on 1 procs for 6 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 = -198.171511158 -198.171511158 -198.171511158 Force two-norm initial, final = 2.73588e-07 4.85663e-08 Force max component initial, final = 2.03062e-07 2.81606e-08 Final line search alpha, max atom move = 1 2.81606e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094291 | 0.094291 | 0.094291 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.03 Other | | 0.0009527 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274380 -198.17151 -198.17151 1.1778598e-05 -4.5068184e-05 8.3542466e-06 7.204973e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274380 -198.17151 -198.17151 1.1778598e-05 -4.5068184e-05 8.3542466e-06 7.204973e-05 -198.17151 0 274391 -198.17151 -198.17151 -2.1567659e-06 -2.1693e-06 -2.1265928e-06 -2.1744049e-06 -198.17151 0 Loop time of 0.186629 on 1 procs for 11 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 = -198.171511151 -198.171511151 -198.171511151 Force two-norm initial, final = 2.83046e-07 2.24264e-08 Force max component initial, final = 2.31208e-07 7.79385e-09 Final line search alpha, max atom move = 1 7.79385e-09 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18443 | 0.18443 | 0.18443 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Other | | 0.001631 | | | 0.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274391 -198.17151 -198.17151 1.5300778e-06 -5.5137868e-05 -1.3654625e-06 6.1093564e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274391 -198.17151 -198.17151 1.5300778e-06 -5.5137868e-05 -1.3654625e-06 6.1093564e-05 -198.17151 0 274400 -198.17151 -198.17151 2.981259e-08 3.0319184e-06 -1.5575054e-06 -1.3849752e-06 -198.17151 0 274500 -198.17151 -198.17151 -7.60179e-07 -9.3600973e-07 8.3100335e-07 -2.1755306e-06 -198.17151 0 274505 -198.17151 -198.17151 1.117778e-06 4.213238e-07 1.4167687e-06 1.5152415e-06 -198.17151 0 Loop time of 1.88247 on 1 procs for 114 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511143 -198.171511143 -198.171511143 Force two-norm initial, final = 2.73771e-07 6.87705e-09 Force max component initial, final = 1.9605e-07 4.86242e-09 Final line search alpha, max atom move = 1 4.86242e-09 Iterations, force evaluations = 114 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7529 | 1.7529 | 1.7529 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 2.04 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Other | | 0.09091 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274505 -198.17151 -198.17151 4.8036068e-06 -5.253878e-05 2.1726516e-06 6.4776949e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274505 -198.17151 -198.17151 4.8036068e-06 -5.253878e-05 2.1726516e-06 6.4776949e-05 -198.17151 0 274581 -198.17151 -198.17151 1.3592464e-09 -1.2025162e-07 1.3299389e-07 -8.6645222e-09 -198.17151 0 Loop time of 1.27242 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511136 -198.171511136 -198.171511136 Force two-norm initial, final = 2.76381e-07 1.78688e-09 Force max component initial, final = 2.0787e-07 5.41102e-10 Final line search alpha, max atom move = 0.5 2.70551e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044632 | 0.044632 | 0.044632 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Other | | 0.04843 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274581 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274581 -198.17151 -198.17151 3.6861803e-06 -5.3071898e-05 8.8365597e-07 6.3246783e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274581 -198.17151 -198.17151 3.6861803e-06 -5.3071898e-05 8.8365597e-07 6.3246783e-05 -198.17151 0 274600 -198.17151 -198.17151 -6.5060014e-08 1.5933664e-08 -1.0412034e-07 -1.0699336e-07 -198.17151 0 274620 -198.17151 -198.17151 2.224227e-09 5.0412495e-09 -7.563765e-09 9.1951963e-09 -198.17151 0 Loop time of 0.65794 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511128 -198.171511128 -198.171511128 Force two-norm initial, final = 2.73743e-07 3.92993e-09 Force max component initial, final = 2.02959e-07 1.11184e-09 Final line search alpha, max atom move = 0.5 5.5592e-10 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61316 | 0.61316 | 0.61316 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Other | | 0.04269 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274620 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274620 -198.17151 -198.17151 3.6860303e-06 -5.2938156e-05 7.3787679e-07 6.325837e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274620 -198.17151 -198.17151 3.6860303e-06 -5.2938156e-05 7.3787679e-07 6.325837e-05 -198.17151 0 274645 -198.17151 -198.17151 -2.3566791e-08 -1.9350165e-08 9.5601349e-08 -1.4695156e-07 -198.17151 0 Loop time of 0.42276 on 1 procs for 25 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 = -198.171511121 -198.171511121 -198.171511121 Force two-norm initial, final = 2.73468e-07 7.66635e-09 Force max component initial, final = 2.02997e-07 2.41e-09 Final line search alpha, max atom move = 1 2.41e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38068 | 0.38068 | 0.38068 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Other | | 0.02028 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274645 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274645 -198.17151 -198.17151 3.6592374e-06 -5.2954077e-05 8.3578771e-07 6.3096001e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274645 -198.17151 -198.17151 3.6592374e-06 -5.2954077e-05 8.3578771e-07 6.3096001e-05 -198.17151 0 274685 -198.17151 -198.17151 6.6946244e-09 -4.5430847e-06 7.5504946e-07 3.8081191e-06 -198.17151 0 Loop time of 0.6605 on 1 procs for 40 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 = -198.171511113 -198.171511113 -198.171511113 Force two-norm initial, final = 2.7321e-07 2.09981e-08 Force max component initial, final = 2.02476e-07 1.45788e-08 Final line search alpha, max atom move = 1 1.45788e-08 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61155 | 0.61155 | 0.61155 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Other | | 0.04686 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274685 -198.17151 -198.17151 3.6884624e-06 -5.7469376e-05 1.4900017e-06 6.7044762e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274685 -198.17151 -198.17151 3.6884624e-06 -5.7469376e-05 1.4900017e-06 6.7044762e-05 -198.17151 0 274700 -198.17151 -198.17151 1.1730391e-06 1.6158272e-06 6.8955438e-07 1.2137359e-06 -198.17151 0 274784 -198.17151 -198.17151 4.6105351e-08 3.7796395e-08 4.8955832e-08 5.1563826e-08 -198.17151 0 Loop time of 1.62867 on 1 procs for 99 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511106 -198.171511106 -198.171511106 Force two-norm initial, final = 2.917e-07 2.59058e-10 Force max component initial, final = 2.15147e-07 1.65469e-10 Final line search alpha, max atom move = 1 1.65469e-10 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5268 | 1.5268 | 1.5268 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045737 | 0.045737 | 0.045737 | 0.0 | 2.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Other | | 0.05587 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274784 -198.17151 -198.17151 3.7268718e-06 -5.2880031e-05 7.7871948e-07 6.3281927e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274784 -198.17151 -198.17151 3.7268718e-06 -5.2880031e-05 7.7871948e-07 6.3281927e-05 -198.17151 0 274800 -198.17151 -198.17151 -2.9893831e-07 -2.8433366e-07 -3.1616727e-07 -2.96314e-07 -198.17151 0 274826 -198.17151 -198.17151 2.3443967e-08 2.1322677e-08 7.9031364e-09 4.1106088e-08 -198.17151 0 Loop time of 0.681198 on 1 procs for 42 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511098 -198.171511098 -198.171511098 Force two-norm initial, final = 2.73382e-07 3.44704e-09 Force max component initial, final = 2.03072e-07 9.56241e-10 Final line search alpha, max atom move = 0.5 4.78121e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63185 | 0.63185 | 0.63185 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Other | | 0.04711 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274826 -198.17151 -198.17151 3.7031659e-06 -5.2888049e-05 7.3237066e-07 6.3265176e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274826 -198.17151 -198.17151 3.7031659e-06 -5.2888049e-05 7.3237066e-07 6.3265176e-05 -198.17151 0 274900 -198.17151 -198.17151 8.0770138e-09 7.2568989e-08 -2.9405907e-08 -1.8932041e-08 -198.17151 0 274998 -198.17151 -198.17151 1.1793994e-10 4.1004313e-10 2.1246935e-11 -7.7470238e-11 -198.17151 0 Loop time of 2.82117 on 1 procs for 172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511091 -198.171511091 -198.171511091 Force two-norm initial, final = 2.73379e-07 1.82098e-12 Force max component initial, final = 2.03018e-07 1.31583e-12 Final line search alpha, max atom move = 1 1.31583e-12 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5903 | 2.5903 | 2.5903 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065605 | 0.065605 | 0.065605 | 0.0 | 2.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Other | | 0.1648 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 274998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274998 -198.17151 -198.17151 3.67884e-06 -5.290052e-05 7.1928288e-07 6.3217757e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274998 -198.17151 -198.17151 3.67884e-06 -5.290052e-05 7.1928288e-07 6.3217757e-05 -198.17151 0 275000 -198.17151 -198.17151 2.4045838e-05 4.1574549e-05 2.7896054e-06 2.7773358e-05 -198.17151 0 275034 -198.17151 -198.17151 2.0141261e-10 -1.7641146e-07 1.3032586e-07 4.6689835e-08 -198.17151 0 Loop time of 0.586927 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511084 -198.171511084 -198.171511084 Force two-norm initial, final = 2.73268e-07 3.57168e-09 Force max component initial, final = 2.02866e-07 1.45452e-09 Final line search alpha, max atom move = 0.5 7.27262e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55896 | 0.55896 | 0.55896 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.026 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275034 -198.17151 -198.17151 3.67792e-06 -5.306885e-05 8.4437316e-07 6.3258236e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275034 -198.17151 -198.17151 3.67792e-06 -5.306885e-05 8.4437316e-07 6.3258236e-05 -198.17151 0 275100 -198.17151 -198.17151 5.1445907e-07 -1.2773091e-06 -7.4265439e-07 3.5633407e-06 -198.17151 0 275125 -198.17151 -198.17151 8.271513e-09 8.0144275e-09 8.3440217e-09 8.4560897e-09 -198.17151 0 Loop time of 1.50411 on 1 procs for 91 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511076 -198.171511076 -198.171511076 Force two-norm initial, final = 2.7373e-07 5.76524e-11 Force max component initial, final = 2.02996e-07 2.71357e-11 Final line search alpha, max atom move = 1 2.71357e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Other | | 0.09567 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275125 -198.17151 -198.17151 3.6849935e-06 -5.2875971e-05 7.1718584e-07 6.3213765e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275125 -198.17151 -198.17151 3.6849935e-06 -5.2875971e-05 7.1718584e-07 6.3213765e-05 -198.17151 0 275198 -198.17151 -198.17151 6.8771291e-08 1.904906e-07 5.7549559e-08 -4.1726281e-08 -198.17151 0 Loop time of 1.20175 on 1 procs for 73 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511069 -198.171511069 -198.171511069 Force two-norm initial, final = 2.7321e-07 2.00517e-09 Force max component initial, final = 2.02853e-07 6.11286e-10 Final line search alpha, max atom move = 0.5 3.05643e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044492 | 0.044492 | 0.044492 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Other | | 0.06847 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275198 -198.17151 -198.17151 3.7444615e-06 -5.2685045e-05 7.6115089e-07 6.3157279e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275198 -198.17151 -198.17151 3.7444615e-06 -5.2685045e-05 7.6115089e-07 6.3157279e-05 -198.17151 0 275200 -198.17151 -198.17151 2.4168177e-05 4.1562215e-05 3.3049483e-06 2.7637368e-05 -198.17151 0 275266 -198.17151 -198.17151 8.8465271e-07 3.16345e-06 3.4622413e-06 -3.9717332e-06 -198.17151 0 Loop time of 1.13188 on 1 procs for 68 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511061 -198.171511061 -198.171511061 Force two-norm initial, final = 2.72695e-07 1.97704e-08 Force max component initial, final = 2.02672e-07 1.27453e-08 Final line search alpha, max atom move = 1 1.27453e-08 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034442 | 0.0034442 | 0.0034442 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Other | | 0.06746 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275266 -198.17151 -198.17151 4.5593323e-06 -4.9703663e-05 4.1606098e-06 5.922105e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275266 -198.17151 -198.17151 4.5593323e-06 -4.9703663e-05 4.1606098e-06 5.922105e-05 -198.17151 0 275272 -198.17151 -198.17151 -1.0786344e-05 -1.2137832e-05 -1.0904961e-05 -9.3162381e-06 -198.17151 0 Loop time of 0.100168 on 1 procs for 6 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511054 -198.171511054 -198.171511054 Force two-norm initial, final = 2.57739e-07 6.29201e-08 Force max component initial, final = 1.90041e-07 3.89504e-08 Final line search alpha, max atom move = 1 3.89504e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098846 | 0.098846 | 0.098846 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.01 Other | | 0.000977 | | | 0.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275272 -198.17151 -198.17151 -7.1126603e-06 -6.4996423e-05 -1.0211842e-05 5.3870283e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275272 -198.17151 -198.17151 -7.1126603e-06 -6.4996423e-05 -1.0211842e-05 5.3870283e-05 -198.17151 0 275300 -198.17151 -198.17151 1.2458006e-06 1.5871303e-05 1.2556389e-05 -2.469029e-05 -198.17151 0 275400 -198.17151 -198.17151 6.6035788e-09 6.1709513e-09 3.3410113e-09 1.0298774e-08 -198.17151 0 275423 -198.17151 -198.17151 -4.0006411e-10 -3.9885621e-10 -7.9187484e-10 -9.4612891e-12 -198.17151 0 Loop time of 2.49891 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 = -198.171511046 -198.171511046 -198.171511046 Force two-norm initial, final = 2.81934e-07 1.00441e-11 Force max component initial, final = 2.08574e-07 2.54113e-12 Final line search alpha, max atom move = 1 2.54113e-12 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3496 | 2.3496 | 2.3496 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048228 | 0.048228 | 0.048228 | 0.0 | 1.93 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Other | | 0.1007 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275423 -198.17151 -198.17151 3.6722636e-06 -5.2850561e-05 6.8711082e-07 6.3180241e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275423 -198.17151 -198.17151 3.6722636e-06 -5.2850561e-05 6.8711082e-07 6.3180241e-05 -198.17151 0 275500 -198.17151 -198.17151 2.0350482e-07 2.2103577e-07 2.4429314e-07 1.4518555e-07 -198.17151 0 275591 -198.17151 -198.17151 4.1989308e-09 -1.6377138e-08 1.3316104e-08 1.5657826e-08 -198.17151 0 Loop time of 2.77735 on 1 procs for 168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511039 -198.171511039 -198.171511039 Force two-norm initial, final = 2.73077e-07 8.47039e-11 Force max component initial, final = 2.02746e-07 5.25544e-11 Final line search alpha, max atom move = 1 5.25544e-11 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5063 | 2.5063 | 2.5063 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049028 | 0.049028 | 0.049028 | 0.0 | 1.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.75 Other | | 0.2013 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275591 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275591 -198.17151 -198.17151 3.6758301e-06 -5.2858087e-05 6.9597886e-07 6.3189598e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275591 -198.17151 -198.17151 3.6758301e-06 -5.2858087e-05 6.9597886e-07 6.3189598e-05 -198.17151 0 275600 -198.17151 -198.17151 -2.5874388e-08 -2.1698516e-06 1.9746928e-06 1.1753559e-07 -198.17151 0 275700 -198.17151 -198.17151 -8.0102801e-10 7.9924337e-10 1.9629472e-09 -5.1652746e-09 -198.17151 0 275760 -198.17151 -198.17151 -3.6549465e-10 -3.0328864e-09 1.7781604e-09 1.58242e-10 -198.17151 0 Loop time of 2.803 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511031 -198.171511031 -198.171511031 Force two-norm initial, final = 2.73114e-07 1.89908e-11 Force max component initial, final = 2.02776e-07 9.73255e-12 Final line search alpha, max atom move = 1 9.73255e-12 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6007 | 2.6007 | 2.6007 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 0.89 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Other | | 0.177 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275760 -198.17151 -198.17151 3.6702853e-06 -5.2836274e-05 6.7925731e-07 6.3167872e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275760 -198.17151 -198.17151 3.6702853e-06 -5.2836274e-05 6.7925731e-07 6.3167872e-05 -198.17151 0 275797 -198.17151 -198.17151 5.5606341e-09 2.0439155e-07 -2.6558535e-07 7.7875697e-08 -198.17151 0 Loop time of 0.631903 on 1 procs for 37 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511024 -198.171511024 -198.171511024 Force two-norm initial, final = 2.73018e-07 3.66949e-09 Force max component initial, final = 2.02706e-07 1.45487e-09 Final line search alpha, max atom move = 0.5 7.27437e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60368 | 0.60368 | 0.60368 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Other | | 0.02625 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275797 -198.17151 -198.17151 3.6752006e-06 -5.2620384e-05 4.0665566e-07 6.323933e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275797 -198.17151 -198.17151 3.6752006e-06 -5.2620384e-05 4.0665566e-07 6.323933e-05 -198.17151 0 275800 -198.17151 -198.17151 -3.5904248e-05 1.3893671e-06 -0.00010473816 -4.3639559e-06 -198.17151 0 275864 -198.17151 -198.17151 1.5820503e-08 5.1914653e-09 2.2083312e-08 2.0186731e-08 -198.17151 0 Loop time of 1.10809 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511017 -198.171511017 -198.171511017 Force two-norm initial, final = 2.72778e-07 2.62309e-09 Force max component initial, final = 2.02935e-07 6.61376e-10 Final line search alpha, max atom move = 0.5 3.30688e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033793 | 0.0033793 | 0.0033793 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Other | | 0.06765 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275864 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275864 -198.17151 -198.17151 3.6844129e-06 -5.2811134e-05 6.8902654e-07 6.3175346e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275864 -198.17151 -198.17151 3.6844129e-06 -5.2811134e-05 6.8902654e-07 6.3175346e-05 -198.17151 0 275900 -198.17151 -198.17151 -3.592524e-06 -3.9138293e-06 -2.9777033e-06 -3.8860393e-06 -198.17151 0 275991 -198.17151 -198.17151 -1.8713783e-09 9.6403162e-10 -3.0059207e-09 -3.5722457e-09 -198.17151 0 Loop time of 2.09382 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171511009 -198.171511009 -198.171511009 Force two-norm initial, final = 2.73e-07 4.4514e-11 Force max component initial, final = 2.0273e-07 1.17838e-11 Final line search alpha, max atom move = 1 1.17838e-11 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006326 | 0.006326 | 0.006326 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Other | | 0.1176 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 275991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275991 -198.17151 -198.17151 3.665732e-06 -5.2806893e-05 6.5876781e-07 6.3145321e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275991 -198.17151 -198.17151 3.665732e-06 -5.2806893e-05 6.5876781e-07 6.3145321e-05 -198.17151 0 276000 -198.17151 -198.17151 8.2886158e-09 -3.8274721e-07 7.6089421e-07 -3.5328115e-07 -198.17151 0 276028 -198.17151 -198.17151 3.6662721e-09 -2.1374258e-07 2.7641887e-07 -5.1677479e-08 -198.17151 0 Loop time of 0.608478 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171511002 -198.171511002 -198.171511002 Force two-norm initial, final = 2.72906e-07 3.69157e-09 Force max component initial, final = 2.02634e-07 1.4595e-09 Final line search alpha, max atom move = 0.5 7.29748e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56033 | 0.56033 | 0.56033 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 3.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Other | | 0.02595 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276028 -198.17151 -198.17151 3.6702429e-06 -5.3013167e-05 9.3295115e-07 6.3090945e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276028 -198.17151 -198.17151 3.6702429e-06 -5.3013167e-05 9.3295115e-07 6.3090945e-05 -198.17151 0 276100 -198.17151 -198.17151 7.6763234e-09 1.5945232e-08 -7.9837422e-10 7.8821125e-09 -198.17151 0 276195 -198.17151 -198.17151 1.7101576e-10 6.6209845e-09 1.1043335e-09 -7.2122708e-09 -198.17151 0 Loop time of 2.71885 on 1 procs for 167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510994 -198.171510994 -198.171510994 Force two-norm initial, final = 2.73218e-07 3.23825e-11 Force max component initial, final = 2.02459e-07 2.31442e-11 Final line search alpha, max atom move = 1 2.31442e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4979 | 2.4979 | 2.4979 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040738 | 0.040738 | 0.040738 | 0.0 | 1.50 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Other | | 0.1798 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276195 -198.17151 -198.17151 3.6657293e-06 -5.2784408e-05 6.5242061e-07 6.3129175e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276195 -198.17151 -198.17151 3.6657293e-06 -5.2784408e-05 6.5242061e-07 6.3129175e-05 -198.17151 0 276200 -198.17151 -198.17151 9.4774325e-07 7.9180845e-07 7.1999647e-07 1.3314248e-06 -198.17151 0 276300 -198.17151 -198.17151 -3.307329e-07 3.0381894e-07 -6.8244776e-07 -6.1356987e-07 -198.17151 0 276400 -198.17151 -198.17151 -8.3126953e-09 3.1605303e-07 -1.7187575e-07 -1.6911537e-07 -198.17151 0 276500 -198.17151 -198.17151 4.6402264e-09 3.4782448e-08 -1.1221832e-08 -9.6399372e-09 -198.17151 0 276600 -198.17151 -198.17151 1.8510093e-08 5.3056966e-09 3.7503856e-09 4.6474196e-08 -198.17151 0 276700 -198.17151 -198.17151 2.703112e-09 4.2156628e-09 2.8172974e-09 1.0763759e-09 -198.17151 0 276725 -198.17151 -198.17151 -9.5414181e-10 -1.3901937e-09 -3.174542e-10 -1.1547775e-09 -198.17151 0 Loop time of 8.61466 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510987 -198.171510987 -198.171510987 Force two-norm initial, final = 2.72821e-07 8.02076e-12 Force max component initial, final = 2.02582e-07 4.46114e-12 Final line search alpha, max atom move = 1 4.46114e-12 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8987 | 7.8987 | 7.8987 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 1.20 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.6109 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276725 -198.17151 -198.17151 3.6635797e-06 -5.2783957e-05 6.4574325e-07 6.3128953e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276725 -198.17151 -198.17151 3.6635797e-06 -5.2783957e-05 6.4574325e-07 6.3128953e-05 -198.17151 0 276800 -198.17151 -198.17151 -9.9355183e-07 -4.499479e-07 5.0048522e-06 -7.5355598e-06 -198.17151 0 276900 -198.17151 -198.17151 -1.252666e-09 1.7764715e-09 -4.0528685e-09 -1.481601e-09 -198.17151 0 276911 -198.17151 -198.17151 6.6749725e-10 -9.9202782e-11 1.833332e-10 1.9183613e-09 -198.17151 0 Loop time of 3.03594 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510979 -198.171510979 -198.171510979 Force two-norm initial, final = 2.72819e-07 1.06221e-11 Force max component initial, final = 2.02581e-07 6.15604e-12 Final line search alpha, max atom move = 1 6.15604e-12 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8224 | 2.8224 | 2.8224 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.84 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Other | | 0.1875 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276911 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276911 -198.17151 -198.17151 3.6642318e-06 -5.2774109e-05 6.4101794e-07 6.3125786e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276911 -198.17151 -198.17151 3.6642318e-06 -5.2774109e-05 6.4101794e-07 6.3125786e-05 -198.17151 0 276983 -198.17151 -198.17151 -1.6051007e-06 -1.3409414e-06 -1.295035e-06 -2.1793257e-06 -198.17151 0 Loop time of 1.15858 on 1 procs for 72 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 = -198.171510972 -198.171510972 -198.171510972 Force two-norm initial, final = 2.72792e-07 9.96703e-09 Force max component initial, final = 2.02571e-07 6.99347e-09 Final line search alpha, max atom move = 1 6.99347e-09 Iterations, force evaluations = 72 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035567 | 0.0035567 | 0.0035567 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Other | | 0.04746 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 276983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276983 -198.17151 -198.17151 2.0574261e-06 -5.4106544e-05 -6.5943415e-07 6.0938256e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276983 -198.17151 -198.17151 2.0574261e-06 -5.4106544e-05 -6.5943415e-07 6.0938256e-05 -198.17151 0 277000 -198.17151 -198.17151 3.3864194e-08 -5.5944817e-07 4.7194154e-07 1.8909921e-07 -198.17151 0 277100 -198.17151 -198.17151 2.8085409e-08 1.5288381e-08 3.7531747e-08 3.1436099e-08 -198.17151 0 277113 -198.17151 -198.17151 -1.0843395e-08 -6.6721438e-09 -1.3662036e-08 -1.2196006e-08 -198.17151 0 Loop time of 2.12089 on 1 procs for 130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510965 -198.171510965 -198.171510965 Force two-norm initial, final = 2.70374e-07 6.59756e-11 Force max component initial, final = 1.95551e-07 4.38416e-11 Final line search alpha, max atom move = 1 4.38416e-11 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9883 | 1.9883 | 1.9883 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 1.07 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Other | | 0.1096 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277113 -198.17151 -198.17151 3.6506737e-06 -5.2763805e-05 6.1673034e-07 6.3099095e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277113 -198.17151 -198.17151 3.6506737e-06 -5.2763805e-05 6.1673034e-07 6.3099095e-05 -198.17151 0 277200 -198.17151 -198.17151 -1.3359644e-09 -8.6124053e-09 -9.3032194e-09 1.3907732e-08 -198.17151 0 277300 -198.17151 -198.17151 -1.6977984e-09 -1.7994184e-10 -1.1585239e-09 -3.7549295e-09 -198.17151 0 277323 -198.17151 -198.17151 4.6193952e-10 -4.5019761e-11 5.2110724e-10 9.0973109e-10 -198.17151 0 Loop time of 3.41448 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510957 -198.171510957 -198.171510957 Force two-norm initial, final = 2.72707e-07 1.36809e-11 Force max component initial, final = 2.02485e-07 3.9634e-12 Final line search alpha, max atom move = 1 3.9634e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1556 | 3.1556 | 3.1556 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 0.90 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.2277 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277323 -198.17151 -198.17151 3.6609603e-06 -5.2748731e-05 6.2567258e-07 6.3105939e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277323 -198.17151 -198.17151 3.6609603e-06 -5.2748731e-05 6.2567258e-07 6.3105939e-05 -198.17151 0 277339 -198.17151 -198.17151 -3.9007628e-07 -4.4800118e-07 -4.4634558e-07 -2.7588207e-07 -198.17151 0 Loop time of 0.258056 on 1 procs for 16 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 = -198.17151095 -198.17151095 -198.17151095 Force two-norm initial, final = 2.72694e-07 8.23033e-09 Force max component initial, final = 2.02507e-07 3.06776e-09 Final line search alpha, max atom move = 1 3.06776e-09 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23849 | 0.23849 | 0.23849 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 6.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.01 Other | | 0.00243 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277339 -198.17151 -198.17151 3.2694261e-06 -5.3188193e-05 1.7362311e-07 6.2822848e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277339 -198.17151 -198.17151 3.2694261e-06 -5.3188193e-05 1.7362311e-07 6.2822848e-05 -198.17151 0 277400 -198.17151 -198.17151 6.457947e-08 2.4177955e-07 2.0736855e-07 -2.5540969e-07 -198.17151 0 277416 -198.17151 -198.17151 2.8780324e-07 1.2762003e-08 5.6937763e-07 2.8127011e-07 -198.17151 0 Loop time of 1.2735 on 1 procs for 77 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510942 -198.171510942 -198.171510942 Force two-norm initial, final = 2.73011e-07 3.5834e-09 Force max component initial, final = 2.01599e-07 1.82714e-09 Final line search alpha, max atom move = 0.5 9.13569e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064965 | 0.064965 | 0.064965 | 0.0 | 5.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Other | | 0.05273 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277416 -198.17151 -198.17151 3.9462795e-06 -5.2718983e-05 1.184059e-06 6.3373763e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277416 -198.17151 -198.17151 3.9462795e-06 -5.2718983e-05 1.184059e-06 6.3373763e-05 -198.17151 0 277500 -198.17151 -198.17151 4.935237e-07 2.7338461e-07 3.7006325e-07 8.3712325e-07 -198.17151 0 277600 -198.17151 -198.17151 3.1152891e-09 4.3303421e-09 4.8690894e-09 1.4643574e-10 -198.17151 0 277618 -198.17151 -198.17151 4.4526839e-09 1.779301e-08 -8.9987428e-09 4.5637844e-09 -198.17151 0 Loop time of 3.29844 on 1 procs for 202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510935 -198.171510935 -198.171510935 Force two-norm initial, final = 2.73053e-07 6.61324e-11 Force max component initial, final = 2.03367e-07 5.70979e-11 Final line search alpha, max atom move = 1 5.70979e-11 Iterations, force evaluations = 202 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.041 | 3.041 | 3.041 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087369 | 0.087369 | 0.087369 | 0.0 | 2.65 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.01 Other | | 0.1696 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277618 -198.17151 -198.17151 3.6619133e-06 -5.2705487e-05 6.0045423e-07 6.3090773e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277618 -198.17151 -198.17151 3.6619133e-06 -5.2705487e-05 6.0045423e-07 6.3090773e-05 -198.17151 0 277700 -198.17151 -198.17151 9.1565978e-09 1.98419e-07 -1.9178975e-07 2.0840543e-08 -198.17151 0 277800 -198.17151 -198.17151 -6.3985258e-09 -2.472533e-08 -1.1243543e-08 1.6773295e-08 -198.17151 0 277868 -198.17151 -198.17151 -3.3546196e-10 1.9709702e-10 -4.0394637e-10 -7.9953654e-10 -198.17151 0 Loop time of 4.10174 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510928 -198.171510928 -198.171510928 Force two-norm initial, final = 2.7257e-07 4.10727e-12 Force max component initial, final = 2.02459e-07 2.56572e-12 Final line search alpha, max atom move = 1 2.56572e-12 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7771 | 3.7771 | 3.7771 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 3.09 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.01 Other | | 0.1975 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277868 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277868 -198.17151 -198.17151 3.6561293e-06 -5.271465e-05 6.0387289e-07 6.3079165e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277868 -198.17151 -198.17151 3.6561293e-06 -5.271465e-05 6.0387289e-07 6.3079165e-05 -198.17151 0 277900 -198.17151 -198.17151 -2.8881364e-09 5.3201872e-08 -1.2747528e-09 -6.0591528e-08 -198.17151 0 277944 -198.17151 -198.17151 5.5285601e-10 -4.2611451e-08 -2.4437812e-08 6.8707831e-08 -198.17151 0 Loop time of 1.25214 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151092 -198.17151092 -198.17151092 Force two-norm initial, final = 2.7256e-07 1.62338e-09 Force max component initial, final = 2.02422e-07 5.31313e-10 Final line search alpha, max atom move = 0.5 2.65656e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037746 | 0.0037746 | 0.0037746 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Other | | 0.06867 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 277944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277944 -198.17151 -198.17151 3.6559951e-06 -5.2748991e-05 5.745786e-07 6.3142397e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277944 -198.17151 -198.17151 3.6559951e-06 -5.2748991e-05 5.745786e-07 6.3142397e-05 -198.17151 0 278000 -198.17151 -198.17151 8.588132e-08 1.8433978e-06 1.9963009e-06 -3.5820547e-06 -198.17151 0 278062 -198.17151 -198.17151 -2.3681434e-09 -6.9134638e-11 -5.6202953e-09 -1.4150003e-09 -198.17151 0 Loop time of 1.95549 on 1 procs for 118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510913 -198.171510913 -198.171510913 Force two-norm initial, final = 2.7285e-07 3.4282e-11 Force max component initial, final = 2.02624e-07 1.80356e-11 Final line search alpha, max atom move = 1 1.80356e-11 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8168 | 1.8168 | 1.8168 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042573 | 0.042573 | 0.042573 | 0.0 | 2.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Other | | 0.09584 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 278062 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278062 -198.17151 -198.17151 3.652053e-06 -5.2698048e-05 5.8816338e-07 6.3066044e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278062 -198.17151 -198.17151 3.652053e-06 -5.2698048e-05 5.8816338e-07 6.3066044e-05 -198.17151 0 278100 -198.17151 -198.17151 6.65477e-07 7.0672914e-07 6.4578075e-07 6.4392111e-07 -198.17151 0 278200 -198.17151 -198.17151 2.6019022e-07 1.4505846e-07 2.0599415e-07 4.2951805e-07 -198.17151 0 278300 -198.17151 -198.17151 1.8989664e-09 -7.7465091e-08 -4.9305246e-08 1.3246724e-07 -198.17151 0 278400 -198.17151 -198.17151 -8.1945831e-11 3.8362102e-09 2.4203407e-09 -6.5023884e-09 -198.17151 0 278462 -198.17151 -198.17151 1.2950303e-09 2.5796008e-09 -1.2118461e-09 2.5173362e-09 -198.17151 0 Loop time of 6.59425 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 = -198.171510905 -198.171510905 -198.171510905 Force two-norm initial, final = 2.72496e-07 1.23343e-11 Force max component initial, final = 2.02379e-07 8.27796e-12 Final line search alpha, max atom move = 1 8.27796e-12 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0464 | 6.0464 | 6.0464 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 2.65 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.01 Other | | 0.3718 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 278462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278462 -198.17151 -198.17151 3.6547051e-06 -5.2686907e-05 5.8731861e-07 6.3063703e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278462 -198.17151 -198.17151 3.6547051e-06 -5.2686907e-05 5.8731861e-07 6.3063703e-05 -198.17151 0 278500 -198.17151 -198.17151 4.5087136e-07 4.7804889e-07 4.9161093e-07 3.8295426e-07 -198.17151 0 278600 -198.17151 -198.17151 -1.8241289e-08 -2.6948765e-08 -1.3860317e-09 -2.6389071e-08 -198.17151 0 278700 -198.17151 -198.17151 -6.5051507e-10 -2.6192703e-10 -6.4166781e-12 -1.6832015e-09 -198.17151 0 278780 -198.17151 -198.17151 -8.8354452e-10 -8.8904507e-10 -6.5733326e-10 -1.1042552e-09 -198.17151 0 Loop time of 5.22281 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510898 -198.171510898 -198.171510898 Force two-norm initial, final = 2.72467e-07 5.09004e-12 Force max component initial, final = 2.02372e-07 3.54356e-12 Final line search alpha, max atom move = 1 3.54356e-12 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.901 | 4.901 | 4.901 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 2.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.01 Other | | 0.2076 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 278780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278780 -198.17151 -198.17151 3.6515088e-06 -5.2681941e-05 5.8267443e-07 6.3053793e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278780 -198.17151 -198.17151 3.6515088e-06 -5.2681941e-05 5.8267443e-07 6.3053793e-05 -198.17151 0 278800 -198.17151 -198.17151 3.6627548e-07 4.1456825e-07 3.5244134e-07 3.3181685e-07 -198.17151 0 278900 -198.17151 -198.17151 -3.2877056e-08 -6.3897944e-08 -1.2826522e-07 9.3531994e-08 -198.17151 0 279000 -198.17151 -198.17151 -1.8486179e-09 -2.1029537e-09 -1.7095209e-09 -1.733379e-09 -198.17151 0 279100 -198.17151 -198.17151 -4.5642742e-09 -2.0242492e-09 -9.4766854e-09 -2.1918879e-09 -198.17151 0 279154 -198.17151 -198.17151 2.8444571e-10 3.3555358e-10 -4.2944172e-11 5.6072772e-10 -198.17151 0 Loop time of 6.17027 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510891 -198.171510891 -198.171510891 Force two-norm initial, final = 2.72433e-07 2.34495e-12 Force max component initial, final = 2.0234e-07 1.79938e-12 Final line search alpha, max atom move = 1 1.79938e-12 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6159 | 5.6159 | 5.6159 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.021207 | 0.021207 | 0.021207 | 0.0 | 0.34 Other | | 0.3595 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 279154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279154 -198.17151 -198.17151 3.6516931e-06 -5.2672248e-05 5.7811115e-07 6.3049216e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279154 -198.17151 -198.17151 3.6516931e-06 -5.2672248e-05 5.7811115e-07 6.3049216e-05 -198.17151 0 279200 -198.17151 -198.17151 1.7956261e-08 -7.2886025e-09 3.6884696e-08 2.4272691e-08 -198.17151 0 279300 -198.17151 -198.17151 -3.6448131e-08 1.2856921e-08 -2.9007762e-08 -9.3193551e-08 -198.17151 0 279400 -198.17151 -198.17151 5.9764574e-10 1.375099e-12 1.5896717e-09 2.0189041e-10 -198.17151 0 279409 -198.17151 -198.17151 -5.5196677e-10 -8.7733149e-10 1.3942522e-09 -2.1728211e-09 -198.17151 0 Loop time of 4.21748 on 1 procs for 255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510883 -198.171510883 -198.171510883 Force two-norm initial, final = 2.72403e-07 1.01096e-11 Force max component initial, final = 2.02325e-07 6.9726e-12 Final line search alpha, max atom move = 1 6.9726e-12 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8588 | 3.8588 | 3.8588 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069774 | 0.069774 | 0.069774 | 0.0 | 1.65 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Other | | 0.2883 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 279409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279409 -198.17151 -198.17151 3.649804e-06 -5.2665044e-05 5.7423479e-07 6.3040221e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279409 -198.17151 -198.17151 3.649804e-06 -5.2665044e-05 5.7423479e-07 6.3040221e-05 -198.17151 0 279442 -198.17151 -198.17151 2.3559201e-08 -1.2952662e-07 -1.143003e-07 3.1450453e-07 -198.17151 0 Loop time of 0.563474 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510876 -198.171510876 -198.171510876 Force two-norm initial, final = 2.72367e-07 3.76995e-09 Force max component initial, final = 2.02297e-07 1.28331e-09 Final line search alpha, max atom move = 1 1.28331e-09 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54032 | 0.54032 | 0.54032 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Other | | 0.02142 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 279442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279442 -198.17151 -198.17151 3.6729149e-06 -5.2785217e-05 4.5334777e-07 6.3350614e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279442 -198.17151 -198.17151 3.6729149e-06 -5.2785217e-05 4.5334777e-07 6.3350614e-05 -198.17151 0 279500 -198.17151 -198.17151 1.3211939e-07 7.3070784e-07 -5.2500177e-07 1.9065209e-07 -198.17151 0 279600 -198.17151 -198.17151 -1.9296532e-09 -9.1043513e-10 1.7990246e-09 -6.6775491e-09 -198.17151 0 279699 -198.17151 -198.17151 -4.3855296e-10 1.42546e-10 -1.2354419e-09 -2.2276299e-10 -198.17151 0 Loop time of 4.19803 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510869 -198.171510869 -198.171510869 Force two-norm initial, final = 2.73371e-07 4.24078e-12 Force max component initial, final = 2.03293e-07 3.96454e-12 Final line search alpha, max atom move = 1 3.96454e-12 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8718 | 3.8718 | 3.8718 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 2.73 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.01 Other | | 0.211 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 279699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279699 -198.17151 -198.17151 3.6479203e-06 -5.2647069e-05 5.611821e-07 6.3029648e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279699 -198.17151 -198.17151 3.6479203e-06 -5.2647069e-05 5.611821e-07 6.3029648e-05 -198.17151 0 279700 -198.17151 -198.17151 -3.3527463e-06 -3.7994693e-06 4.135251e-06 -1.0394021e-05 -198.17151 0 279800 -198.17151 -198.17151 2.6258221e-07 4.3254727e-07 -1.2305475e-07 4.7825411e-07 -198.17151 0 279900 -198.17151 -198.17151 6.8747611e-09 2.9560137e-08 -9.3765354e-09 4.4068138e-10 -198.17151 0 280000 -198.17151 -198.17151 1.1056771e-08 1.3335281e-08 4.4455621e-09 1.5389469e-08 -198.17151 0 280100 -198.17151 -198.17151 -1.2135189e-09 3.290015e-09 -4.166402e-09 -2.7641695e-09 -198.17151 0 280167 -198.17151 -198.17151 -5.3193724e-10 -5.27508e-10 -1.0726404e-09 4.3367311e-12 -198.17151 0 Loop time of 7.61464 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510861 -198.171510861 -198.171510861 Force two-norm initial, final = 2.72305e-07 4.02497e-12 Force max component initial, final = 2.02263e-07 3.44211e-12 Final line search alpha, max atom move = 1 3.44211e-12 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9156 | 6.9156 | 6.9156 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084296 | 0.084296 | 0.084296 | 0.0 | 1.11 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.6136 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280167 -198.17151 -198.17151 3.6468042e-06 -5.2639301e-05 5.5611244e-07 6.3023602e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280167 -198.17151 -198.17151 3.6468042e-06 -5.2639301e-05 5.5611244e-07 6.3023602e-05 -198.17151 0 280200 -198.17151 -198.17151 5.1681347e-06 5.0283651e-06 5.3312981e-06 5.144741e-06 -198.17151 0 280300 -198.17151 -198.17151 2.5851804e-09 3.3125848e-09 3.5326597e-10 4.0896903e-09 -198.17151 0 280334 -198.17151 -198.17151 1.0561443e-08 1.482669e-08 6.1422453e-09 1.0715395e-08 -198.17151 0 Loop time of 2.76035 on 1 procs for 167 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 = -198.171510854 -198.171510854 -198.171510854 Force two-norm initial, final = 2.72275e-07 6.93206e-11 Force max component initial, final = 2.02243e-07 4.7579e-11 Final line search alpha, max atom move = 1 4.7579e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5911 | 2.5911 | 2.5911 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069593 | 0.069593 | 0.069593 | 0.0 | 2.52 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Other | | 0.09924 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280334 -198.17151 -198.17151 3.6569104e-06 -5.2615405e-05 5.5811424e-07 6.3028022e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280334 -198.17151 -198.17151 3.6569104e-06 -5.2615405e-05 5.5811424e-07 6.3028022e-05 -198.17151 0 280400 -198.17151 -198.17151 -1.7148399e-07 -7.4683228e-07 -1.2435303e-06 1.4759107e-06 -198.17151 0 280500 -198.17151 -198.17151 -3.3586604e-09 -8.7732612e-10 -3.8498155e-09 -5.3488395e-09 -198.17151 0 280581 -198.17151 -198.17151 1.8954725e-09 2.5525374e-10 2.0667996e-09 3.3643641e-09 -198.17151 0 Loop time of 4.05549 on 1 procs for 247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510846 -198.171510846 -198.171510846 Force two-norm initial, final = 2.72238e-07 1.38732e-11 Force max component initial, final = 2.02257e-07 1.07963e-11 Final line search alpha, max atom move = 1 1.07963e-11 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7564 | 3.7564 | 3.7564 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089472 | 0.089472 | 0.089472 | 0.0 | 2.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.01 Other | | 0.2091 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280581 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280581 -198.17151 -198.17151 3.6471806e-06 -5.2621645e-05 5.4880619e-07 6.3014381e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280581 -198.17151 -198.17151 3.6471806e-06 -5.2621645e-05 5.4880619e-07 6.3014381e-05 -198.17151 0 280600 -198.17151 -198.17151 -1.0170504e-07 7.6392515e-06 -5.7231884e-06 -2.2211782e-06 -198.17151 0 280685 -198.17151 -198.17151 2.8280724e-10 -1.1694444e-09 9.712045e-10 1.0466616e-09 -198.17151 0 Loop time of 1.71645 on 1 procs for 104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510839 -198.171510839 -198.171510839 Force two-norm initial, final = 2.72217e-07 2.11357e-11 Force max component initial, final = 2.02214e-07 6.03757e-12 Final line search alpha, max atom move = 1 6.03757e-12 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07842 | 0.07842 | 0.07842 | 0.0 | 4.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Other | | 0.0363 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280685 -198.17151 -198.17151 3.6445847e-06 -5.2614544e-05 5.4247481e-07 6.3005823e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280685 -198.17151 -198.17151 3.6445847e-06 -5.2614544e-05 5.4247481e-07 6.3005823e-05 -198.17151 0 280699 -198.17151 -198.17151 -5.9214109e-09 4.1393657e-06 -2.1278683e-05 1.7121553e-05 -198.17151 0 Loop time of 0.236023 on 1 procs for 14 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510832 -198.171510832 -198.171510832 Force two-norm initial, final = 2.72183e-07 8.89277e-08 Force max component initial, final = 2.02186e-07 6.82835e-08 Final line search alpha, max atom move = 1 6.82835e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21265 | 0.21265 | 0.21265 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.01 Other | | 0.02261 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280699 -198.17151 -198.17151 3.6373591e-06 -4.8465524e-05 -2.07424e-05 8.0120001e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280699 -198.17151 -198.17151 3.6373591e-06 -4.8465524e-05 -2.07424e-05 8.0120001e-05 -198.17151 0 280700 -198.17151 -198.17151 -2.9717659e-06 -2.9320938e-06 1.1884548e-06 -7.1716586e-06 -198.17151 0 280753 -198.17151 -198.17151 7.8636057e-06 1.3543085e-05 1.6497735e-06 8.3979587e-06 -198.17151 0 Loop time of 0.888374 on 1 procs for 54 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510824 -198.171510824 -198.171510824 Force two-norm initial, final = 3.15369e-07 5.15847e-08 Force max component initial, final = 2.57106e-07 4.34599e-08 Final line search alpha, max atom move = 1 4.34599e-08 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82021 | 0.82021 | 0.82021 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 2.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Other | | 0.045 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280753 -198.17151 -198.17151 1.1505884e-05 -3.9053405e-05 2.1808332e-06 7.1390225e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280753 -198.17151 -198.17151 1.1505884e-05 -3.9053405e-05 2.1808332e-06 7.1390225e-05 -198.17151 0 280788 -198.17151 -198.17151 2.2912149e-08 -9.5322534e-06 -8.9454324e-06 1.8546422e-05 -198.17151 0 Loop time of 0.56302 on 1 procs for 35 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510817 -198.171510817 -198.171510817 Force two-norm initial, final = 2.70078e-07 7.29583e-08 Force max component initial, final = 2.29092e-07 5.95156e-08 Final line search alpha, max atom move = 1 5.95156e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53944 | 0.53944 | 0.53944 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.02172 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 280788 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280788 -198.17151 -198.17151 3.6641543e-06 -6.2120289e-05 -8.4196264e-06 8.1532378e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280788 -198.17151 -198.17151 3.6641543e-06 -6.2120289e-05 -8.4196264e-06 8.1532378e-05 -198.17151 0 280800 -198.17151 -198.17151 1.6370256e-08 1.9528737e-06 -6.4166679e-07 -1.2620961e-06 -198.17151 0 280900 -198.17151 -198.17151 -3.6332503e-08 2.0062852e-08 -1.047115e-07 -2.4348861e-08 -198.17151 0 281000 -198.17151 -198.17151 -3.8650243e-09 3.6435892e-08 5.9386037e-09 -5.3969569e-08 -198.17151 0 281100 -198.17151 -198.17151 2.5485506e-11 -3.0611142e-10 -2.6308921e-11 4.0887686e-10 -198.17151 0 281178 -198.17151 -198.17151 -5.8904609e-10 -5.6316513e-10 -4.6086344e-10 -7.431097e-10 -198.17151 0 Loop time of 6.36348 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151081 -198.17151081 -198.17151081 Force two-norm initial, final = 3.37101e-07 3.39655e-12 Force max component initial, final = 2.61638e-07 2.38464e-12 Final line search alpha, max atom move = 1 2.38464e-12 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9369 | 5.9369 | 5.9369 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060108 | 0.060108 | 0.060108 | 0.0 | 0.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.3655 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281178 -198.17151 -198.17151 3.6396344e-06 -5.2580177e-05 5.2014085e-07 6.297894e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281178 -198.17151 -198.17151 3.6396344e-06 -5.2580177e-05 5.2014085e-07 6.297894e-05 -198.17151 0 281200 -198.17151 -198.17151 -7.8785016e-09 6.12185e-08 6.3745041e-08 -1.4859905e-07 -198.17151 0 281221 -198.17151 -198.17151 -6.1293792e-07 -8.9479504e-07 -3.4753728e-07 -5.9648143e-07 -198.17151 0 Loop time of 0.708473 on 1 procs for 43 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510802 -198.171510802 -198.171510802 Force two-norm initial, final = 2.72048e-07 5.66752e-09 Force max component initial, final = 2.021e-07 2.8714e-09 Final line search alpha, max atom move = 1 2.8714e-09 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67925 | 0.67925 | 0.67925 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Other | | 0.02697 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281221 -198.17151 -198.17151 3.0262875e-06 -5.3465874e-05 1.678238e-07 6.2376913e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281221 -198.17151 -198.17151 3.0262875e-06 -5.3465874e-05 1.678238e-07 6.2376913e-05 -198.17151 0 281300 -198.17151 -198.17151 -2.9581797e-10 6.7572355e-07 -6.9387718e-07 1.7266174e-08 -198.17151 0 281400 -198.17151 -198.17151 3.734569e-10 1.6695702e-10 5.1612904e-11 9.0180079e-10 -198.17151 0 281410 -198.17151 -198.17151 1.1992645e-09 1.6206404e-09 1.4219267e-09 5.5522632e-10 -198.17151 0 Loop time of 3.09243 on 1 procs for 189 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510795 -198.171510795 -198.171510795 Force two-norm initial, final = 2.7242e-07 8.14262e-12 Force max component initial, final = 2.00168e-07 5.20065e-12 Final line search alpha, max atom move = 1 5.20065e-12 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8784 | 2.8784 | 2.8784 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029745 | 0.029745 | 0.029745 | 0.0 | 0.96 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Other | | 0.1838 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281410 -198.17151 -198.17151 3.6394114e-06 -5.2561049e-05 5.1153297e-07 6.296775e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281410 -198.17151 -198.17151 3.6394114e-06 -5.2561049e-05 5.1153297e-07 6.296775e-05 -198.17151 0 281500 -198.17151 -198.17151 3.3098287e-09 -9.2819678e-10 6.9601745e-09 3.8975085e-09 -198.17151 0 281505 -198.17151 -198.17151 -4.1287968e-09 -4.2563466e-09 -2.9711122e-09 -5.1589317e-09 -198.17151 0 Loop time of 1.60056 on 1 procs for 95 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510788 -198.171510788 -198.171510788 Force two-norm initial, final = 2.71983e-07 2.95391e-11 Force max component initial, final = 2.02064e-07 1.65551e-11 Final line search alpha, max atom move = 1 1.65551e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5032 | 1.5032 | 1.5032 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 1.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Other | | 0.07194 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281505 -198.17151 -198.17151 3.6330621e-06 -5.2558442e-05 5.0192961e-07 6.2955699e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281505 -198.17151 -198.17151 3.6330621e-06 -5.2558442e-05 5.0192961e-07 6.2955699e-05 -198.17151 0 281600 -198.17151 -198.17151 9.7428346e-08 6.5425313e-08 8.0810241e-08 1.4604948e-07 -198.17151 0 281681 -198.17151 -198.17151 3.8730597e-10 2.8352885e-09 -4.3393177e-10 -1.2394388e-09 -198.17151 0 Loop time of 2.92049 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151078 -198.17151078 -198.17151078 Force two-norm initial, final = 2.71948e-07 1.4027e-11 Force max component initial, final = 2.02025e-07 9.09846e-12 Final line search alpha, max atom move = 1 9.09846e-12 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7616 | 2.7616 | 2.7616 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 1.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Other | | 0.1291 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281681 -198.17151 -198.17151 3.6365793e-06 -5.2542869e-05 4.9923682e-07 6.295337e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281681 -198.17151 -198.17151 3.6365793e-06 -5.2542869e-05 4.9923682e-07 6.295337e-05 -198.17151 0 281700 -198.17151 -198.17151 1.6331438e-05 2.1789221e-05 6.1060318e-06 2.1099062e-05 -198.17151 0 281717 -198.17151 -198.17151 8.2426068e-10 -1.4968431e-07 -1.2052337e-07 2.7268046e-07 -198.17151 0 Loop time of 0.587218 on 1 procs for 36 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 = -198.171510773 -198.171510773 -198.171510773 Force two-norm initial, final = 2.71912e-07 3.6529e-09 Force max component initial, final = 2.02018e-07 1.45081e-09 Final line search alpha, max atom move = 0.5 7.25406e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53901 | 0.53901 | 0.53901 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 3.78 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Other | | 0.02593 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 281717 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281717 -198.17151 -198.17151 3.6360095e-06 -5.268694e-05 3.7392709e-07 6.3221041e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281717 -198.17151 -198.17151 3.6360095e-06 -5.268694e-05 3.7392709e-07 6.3221041e-05 -198.17151 0 281800 -198.17151 -198.17151 -1.314603e-07 -2.4341886e-07 -5.2658969e-09 -1.4569615e-07 -198.17151 0 281900 -198.17151 -198.17151 1.4749292e-10 9.2107802e-10 -3.8315785e-10 -9.5441397e-11 -198.17151 0 282000 -198.17151 -198.17151 -7.5805723e-10 -1.1894413e-09 -4.3006339e-10 -6.5466705e-10 -198.17151 0 282015 -198.17151 -198.17151 5.2147188e-11 -1.4231082e-10 3.1199002e-11 2.6755338e-10 -198.17151 0 Loop time of 4.82524 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510766 -198.171510766 -198.171510766 Force two-norm initial, final = 2.72852e-07 1.40628e-12 Force max component initial, final = 2.02877e-07 8.58581e-13 Final line search alpha, max atom move = 1 8.58581e-13 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5166 | 4.5166 | 4.5166 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 2.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.01 Other | | 0.2039 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282015 -198.17151 -198.17151 3.6342164e-06 -5.2528953e-05 4.8922235e-07 6.294238e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282015 -198.17151 -198.17151 3.6342164e-06 -5.2528953e-05 4.8922235e-07 6.294238e-05 -198.17151 0 282045 -198.17151 -198.17151 1.6700951e-07 1.1294323e-05 -1.0683387e-05 -1.0990656e-07 -198.17151 0 Loop time of 0.496288 on 1 procs for 30 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510758 -198.171510758 -198.171510758 Force two-norm initial, final = 2.71857e-07 4.99769e-08 Force max component initial, final = 2.01983e-07 3.62436e-08 Final line search alpha, max atom move = 1 3.62436e-08 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4901 | 0.4901 | 0.4901 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Other | | 0.004635 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282045 -198.17151 -198.17151 3.8001442e-06 -4.1226014e-05 -1.0199453e-05 6.2825899e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282045 -198.17151 -198.17151 3.8001442e-06 -4.1226014e-05 -1.0199453e-05 6.2825899e-05 -198.17151 0 282100 -198.17151 -198.17151 1.7830198e-08 -8.9117587e-07 -1.223824e-07 1.0670489e-06 -198.17151 0 282200 -198.17151 -198.17151 -1.3911114e-09 -7.173883e-08 1.0328655e-07 -3.5721051e-08 -198.17151 0 282291 -198.17151 -198.17151 1.6221033e-09 3.0741923e-09 2.0917695e-09 -2.9965177e-10 -198.17151 0 Loop time of 4.02204 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510751 -198.171510751 -198.171510751 Force two-norm initial, final = 2.52813e-07 1.24547e-11 Force max component initial, final = 2.01609e-07 9.86511e-12 Final line search alpha, max atom move = 1 9.86511e-12 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7719 | 3.7719 | 3.7719 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 0.30 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.01 Other | | 0.2373 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282291 -198.17151 -198.17151 3.6337517e-06 -5.2508844e-05 4.8086367e-07 6.2929236e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282291 -198.17151 -198.17151 3.6337517e-06 -5.2508844e-05 4.8086367e-07 6.2929236e-05 -198.17151 0 282300 -198.17151 -198.17151 1.4673297e-08 -1.3240584e-06 4.1637239e-07 9.5170589e-07 -198.17151 0 282400 -198.17151 -198.17151 1.4176542e-08 1.1346842e-08 1.9984063e-08 1.1198722e-08 -198.17151 0 282499 -198.17151 -198.17151 -1.4236419e-10 3.6147196e-11 -2.0837716e-11 -4.4240205e-10 -198.17151 0 Loop time of 3.39026 on 1 procs for 208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510744 -198.171510744 -198.171510744 Force two-norm initial, final = 2.71785e-07 2.83343e-12 Force max component initial, final = 2.0194e-07 1.41967e-12 Final line search alpha, max atom move = 1 1.41967e-12 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1558 | 3.1558 | 3.1558 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 0.90 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Other | | 0.2033 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282499 -198.17151 -198.17151 3.6309658e-06 -5.2503413e-05 4.7348843e-07 6.2922822e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282499 -198.17151 -198.17151 3.6309658e-06 -5.2503413e-05 4.7348843e-07 6.2922822e-05 -198.17151 0 282500 -198.17151 -198.17151 -3.3373855e-06 -3.7687933e-06 4.1251202e-06 -1.0368483e-05 -198.17151 0 282600 -198.17151 -198.17151 -3.1253186e-10 -2.3283014e-10 -2.0340221e-10 -5.0136325e-10 -198.17151 0 282671 -198.17151 -198.17151 8.952998e-11 2.2206261e-11 -1.0239115e-11 2.566228e-10 -198.17151 0 Loop time of 2.8195 on 1 procs for 172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510736 -198.171510736 -198.171510736 Force two-norm initial, final = 2.71759e-07 2.43116e-12 Force max component initial, final = 2.0192e-07 8.23504e-13 Final line search alpha, max atom move = 1 8.23504e-13 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6009 | 2.6009 | 2.6009 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 1.02 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Other | | 0.1894 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282671 -198.17151 -198.17151 3.6301734e-06 -5.2494977e-05 4.6822422e-07 6.2917273e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282671 -198.17151 -198.17151 3.6301734e-06 -5.2494977e-05 4.6822422e-07 6.2917273e-05 -198.17151 0 282700 -198.17151 -198.17151 2.0352481e-07 3.5009128e-06 5.006862e-06 -7.8972004e-06 -198.17151 0 282800 -198.17151 -198.17151 2.720086e-10 -9.4191324e-10 8.2363388e-10 9.3430515e-10 -198.17151 0 282823 -198.17151 -198.17151 -9.0576201e-10 6.3029695e-10 -1.7009424e-09 -1.6466405e-09 -198.17151 0 Loop time of 2.47615 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510729 -198.171510729 -198.171510729 Force two-norm initial, final = 2.71728e-07 9.07989e-12 Force max component initial, final = 2.01902e-07 5.45834e-12 Final line search alpha, max atom move = 1 5.45834e-12 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3351 | 2.3351 | 2.3351 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027962 | 0.027962 | 0.027962 | 0.0 | 1.13 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Other | | 0.1127 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282823 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282823 -198.17151 -198.17151 3.6282011e-06 -5.2485867e-05 4.6135419e-07 6.2909117e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282823 -198.17151 -198.17151 3.6282011e-06 -5.2485867e-05 4.6135419e-07 6.2909117e-05 -198.17151 0 282840 -198.17151 -198.17151 4.4441184e-09 -1.1292999e-07 6.0616651e-08 6.5645689e-08 -198.17151 0 Loop time of 0.280942 on 1 procs for 17 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 = -198.171510722 -198.171510722 -198.171510722 Force two-norm initial, final = 2.7169e-07 6.95474e-09 Force max component initial, final = 2.01876e-07 2.55177e-09 Final line search alpha, max atom move = 1 2.55177e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26109 | 0.26109 | 0.26109 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.01 Other | | 0.01893 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282840 -198.17151 -198.17151 3.6325258e-06 -5.2590993e-05 5.1845413e-07 6.2970116e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282840 -198.17151 -198.17151 3.6325258e-06 -5.2590993e-05 5.1845413e-07 6.2970116e-05 -198.17151 0 282900 -198.17151 -198.17151 1.1280706e-08 -1.0468285e-07 8.2789492e-08 5.5735476e-08 -198.17151 0 282912 -198.17151 -198.17151 2.0550997e-08 5.3433879e-08 6.7361373e-08 -5.914226e-08 -198.17151 0 Loop time of 1.17626 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510714 -198.171510714 -198.171510714 Force two-norm initial, final = 2.72131e-07 1.99189e-09 Force max component initial, final = 2.02072e-07 5.30946e-10 Final line search alpha, max atom move = 0.5 2.65473e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036447 | 0.0036447 | 0.0036447 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Other | | 0.1089 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282912 -198.17151 -198.17151 3.6476571e-06 -5.2416137e-05 5.2001302e-07 6.2839095e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282912 -198.17151 -198.17151 3.6476571e-06 -5.2416137e-05 5.2001302e-07 6.2839095e-05 -198.17151 0 282948 -198.17151 -198.17151 -2.1966014e-07 -2.4336988e-07 -1.8513324e-07 -2.3047731e-07 -198.17151 0 Loop time of 0.590062 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510707 -198.171510707 -198.171510707 Force two-norm initial, final = 2.71426e-07 3.63955e-09 Force max component initial, final = 2.01651e-07 1.33568e-09 Final line search alpha, max atom move = 0.5 6.6784e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56233 | 0.56233 | 0.56233 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Other | | 0.02589 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 282948 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282948 -198.17151 -198.17151 3.4063768e-06 -5.2704532e-05 2.6219932e-07 6.2661463e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282948 -198.17151 -198.17151 3.4063768e-06 -5.2704532e-05 2.6219932e-07 6.2661463e-05 -198.17151 0 283000 -198.17151 -198.17151 1.4155138e-06 5.1073972e-06 5.0118013e-06 -5.872657e-06 -198.17151 0 283018 -198.17151 -198.17151 5.7411222e-09 2.34611e-08 1.2706584e-08 -1.8944318e-08 -198.17151 0 Loop time of 1.13007 on 1 procs for 70 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.1715107 -198.1715107 -198.1715107 Force two-norm initial, final = 2.7155e-07 1.28825e-09 Force max component initial, final = 2.01081e-07 3.98801e-10 Final line search alpha, max atom move = 0.5 1.99401e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044353 | 0.044353 | 0.044353 | 0.0 | 3.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Other | | 0.07175 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283018 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283018 -198.17151 -198.17151 3.6307976e-06 -5.2429232e-05 4.5486203e-07 6.2866763e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283018 -198.17151 -198.17151 3.6307976e-06 -5.2429232e-05 4.5486203e-07 6.2866763e-05 -198.17151 0 283100 -198.17151 -198.17151 1.8787558e-06 7.5915715e-07 9.8109964e-07 3.8960106e-06 -198.17151 0 283107 -198.17151 -198.17151 3.316456e-06 4.2574777e-06 3.9590693e-06 1.7328209e-06 -198.17151 0 Loop time of 1.46111 on 1 procs for 89 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510692 -198.171510692 -198.171510692 Force two-norm initial, final = 2.71473e-07 1.95321e-08 Force max component initial, final = 2.0174e-07 1.36623e-08 Final line search alpha, max atom move = 1 1.36623e-08 Iterations, force evaluations = 89 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061594 | 0.061594 | 0.061594 | 0.0 | 4.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Other | | 0.05022 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283107 -198.17151 -198.17151 6.9404919e-06 -4.8186734e-05 4.3959787e-06 6.4612231e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283107 -198.17151 -198.17151 6.9404919e-06 -4.8186734e-05 4.3959787e-06 6.4612231e-05 -198.17151 0 283200 -198.17151 -198.17151 4.3320282e-10 2.6479318e-10 1.009904e-09 2.4911252e-11 -198.17151 0 283300 -198.17151 -198.17151 -2.2230821e-10 2.3048045e-09 -3.7797661e-09 8.0803694e-10 -198.17151 0 283400 -198.17151 -198.17151 -2.3011693e-10 -6.8810122e-11 -1.8253314e-10 -4.3900754e-10 -198.17151 0 283482 -198.17151 -198.17151 2.533252e-10 3.4675121e-10 2.1022973e-10 2.0299468e-10 -198.17151 0 Loop time of 6.16696 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510685 -198.171510685 -198.171510685 Force two-norm initial, final = 2.67816e-07 1.68615e-12 Force max component initial, final = 2.07341e-07 1.11273e-12 Final line search alpha, max atom move = 1 1.11273e-12 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7842 | 5.7842 | 5.7842 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055095 | 0.055095 | 0.055095 | 0.0 | 0.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.01 Other | | 0.3268 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283482 -198.17151 -198.17151 3.623271e-06 -5.2435454e-05 4.3189854e-07 6.2873369e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283482 -198.17151 -198.17151 3.623271e-06 -5.2435454e-05 4.3189854e-07 6.2873369e-05 -198.17151 0 283500 -198.17151 -198.17151 -9.687612e-09 -5.0027444e-06 3.3085966e-06 1.665085e-06 -198.17151 0 283577 -198.17151 -198.17151 -4.0405763e-08 -4.3335813e-08 -3.4280054e-08 -4.3601422e-08 -198.17151 0 Loop time of 1.55195 on 1 procs for 95 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510678 -198.171510678 -198.171510678 Force two-norm initial, final = 2.71503e-07 2.31853e-10 Force max component initial, final = 2.01761e-07 1.39917e-10 Final line search alpha, max atom move = 1 1.39917e-10 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 1.62 Output | 0.020404 | 0.020404 | 0.020404 | 0.0 | 1.31 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Other | | 0.1122 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283577 -198.17151 -198.17151 3.58161e-06 -5.2470671e-05 3.9219807e-07 6.2823303e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283577 -198.17151 -198.17151 3.58161e-06 -5.2470671e-05 3.9219807e-07 6.2823303e-05 -198.17151 0 283583 -198.17151 -198.17151 -1.7530895e-05 -1.3929631e-05 -1.6038377e-05 -2.2624678e-05 -198.17151 0 Loop time of 0.0956359 on 1 procs for 6 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 = -198.17151067 -198.17151067 -198.17151067 Force two-norm initial, final = 2.7145e-07 1.01126e-07 Force max component initial, final = 2.016e-07 7.26028e-08 Final line search alpha, max atom move = 1 7.26028e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073913 | 0.073913 | 0.073913 | 0.0 | 77.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.01 Other | | 0.0214 | | | 22.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283583 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283583 -198.17151 -198.17151 -1.3909894e-05 -6.6348476e-05 -1.5617136e-05 4.0235929e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283583 -198.17151 -198.17151 -1.3909894e-05 -6.6348476e-05 -1.5617136e-05 4.0235929e-05 -198.17151 0 283600 -198.17151 -198.17151 -1.6055308e-08 1.1432538e-07 1.9896533e-07 -3.6145664e-07 -198.17151 0 283700 -198.17151 -198.17151 -3.1646604e-10 1.2954638e-08 -4.741611e-09 -9.1624255e-09 -198.17151 0 283722 -198.17151 -198.17151 1.8609638e-09 1.6346157e-08 -8.0914073e-09 -2.6718588e-09 -198.17151 0 Loop time of 2.25846 on 1 procs for 139 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510663 -198.171510663 -198.171510663 Force two-norm initial, final = 2.63662e-07 5.94173e-11 Force max component initial, final = 2.12913e-07 5.24549e-11 Final line search alpha, max atom move = 1 5.24549e-11 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.092 | 2.092 | 2.092 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 1.20 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Other | | 0.1391 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283722 -198.17151 -198.17151 3.6218185e-06 -5.2394077e-05 4.078591e-07 6.2851673e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283722 -198.17151 -198.17151 3.6218185e-06 -5.2394077e-05 4.078591e-07 6.2851673e-05 -198.17151 0 283800 -198.17151 -198.17151 -1.9419277e-06 -1.7823825e-06 -1.7733205e-06 -2.2700802e-06 -198.17151 0 283900 -198.17151 -198.17151 -1.4014132e-09 -2.8805255e-09 -1.9408046e-09 6.1709056e-10 -198.17151 0 283974 -198.17151 -198.17151 3.366494e-10 5.7087761e-10 -2.7283045e-11 4.6635363e-10 -198.17151 0 Loop time of 4.12416 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510656 -198.171510656 -198.171510656 Force two-norm initial, final = 2.71368e-07 2.81862e-12 Force max component initial, final = 2.01691e-07 1.83195e-12 Final line search alpha, max atom move = 1 1.83195e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8359 | 3.8359 | 3.8359 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069522 | 0.069522 | 0.069522 | 0.0 | 1.69 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.00 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.01 Other | | 0.2182 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 283974 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283974 -198.17151 -198.17151 3.6192758e-06 -5.2401399e-05 4.1072536e-07 6.2848501e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283974 -198.17151 -198.17151 3.6192758e-06 -5.2401399e-05 4.1072536e-07 6.2848501e-05 -198.17151 0 284000 -198.17151 -198.17151 -1.2719133e-07 6.2622801e-06 -6.8386941e-06 1.9484003e-07 -198.17151 0 284010 -198.17151 -198.17151 -3.0993126e-09 1.6746196e-07 1.2050432e-07 -2.9726423e-07 -198.17151 0 Loop time of 0.587227 on 1 procs for 36 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 = -198.171510649 -198.171510649 -198.171510649 Force two-norm initial, final = 2.71375e-07 3.6781e-09 Force max component initial, final = 2.01681e-07 1.44779e-09 Final line search alpha, max atom move = 0.5 7.23894e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51861 | 0.51861 | 0.51861 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042625 | 0.042625 | 0.042625 | 0.0 | 7.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Other | | 0.02588 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284010 -198.17151 -198.17151 3.6148477e-06 -5.2226067e-05 5.2605716e-07 6.2544553e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284010 -198.17151 -198.17151 3.6148477e-06 -5.2226067e-05 5.2605716e-07 6.2544553e-05 -198.17151 0 284100 -198.17151 -198.17151 -3.021863e-06 -3.7139367e-06 -2.9420406e-06 -2.4096117e-06 -198.17151 0 284104 -198.17151 -198.17151 -3.8197572e-07 1.4225596e-07 -9.9399618e-07 -2.9418694e-07 -198.17151 0 Loop time of 1.53081 on 1 procs for 94 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510641 -198.171510641 -198.171510641 Force two-norm initial, final = 2.70319e-07 3.36453e-09 Force max component initial, final = 2.00706e-07 3.18974e-09 Final line search alpha, max atom move = 1 3.18974e-09 Iterations, force evaluations = 94 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4223 | 1.4223 | 1.4223 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045559 | 0.0045559 | 0.0045559 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Other | | 0.1037 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284104 -198.17151 -198.17151 3.2349515e-06 -5.2242807e-05 -5.9369767e-07 6.254136e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284104 -198.17151 -198.17151 3.2349515e-06 -5.2242807e-05 -5.9369767e-07 6.254136e-05 -198.17151 0 284200 -198.17151 -198.17151 -9.5418916e-07 -2.3514321e-06 5.8154733e-07 -1.0926827e-06 -198.17151 0 284267 -198.17151 -198.17151 -8.5092266e-08 1.9674177e-07 8.5046191e-07 -1.3024805e-06 -198.17151 0 Loop time of 2.63726 on 1 procs for 163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510634 -198.171510634 -198.171510634 Force two-norm initial, final = 2.70326e-07 5.3624e-09 Force max component initial, final = 2.00696e-07 4.17967e-09 Final line search alpha, max atom move = 1 4.17967e-09 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4451 | 2.4451 | 2.4451 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080702 | 0.0080702 | 0.0080702 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Other | | 0.1837 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284267 -198.17151 -198.17151 3.5308419e-06 -5.2179867e-05 1.245562e-06 6.1526831e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284267 -198.17151 -198.17151 3.5308419e-06 -5.2179867e-05 1.245562e-06 6.1526831e-05 -198.17151 0 284300 -198.17151 -198.17151 -6.7402452e-07 -8.4194015e-07 -8.4310948e-07 -3.3702394e-07 -198.17151 0 284400 -198.17151 -198.17151 -4.859851e-10 -7.1924606e-10 -1.9814096e-09 1.2427004e-09 -198.17151 0 284500 -198.17151 -198.17151 -7.0808344e-10 -1.1694713e-09 -1.4652644e-09 5.1048532e-10 -198.17151 0 284584 -198.17151 -198.17151 -8.7640182e-11 -1.8408536e-09 2.4505548e-09 -8.7262166e-10 -198.17151 0 Loop time of 5.17786 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510627 -198.171510627 -198.171510627 Force two-norm initial, final = 2.67787e-07 1.04376e-11 Force max component initial, final = 1.9744e-07 7.86385e-12 Final line search alpha, max atom move = 1 7.86385e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8803 | 4.8803 | 4.8803 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072694 | 0.072694 | 0.072694 | 0.0 | 1.40 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.224 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284584 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284584 -198.17151 -198.17151 3.614829e-06 -5.2369973e-05 3.9230933e-07 6.282215e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284584 -198.17151 -198.17151 3.614829e-06 -5.2369973e-05 3.9230933e-07 6.282215e-05 -198.17151 0 284600 -198.17151 -198.17151 1.3855061e-07 1.4564516e-07 1.1779064e-07 1.5221603e-07 -198.17151 0 284671 -198.17151 -198.17151 -3.1407897e-08 -3.4623481e-08 3.363687e-08 -9.323708e-08 -198.17151 0 Loop time of 1.43573 on 1 procs for 87 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 = -198.171510619 -198.171510619 -198.171510619 Force two-norm initial, final = 2.71249e-07 3.44492e-10 Force max component initial, final = 2.01597e-07 2.99198e-10 Final line search alpha, max atom move = 1 2.99198e-10 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04518 | 0.04518 | 0.04518 | 0.0 | 3.15 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Other | | 0.05012 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284671 -198.17151 -198.17151 3.5825113e-06 -5.239428e-05 4.1829017e-07 6.2723524e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284671 -198.17151 -198.17151 3.5825113e-06 -5.239428e-05 4.1829017e-07 6.2723524e-05 -198.17151 0 284700 -198.17151 -198.17151 3.425855e-08 8.8292085e-08 7.0961899e-08 -5.6478333e-08 -198.17151 0 284741 -198.17151 -198.17151 -6.9613197e-09 -1.3575409e-07 1.081249e-07 6.7452288e-09 -198.17151 0 Loop time of 1.14837 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510612 -198.171510612 -198.171510612 Force two-norm initial, final = 2.71062e-07 1.97396e-09 Force max component initial, final = 2.0128e-07 4.94305e-10 Final line search alpha, max atom move = 0.5 2.47152e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060368 | 0.060368 | 0.060368 | 0.0 | 5.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.03098 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284741 -198.17151 -198.17151 3.6059444e-06 -5.2486973e-05 4.8754587e-07 6.281726e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284741 -198.17151 -198.17151 3.6059444e-06 -5.2486973e-05 4.8754587e-07 6.281726e-05 -198.17151 0 284800 -198.17151 -198.17151 2.2174988e-08 8.8712967e-07 -4.3723503e-07 -3.8336967e-07 -198.17151 0 284809 -198.17151 -198.17151 1.7478568e-09 4.3667908e-09 -6.6141836e-09 7.4909632e-09 -198.17151 0 Loop time of 1.1085 on 1 procs for 68 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510605 -198.171510605 -198.171510605 Force two-norm initial, final = 2.71477e-07 1.5582e-09 Force max component initial, final = 2.01581e-07 3.72962e-10 Final line search alpha, max atom move = 0.5 1.86481e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023761 | 0.023761 | 0.023761 | 0.0 | 2.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Other | | 0.05129 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284809 -198.17151 -198.17151 3.6136333e-06 -5.2338372e-05 3.6757432e-07 6.2811697e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284809 -198.17151 -198.17151 3.6136333e-06 -5.2338372e-05 3.6757432e-07 6.2811697e-05 -198.17151 0 284898 -198.17151 -198.17151 -6.9510392e-10 -3.3572869e-09 -2.3296266e-09 3.6016017e-09 -198.17151 0 Loop time of 1.46108 on 1 procs for 89 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510598 -198.171510598 -198.171510598 Force two-norm initial, final = 2.7114e-07 6.5004e-11 Force max component initial, final = 2.01563e-07 1.18351e-11 Final line search alpha, max atom move = 1 1.18351e-11 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Other | | 0.09125 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284898 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284898 -198.17151 -198.17151 3.6101993e-06 -5.2337588e-05 3.66635e-07 6.2801551e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284898 -198.17151 -198.17151 3.6101993e-06 -5.2337588e-05 3.66635e-07 6.2801551e-05 -198.17151 0 284900 -198.17151 -198.17151 2.4362771e-05 4.2232942e-05 2.6905683e-06 2.8164803e-05 -198.17151 0 284904 -198.17151 -198.17151 8.9074803e-06 1.0598956e-05 1.2165983e-05 3.9575027e-06 -198.17151 0 Loop time of 0.116144 on 1 procs for 6 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151059 -198.17151059 -198.17151059 Force two-norm initial, final = 2.71135e-07 5.62791e-08 Force max component initial, final = 2.01531e-07 3.90407e-08 Final line search alpha, max atom move = 1 3.90407e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094409 | 0.094409 | 0.094409 | 0.0 | 81.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 17.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Other | | 0.0009661 | | | 0.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 284904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284904 -198.17151 -198.17151 1.2517333e-05 -4.17269e-05 1.2529701e-05 6.6749199e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284904 -198.17151 -198.17151 1.2517333e-05 -4.17269e-05 1.2529701e-05 6.6749199e-05 -198.17151 0 285000 -198.17151 -198.17151 1.9858484e-07 1.5457887e-07 3.0488443e-07 1.362912e-07 -198.17151 0 285100 -198.17151 -198.17151 -5.4895154e-09 3.2582953e-11 -3.8737172e-09 -1.2627412e-08 -198.17151 0 285200 -198.17151 -198.17151 -6.7503742e-09 -7.0466539e-09 -5.8260891e-09 -7.3783797e-09 -198.17151 0 285300 -198.17151 -198.17151 1.5230593e-09 1.825781e-09 2.4978965e-09 2.4550024e-10 -198.17151 0 285400 -198.17151 -198.17151 -1.5644559e-09 -1.917468e-09 -1.3110484e-09 -1.4648512e-09 -198.17151 0 285429 -198.17151 -198.17151 -5.9379537e-10 7.2306758e-11 -8.8677139e-10 -9.6692149e-10 -198.17151 0 Loop time of 8.62709 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510583 -198.171510583 -198.171510583 Force two-norm initial, final = 2.65387e-07 5.56747e-12 Force max component initial, final = 2.14199e-07 3.10286e-12 Final line search alpha, max atom move = 1 3.10286e-12 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9728 | 7.9728 | 7.9728 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079078 | 0.079078 | 0.079078 | 0.0 | 0.92 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.574 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 285429 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285429 -198.17151 -198.17151 3.6082244e-06 -5.2317317e-05 3.5756449e-07 6.2784425e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285429 -198.17151 -198.17151 3.6082244e-06 -5.2317317e-05 3.5756449e-07 6.2784425e-05 -198.17151 0 285500 -198.17151 -198.17151 -5.8985483e-07 -5.6972536e-07 4.6754387e-06 -5.8752779e-06 -198.17151 0 285600 -198.17151 -198.17151 -2.9353163e-09 -2.6871844e-09 1.3526703e-10 -6.2540315e-09 -198.17151 0 285693 -198.17151 -198.17151 -2.1263493e-09 -4.0829189e-09 -3.2972854e-09 1.0011565e-09 -198.17151 0 Loop time of 4.35675 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510576 -198.171510576 -198.171510576 Force two-norm initial, final = 2.71052e-07 1.72438e-11 Force max component initial, final = 2.01476e-07 1.31021e-11 Final line search alpha, max atom move = 1 1.31021e-11 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9475 | 3.9475 | 3.9475 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090733 | 0.090733 | 0.090733 | 0.0 | 2.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.01 Other | | 0.3179 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 285693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285693 -198.17151 -198.17151 3.6057e-06 -5.2312978e-05 3.4993286e-07 6.2780145e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285693 -198.17151 -198.17151 3.6057e-06 -5.2312978e-05 3.4993286e-07 6.2780145e-05 -198.17151 0 285700 -198.17151 -198.17151 1.65022e-06 3.4261361e-05 -3.1597699e-05 2.2869977e-06 -198.17151 0 285800 -198.17151 -198.17151 -2.992996e-09 -4.5061824e-08 2.598768e-08 1.0095156e-08 -198.17151 0 285889 -198.17151 -198.17151 -1.9079198e-09 -1.6290064e-09 -2.6667141e-09 -1.4280387e-09 -198.17151 0 Loop time of 3.22112 on 1 procs for 196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510568 -198.171510568 -198.171510568 Force two-norm initial, final = 2.71033e-07 1.10854e-11 Force max component initial, final = 2.01462e-07 8.55751e-12 Final line search alpha, max atom move = 1 8.55751e-12 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0095 | 3.0095 | 3.0095 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050547 | 0.050547 | 0.050547 | 0.0 | 1.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.01 Other | | 0.1606 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 285889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285889 -198.17151 -198.17151 3.6049098e-06 -5.230207e-05 3.4537885e-07 6.2771421e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285889 -198.17151 -198.17151 3.6049098e-06 -5.230207e-05 3.4537885e-07 6.2771421e-05 -198.17151 0 285900 -198.17151 -198.17151 -2.7017381e-06 -2.6952048e-05 -7.4628106e-06 2.6309644e-05 -198.17151 0 286000 -198.17151 -198.17151 1.1355659e-08 1.0409909e-08 8.8496278e-09 1.4807441e-08 -198.17151 0 286029 -198.17151 -198.17151 -1.0595106e-09 -1.9679259e-09 -2.0319464e-08 1.9108858e-08 -198.17151 0 Loop time of 2.2852 on 1 procs for 140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510561 -198.171510561 -198.171510561 Force two-norm initial, final = 2.70991e-07 9.205e-11 Force max component initial, final = 2.01434e-07 6.52053e-11 Final line search alpha, max atom move = 1 6.52053e-11 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1015 | 2.1015 | 2.1015 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063926 | 0.063926 | 0.063926 | 0.0 | 2.80 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Other | | 0.1194 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286029 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286029 -198.17151 -198.17151 3.604756e-06 -5.2293954e-05 3.2248146e-07 6.278574e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286029 -198.17151 -198.17151 3.604756e-06 -5.2293954e-05 3.2248146e-07 6.278574e-05 -198.17151 0 286100 -198.17151 -198.17151 1.0315722e-06 1.0133187e-06 1.1274208e-06 9.5397704e-07 -198.17151 0 286200 -198.17151 -198.17151 2.3351207e-09 4.2882522e-09 -1.6475132e-09 4.364623e-09 -198.17151 0 286207 -198.17151 -198.17151 -2.1706643e-10 -6.1203013e-10 2.7935849e-10 -3.1852766e-10 -198.17151 0 Loop time of 2.94197 on 1 procs for 178 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510554 -198.171510554 -198.171510554 Force two-norm initial, final = 2.71007e-07 3.56369e-12 Force max component initial, final = 2.0148e-07 1.96401e-12 Final line search alpha, max atom move = 1 1.96401e-12 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.714 | 2.714 | 2.714 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.86 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Other | | 0.2023 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286207 -198.17151 -198.17151 3.6045784e-06 -5.2284173e-05 3.3783536e-07 6.2760073e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286207 -198.17151 -198.17151 3.6045784e-06 -5.2284173e-05 3.3783536e-07 6.2760073e-05 -198.17151 0 286278 -198.17151 -198.17151 8.7015011e-09 5.1376402e-09 1.2048367e-08 8.9184964e-09 -198.17151 0 Loop time of 1.17827 on 1 procs for 71 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510547 -198.171510547 -198.171510547 Force two-norm initial, final = 2.70927e-07 1.9062e-09 Force max component initial, final = 2.01398e-07 5.13528e-10 Final line search alpha, max atom move = 0.5 2.56764e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034935 | 0.0034935 | 0.0034935 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Other | | 0.09266 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286278 -198.17151 -198.17151 3.6124827e-06 -5.2269926e-05 3.4437662e-07 6.2762997e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286278 -198.17151 -198.17151 3.6124827e-06 -5.2269926e-05 3.4437662e-07 6.2762997e-05 -198.17151 0 286300 -198.17151 -198.17151 2.5826354e-09 2.1961134e-07 1.6696305e-07 -3.7882648e-07 -198.17151 0 286344 -198.17151 -198.17151 3.085098e-09 4.4620945e-09 3.3474972e-09 1.4457024e-09 -198.17151 0 Loop time of 1.08147 on 1 procs for 66 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510539 -198.171510539 -198.171510539 Force two-norm initial, final = 2.70919e-07 1.55377e-09 Force max component initial, final = 2.01407e-07 3.4165e-10 Final line search alpha, max atom move = 0.5 1.70825e-10 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98619 | 0.98619 | 0.98619 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 2.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Other | | 0.07146 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286344 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286344 -198.17151 -198.17151 3.6058688e-06 -5.2262144e-05 3.3048729e-07 6.2749263e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286344 -198.17151 -198.17151 3.6058688e-06 -5.2262144e-05 3.3048729e-07 6.2749263e-05 -198.17151 0 286400 -198.17151 -198.17151 3.1375721e-09 1.9032932e-06 -2.0970397e-06 2.0315929e-07 -198.17151 0 286464 -198.17151 -198.17151 -1.4634897e-09 3.9296866e-10 -1.7200703e-09 -3.0633674e-09 -198.17151 0 Loop time of 1.97315 on 1 procs for 120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510532 -198.171510532 -198.171510532 Force two-norm initial, final = 2.70845e-07 3.26734e-11 Force max component initial, final = 2.01363e-07 9.83037e-12 Final line search alpha, max atom move = 1 9.83037e-12 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8712 | 1.8712 | 1.8712 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Other | | 0.07541 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286464 -198.17151 -198.17151 3.6003041e-06 -5.2257795e-05 3.2017813e-07 6.273853e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286464 -198.17151 -198.17151 3.6003041e-06 -5.2257795e-05 3.2017813e-07 6.273853e-05 -198.17151 0 286500 -198.17151 -198.17151 2.7753342e-09 -8.709094e-08 8.7313981e-08 8.1029617e-09 -198.17151 0 286600 -198.17151 -198.17151 4.3462982e-09 2.3221017e-08 -5.5541771e-09 -4.6279455e-09 -198.17151 0 286680 -198.17151 -198.17151 1.3484125e-10 -2.2673591e-12 -2.2946138e-10 6.3625248e-10 -198.17151 0 Loop time of 3.55573 on 1 procs for 216 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510525 -198.171510525 -198.171510525 Force two-norm initial, final = 2.70823e-07 2.92437e-12 Force max component initial, final = 2.01328e-07 2.04174e-12 Final line search alpha, max atom move = 1 2.04174e-12 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2992 | 3.2992 | 3.2992 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06781 | 0.06781 | 0.06781 | 0.0 | 1.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Other | | 0.1882 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286680 -198.17151 -198.17151 3.6008661e-06 -5.2249771e-05 3.1643267e-07 6.2735936e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286680 -198.17151 -198.17151 3.6008661e-06 -5.2249771e-05 3.1643267e-07 6.2735936e-05 -198.17151 0 286700 -198.17151 -198.17151 -9.136137e-07 -8.8740606e-07 -9.3916807e-07 -9.1426696e-07 -198.17151 0 286800 -198.17151 -198.17151 1.8746718e-09 8.9942074e-09 -1.2318651e-08 8.9484589e-09 -198.17151 0 286823 -198.17151 -198.17151 -4.0641268e-09 4.3162702e-09 -1.8479508e-08 1.9708575e-09 -198.17151 0 Loop time of 2.35491 on 1 procs for 143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510518 -198.171510518 -198.171510518 Force two-norm initial, final = 2.708e-07 6.17862e-11 Force max component initial, final = 2.0132e-07 5.93009e-11 Final line search alpha, max atom move = 1 5.93009e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 1.17 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Other | | 0.09935 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 286823 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286823 -198.17151 -198.17151 3.5956463e-06 -5.2237017e-05 2.9297784e-07 6.2730978e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286823 -198.17151 -198.17151 3.5956463e-06 -5.2237017e-05 2.9297784e-07 6.2730978e-05 -198.17151 0 286900 -198.17151 -198.17151 2.2080533e-07 -2.2087179e-06 8.3612032e-06 -5.4900693e-06 -198.17151 0 287000 -198.17151 -198.17151 -2.8462803e-11 8.6495438e-10 5.2990463e-10 -1.4802474e-09 -198.17151 0 287081 -198.17151 -198.17151 -6.4080964e-11 -1.7995282e-11 -3.2630186e-10 1.5205426e-10 -198.17151 0 Loop time of 4.26336 on 1 procs for 258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151051 -198.17151051 -198.17151051 Force two-norm initial, final = 2.70763e-07 1.72294e-12 Force max component initial, final = 2.01304e-07 1.04711e-12 Final line search alpha, max atom move = 1 1.04711e-12 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9655 | 3.9655 | 3.9655 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033247 | 0.033247 | 0.033247 | 0.0 | 0.78 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.01 Other | | 0.264 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287081 -198.17151 -198.17151 3.5986172e-06 -5.2232886e-05 3.0585347e-07 6.2722884e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287081 -198.17151 -198.17151 3.5986172e-06 -5.2232886e-05 3.0585347e-07 6.2722884e-05 -198.17151 0 287100 -198.17151 -198.17151 -1.3130796e-05 -4.4303779e-06 -2.214362e-05 -1.281839e-05 -198.17151 0 287200 -198.17151 -198.17151 -2.5674629e-08 -2.2333144e-08 -4.5789857e-08 -8.9008844e-09 -198.17151 0 287270 -198.17151 -198.17151 -9.1785251e-09 -2.469378e-08 7.4487264e-09 -1.0290522e-08 -198.17151 0 Loop time of 3.11139 on 1 procs for 189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510503 -198.171510503 -198.171510503 Force two-norm initial, final = 2.70735e-07 1.08368e-10 Force max component initial, final = 2.01278e-07 7.92425e-11 Final line search alpha, max atom move = 1 7.92425e-11 Iterations, force evaluations = 189 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8158 | 2.8158 | 2.8158 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070552 | 0.070552 | 0.070552 | 0.0 | 2.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.2246 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287270 -198.17151 -198.17151 3.5885428e-06 -5.2249072e-05 3.0843631e-07 6.2706264e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287270 -198.17151 -198.17151 3.5885428e-06 -5.2249072e-05 3.0843631e-07 6.2706264e-05 -198.17151 0 287300 -198.17151 -198.17151 1.1018247e-07 -2.9939338e-07 -2.0563158e-07 8.3557237e-07 -198.17151 0 287343 -198.17151 -198.17151 -1.0619937e-09 -7.7778606e-09 4.3340568e-09 2.5782275e-10 -198.17151 0 Loop time of 1.22151 on 1 procs for 73 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510496 -198.171510496 -198.171510496 Force two-norm initial, final = 2.70727e-07 1.07163e-09 Force max component initial, final = 2.01225e-07 3.0097e-10 Final line search alpha, max atom move = 0.5 1.50485e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 3.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.08857 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287343 -198.17151 -198.17151 3.595638e-06 -5.2223656e-05 3.0006357e-07 6.2710506e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287343 -198.17151 -198.17151 3.595638e-06 -5.2223656e-05 3.0006357e-07 6.2710506e-05 -198.17151 0 287400 -198.17151 -198.17151 3.3829416e-07 -4.012313e-07 -7.3320368e-08 1.4894341e-06 -198.17151 0 287500 -198.17151 -198.17151 5.3877438e-08 4.8452409e-08 3.3839788e-08 7.9340117e-08 -198.17151 0 287600 -198.17151 -198.17151 1.7062015e-08 2.6079148e-08 7.2787736e-09 1.7828124e-08 -198.17151 0 287686 -198.17151 -198.17151 4.5117655e-08 4.2535433e-08 5.5040972e-08 3.7776561e-08 -198.17151 0 Loop time of 5.59993 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510489 -198.171510489 -198.171510489 Force two-norm initial, final = 2.70718e-07 2.54901e-10 Force max component initial, final = 2.01238e-07 1.76627e-10 Final line search alpha, max atom move = 1 1.76627e-10 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.265 | 5.265 | 5.265 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074107 | 0.074107 | 0.074107 | 0.0 | 1.32 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.01 Other | | 0.26 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287686 -198.17151 -198.17151 3.6407845e-06 -5.2164933e-05 3.4553235e-07 6.2741754e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287686 -198.17151 -198.17151 3.6407845e-06 -5.2164933e-05 3.4553235e-07 6.2741754e-05 -198.17151 0 287700 -198.17151 -198.17151 -6.9691416e-09 1.176015e-05 -1.298548e-05 1.2044226e-06 -198.17151 0 287800 -198.17151 -198.17151 -2.7428876e-07 -8.3433075e-08 -3.4363193e-07 -3.9580127e-07 -198.17151 0 287804 -198.17151 -198.17151 -2.3725648e-07 -1.464045e-07 -3.0465863e-07 -2.607063e-07 -198.17151 0 Loop time of 1.93529 on 1 procs for 118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510481 -198.171510481 -198.171510481 Force two-norm initial, final = 2.70645e-07 1.38231e-09 Force max component initial, final = 2.01339e-07 9.77652e-10 Final line search alpha, max atom move = 1 9.77652e-10 Iterations, force evaluations = 118 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7926 | 1.7926 | 1.7926 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046628 | 0.046628 | 0.046628 | 0.0 | 2.41 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Other | | 0.09573 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287804 -198.17151 -198.17151 3.3574188e-06 -5.2345381e-05 -1.9348372e-08 6.2436985e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287804 -198.17151 -198.17151 3.3574188e-06 -5.2345381e-05 -1.9348372e-08 6.2436985e-05 -198.17151 0 287875 -198.17151 -198.17151 -4.4924115e-08 -1.1139613e-07 6.2380348e-08 -8.5756561e-08 -198.17151 0 Loop time of 1.17805 on 1 procs for 71 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510474 -198.171510474 -198.171510474 Force two-norm initial, final = 2.70272e-07 1.93425e-09 Force max component initial, final = 2.00361e-07 4.65371e-10 Final line search alpha, max atom move = 0.5 2.32686e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05663 | 0.05663 | 0.05663 | 0.0 | 4.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Other | | 0.02741 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 287875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287875 -198.17151 -198.17151 3.5487324e-06 -5.230193e-05 3.4243669e-07 6.2605691e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287875 -198.17151 -198.17151 3.5487324e-06 -5.230193e-05 3.4243669e-07 6.2605691e-05 -198.17151 0 287900 -198.17151 -198.17151 -2.9142383e-08 -7.984944e-08 -2.2572239e-08 1.499453e-08 -198.17151 0 288000 -198.17151 -198.17151 6.0858432e-09 -8.2692538e-09 -7.3430637e-09 3.3869847e-08 -198.17151 0 288100 -198.17151 -198.17151 5.2797727e-08 1.0951988e-07 4.5134479e-08 3.7388274e-09 -198.17151 0 288198 -198.17151 -198.17151 5.1034336e-09 1.3294482e-09 1.4493213e-08 -5.1236019e-10 -198.17151 0 Loop time of 5.29809 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510467 -198.171510467 -198.171510467 Force two-norm initial, final = 2.70598e-07 7.39432e-11 Force max component initial, final = 2.00902e-07 4.65088e-11 Final line search alpha, max atom move = 1 4.65088e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8521 | 4.8521 | 4.8521 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15879 | 0.15879 | 0.15879 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.01 Other | | 0.2864 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288198 -198.17151 -198.17151 3.5977275e-06 -5.2180734e-05 2.8929855e-07 6.2684618e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288198 -198.17151 -198.17151 3.5977275e-06 -5.2180734e-05 2.8929855e-07 6.2684618e-05 -198.17151 0 288200 -198.17151 -198.17151 2.4445917e-05 4.2388265e-05 2.7004024e-06 2.8249083e-05 -198.17151 0 288300 -198.17151 -198.17151 -5.1036172e-07 -2.5703679e-07 -7.2470651e-07 -5.4934187e-07 -198.17151 0 288400 -198.17151 -198.17151 1.709463e-08 1.875123e-09 1.2610611e-08 3.6798156e-08 -198.17151 0 288467 -198.17151 -198.17151 -9.7547432e-10 -1.3927464e-09 -9.9340123e-11 -1.4343364e-09 -198.17151 0 Loop time of 4.44744 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151046 -198.17151046 -198.17151046 Force two-norm initial, final = 2.70539e-07 9.38477e-12 Force max component initial, final = 2.01155e-07 4.6028e-12 Final line search alpha, max atom move = 1 4.6028e-12 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1024 | 4.1024 | 4.1024 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054102 | 0.054102 | 0.054102 | 0.0 | 1.22 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.01 Other | | 0.2903 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288467 -198.17151 -198.17151 3.5906371e-06 -5.2175026e-05 2.69499e-07 6.2677439e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288467 -198.17151 -198.17151 3.5906371e-06 -5.2175026e-05 2.69499e-07 6.2677439e-05 -198.17151 0 288500 -198.17151 -198.17151 2.0513657e-07 8.8466302e-07 -4.423447e-06 4.1541936e-06 -198.17151 0 288600 -198.17151 -198.17151 -2.3782056e-07 -6.9110534e-08 -4.2062152e-07 -2.2372963e-07 -198.17151 0 288673 -198.17151 -198.17151 5.1701407e-08 -9.815394e-09 1.2195209e-07 4.2967524e-08 -198.17151 0 Loop time of 3.35728 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510453 -198.171510453 -198.171510453 Force two-norm initial, final = 2.70509e-07 4.16981e-10 Force max component initial, final = 2.01132e-07 3.91345e-10 Final line search alpha, max atom move = 1 3.91345e-10 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1404 | 3.1404 | 3.1404 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 3.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.01 Other | | 0.1086 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288673 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288673 -198.17151 -198.17151 3.642317e-06 -5.2174952e-05 3.8631049e-07 6.2715592e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288673 -198.17151 -198.17151 3.642317e-06 -5.2174952e-05 3.8631049e-07 6.2715592e-05 -198.17151 0 288700 -198.17151 -198.17151 2.4396231e-06 2.847635e-06 2.1524577e-06 2.3187767e-06 -198.17151 0 288786 -198.17151 -198.17151 -3.5691907e-08 -4.6822504e-08 -3.1545847e-08 -2.8707371e-08 -198.17151 0 Loop time of 1.83978 on 1 procs for 113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510445 -198.171510445 -198.171510445 Force two-norm initial, final = 2.70603e-07 2.04766e-10 Force max component initial, final = 2.01255e-07 1.50254e-10 Final line search alpha, max atom move = 1 1.50254e-10 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7391 | 1.7391 | 1.7391 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 1.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Other | | 0.0786 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288786 -198.17151 -198.17151 3.5539103e-06 -5.2203549e-05 2.2765081e-07 6.2637629e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288786 -198.17151 -198.17151 3.5539103e-06 -5.2203549e-05 2.2765081e-07 6.2637629e-05 -198.17151 0 288800 -198.17151 -198.17151 7.4492593e-08 2.0374098e-05 -1.7529564e-05 -2.6210562e-06 -198.17151 0 288900 -198.17151 -198.17151 -1.9534693e-09 2.7373303e-08 1.0911026e-08 -4.4144736e-08 -198.17151 0 288903 -198.17151 -198.17151 2.2438141e-08 -4.4427879e-08 1.1274504e-07 -1.0027387e-09 -198.17151 0 Loop time of 1.91137 on 1 procs for 117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510438 -198.171510438 -198.171510438 Force two-norm initial, final = 2.7047e-07 3.91603e-10 Force max component initial, final = 2.01005e-07 3.618e-10 Final line search alpha, max atom move = 1 3.618e-10 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7523 | 1.7523 | 1.7523 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062944 | 0.062944 | 0.062944 | 0.0 | 3.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Other | | 0.0958 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288903 -198.17151 -198.17151 3.6110241e-06 -5.2192691e-05 3.6668238e-07 6.2659081e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288903 -198.17151 -198.17151 3.6110241e-06 -5.2192691e-05 3.6668238e-07 6.2659081e-05 -198.17151 0 288999 -198.17151 -198.17151 4.7992882e-09 4.212128e-09 1.6425968e-08 -6.2402317e-09 -198.17151 0 Loop time of 1.57969 on 1 procs for 96 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510431 -198.171510431 -198.171510431 Force two-norm initial, final = 2.70499e-07 6.10521e-11 Force max component initial, final = 2.01073e-07 5.27111e-11 Final line search alpha, max atom move = 1 5.27111e-11 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4578 | 1.4578 | 1.4578 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048273 | 0.0048273 | 0.0048273 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Other | | 0.1169 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 288999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288999 -198.17151 -198.17151 3.5923717e-06 -5.2135574e-05 2.6513472e-07 6.2647555e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288999 -198.17151 -198.17151 3.5923717e-06 -5.2135574e-05 2.6513472e-07 6.2647555e-05 -198.17151 0 289000 -198.17151 -198.17151 -3.3027174e-06 -3.6949604e-06 4.0964933e-06 -1.0309685e-05 -198.17151 0 289026 -198.17151 -198.17151 3.8048297e-08 -3.0159482e-07 -2.0702056e-07 6.2276027e-07 -198.17151 0 Loop time of 0.468413 on 1 procs for 27 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510424 -198.171510424 -198.171510424 Force two-norm initial, final = 2.70359e-07 5.2021e-09 Force max component initial, final = 2.01036e-07 1.99844e-09 Final line search alpha, max atom move = 1 1.99844e-09 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46278 | 0.46278 | 0.46278 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.28 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Other | | 0.004218 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 289026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289026 -198.17151 -198.17151 3.6245829e-06 -5.2432963e-05 3.6411729e-08 6.32703e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289026 -198.17151 -198.17151 3.6245829e-06 -5.2432963e-05 3.6411729e-08 6.32703e-05 -198.17151 0 289100 -198.17151 -198.17151 4.1790219e-09 1.2949194e-08 -6.7868923e-09 6.3747637e-09 -198.17151 0 289101 -198.17151 -198.17151 4.1790219e-09 1.2949194e-08 -6.7868923e-09 6.3747637e-09 -198.17151 0 Loop time of 1.22607 on 1 procs for 75 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510416 -198.171510416 -198.171510416 Force two-norm initial, final = 2.72478e-07 1.72254e-09 Force max component initial, final = 2.03035e-07 5.58357e-10 Final line search alpha, max atom move = 0.5 2.79179e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 1.97 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Other | | 0.07283 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 289101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289101 -198.17151 -198.17151 3.5897291e-06 -5.2109935e-05 2.3143853e-07 6.2647684e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289101 -198.17151 -198.17151 3.5897291e-06 -5.2109935e-05 2.3143853e-07 6.2647684e-05 -198.17151 0 289107 -198.17151 -198.17151 4.7396909e-05 4.1321612e-05 5.0056709e-05 5.0812407e-05 -198.17151 0 Loop time of 0.116329 on 1 procs for 6 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510409 -198.171510409 -198.171510409 Force two-norm initial, final = 2.70346e-07 2.64771e-07 Force max component initial, final = 2.01037e-07 1.63057e-07 Final line search alpha, max atom move = 1 1.63057e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098647 | 0.098647 | 0.098647 | 0.0 | 84.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.01 Other | | 0.01734 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 289107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289107 -198.17151 -198.17151 5.0981433e-05 -1.0792856e-05 5.02897e-05 0.00011344746 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289107 -198.17151 -198.17151 5.0981433e-05 -1.0792856e-05 5.02897e-05 0.00011344746 -198.17151 0 289200 -198.17151 -198.17151 -4.4003055e-08 -9.247907e-08 3.7381275e-08 -7.6911368e-08 -198.17151 0 289300 -198.17151 -198.17151 -2.7389256e-08 -3.1661634e-08 -5.5209332e-08 4.7031966e-09 -198.17151 0 289400 -198.17151 -198.17151 -7.8846487e-10 -1.9199776e-09 3.4148836e-10 -7.8690535e-10 -198.17151 0 289462 -198.17151 -198.17151 1.1151847e-10 1.9607361e-10 1.199016e-10 1.8580189e-11 -198.17151 0 Loop time of 5.85946 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510402 -198.171510402 -198.171510402 Force two-norm initial, final = 4.05703e-07 1.20413e-12 Force max component initial, final = 3.64054e-07 6.29202e-13 Final line search alpha, max atom move = 1 6.29202e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4192 | 5.4192 | 5.4192 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 1.90 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.01 Other | | 0.3281 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 289462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289462 -198.17151 -198.17151 3.5836303e-06 -5.2105768e-05 2.278923e-07 6.2628766e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289462 -198.17151 -198.17151 3.5836303e-06 -5.2105768e-05 2.278923e-07 6.2628766e-05 -198.17151 0 289500 -198.17151 -198.17151 -2.0641791e-07 -1.7659125e-07 -2.1188266e-07 -2.3077983e-07 -198.17151 0 289561 -198.17151 -198.17151 4.0028788e-09 3.6691455e-10 4.2602553e-09 7.3814664e-09 -198.17151 0 Loop time of 1.64567 on 1 procs for 99 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 = -198.171510395 -198.171510395 -198.171510395 Force two-norm initial, final = 2.70254e-07 6.14813e-11 Force max component initial, final = 2.00976e-07 2.36872e-11 Final line search alpha, max atom move = 1 2.36872e-11 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049291 | 0.0049291 | 0.0049291 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Other | | 0.105 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 289561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289561 -198.17151 -198.17151 3.5865288e-06 -5.2097085e-05 2.2679562e-07 6.2629876e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289561 -198.17151 -198.17151 3.5865288e-06 -5.2097085e-05 2.2679562e-07 6.2629876e-05 -198.17151 0 289600 -198.17151 -198.17151 3.0091561e-09 -2.1520513e-08 2.8134227e-08 2.4137546e-09 -198.17151 0 289700 -198.17151 -198.17151 -2.6961812e-09 -2.6519569e-09 -1.8977566e-09 -3.5388302e-09 -198.17151 0 289800 -198.17151 -198.17151 -1.7598929e-09 -1.384611e-09 -8.1976333e-10 -3.0753043e-09 -198.17151 0 289848 -198.17151 -198.17151 1.164509e-09 1.7334404e-09 1.3625662e-09 3.975205e-10 -198.17151 0 Loop time of 4.68087 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510388 -198.171510388 -198.171510388 Force two-norm initial, final = 2.7024e-07 7.65631e-12 Force max component initial, final = 2.0098e-07 5.56262e-12 Final line search alpha, max atom move = 1 5.56262e-12 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.406 | 4.406 | 4.406 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034697 | 0.034697 | 0.034697 | 0.0 | 0.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.01 Other | | 0.2395 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 289848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289848 -198.17151 -198.17151 3.5826516e-06 -5.208734e-05 2.1866035e-07 6.2616635e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289848 -198.17151 -198.17151 3.5826516e-06 -5.208734e-05 2.1866035e-07 6.2616635e-05 -198.17151 0 289900 -198.17151 -198.17151 4.8379989e-08 -7.454711e-07 -3.5774899e-07 1.2483601e-06 -198.17151 0 290000 -198.17151 -198.17151 -2.8208913e-08 -1.0948165e-08 -2.0537919e-08 -5.3140655e-08 -198.17151 0 290100 -198.17151 -198.17151 -4.4714748e-10 -4.7939869e-11 -2.2721095e-10 -1.0662916e-09 -198.17151 0 290157 -198.17151 -198.17151 1.5242423e-09 4.1098428e-09 3.0331913e-11 4.3255228e-10 -198.17151 0 Loop time of 5.04987 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151038 -198.17151038 -198.17151038 Force two-norm initial, final = 2.70188e-07 1.34152e-11 Force max component initial, final = 2.00937e-07 1.31885e-11 Final line search alpha, max atom move = 1 1.31885e-11 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6973 | 4.6973 | 4.6973 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072246 | 0.072246 | 0.072246 | 0.0 | 1.43 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.2796 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 290157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290157 -198.17151 -198.17151 3.5820035e-06 -5.2076461e-05 2.1207614e-07 6.2610395e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290157 -198.17151 -198.17151 3.5820035e-06 -5.2076461e-05 2.1207614e-07 6.2610395e-05 -198.17151 0 290200 -198.17151 -198.17151 6.2144744e-06 6.0399142e-06 6.5079967e-06 6.0955121e-06 -198.17151 0 290300 -198.17151 -198.17151 2.1531166e-08 1.1014086e-08 2.6838664e-08 2.6740749e-08 -198.17151 0 290395 -198.17151 -198.17151 -2.4659616e-10 -2.6506121e-10 5.4500571e-10 -1.019733e-09 -198.17151 0 Loop time of 3.91438 on 1 procs for 238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510373 -198.171510373 -198.171510373 Force two-norm initial, final = 2.70151e-07 3.99002e-12 Force max component initial, final = 2.00917e-07 3.27233e-12 Final line search alpha, max atom move = 1 3.27233e-12 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5967 | 3.5967 | 3.5967 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048458 | 0.048458 | 0.048458 | 0.0 | 1.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.01 Other | | 0.2686 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 290395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290395 -198.17151 -198.17151 3.5792347e-06 -5.2072401e-05 2.0742215e-07 6.2602683e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290395 -198.17151 -198.17151 3.5792347e-06 -5.2072401e-05 2.0742215e-07 6.2602683e-05 -198.17151 0 290400 -198.17151 -198.17151 -8.3563264e-07 -1.447611e-06 -4.3868899e-07 -6.2059791e-07 -198.17151 0 290500 -198.17151 -198.17151 -2.0237425e-08 -1.8828858e-08 -2.9747924e-08 -1.2135494e-08 -198.17151 0 290576 -198.17151 -198.17151 -4.129396e-09 3.4745878e-09 -1.7719335e-09 -1.4090842e-08 -198.17151 0 Loop time of 2.96563 on 1 procs for 181 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510366 -198.171510366 -198.171510366 Force two-norm initial, final = 2.70125e-07 4.69755e-11 Force max component initial, final = 2.00892e-07 4.52176e-11 Final line search alpha, max atom move = 1 4.52176e-11 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7326 | 2.7326 | 2.7326 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 3.46 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Other | | 0.1299 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 290576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290576 -198.17151 -198.17151 3.5743239e-06 -5.2060212e-05 1.9984867e-07 6.2583335e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290576 -198.17151 -198.17151 3.5743239e-06 -5.2060212e-05 1.9984867e-07 6.2583335e-05 -198.17151 0 290599 -198.17151 -198.17151 1.587067e-07 -4.0574552e-06 -3.2918221e-06 7.8253973e-06 -198.17151 0 Loop time of 0.378639 on 1 procs for 23 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 = -198.171510359 -198.171510359 -198.171510359 Force two-norm initial, final = 2.70054e-07 3.0652e-08 Force max component initial, final = 2.0083e-07 2.51118e-08 Final line search alpha, max atom move = 1 2.51118e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37396 | 0.37396 | 0.37396 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Other | | 0.00351 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 290599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290599 -198.17151 -198.17151 3.7361591e-06 -5.6112652e-05 -3.0954056e-06 7.0416534e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290599 -198.17151 -198.17151 3.7361591e-06 -5.6112652e-05 -3.0954056e-06 7.0416534e-05 -198.17151 0 290600 -198.17151 -198.17151 -3.2984846e-06 -4.348733e-06 4.1931381e-06 -9.7398589e-06 -198.17151 0 290700 -198.17151 -198.17151 4.325557e-08 -2.9845589e-08 -1.2345739e-07 2.8306969e-07 -198.17151 0 290800 -198.17151 -198.17151 -1.4055229e-07 -1.682824e-07 -2.2890448e-07 -2.4469992e-08 -198.17151 0 290845 -198.17151 -198.17151 8.8717103e-09 2.1975935e-08 2.9560369e-08 -2.4921173e-08 -198.17151 0 Loop time of 4.00758 on 1 procs for 246 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510352 -198.171510352 -198.171510352 Force two-norm initial, final = 2.9715e-07 1.50108e-10 Force max component initial, final = 2.25967e-07 9.48594e-11 Final line search alpha, max atom move = 1 9.48594e-11 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7003 | 3.7003 | 3.7003 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 3.26 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.01 Other | | 0.1762 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 290845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290845 -198.17151 -198.17151 3.5853064e-06 -5.2024766e-05 2.2071757e-07 6.2559967e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290845 -198.17151 -198.17151 3.5853064e-06 -5.2024766e-05 2.2071757e-07 6.2559967e-05 -198.17151 0 290900 -198.17151 -198.17151 5.2121712e-09 -6.1220266e-09 -2.6148892e-08 4.7907433e-08 -198.17151 0 290903 -198.17151 -198.17151 -6.5724099e-07 -9.1140819e-07 -5.1359958e-07 -5.4671519e-07 -198.17151 0 Loop time of 0.94546 on 1 procs for 58 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510344 -198.171510344 -198.171510344 Force two-norm initial, final = 2.69928e-07 4.65076e-09 Force max component initial, final = 2.00755e-07 2.92472e-09 Final line search alpha, max atom move = 1 2.92472e-09 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85203 | 0.85203 | 0.85203 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 2.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Other | | 0.07005 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 290903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290903 -198.17151 -198.17151 2.9181804e-06 -5.2949715e-05 -3.2765561e-07 6.2031912e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290903 -198.17151 -198.17151 2.9181804e-06 -5.2949715e-05 -3.2765561e-07 6.2031912e-05 -198.17151 0 291000 -198.17151 -198.17151 -5.6694928e-09 -8.0919343e-09 -1.8317054e-09 -7.0848388e-09 -198.17151 0 291100 -198.17151 -198.17151 2.6309087e-09 2.8456161e-09 5.8547944e-10 4.4616306e-09 -198.17151 0 291200 -198.17151 -198.17151 6.1794691e-10 1.6599629e-09 3.6761024e-10 -1.7373244e-10 -198.17151 0 291285 -198.17151 -198.17151 6.1622349e-10 4.1869835e-10 4.3068505e-10 9.9928706e-10 -198.17151 0 Loop time of 6.24399 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510337 -198.171510337 -198.171510337 Force two-norm initial, final = 2.70536e-07 4.07462e-12 Force max component initial, final = 1.99061e-07 3.20672e-12 Final line search alpha, max atom move = 1 3.20672e-12 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7538 | 5.7538 | 5.7538 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055537 | 0.055537 | 0.055537 | 0.0 | 0.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.01 Other | | 0.4338 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 291285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291285 -198.17151 -198.17151 3.5750177e-06 -5.2029452e-05 1.8116032e-07 6.2573344e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291285 -198.17151 -198.17151 3.5750177e-06 -5.2029452e-05 1.8116032e-07 6.2573344e-05 -198.17151 0 291300 -198.17151 -198.17151 2.8990671e-08 3.681464e-08 1.9901684e-08 3.025569e-08 -198.17151 0 291400 -198.17151 -198.17151 1.7245493e-07 -4.5455429e-08 7.8528528e-07 -2.2246505e-07 -198.17151 0 291500 -198.17151 -198.17151 1.0270003e-08 1.4683438e-08 -8.8843384e-09 2.5010911e-08 -198.17151 0 291553 -198.17151 -198.17151 -4.2250666e-09 -4.7596536e-09 -6.9154437e-10 -7.2240019e-09 -198.17151 0 Loop time of 4.40303 on 1 procs for 268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151033 -198.17151033 -198.17151033 Force two-norm initial, final = 2.69968e-07 3.25448e-11 Force max component initial, final = 2.00798e-07 2.31819e-11 Final line search alpha, max atom move = 1 2.31819e-11 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1521 | 4.1521 | 4.1521 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070469 | 0.070469 | 0.070469 | 0.0 | 1.60 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.01 Other | | 0.1798 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 291553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291553 -198.17151 -198.17151 3.5691339e-06 -5.2026228e-05 1.7476854e-07 6.2558861e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291553 -198.17151 -198.17151 3.5691339e-06 -5.2026228e-05 1.7476854e-07 6.2558861e-05 -198.17151 0 291600 -198.17151 -198.17151 1.0668374e-08 -1.7491845e-06 3.2466389e-06 -1.4654492e-06 -198.17151 0 291700 -198.17151 -198.17151 -5.7877921e-09 -6.5280833e-09 -4.9701156e-09 -5.8651776e-09 -198.17151 0 291794 -198.17151 -198.17151 -8.1700261e-09 -5.7803972e-09 -9.1005437e-09 -9.6291375e-09 -198.17151 0 Loop time of 3.98086 on 1 procs for 241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510323 -198.171510323 -198.171510323 Force two-norm initial, final = 2.69926e-07 4.71215e-11 Force max component initial, final = 2.00752e-07 3.09e-11 Final line search alpha, max atom move = 1 3.09e-11 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5313 | 3.5313 | 3.5313 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13447 | 0.13447 | 0.13447 | 0.0 | 3.38 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.01 Other | | 0.3146 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 291794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291794 -198.17151 -198.17151 3.5641848e-06 -5.201871e-05 1.6110521e-07 6.2550159e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291794 -198.17151 -198.17151 3.5641848e-06 -5.201871e-05 1.6110521e-07 6.2550159e-05 -198.17151 0 291800 -198.17151 -198.17151 2.6442543e-05 2.6932052e-05 3.2338186e-05 2.0057392e-05 -198.17151 0 291869 -198.17151 -198.17151 -2.9822442e-09 -3.1038143e-08 9.408142e-09 1.2683269e-08 -198.17151 0 Loop time of 1.22515 on 1 procs for 75 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171510316 -198.171510316 -198.171510316 Force two-norm initial, final = 2.6989e-07 1.10101e-09 Force max component initial, final = 2.00724e-07 3.76599e-10 Final line search alpha, max atom move = 0.5 1.883e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038428 | 0.0038428 | 0.0038428 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Other | | 0.1095 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 291869 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291869 -198.17151 -198.17151 3.5683778e-06 -5.2035528e-05 1.7441423e-07 6.2566247e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291869 -198.17151 -198.17151 3.5683778e-06 -5.2035528e-05 1.7441423e-07 6.2566247e-05 -198.17151 0 291900 -198.17151 -198.17151 2.4361011e-06 2.756102e-06 2.6630467e-06 1.8891547e-06 -198.17151 0 291946 -198.17151 -198.17151 6.7654525e-08 1.9986075e-07 2.7144536e-07 -2.6834253e-07 -198.17151 0 Loop time of 1.25048 on 1 procs for 77 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510309 -198.171510309 -198.171510309 Force two-norm initial, final = 2.69935e-07 2.68046e-09 Force max component initial, final = 2.00776e-07 8.7107e-10 Final line search alpha, max atom move = 1 8.7107e-10 Iterations, force evaluations = 77 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1571 | 1.1571 | 1.1571 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037267 | 0.0037267 | 0.0037267 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Other | | 0.08947 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 291946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291946 -198.17151 -198.17151 3.6379979e-06 -5.1796192e-05 4.3121926e-07 6.2278966e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291946 -198.17151 -198.17151 3.6379979e-06 -5.1796192e-05 4.3121926e-07 6.2278966e-05 -198.17151 0 291966 -198.17151 -198.17151 -1.0950558e-08 -5.62367e-07 -1.05909e-06 1.5886054e-06 -198.17151 0 Loop time of 0.351087 on 1 procs for 20 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 = -198.171510301 -198.171510301 -198.171510301 Force two-norm initial, final = 2.68758e-07 9.14312e-09 Force max component initial, final = 1.99854e-07 5.09785e-09 Final line search alpha, max atom move = 1 5.09785e-09 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32654 | 0.32654 | 0.32654 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Other | | 0.02346 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 291966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291966 -198.17151 -198.17151 3.5583818e-06 -5.2549955e-05 -9.0454736e-07 6.4129648e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291966 -198.17151 -198.17151 3.5583818e-06 -5.2549955e-05 -9.0454736e-07 6.4129648e-05 -198.17151 0 292000 -198.17151 -198.17151 1.0808659e-06 6.5828897e-07 2.7147719e-06 -1.3046317e-07 -198.17151 0 292076 -198.17151 -198.17151 -6.0280833e-08 -1.7088108e-07 -2.0881459e-07 1.9885317e-07 -198.17151 0 Loop time of 1.81372 on 1 procs for 110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510294 -198.171510294 -198.171510294 Force two-norm initial, final = 2.74805e-07 1.08898e-09 Force max component initial, final = 2.05793e-07 6.70088e-10 Final line search alpha, max atom move = 1 6.70088e-10 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6891 | 1.6891 | 1.6891 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 1.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Other | | 0.09847 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292076 -198.17151 -198.17151 3.5080207e-06 -5.2150032e-05 -5.9477658e-08 6.2733572e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292076 -198.17151 -198.17151 3.5080207e-06 -5.2150032e-05 -5.9477658e-08 6.2733572e-05 -198.17151 0 292100 -198.17151 -198.17151 -6.2713992e-08 1.3605938e-07 -7.493869e-08 -2.4926267e-07 -198.17151 0 292200 -198.17151 -198.17151 3.6065258e-08 -4.1141434e-07 4.4177002e-07 7.7840095e-08 -198.17151 0 292261 -198.17151 -198.17151 -1.9689656e-08 -1.2712557e-07 4.826957e-08 1.9787035e-08 -198.17151 0 Loop time of 2.99702 on 1 procs for 185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510287 -198.171510287 -198.171510287 Force two-norm initial, final = 2.70589e-07 4.42442e-10 Force max component initial, final = 2.01312e-07 4.07947e-10 Final line search alpha, max atom move = 1 4.07947e-10 Iterations, force evaluations = 185 369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7882 | 2.7882 | 2.7882 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 0.84 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.01 Other | | 0.1831 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292261 -198.17151 -198.17151 3.5476289e-06 -5.2097749e-05 1.9236754e-07 6.2548269e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292261 -198.17151 -198.17151 3.5476289e-06 -5.2097749e-05 1.9236754e-07 6.2548269e-05 -198.17151 0 292300 -198.17151 -198.17151 -1.4785259e-07 3.0290634e-07 -3.7893802e-07 -3.6752608e-07 -198.17151 0 292372 -198.17151 -198.17151 1.6095873e-09 5.3522497e-09 1.4675483e-08 -1.5198971e-08 -198.17151 0 Loop time of 1.79341 on 1 procs for 111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151028 -198.17151028 -198.17151028 Force two-norm initial, final = 2.70042e-07 7.15698e-11 Force max component initial, final = 2.00718e-07 4.87736e-11 Final line search alpha, max atom move = 1 4.87736e-11 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6891 | 1.6891 | 1.6891 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 1.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Other | | 0.07814 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292372 -198.17151 -198.17151 3.5679134e-06 -5.1956875e-05 1.5359247e-07 6.2507023e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292372 -198.17151 -198.17151 3.5679134e-06 -5.1956875e-05 1.5359247e-07 6.2507023e-05 -198.17151 0 292389 -198.17151 -198.17151 -3.5222375e-08 5.558411e-07 -2.8139025e-07 -3.8011797e-07 -198.17151 0 Loop time of 0.284869 on 1 procs for 17 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 = -198.171510273 -198.171510273 -198.171510273 Force two-norm initial, final = 2.69664e-07 7.31062e-09 Force max component initial, final = 2.00586e-07 2.53522e-09 Final line search alpha, max atom move = 1 2.53522e-09 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26101 | 0.26101 | 0.26101 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Other | | 0.023 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292389 -198.17151 -198.17151 3.5300532e-06 -5.1397942e-05 -1.4774504e-07 6.2135847e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292389 -198.17151 -198.17151 3.5300532e-06 -5.1397942e-05 -1.4774504e-07 6.2135847e-05 -198.17151 0 292400 -198.17151 -198.17151 3.7295507e-05 3.3945652e-05 4.6374841e-05 3.1566028e-05 -198.17151 0 292462 -198.17151 -198.17151 1.0051125e-07 1.0754715e-07 1.0118394e-07 9.2802652e-08 -198.17151 0 Loop time of 1.20276 on 1 procs for 73 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 = -198.171510266 -198.171510266 -198.171510266 Force two-norm initial, final = 2.67758e-07 1.96449e-09 Force max component initial, final = 1.99394e-07 5.65923e-10 Final line search alpha, max atom move = 0.5 2.82961e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036309 | 0.0036309 | 0.0036309 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Other | | 0.08464 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292462 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292462 -198.17151 -198.17151 3.664797e-06 -5.1837723e-05 2.2960458e-07 6.260251e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292462 -198.17151 -198.17151 3.664797e-06 -5.1837723e-05 2.2960458e-07 6.260251e-05 -198.17151 0 292500 -198.17151 -198.17151 -3.1757397e-06 -3.7615001e-06 -1.1671918e-05 5.9061987e-06 -198.17151 0 292600 -198.17151 -198.17151 -3.7605854e-09 -4.3622903e-09 -2.2545012e-09 -4.6649645e-09 -198.17151 0 292700 -198.17151 -198.17151 7.4451012e-11 -5.3318953e-10 2.9346815e-10 4.6307441e-10 -198.17151 0 292786 -198.17151 -198.17151 1.9280889e-10 3.9413651e-10 -3.1985545e-11 2.162757e-10 -198.17151 0 Loop time of 5.29763 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510258 -198.171510258 -198.171510258 Force two-norm initial, final = 2.69702e-07 1.57444e-12 Force max component initial, final = 2.00892e-07 1.26479e-12 Final line search alpha, max atom move = 1 1.26479e-12 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9543 | 4.9543 | 4.9543 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11794 | 0.11794 | 0.11794 | 0.0 | 2.23 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.01 Other | | 0.2246 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292786 -198.17151 -198.17151 3.5634538e-06 -5.1936421e-05 1.2316464e-07 6.2503617e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292786 -198.17151 -198.17151 3.5634538e-06 -5.1936421e-05 1.2316464e-07 6.2503617e-05 -198.17151 0 292799 -198.17151 -198.17151 -1.8569853e-08 -4.805636e-07 -3.9517461e-07 8.2002865e-07 -198.17151 0 Loop time of 0.212715 on 1 procs for 13 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510251 -198.171510251 -198.171510251 Force two-norm initial, final = 2.69614e-07 9.78842e-09 Force max component initial, final = 2.00575e-07 3.69159e-09 Final line search alpha, max atom move = 1 3.69159e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21004 | 0.21004 | 0.21004 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.01 Other | | 0.001998 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292799 -198.17151 -198.17151 3.5436619e-06 -5.2408921e-05 -2.7727881e-07 6.3317186e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292799 -198.17151 -198.17151 3.5436619e-06 -5.2408921e-05 -2.7727881e-07 6.3317186e-05 -198.17151 0 292800 -198.17151 -198.17151 -3.2497386e-06 -3.6346192e-06 4.1397162e-06 -1.0254313e-05 -198.17151 0 292889 -198.17151 -198.17151 9.3884692e-09 7.6135819e-09 -2.8855498e-08 4.9407324e-08 -198.17151 0 Loop time of 1.48879 on 1 procs for 90 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510244 -198.171510244 -198.171510244 Force two-norm initial, final = 2.72649e-07 1.86834e-10 Force max component initial, final = 2.03185e-07 1.58548e-10 Final line search alpha, max atom move = 1 1.58548e-10 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044725 | 0.0044725 | 0.0044725 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Other | | 0.1362 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 292889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292889 -198.17151 -198.17151 3.5706673e-06 -5.1912262e-05 8.3913008e-08 6.2540351e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292889 -198.17151 -198.17151 3.5706673e-06 -5.1912262e-05 8.3913008e-08 6.2540351e-05 -198.17151 0 292900 -198.17151 -198.17151 -4.4248159e-06 -4.4212028e-06 -4.4110357e-06 -4.4422091e-06 -198.17151 0 293000 -198.17151 -198.17151 -1.3269986e-08 4.3647209e-10 -1.1056617e-08 -2.9189814e-08 -198.17151 0 293100 -198.17151 -198.17151 -1.5175233e-10 -7.0860685e-10 2.7083679e-10 -1.7486934e-11 -198.17151 0 293114 -198.17151 -198.17151 3.8253966e-10 -3.3550422e-11 1.2021438e-09 -2.0974415e-11 -198.17151 0 Loop time of 3.6675 on 1 procs for 225 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510237 -198.171510237 -198.171510237 Force two-norm initial, final = 2.69654e-07 4.03584e-12 Force max component initial, final = 2.00692e-07 3.85769e-12 Final line search alpha, max atom move = 1 3.85769e-12 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4011 | 3.4011 | 3.4011 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 2.97 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.01 Other | | 0.1569 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293114 -198.17151 -198.17151 3.5605957e-06 -5.1911535e-05 1.0868795e-07 6.2484635e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293114 -198.17151 -198.17151 3.5605957e-06 -5.1911535e-05 1.0868795e-07 6.2484635e-05 -198.17151 0 293150 -198.17151 -198.17151 3.8215834e-07 4.0922906e-07 3.5002661e-07 3.8721935e-07 -198.17151 0 Loop time of 0.606621 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151023 -198.17151023 -198.17151023 Force two-norm initial, final = 2.69519e-07 4.08406e-09 Force max component initial, final = 2.00514e-07 1.44404e-09 Final line search alpha, max atom move = 1 1.44404e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56645 | 0.56645 | 0.56645 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Other | | 0.03823 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293150 -198.17151 -198.17151 3.9413504e-06 -5.1493795e-05 4.5230362e-07 6.2865542e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293150 -198.17151 -198.17151 3.9413504e-06 -5.1493795e-05 4.5230362e-07 6.2865542e-05 -198.17151 0 293200 -198.17151 -198.17151 3.3172425e-06 -1.0985432e-07 6.6491747e-06 3.4124071e-06 -198.17151 0 293228 -198.17151 -198.17151 4.2220492e-06 7.4899452e-06 1.8473105e-07 4.9914713e-06 -198.17151 0 Loop time of 1.27269 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510223 -198.171510223 -198.171510223 Force two-norm initial, final = 2.69626e-07 2.91442e-08 Force max component initial, final = 2.01736e-07 2.40353e-08 Final line search alpha, max atom move = 1 2.40353e-08 Iterations, force evaluations = 78 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060847 | 0.060847 | 0.060847 | 0.0 | 4.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Other | | 0.1096 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293228 -198.17151 -198.17151 7.7802407e-06 -4.4404628e-05 2.8178196e-07 6.7463568e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293228 -198.17151 -198.17151 7.7802407e-06 -4.4404628e-05 2.8178196e-07 6.7463568e-05 -198.17151 0 293294 -198.17151 -198.17151 -2.1165702e-06 -1.1146146e-06 -3.8934135e-06 -1.3416826e-06 -198.17151 0 Loop time of 1.10319 on 1 procs for 66 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 = -198.171510216 -198.171510216 -198.171510216 Force two-norm initial, final = 2.68091e-07 1.38135e-08 Force max component initial, final = 2.16491e-07 1.2494e-08 Final line search alpha, max atom move = 1 1.2494e-08 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Other | | 0.07151 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293294 -198.17151 -198.17151 1.4406087e-06 -5.300074e-05 -3.8016017e-06 6.1124168e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293294 -198.17151 -198.17151 1.4406087e-06 -5.300074e-05 -3.8016017e-06 6.1124168e-05 -198.17151 0 293300 -198.17151 -198.17151 -1.8879494e-05 -2.1747588e-05 -1.6289179e-05 -1.8601715e-05 -198.17151 0 293354 -198.17151 -198.17151 3.5101166e-08 2.5500277e-07 -2.0051281e-07 5.0813537e-08 -198.17151 0 Loop time of 0.993804 on 1 procs for 60 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510208 -198.171510208 -198.171510208 Force two-norm initial, final = 2.68729e-07 2.5601e-09 Force max component initial, final = 1.96148e-07 8.18306e-10 Final line search alpha, max atom move = 1 8.18306e-10 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90387 | 0.90387 | 0.90387 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 1.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Other | | 0.07049 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293354 -198.17151 -198.17151 3.5912445e-06 -5.1622673e-05 -1.1393969e-07 6.2510347e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293354 -198.17151 -198.17151 3.5912445e-06 -5.1622673e-05 -1.1393969e-07 6.2510347e-05 -198.17151 0 293400 -198.17151 -198.17151 -3.7933903e-08 3.2490268e-06 1.2717272e-05 -1.6080101e-05 -198.17151 0 293416 -198.17151 -198.17151 -3.5267169e-06 -5.5524507e-06 -5.1531752e-06 1.2547507e-07 -198.17151 0 Loop time of 1.03516 on 1 procs for 62 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510201 -198.171510201 -198.171510201 Force two-norm initial, final = 2.69037e-07 2.43947e-08 Force max component initial, final = 2.00596e-07 1.78179e-08 Final line search alpha, max atom move = 1 1.78179e-08 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96524 | 0.96524 | 0.96524 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023435 | 0.023435 | 0.023435 | 0.0 | 2.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Other | | 0.04632 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293416 -198.17151 -198.17151 2.8458128e-08 -5.742161e-05 -5.0717793e-06 6.2578764e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293416 -198.17151 -198.17151 2.8458128e-08 -5.742161e-05 -5.0717793e-06 6.2578764e-05 -198.17151 0 293500 -198.17151 -198.17151 -1.96407e-09 -4.2171218e-09 6.3212658e-10 -2.3072147e-09 -198.17151 0 293514 -198.17151 -198.17151 -1.096333e-09 6.123303e-09 -2.7849523e-09 -6.6273495e-09 -198.17151 0 Loop time of 1.60265 on 1 procs for 98 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510194 -198.171510194 -198.171510194 Force two-norm initial, final = 2.81489e-07 3.15794e-11 Force max component initial, final = 2.00816e-07 2.12672e-11 Final line search alpha, max atom move = 1 2.12672e-11 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025174 | 0.025174 | 0.025174 | 0.0 | 1.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Other | | 0.076 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293514 -198.17151 -198.17151 3.5530396e-06 -5.1854576e-05 7.3317286e-08 6.2440378e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293514 -198.17151 -198.17151 3.5530396e-06 -5.1854576e-05 7.3317286e-08 6.2440378e-05 -198.17151 0 293600 -198.17151 -198.17151 1.8762949e-08 2.2545212e-07 -2.0561918e-07 3.6455913e-08 -198.17151 0 293700 -198.17151 -198.17151 4.2484025e-10 -8.7360933e-10 1.3966962e-09 7.5143388e-10 -198.17151 0 293735 -198.17151 -198.17151 -4.0138098e-10 -7.3657869e-11 -5.6162961e-10 -5.6885547e-10 -198.17151 0 Loop time of 3.5758 on 1 procs for 221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510187 -198.171510187 -198.171510187 Force two-norm initial, final = 2.69299e-07 4.29983e-12 Force max component initial, final = 2.00372e-07 1.82546e-12 Final line search alpha, max atom move = 1 1.82546e-12 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3309 | 3.3309 | 3.3309 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071877 | 0.071877 | 0.071877 | 0.0 | 2.01 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.01 Other | | 0.1726 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293735 -198.17151 -198.17151 3.5527117e-06 -5.1852359e-05 7.0328351e-08 6.2440166e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293735 -198.17151 -198.17151 3.5527117e-06 -5.1852359e-05 7.0328351e-08 6.2440166e-05 -198.17151 0 293800 -198.17151 -198.17151 6.1053156e-06 6.0266826e-06 6.2010389e-06 6.0882252e-06 -198.17151 0 293811 -198.17151 -198.17151 -6.2868027e-08 -3.1431264e-07 -2.5993735e-07 3.8564591e-07 -198.17151 0 Loop time of 1.22648 on 1 procs for 76 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151018 -198.17151018 -198.17151018 Force two-norm initial, final = 2.69294e-07 2.15623e-09 Force max component initial, final = 2.00371e-07 1.23754e-09 Final line search alpha, max atom move = 0.5 6.1877e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1336 | 1.1336 | 1.1336 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044591 | 0.044591 | 0.044591 | 0.0 | 3.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Other | | 0.04807 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 293811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293811 -198.17151 -198.17151 3.4892571e-06 -5.2158106e-05 -1.9429035e-07 6.2820167e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293811 -198.17151 -198.17151 3.4892571e-06 -5.2158106e-05 -1.9429035e-07 6.2820167e-05 -198.17151 0 293900 -198.17151 -198.17151 6.2203489e-09 2.4110993e-08 1.1952757e-07 -1.2497752e-07 -198.17151 0 294000 -198.17151 -198.17151 3.221624e-09 9.1935857e-10 4.6270584e-09 4.1184549e-09 -198.17151 0 294100 -198.17151 -198.17151 4.9498076e-10 7.2803247e-10 7.9498857e-10 -3.8078754e-11 -198.17151 0 294105 -198.17151 -198.17151 -1.8755271e-09 -3.0589201e-09 -7.3286518e-10 -1.834796e-09 -198.17151 0 Loop time of 4.84913 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 = -198.171510173 -198.171510173 -198.171510173 Force two-norm initial, final = 2.70854e-07 1.36347e-11 Force max component initial, final = 2.0159e-07 9.8161e-12 Final line search alpha, max atom move = 1 9.8161e-12 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5805 | 4.5805 | 4.5805 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 0.72 Output | 0.020509 | 0.020509 | 0.020509 | 0.0 | 0.42 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.01 Other | | 0.2125 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 294105 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294105 -198.17151 -198.17151 3.5492275e-06 -5.1838407e-05 5.9704229e-08 6.2426385e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294105 -198.17151 -198.17151 3.5492275e-06 -5.1838407e-05 5.9704229e-08 6.2426385e-05 -198.17151 0 294200 -198.17151 -198.17151 8.1086021e-09 8.9051659e-09 7.9644576e-09 7.4561829e-09 -198.17151 0 294215 -198.17151 -198.17151 1.2966621e-09 2.2527557e-09 -2.9467526e-10 1.9319059e-09 -198.17151 0 Loop time of 1.79291 on 1 procs for 110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510166 -198.171510166 -198.171510166 Force two-norm initial, final = 2.69233e-07 1.29192e-11 Force max component initial, final = 2.00327e-07 7.22911e-12 Final line search alpha, max atom move = 1 7.22911e-12 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.709 | 1.709 | 1.709 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046251 | 0.046251 | 0.046251 | 0.0 | 2.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Other | | 0.03735 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 294215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294215 -198.17151 -198.17151 3.5513878e-06 -5.1824638e-05 5.4926562e-08 6.2423874e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294215 -198.17151 -198.17151 3.5513878e-06 -5.1824638e-05 5.4926562e-08 6.2423874e-05 -198.17151 0 294300 -198.17151 -198.17151 -3.9882537e-08 -6.050269e-07 2.1720401e-07 2.6817528e-07 -198.17151 0 294400 -198.17151 -198.17151 -6.9826931e-10 -1.8770859e-09 -1.7197913e-09 1.5020693e-09 -198.17151 0 294500 -198.17151 -198.17151 -4.5584324e-10 -5.9866539e-10 -6.4228461e-10 -1.2657972e-10 -198.17151 0 294555 -198.17151 -198.17151 -3.8530428e-10 -3.6610463e-10 -6.4955162e-10 -1.4025658e-10 -198.17151 0 Loop time of 5.58032 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510159 -198.171510159 -198.171510159 Force two-norm initial, final = 2.69199e-07 2.55901e-12 Force max component initial, final = 2.00319e-07 2.08442e-12 Final line search alpha, max atom move = 1 2.08442e-12 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1756 | 5.1756 | 5.1756 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098415 | 0.098415 | 0.098415 | 0.0 | 1.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.017023 | 0.017023 | 0.017023 | 0.0 | 0.31 Other | | 0.2892 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 294555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294555 -198.17151 -198.17151 3.5486957e-06 -5.1818821e-05 4.9363441e-08 6.2415545e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294555 -198.17151 -198.17151 3.5486957e-06 -5.1818821e-05 4.9363441e-08 6.2415545e-05 -198.17151 0 294600 -198.17151 -198.17151 -1.2667841e-06 -1.2084075e-06 -1.4415338e-06 -1.1504109e-06 -198.17151 0 Loop time of 0.750348 on 1 procs for 45 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510151 -198.171510151 -198.171510151 Force two-norm initial, final = 2.69168e-07 8.04098e-09 Force max component initial, final = 2.00292e-07 4.62589e-09 Final line search alpha, max atom move = 1 4.62589e-09 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74111 | 0.74111 | 0.74111 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Other | | 0.006877 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 294600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294600 -198.17151 -198.17151 2.281281e-06 -5.3018385e-05 -1.3967644e-06 6.1258992e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294600 -198.17151 -198.17151 2.281281e-06 -5.3018385e-05 -1.3967644e-06 6.1258992e-05 -198.17151 0 294700 -198.17151 -198.17151 4.6835152e-07 6.3155873e-07 -3.4960888e-08 8.0845673e-07 -198.17151 0 294800 -198.17151 -198.17151 -1.5571144e-08 -5.01812e-08 1.5464659e-09 1.9213025e-09 -198.17151 0 294900 -198.17151 -198.17151 5.9266012e-09 3.7804857e-08 -1.9117095e-08 -9.0795785e-10 -198.17151 0 295000 -198.17151 -198.17151 -3.1347428e-09 -2.2128294e-09 -7.6411284e-10 -6.4272861e-09 -198.17151 0 295100 -198.17151 -198.17151 -6.1236161e-10 -1.8631437e-09 4.6244193e-10 -4.363831e-10 -198.17151 0 295141 -198.17151 -198.17151 -4.6825251e-11 1.0872049e-10 -1.3479511e-10 -1.1440114e-10 -198.17151 0 Loop time of 8.82356 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 = -198.171510144 -198.171510144 -198.171510144 Force two-norm initial, final = 2.68904e-07 1.15347e-12 Force max component initial, final = 1.96581e-07 4.32559e-13 Final line search alpha, max atom move = 1 4.32559e-13 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1802 | 8.1802 | 8.1802 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 1.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.5341 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 295141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295141 -198.17151 -198.17151 3.5469829e-06 -5.1801437e-05 3.9387254e-08 6.2402998e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295141 -198.17151 -198.17151 3.5469829e-06 -5.1801437e-05 3.9387254e-08 6.2402998e-05 -198.17151 0 295200 -198.17151 -198.17151 3.9206538e-08 7.9722708e-08 3.7593408e-10 3.7520971e-08 -198.17151 0 295272 -198.17151 -198.17151 -2.4128696e-09 -2.485893e-09 -1.989407e-09 -2.7633088e-09 -198.17151 0 Loop time of 2.16683 on 1 procs for 131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510137 -198.171510137 -198.171510137 Force two-norm initial, final = 2.69103e-07 1.69487e-11 Force max component initial, final = 2.00252e-07 8.86748e-12 Final line search alpha, max atom move = 1 8.86748e-12 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 1.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Other | | 0.1711 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 295272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295272 -198.17151 -198.17151 3.5436421e-06 -5.1795576e-05 3.2323982e-08 6.2394178e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295272 -198.17151 -198.17151 3.5436421e-06 -5.1795576e-05 3.2323982e-08 6.2394178e-05 -198.17151 0 295300 -198.17151 -198.17151 -3.8274081e-06 -9.6498714e-07 -6.8650487e-06 -3.6521884e-06 -198.17151 0 295400 -198.17151 -198.17151 -7.6924318e-10 -1.6605913e-09 3.0200768e-10 -9.4914588e-10 -198.17151 0 295424 -198.17151 -198.17151 -2.6271951e-09 -4.6117783e-09 8.2034553e-11 -3.3518415e-09 -198.17151 0 Loop time of 2.52206 on 1 procs for 152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17151013 -198.17151013 -198.17151013 Force two-norm initial, final = 2.6907e-07 2.0301e-11 Force max component initial, final = 2.00223e-07 1.47992e-11 Final line search alpha, max atom move = 1 1.47992e-11 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2867 | 2.2867 | 2.2867 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08921 | 0.08921 | 0.08921 | 0.0 | 3.54 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Other | | 0.1458 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 295424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295424 -198.17151 -198.17151 3.5424143e-06 -5.1789191e-05 2.9185656e-08 6.2387248e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295424 -198.17151 -198.17151 3.5424143e-06 -5.1789191e-05 2.9185656e-08 6.2387248e-05 -198.17151 0 295500 -198.17151 -198.17151 -6.6819631e-07 -3.1629421e-06 -1.4780397e-06 2.6363929e-06 -198.17151 0 295586 -198.17151 -198.17151 4.4676199e-09 4.2313014e-09 5.3037147e-09 3.8678437e-09 -198.17151 0 Loop time of 2.64314 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510123 -198.171510123 -198.171510123 Force two-norm initial, final = 2.6904e-07 3.31736e-11 Force max component initial, final = 2.00201e-07 1.70197e-11 Final line search alpha, max atom move = 1 1.70197e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.398 | 2.398 | 2.398 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048781 | 0.048781 | 0.048781 | 0.0 | 1.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Other | | 0.196 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 295586 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295586 -198.17151 -198.17151 3.5484815e-06 -5.1771938e-05 2.9127544e-08 6.2388255e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295586 -198.17151 -198.17151 3.5484815e-06 -5.1771938e-05 2.9127544e-08 6.2388255e-05 -198.17151 0 295600 -198.17151 -198.17151 -4.0819038e-06 -2.1683237e-05 1.4427087e-05 -4.9895618e-06 -198.17151 0 295686 -198.17151 -198.17151 6.4649276e-09 6.3145283e-09 5.922536e-09 7.1577185e-09 -198.17151 0 Loop time of 1.64816 on 1 procs for 100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510116 -198.171510116 -198.171510116 Force two-norm initial, final = 2.6901e-07 4.72549e-11 Force max component initial, final = 2.00204e-07 2.29692e-11 Final line search alpha, max atom move = 1 2.29692e-11 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058051 | 0.058051 | 0.058051 | 0.0 | 3.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.0206 | 0.0206 | 0.0206 | 0.0 | 1.25 Other | | 0.07667 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 295686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295686 -198.17151 -198.17151 3.5494521e-06 -5.1761398e-05 2.4540334e-08 6.2385214e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295686 -198.17151 -198.17151 3.5494521e-06 -5.1761398e-05 2.4540334e-08 6.2385214e-05 -198.17151 0 295700 -198.17151 -198.17151 5.466821e-08 1.0314187e-05 -9.9585878e-06 -1.9159462e-07 -198.17151 0 295800 -198.17151 -198.17151 6.1718238e-08 6.7702249e-08 7.5951561e-08 4.1500904e-08 -198.17151 0 295900 -198.17151 -198.17151 1.5107627e-09 1.2177072e-09 3.7007534e-09 -3.8617232e-10 -198.17151 0 295918 -198.17151 -198.17151 -1.5940638e-10 6.6345714e-10 -6.4260247e-10 -4.9907383e-10 -198.17151 0 Loop time of 3.77126 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510109 -198.171510109 -198.171510109 Force two-norm initial, final = 2.68979e-07 3.98785e-12 Force max component initial, final = 2.00195e-07 2.12904e-12 Final line search alpha, max atom move = 1 2.12904e-12 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.508 | 3.508 | 3.508 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052146 | 0.052146 | 0.052146 | 0.0 | 1.38 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Other | | 0.2106 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 295918 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295918 -198.17151 -198.17151 3.5418239e-06 -5.1758615e-05 1.2766259e-08 6.237132e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295918 -198.17151 -198.17151 3.5418239e-06 -5.1758615e-05 1.2766259e-08 6.237132e-05 -198.17151 0 296000 -198.17151 -198.17151 -7.2331418e-10 1.468846e-07 -2.2394788e-07 7.4893338e-08 -198.17151 0 296100 -198.17151 -198.17151 -6.2382621e-11 6.9314381e-11 -3.1151972e-10 5.5057476e-11 -198.17151 0 296174 -198.17151 -198.17151 8.6116322e-11 -1.0423676e-09 2.139035e-10 1.086813e-09 -198.17151 0 Loop time of 4.18923 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510102 -198.171510102 -198.171510102 Force two-norm initial, final = 2.68942e-07 5.28591e-12 Force max component initial, final = 2.0015e-07 3.48759e-12 Final line search alpha, max atom move = 1 3.48759e-12 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.835 | 3.835 | 3.835 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 1.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.01 Other | | 0.3004 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 296174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296174 -198.17151 -198.17151 3.5410734e-06 -5.1751789e-05 8.3738335e-09 6.2366635e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296174 -198.17151 -198.17151 3.5410734e-06 -5.1751789e-05 8.3738335e-09 6.2366635e-05 -198.17151 0 296200 -198.17151 -198.17151 3.0560371e-06 3.2373351e-06 2.9132138e-06 3.0175624e-06 -198.17151 0 296300 -198.17151 -198.17151 -3.0575658e-08 -9.5767578e-08 5.0436971e-09 -1.0030917e-09 -198.17151 0 296400 -198.17151 -198.17151 2.8489362e-09 -8.0676367e-09 1.9359237e-09 1.4678522e-08 -198.17151 0 296500 -198.17151 -198.17151 -1.2483345e-09 -1.0304126e-09 -8.2371442e-10 -1.8908766e-09 -198.17151 0 296577 -198.17151 -198.17151 4.6449835e-10 3.1025365e-10 3.6831894e-10 7.1492247e-10 -198.17151 0 Loop time of 6.61619 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510095 -198.171510095 -198.171510095 Force two-norm initial, final = 2.68916e-07 4.90205e-12 Force max component initial, final = 2.00135e-07 2.29419e-12 Final line search alpha, max atom move = 1 2.29419e-12 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0979 | 6.0979 | 6.0979 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 1.65 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.01 Other | | 0.4079 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 296577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296577 -198.17151 -198.17151 3.5404054e-06 -5.1742041e-05 3.2596665e-09 6.2359997e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296577 -198.17151 -198.17151 3.5404054e-06 -5.1742041e-05 3.2596665e-09 6.2359997e-05 -198.17151 0 296600 -198.17151 -198.17151 -1.3311751e-08 6.4553718e-07 4.7412329e-07 -1.1595957e-06 -198.17151 0 296700 -198.17151 -198.17151 1.7406836e-08 5.2395013e-08 -3.386068e-08 3.3686176e-08 -198.17151 0 296800 -198.17151 -198.17151 2.4244346e-08 4.0962999e-08 4.1719873e-09 2.7598052e-08 -198.17151 0 296822 -198.17151 -198.17151 2.3568517e-08 2.931563e-08 2.6321012e-08 1.5068909e-08 -198.17151 0 Loop time of 4.01456 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510088 -198.171510088 -198.171510088 Force two-norm initial, final = 2.68881e-07 1.50407e-10 Force max component initial, final = 2.00114e-07 9.40741e-11 Final line search alpha, max atom move = 1 9.40741e-11 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6914 | 3.6914 | 3.6914 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089408 | 0.089408 | 0.089408 | 0.0 | 2.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Other | | 0.2331 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 296822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296822 -198.17151 -198.17151 3.562503e-06 -5.1704568e-05 2.4005498e-08 6.2368072e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296822 -198.17151 -198.17151 3.562503e-06 -5.1704568e-05 2.4005498e-08 6.2368072e-05 -198.17151 0 296894 -198.17151 -198.17151 2.1004747e-09 3.1042601e-08 -2.7791855e-08 3.0506791e-09 -198.17151 0 Loop time of 1.17996 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17151008 -198.17151008 -198.17151008 Force two-norm initial, final = 2.68825e-07 1.07131e-09 Force max component initial, final = 2.0014e-07 3.08724e-10 Final line search alpha, max atom move = 0.5 1.54362e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035741 | 0.0035741 | 0.0035741 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Other | | 0.07225 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 296894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296894 -198.17151 -198.17151 3.5400211e-06 -5.1694367e-05 -3.5343154e-08 6.2349774e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296894 -198.17151 -198.17151 3.5400211e-06 -5.1694367e-05 -3.5343154e-08 6.2349774e-05 -198.17151 0 296900 -198.17151 -198.17151 -7.2112822e-06 -6.3943496e-06 -7.3283021e-06 -7.9111949e-06 -198.17151 0 297000 -198.17151 -198.17151 -1.3401485e-07 -7.8434551e-08 -1.1156682e-07 -2.1204318e-07 -198.17151 0 297100 -198.17151 -198.17151 -1.1082615e-08 -4.7642251e-08 -3.3256936e-08 4.7651341e-08 -198.17151 0 297200 -198.17151 -198.17151 4.7387698e-08 4.6160983e-08 4.4424708e-08 5.1577403e-08 -198.17151 0 297255 -198.17151 -198.17151 1.344777e-10 -1.3932935e-09 1.0637187e-09 7.3300783e-10 -198.17151 0 Loop time of 5.86891 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510073 -198.171510073 -198.171510073 Force two-norm initial, final = 2.68755e-07 6.73699e-12 Force max component initial, final = 2.00081e-07 4.47109e-12 Final line search alpha, max atom move = 1 4.47109e-12 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4448 | 5.4448 | 5.4448 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095185 | 0.095185 | 0.095185 | 0.0 | 1.62 Output | 0.020507 | 0.020507 | 0.020507 | 0.0 | 0.35 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.3077 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 297255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297255 -198.17151 -198.17151 3.5370478e-06 -5.1718372e-05 -1.1705373e-08 6.2341221e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297255 -198.17151 -198.17151 3.5370478e-06 -5.1718372e-05 -1.1705373e-08 6.2341221e-05 -198.17151 0 297300 -198.17151 -198.17151 -1.1454757e-06 -3.3079823e-06 -2.7624777e-07 1.4780278e-07 -198.17151 0 297400 -198.17151 -198.17151 5.5531519e-09 2.9066479e-08 -1.5242732e-08 2.8357082e-09 -198.17151 0 297419 -198.17151 -198.17151 3.347994e-09 1.9393691e-08 -1.9847263e-08 1.0497553e-08 -198.17151 0 Loop time of 2.67922 on 1 procs for 164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510066 -198.171510066 -198.171510066 Force two-norm initial, final = 2.68789e-07 9.72739e-11 Force max component initial, final = 2.00053e-07 6.369e-11 Final line search alpha, max atom move = 1 6.369e-11 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4249 | 2.4249 | 2.4249 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083258 | 0.0083258 | 0.0083258 | 0.0 | 0.31 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Other | | 0.2456 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 297419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297419 -198.17151 -198.17151 3.5392547e-06 -5.1689134e-05 -3.7810484e-08 6.2344708e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297419 -198.17151 -198.17151 3.5392547e-06 -5.1689134e-05 -3.7810484e-08 6.2344708e-05 -198.17151 0 297500 -198.17151 -198.17151 2.935253e-06 3.9916857e-07 8.1441081e-08 8.3251493e-06 -198.17151 0 297551 -198.17151 -198.17151 4.2023519e-09 2.3513132e-08 1.354064e-08 -2.4446716e-08 -198.17151 0 Loop time of 2.18485 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510059 -198.171510059 -198.171510059 Force two-norm initial, final = 2.68739e-07 1.24925e-10 Force max component initial, final = 2.00065e-07 7.84497e-11 Final line search alpha, max atom move = 1 7.84497e-11 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0233 | 2.0233 | 2.0233 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022844 | 0.022844 | 0.022844 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Other | | 0.1384 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 297551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297551 -198.17151 -198.17151 3.539081e-06 -5.1676523e-05 -9.7315734e-09 6.2303498e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297551 -198.17151 -198.17151 3.539081e-06 -5.1676523e-05 -9.7315734e-09 6.2303498e-05 -198.17151 0 297600 -198.17151 -198.17151 1.0441644e-06 6.8341968e-06 5.8725701e-07 -4.2889607e-06 -198.17151 0 297700 -198.17151 -198.17151 8.6943228e-08 1.1256124e-07 6.6249738e-08 8.201871e-08 -198.17151 0 297800 -198.17151 -198.17151 -9.1161659e-09 -5.802609e-09 -1.6239677e-08 -5.3062116e-09 -198.17151 0 297807 -198.17151 -198.17151 -3.7562539e-10 -8.1193675e-10 -1.6499723e-09 1.3350328e-09 -198.17151 0 Loop time of 4.22075 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510052 -198.171510052 -198.171510052 Force two-norm initial, final = 2.68617e-07 1.02236e-11 Force max component initial, final = 1.99932e-07 5.29477e-12 Final line search alpha, max atom move = 1 5.29477e-12 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8988 | 3.8988 | 3.8988 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090283 | 0.090283 | 0.090283 | 0.0 | 2.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Other | | 0.2311 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 297807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297807 -198.17151 -198.17151 3.5335116e-06 -5.1692335e-05 -3.012365e-08 6.2322993e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297807 -198.17151 -198.17151 3.5335116e-06 -5.1692335e-05 -3.012365e-08 6.2322993e-05 -198.17151 0 297900 -198.17151 -198.17151 -1.1659576e-06 -1.400197e-06 -1.2940749e-06 -8.0360094e-07 -198.17151 0 298000 -198.17151 -198.17151 -9.8268004e-09 -3.635125e-08 -7.6622159e-08 8.3493007e-08 -198.17151 0 298100 -198.17151 -198.17151 2.6265472e-08 3.391243e-08 3.7808451e-09 4.1103142e-08 -198.17151 0 298171 -198.17151 -198.17151 7.7156593e-08 1.8928623e-07 9.3337755e-08 -5.1154207e-08 -198.17151 0 Loop time of 5.93721 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510045 -198.171510045 -198.171510045 Force two-norm initial, final = 2.68693e-07 6.97714e-10 Force max component initial, final = 1.99995e-07 6.07421e-10 Final line search alpha, max atom move = 1 6.07421e-10 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5814 | 5.5814 | 5.5814 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079185 | 0.079185 | 0.079185 | 0.0 | 1.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.021184 | 0.021184 | 0.021184 | 0.0 | 0.36 Other | | 0.2553 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 298171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298171 -198.17151 -198.17151 3.6100096e-06 -5.1493858e-05 5.9631614e-08 6.2264256e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298171 -198.17151 -198.17151 3.6100096e-06 -5.1493858e-05 5.9631614e-08 6.2264256e-05 -198.17151 0 298200 -198.17151 -198.17151 -9.3109913e-06 -2.5117307e-06 -7.2489986e-06 -1.8172245e-05 -198.17151 0 298298 -198.17151 -198.17151 3.8029051e-10 2.8701293e-09 6.9705017e-10 -2.4263079e-09 -198.17151 0 Loop time of 2.0733 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510038 -198.171510038 -198.171510038 Force two-norm initial, final = 2.6816e-07 1.54288e-11 Force max component initial, final = 1.99806e-07 9.21027e-12 Final line search alpha, max atom move = 1 9.21027e-12 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9655 | 1.9655 | 1.9655 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047025 | 0.047025 | 0.047025 | 0.0 | 2.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Other | | 0.06045 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 298298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298298 -198.17151 -198.17151 3.5322393e-06 -5.1671793e-05 -3.8215537e-08 6.2306726e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298298 -198.17151 -198.17151 3.5322393e-06 -5.1671793e-05 -3.8215537e-08 6.2306726e-05 -198.17151 0 298300 -198.17151 -198.17151 2.4745786e-05 4.3021712e-05 2.5874416e-06 2.8628204e-05 -198.17151 0 298400 -198.17151 -198.17151 -1.0778632e-09 9.4100329e-09 -1.459771e-08 1.9540878e-09 -198.17151 0 298423 -198.17151 -198.17151 -3.4972794e-10 -2.9469214e-09 1.0022359e-09 8.9550162e-10 -198.17151 0 Loop time of 2.05028 on 1 procs for 125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510031 -198.171510031 -198.171510031 Force two-norm initial, final = 2.68613e-07 1.29715e-11 Force max component initial, final = 1.99943e-07 9.45669e-12 Final line search alpha, max atom move = 1 9.45669e-12 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9103 | 1.9103 | 1.9103 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 1.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Other | | 0.1131 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 298423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298423 -198.17151 -198.17151 3.5304795e-06 -5.1669217e-05 -4.3104065e-08 6.230376e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298423 -198.17151 -198.17151 3.5304795e-06 -5.1669217e-05 -4.3104065e-08 6.230376e-05 -198.17151 0 298500 -198.17151 -198.17151 -7.9621316e-07 -2.8183389e-06 1.9848071e-06 -1.5551077e-06 -198.17151 0 298600 -198.17151 -198.17151 -1.7492398e-08 -3.2640293e-08 -5.1270328e-09 -1.470987e-08 -198.17151 0 298681 -198.17151 -198.17151 -1.7247462e-09 -2.6626933e-09 -1.1692463e-10 -2.3946207e-09 -198.17151 0 Loop time of 4.21407 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510024 -198.171510024 -198.171510024 Force two-norm initial, final = 2.68601e-07 1.21242e-11 Force max component initial, final = 1.99933e-07 8.5446e-12 Final line search alpha, max atom move = 1 8.5446e-12 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8065 | 3.8065 | 3.8065 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13493 | 0.13493 | 0.13493 | 0.0 | 3.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.01 Other | | 0.272 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 298681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298681 -198.17151 -198.17151 3.5280854e-06 -5.1660451e-05 -4.9500665e-08 6.2294208e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298681 -198.17151 -198.17151 3.5280854e-06 -5.1660451e-05 -4.9500665e-08 6.2294208e-05 -198.17151 0 298700 -198.17151 -198.17151 -4.4359034e-08 -1.2794585e-05 -6.7150665e-06 1.9376575e-05 -198.17151 0 298800 -198.17151 -198.17151 1.9067858e-08 5.0358553e-08 -1.3211791e-08 2.0056813e-08 -198.17151 0 298872 -198.17151 -198.17151 -1.8894884e-09 1.1630009e-08 -3.9396187e-10 -1.6904512e-08 -198.17151 0 Loop time of 3.13328 on 1 procs for 191 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171510017 -198.171510017 -198.171510017 Force two-norm initial, final = 2.68561e-07 6.802e-11 Force max component initial, final = 1.99903e-07 5.42467e-11 Final line search alpha, max atom move = 1 5.42467e-11 Iterations, force evaluations = 191 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8494 | 2.8494 | 2.8494 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094306 | 0.0094306 | 0.0094306 | 0.0 | 0.30 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.274 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 298872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298872 -198.17151 -198.17151 3.5269122e-06 -5.1637662e-05 -5.5033138e-08 6.2273432e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298872 -198.17151 -198.17151 3.5269122e-06 -5.1637662e-05 -5.5033138e-08 6.2273432e-05 -198.17151 0 298900 -198.17151 -198.17151 -1.5027528e-06 -1.5406033e-06 -1.5059787e-06 -1.4616764e-06 -198.17151 0 299000 -198.17151 -198.17151 -6.4941545e-10 3.2891194e-09 -3.7659532e-09 -1.4714125e-09 -198.17151 0 299026 -198.17151 -198.17151 -1.0397847e-08 -1.5526594e-10 -1.9042357e-08 -1.1995919e-08 -198.17151 0 Loop time of 2.54326 on 1 procs for 154 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 = -198.17151001 -198.17151001 -198.17151001 Force two-norm initial, final = 2.68466e-07 7.60018e-11 Force max component initial, final = 1.99836e-07 6.11071e-11 Final line search alpha, max atom move = 1 6.11071e-11 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3278 | 2.3278 | 2.3278 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089205 | 0.089205 | 0.089205 | 0.0 | 3.51 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Other | | 0.1258 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 299026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299026 -198.17151 -198.17151 3.5174133e-06 -5.1641003e-05 -7.8866528e-08 6.2272109e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299026 -198.17151 -198.17151 3.5174133e-06 -5.1641003e-05 -7.8866528e-08 6.2272109e-05 -198.17151 0 299100 -198.17151 -198.17151 1.2074837e-07 -2.3514246e-07 9.9773518e-07 -4.003476e-07 -198.17151 0 299200 -198.17151 -198.17151 3.5300403e-07 -7.8720802e-08 3.9543911e-07 7.4229378e-07 -198.17151 0 299300 -198.17151 -198.17151 6.1921091e-08 1.4702891e-07 -1.15445e-07 1.5417937e-07 -198.17151 0 299391 -198.17151 -198.17151 6.8455875e-08 8.3788515e-08 1.5721145e-07 -3.5632337e-08 -198.17151 0 Loop time of 5.98488 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 = -198.171510003 -198.171510003 -198.171510003 Force two-norm initial, final = 2.68469e-07 6.05629e-10 Force max component initial, final = 1.99832e-07 5.04493e-10 Final line search alpha, max atom move = 1 5.04493e-10 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6168 | 5.6168 | 5.6168 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095431 | 0.095431 | 0.095431 | 0.0 | 1.59 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.2718 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 299391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299391 -198.17151 -198.17151 3.5952433e-06 -5.1548607e-05 9.2138761e-08 6.2242198e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299391 -198.17151 -198.17151 3.5952433e-06 -5.1548607e-05 9.2138761e-08 6.2242198e-05 -198.17151 0 299400 -198.17151 -198.17151 3.6230007e-08 -1.4370337e-05 1.5653462e-05 -1.174435e-06 -198.17151 0 299500 -198.17151 -198.17151 -1.7668761e-08 2.4146537e-09 -2.4596935e-08 -3.0824001e-08 -198.17151 0 299515 -198.17151 -198.17151 -2.1428948e-09 -1.8126098e-09 4.5348561e-09 -9.1509309e-09 -198.17151 0 Loop time of 2.02503 on 1 procs for 124 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 = -198.171509996 -198.171509996 -198.171509996 Force two-norm initial, final = 2.68198e-07 5.0533e-11 Force max component initial, final = 1.99736e-07 2.93654e-11 Final line search alpha, max atom move = 1 2.93654e-11 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9181 | 1.9181 | 1.9181 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 1.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Other | | 0.08008 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 299515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299515 -198.17151 -198.17151 3.5236314e-06 -5.1625776e-05 -6.5743171e-08 6.2262413e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299515 -198.17151 -198.17151 3.5236314e-06 -5.1625776e-05 -6.5743171e-08 6.2262413e-05 -198.17151 0 299600 -198.17151 -198.17151 -1.2219748e-08 -2.1032251e-07 -2.7673862e-07 4.5040188e-07 -198.17151 0 299700 -198.17151 -198.17151 -3.7688268e-09 -1.1537045e-08 -4.7398238e-09 4.9703883e-09 -198.17151 0 299744 -198.17151 -198.17151 -1.991283e-11 -1.1745745e-09 -5.4849191e-10 1.663328e-09 -198.17151 0 Loop time of 3.71772 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509989 -198.171509989 -198.171509989 Force two-norm initial, final = 2.68418e-07 1.38146e-11 Force max component initial, final = 1.99801e-07 5.33763e-12 Final line search alpha, max atom move = 1 5.33763e-12 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.471 | 3.471 | 3.471 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052043 | 0.052043 | 0.052043 | 0.0 | 1.40 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.1941 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 299744 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299744 -198.17151 -198.17151 3.5247466e-06 -5.1616676e-05 -7.6032411e-08 6.2266948e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299744 -198.17151 -198.17151 3.5247466e-06 -5.1616676e-05 -7.6032411e-08 6.2266948e-05 -198.17151 0 299800 -198.17151 -198.17151 4.5092233e-07 -7.3386856e-06 4.4106388e-06 4.2808138e-06 -198.17151 0 299900 -198.17151 -198.17151 1.4292516e-10 -9.3618748e-10 9.8587961e-10 3.7908337e-10 -198.17151 0 300000 -198.17151 -198.17151 5.3987843e-10 1.9819051e-09 4.3560779e-09 -4.7183476e-09 -198.17151 0 300100 -198.17151 -198.17151 9.3594428e-11 6.3674617e-11 2.2439237e-10 -7.2836999e-12 -198.17151 0 300129 -198.17151 -198.17151 -5.825689e-10 -1.5852064e-09 6.689995e-11 -2.2940023e-10 -198.17151 0 Loop time of 6.33162 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509981 -198.171509981 -198.171509981 Force two-norm initial, final = 2.68407e-07 5.18464e-12 Force max component initial, final = 1.99815e-07 5.08694e-12 Final line search alpha, max atom move = 1 5.08694e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8689 | 5.8689 | 5.8689 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096675 | 0.096675 | 0.096675 | 0.0 | 1.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.01 Other | | 0.3651 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300129 -198.17151 -198.17151 3.5231573e-06 -5.1608631e-05 -8.0668027e-08 6.2258771e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300129 -198.17151 -198.17151 3.5231573e-06 -5.1608631e-05 -8.0668027e-08 6.2258771e-05 -198.17151 0 300199 -198.17151 -198.17151 6.9014583e-08 4.7417668e-08 1.0545793e-07 5.4168149e-08 -198.17151 0 Loop time of 1.15607 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509974 -198.171509974 -198.171509974 Force two-norm initial, final = 2.68372e-07 1.9465e-09 Force max component initial, final = 1.99789e-07 4.89471e-10 Final line search alpha, max atom move = 0.5 2.44736e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034523 | 0.0034523 | 0.0034523 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Other | | 0.07191 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300199 -198.17151 -198.17151 3.5917645e-06 -5.1551152e-05 1.9520434e-08 6.2306925e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300199 -198.17151 -198.17151 3.5917645e-06 -5.1551152e-05 1.9520434e-08 6.2306925e-05 -198.17151 0 300200 -198.17151 -198.17151 -3.3014543e-06 -3.6520617e-06 4.0037844e-06 -1.0256086e-05 -198.17151 0 300237 -198.17151 -198.17151 -1.7028502e-07 -2.9089872e-08 -3.8269022e-07 -9.9074982e-08 -198.17151 0 Loop time of 0.637405 on 1 procs for 38 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509967 -198.171509967 -198.171509967 Force two-norm initial, final = 2.68357e-07 3.9643e-09 Force max component initial, final = 1.99943e-07 1.51597e-09 Final line search alpha, max atom move = 0.5 7.57985e-10 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60901 | 0.60901 | 0.60901 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 3.50 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Other | | 0.00597 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300237 -198.17151 -198.17151 3.3514628e-06 -5.1619161e-05 -4.7387014e-07 6.214742e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300237 -198.17151 -198.17151 3.3514628e-06 -5.1619161e-05 -4.7387014e-07 6.214742e-05 -198.17151 0 300241 -198.17151 -198.17151 1.9500313e-08 -2.73631e-08 9.4297544e-08 -8.4335046e-09 -198.17151 0 Loop time of 0.0736752 on 1 procs for 4 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150996 -198.17150996 -198.17150996 Force two-norm initial, final = 2.6816e-07 2.73472e-08 Force max component initial, final = 1.99432e-07 1.16775e-08 Final line search alpha, max atom move = 1 1.16775e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072785 | 0.072785 | 0.072785 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.01 Other | | 0.0006418 | | | 0.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300241 -198.17151 -198.17151 3.5402119e-06 -5.1609019e-05 -2.1021124e-09 6.2231757e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300241 -198.17151 -198.17151 3.5402119e-06 -5.1609019e-05 -2.1021124e-09 6.2231757e-05 -198.17151 0 300243 -198.17151 -198.17151 2.8520149e-05 4.9887699e-05 2.50815e-06 3.3164599e-05 -198.17151 0 Loop time of 0.0477469 on 1 procs for 2 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 = -198.171509953 -198.171509953 -198.171509953 Force two-norm initial, final = 2.69646e-07 2.05293e-07 Force max component initial, final = 1.99702e-07 1.6009e-07 Final line search alpha, max atom move = 1 1.6009e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047267 | 0.047267 | 0.047267 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.01 Other | | 0.0003531 | | | 0.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300243 -198.17151 -198.17151 3.2039826e-05 -1.6855329e-06 2.4064902e-06 9.5398522e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300243 -198.17151 -198.17151 3.2039826e-05 -1.6855329e-06 2.4064902e-06 9.5398522e-05 -198.17151 0 300300 -198.17151 -198.17151 -5.1058606e-08 -1.5889559e-06 -2.2688114e-07 1.6626613e-06 -198.17151 0 300306 -198.17151 -198.17151 -1.21021e-07 -6.9827483e-06 -2.8445343e-07 6.9041387e-06 -198.17151 0 Loop time of 1.03276 on 1 procs for 63 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 = -198.171509946 -198.171509946 -198.171509946 Force two-norm initial, final = 3.35631e-07 3.22575e-08 Force max component initial, final = 3.06135e-07 2.24077e-08 Final line search alpha, max atom move = 1 2.24077e-08 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92605 | 0.92605 | 0.92605 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023546 | 0.023546 | 0.023546 | 0.0 | 2.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.016443 | 0.016443 | 0.016443 | 0.0 | 1.59 Other | | 0.06668 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300306 -198.17151 -198.17151 3.3976666e-06 -5.8547485e-05 -3.913587e-07 6.9131844e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300306 -198.17151 -198.17151 3.3976666e-06 -5.8547485e-05 -3.913587e-07 6.9131844e-05 -198.17151 0 300400 -198.17151 -198.17151 -3.7270464e-10 8.4658836e-08 -5.0359156e-08 -3.5417794e-08 -198.17151 0 300419 -198.17151 -198.17151 -3.04993e-09 -9.8344516e-09 3.0240014e-09 -2.3393399e-09 -198.17151 0 Loop time of 1.839 on 1 procs for 113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509939 -198.171509939 -198.171509939 Force two-norm initial, final = 2.98756e-07 4.08689e-11 Force max component initial, final = 2.21845e-07 3.15588e-11 Final line search alpha, max atom move = 1 3.15588e-11 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7221 | 1.7221 | 1.7221 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 1.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Other | | 0.09462 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300419 -198.17151 -198.17151 3.5146127e-06 -5.1566109e-05 -1.0909712e-07 6.2219044e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300419 -198.17151 -198.17151 3.5146127e-06 -5.1566109e-05 -1.0909712e-07 6.2219044e-05 -198.17151 0 300460 -198.17151 -198.17151 -2.0091189e-07 1.5895761e-06 -2.1050301e-06 -8.7281689e-08 -198.17151 0 Loop time of 0.660771 on 1 procs for 41 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509932 -198.171509932 -198.171509932 Force two-norm initial, final = 2.68192e-07 9.1425e-09 Force max component initial, final = 1.99661e-07 6.75506e-09 Final line search alpha, max atom move = 1 6.75506e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65252 | 0.65252 | 0.65252 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Other | | 0.006138 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300460 -198.17151 -198.17151 3.3157345e-06 -4.9958276e-05 -2.2223846e-06 6.2127864e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300460 -198.17151 -198.17151 3.3157345e-06 -4.9958276e-05 -2.2223846e-06 6.2127864e-05 -198.17151 0 300500 -198.17151 -198.17151 -1.5100607e-06 -1.5536146e-06 -1.5004502e-06 -1.4761172e-06 -198.17151 0 300600 -198.17151 -198.17151 8.8394933e-09 -5.7281048e-10 1.6232365e-08 1.0858925e-08 -198.17151 0 300617 -198.17151 -198.17151 -1.7018173e-11 1.1233991e-09 -1.4468085e-09 2.7235487e-10 -198.17151 0 Loop time of 2.56584 on 1 procs for 157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509925 -198.171509925 -198.171509925 Force two-norm initial, final = 2.64941e-07 1.28362e-11 Force max component initial, final = 1.99369e-07 4.64282e-12 Final line search alpha, max atom move = 1 4.64282e-12 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4361 | 2.4361 | 2.4361 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 0.94 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Other | | 0.1053 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300617 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300617 -198.17151 -198.17151 3.5156202e-06 -5.1538242e-05 -1.2401847e-07 6.2209121e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300617 -198.17151 -198.17151 3.5156202e-06 -5.1538242e-05 -1.2401847e-07 6.2209121e-05 -198.17151 0 300700 -198.17151 -198.17151 -2.3699761e-09 -1.3896879e-08 -4.909602e-10 7.2779111e-09 -198.17151 0 300800 -198.17151 -198.17151 6.5160794e-09 9.309041e-09 1.0027251e-08 2.1194586e-10 -198.17151 0 300900 -198.17151 -198.17151 3.0420988e-10 3.1342861e-10 1.9452514e-09 -1.3460503e-09 -198.17151 0 300936 -198.17151 -198.17151 -5.7322361e-10 -7.7196343e-10 8.5811582e-11 -1.033519e-09 -198.17151 0 Loop time of 5.24697 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509918 -198.171509918 -198.171509918 Force two-norm initial, final = 2.68113e-07 5.66871e-12 Force max component initial, final = 1.9963e-07 3.31657e-12 Final line search alpha, max atom move = 1 3.31657e-12 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7574 | 4.7574 | 4.7574 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17871 | 0.17871 | 0.17871 | 0.0 | 3.41 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.01 Other | | 0.3101 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 300936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300936 -198.17151 -198.17151 3.5140681e-06 -5.1531674e-05 -1.2773935e-07 6.2201618e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300936 -198.17151 -198.17151 3.5140681e-06 -5.1531674e-05 -1.2773935e-07 6.2201618e-05 -198.17151 0 301000 -198.17151 -198.17151 4.0008131e-09 3.042024e-08 -5.6613064e-08 3.8195263e-08 -198.17151 0 301027 -198.17151 -198.17151 2.8617591e-09 3.1886257e-09 2.5147145e-09 2.8819371e-09 -198.17151 0 Loop time of 1.50794 on 1 procs for 91 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509911 -198.171509911 -198.171509911 Force two-norm initial, final = 2.68081e-07 2.31682e-11 Force max component initial, final = 1.99605e-07 1.02323e-11 Final line search alpha, max atom move = 1 1.02323e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025049 | 0.025049 | 0.025049 | 0.0 | 1.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Other | | 0.1158 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301027 -198.17151 -198.17151 3.516492e-06 -5.1519255e-05 -1.3049419e-07 6.2199225e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301027 -198.17151 -198.17151 3.516492e-06 -5.1519255e-05 -1.3049419e-07 6.2199225e-05 -198.17151 0 301100 -198.17151 -198.17151 7.041573e-07 6.9706036e-07 6.9162882e-07 7.2378271e-07 -198.17151 0 301173 -198.17151 -198.17151 1.9162112e-09 1.2402814e-09 1.754929e-09 2.7534231e-09 -198.17151 0 Loop time of 2.38231 on 1 procs for 146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509904 -198.171509904 -198.171509904 Force two-norm initial, final = 2.68051e-07 1.36692e-11 Force max component initial, final = 1.99598e-07 8.83576e-12 Final line search alpha, max atom move = 1 8.83576e-12 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1728 | 2.1728 | 2.1728 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043969 | 0.043969 | 0.043969 | 0.0 | 1.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Other | | 0.1652 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301173 -198.17151 -198.17151 3.5145182e-06 -5.1512783e-05 -1.3650997e-07 6.2192848e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301173 -198.17151 -198.17151 3.5145182e-06 -5.1512783e-05 -1.3650997e-07 6.2192848e-05 -198.17151 0 301200 -198.17151 -198.17151 -1.5530355e-08 1.9502743e-07 -4.3847822e-07 1.9685972e-07 -198.17151 0 301210 -198.17151 -198.17151 1.5986454e-07 1.1574246e-07 3.1029736e-07 5.3553795e-08 -198.17151 0 Loop time of 0.610604 on 1 procs for 37 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509897 -198.171509897 -198.171509897 Force two-norm initial, final = 2.68022e-07 3.64168e-09 Force max component initial, final = 1.99577e-07 1.44811e-09 Final line search alpha, max atom move = 0.5 7.24055e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56213 | 0.56213 | 0.56213 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Other | | 0.04647 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301210 -198.17151 -198.17151 3.6714474e-06 -5.1389798e-05 1.6682034e-07 6.223732e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301210 -198.17151 -198.17151 3.6714474e-06 -5.1389798e-05 1.6682034e-07 6.223732e-05 -198.17151 0 301300 -198.17151 -198.17151 1.3626135e-08 3.2874409e-08 5.8222834e-08 -5.0218837e-08 -198.17151 0 301350 -198.17151 -198.17151 6.9119676e-10 -1.6316654e-09 3.6581768e-09 4.7078861e-11 -198.17151 0 Loop time of 2.29741 on 1 procs for 140 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150989 -198.17150989 -198.17150989 Force two-norm initial, final = 2.67904e-07 1.68452e-11 Force max component initial, final = 1.9972e-07 1.17391e-11 Final line search alpha, max atom move = 1 1.17391e-11 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1382 | 2.1382 | 2.1382 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023331 | 0.023331 | 0.023331 | 0.0 | 1.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Other | | 0.1355 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301350 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301350 -198.17151 -198.17151 3.5112701e-06 -5.1498709e-05 -1.4505905e-07 6.2177578e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301350 -198.17151 -198.17151 3.5112701e-06 -5.1498709e-05 -1.4505905e-07 6.2177578e-05 -198.17151 0 301400 -198.17151 -198.17151 -1.4809056e-08 3.958221e-07 -2.7202915e-07 -1.6822012e-07 -198.17151 0 301500 -198.17151 -198.17151 -1.3311204e-09 3.6973823e-10 -2.0476068e-09 -2.3154926e-09 -198.17151 0 301503 -198.17151 -198.17151 -1.2447468e-10 -5.0561923e-10 2.3023743e-08 -2.2891547e-08 -198.17151 0 Loop time of 2.50712 on 1 procs for 153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509883 -198.171509883 -198.171509883 Force two-norm initial, final = 2.67958e-07 1.0501e-10 Force max component initial, final = 1.99528e-07 7.38834e-11 Final line search alpha, max atom move = 1 7.38834e-11 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3616 | 2.3616 | 2.3616 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027985 | 0.027985 | 0.027985 | 0.0 | 1.12 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.1172 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301503 -198.17151 -198.17151 3.5094399e-06 -5.1489149e-05 -1.3093273e-07 6.2148402e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301503 -198.17151 -198.17151 3.5094399e-06 -5.1489149e-05 -1.3093273e-07 6.2148402e-05 -198.17151 0 301600 -198.17151 -198.17151 5.6780935e-09 7.9136541e-09 5.5911116e-09 3.5295146e-09 -198.17151 0 301700 -198.17151 -198.17151 -2.8137305e-09 -2.3672787e-09 -1.1850966e-09 -4.8888161e-09 -198.17151 0 301800 -198.17151 -198.17151 -7.2474201e-10 -5.2268823e-10 -7.1293618e-10 -9.3860161e-10 -198.17151 0 301862 -198.17151 -198.17151 -5.8304694e-10 -5.6597371e-10 -8.9634181e-10 -2.8682531e-10 -198.17151 0 Loop time of 5.91528 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509876 -198.171509876 -198.171509876 Force two-norm initial, final = 2.67869e-07 3.59642e-12 Force max component initial, final = 1.99435e-07 2.87637e-12 Final line search alpha, max atom move = 1 2.87637e-12 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.503 | 5.503 | 5.503 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 1.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.01 Other | | 0.308 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301862 -198.17151 -198.17151 3.5079781e-06 -5.1480706e-05 -1.6006507e-07 6.2164705e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301862 -198.17151 -198.17151 3.5079781e-06 -5.1480706e-05 -1.6006507e-07 6.2164705e-05 -198.17151 0 301900 -198.17151 -198.17151 1.0310211e-06 1.0070901e-06 1.0339628e-06 1.0520104e-06 -198.17151 0 301982 -198.17151 -198.17151 9.7509711e-09 4.6976905e-08 -4.318366e-08 2.5459668e-08 -198.17151 0 Loop time of 1.97509 on 1 procs for 120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509869 -198.171509869 -198.171509869 Force two-norm initial, final = 2.67891e-07 5.20457e-10 Force max component initial, final = 1.99487e-07 1.50749e-10 Final line search alpha, max atom move = 1 1.50749e-10 Iterations, force evaluations = 120 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8161 | 1.8161 | 1.8161 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059562 | 0.0059562 | 0.0059562 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Other | | 0.1528 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 301982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301982 -198.17151 -198.17151 3.517298e-06 -5.142474e-05 -2.0758845e-07 6.2184223e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301982 -198.17151 -198.17151 3.517298e-06 -5.142474e-05 -2.0758845e-07 6.2184223e-05 -198.17151 0 302000 -198.17151 -198.17151 -8.4013314e-08 7.3850155e-07 -6.8655663e-08 -9.2188583e-07 -198.17151 0 302019 -198.17151 -198.17151 -2.1600436e-07 -2.4433945e-07 -2.5603781e-07 -1.4763582e-07 -198.17151 0 Loop time of 0.631376 on 1 procs for 37 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 = -198.171509862 -198.171509862 -198.171509862 Force two-norm initial, final = 2.67771e-07 3.67221e-09 Force max component initial, final = 1.9955e-07 1.44871e-09 Final line search alpha, max atom move = 0.5 7.24357e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58308 | 0.58308 | 0.58308 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.020377 | 0.020377 | 0.020377 | 0.0 | 3.23 Other | | 0.02607 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 302019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302019 -198.17151 -198.17151 3.290528e-06 -5.1707589e-05 -4.2565694e-07 6.200483e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302019 -198.17151 -198.17151 3.290528e-06 -5.1707589e-05 -4.2565694e-07 6.200483e-05 -198.17151 0 302100 -198.17151 -198.17151 7.7826638e-10 1.6547444e-09 1.6447135e-09 -9.6465875e-10 -198.17151 0 302200 -198.17151 -198.17151 8.9074771e-10 2.5426643e-09 2.3629647e-10 -1.0671761e-10 -198.17151 0 302220 -198.17151 -198.17151 9.0013786e-10 -4.2743026e-10 1.68615e-09 1.4416938e-09 -198.17151 0 Loop time of 3.29878 on 1 procs for 201 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509855 -198.171509855 -198.171509855 Force two-norm initial, final = 2.6797e-07 8.66052e-12 Force max component initial, final = 1.98974e-07 5.41087e-12 Final line search alpha, max atom move = 1 5.41087e-12 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9844 | 2.9844 | 2.9844 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 3.14 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.01 Other | | 0.2102 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 302220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302220 -198.17151 -198.17151 3.5064085e-06 -5.1455211e-05 -1.7321374e-07 6.214765e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302220 -198.17151 -198.17151 3.5064085e-06 -5.1455211e-05 -1.7321374e-07 6.214765e-05 -198.17151 0 302300 -198.17151 -198.17151 5.8759103e-08 -7.0224054e-08 -2.3877907e-08 2.7037927e-07 -198.17151 0 302400 -198.17151 -198.17151 -7.8566552e-09 2.4250939e-09 9.0816104e-09 -3.507667e-08 -198.17151 0 302455 -198.17151 -198.17151 1.6774762e-09 -1.527884e-09 1.5595923e-09 5.0007204e-09 -198.17151 0 Loop time of 3.86312 on 1 procs for 235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509848 -198.171509848 -198.171509848 Force two-norm initial, final = 2.67799e-07 1.96706e-11 Force max component initial, final = 1.99432e-07 1.60473e-11 Final line search alpha, max atom move = 1 1.60473e-11 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6197 | 3.6197 | 3.6197 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031937 | 0.031937 | 0.031937 | 0.0 | 0.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.01 Other | | 0.2109 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 302455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302455 -198.17151 -198.17151 3.5062002e-06 -5.144786e-05 -1.7851768e-07 6.2144978e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302455 -198.17151 -198.17151 3.5062002e-06 -5.144786e-05 -1.7851768e-07 6.2144978e-05 -198.17151 0 302491 -198.17151 -198.17151 -1.8369649e-06 -1.5295313e-06 -1.7290228e-06 -2.2523406e-06 -198.17151 0 Loop time of 0.585903 on 1 procs for 36 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 = -198.171509841 -198.171509841 -198.171509841 Force two-norm initial, final = 2.67778e-07 1.09126e-08 Force max component initial, final = 1.99424e-07 7.22778e-09 Final line search alpha, max atom move = 1 7.22778e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50125 | 0.50125 | 0.50125 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058648 | 0.058648 | 0.058648 | 0.0 | 10.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.02593 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 302491 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302491 -198.17151 -198.17151 1.6665412e-06 -5.2967409e-05 -1.9143031e-06 5.9881335e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302491 -198.17151 -198.17151 1.6665412e-06 -5.2967409e-05 -1.9143031e-06 5.9881335e-05 -198.17151 0 302500 -198.17151 -198.17151 -2.1822032e-08 -4.6354269e-06 4.6461335e-06 -7.6172787e-08 -198.17151 0 302600 -198.17151 -198.17151 -1.5861553e-09 -1.8228317e-09 -1.0729864e-09 -1.8626477e-09 -198.17151 0 302700 -198.17151 -198.17151 -3.4632799e-10 -4.3443066e-10 -3.5458066e-10 -2.4997265e-10 -198.17151 0 302725 -198.17151 -198.17151 1.2726834e-09 1.9355312e-09 6.8520553e-10 1.1973133e-09 -198.17151 0 Loop time of 3.83974 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509834 -198.171509834 -198.171509834 Force two-norm initial, final = 2.65584e-07 7.86136e-12 Force max component initial, final = 1.9216e-07 6.21113e-12 Final line search alpha, max atom move = 1 6.21113e-12 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6043 | 3.6043 | 3.6043 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027811 | 0.027811 | 0.027811 | 0.0 | 0.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.01 Other | | 0.207 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 302725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302725 -198.17151 -198.17151 3.5037437e-06 -5.1427503e-05 -1.8988384e-07 6.2128618e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302725 -198.17151 -198.17151 3.5037437e-06 -5.1427503e-05 -1.8988384e-07 6.2128618e-05 -198.17151 0 302800 -198.17151 -198.17151 -1.142937e-08 6.0965496e-08 -7.805264e-08 -1.7200967e-08 -198.17151 0 302900 -198.17151 -198.17151 1.1934346e-09 3.1841876e-09 1.5873559e-09 -1.1912396e-09 -198.17151 0 302917 -198.17151 -198.17151 -1.3742647e-09 6.9089724e-09 -1.1840191e-08 8.084246e-10 -198.17151 0 Loop time of 3.17707 on 1 procs for 192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509827 -198.171509827 -198.171509827 Force two-norm initial, final = 2.67699e-07 4.44429e-11 Force max component initial, final = 1.99371e-07 3.79953e-11 Final line search alpha, max atom move = 1 3.79953e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9415 | 2.9415 | 2.9415 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050333 | 0.050333 | 0.050333 | 0.0 | 1.58 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Other | | 0.1848 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 302917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302917 -198.17151 -198.17151 3.5000995e-06 -5.1414055e-05 -2.075768e-07 6.212193e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302917 -198.17151 -198.17151 3.5000995e-06 -5.1414055e-05 -2.075768e-07 6.212193e-05 -198.17151 0 303000 -198.17151 -198.17151 2.6661451e-06 7.1752956e-06 4.369958e-06 -3.5468183e-06 -198.17151 0 303038 -198.17151 -198.17151 -9.0513959e-08 -6.0782435e-07 -1.475043e-07 4.8378677e-07 -198.17151 0 Loop time of 1.97857 on 1 procs for 121 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150982 -198.17150982 -198.17150982 Force two-norm initial, final = 2.67656e-07 2.55469e-09 Force max component initial, final = 1.9935e-07 1.95051e-09 Final line search alpha, max atom move = 1 1.95051e-09 Iterations, force evaluations = 121 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8843 | 1.8843 | 1.8843 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 1.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Other | | 0.07165 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 303038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303038 -198.17151 -198.17151 3.4099426e-06 -5.2020338e-05 -3.4852499e-07 6.2598691e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303038 -198.17151 -198.17151 3.4099426e-06 -5.2020338e-05 -3.4852499e-07 6.2598691e-05 -198.17151 0 303100 -198.17151 -198.17151 -1.5122306e-07 -6.4563962e-07 -6.2664556e-07 8.18616e-07 -198.17151 0 303200 -198.17151 -198.17151 6.6753712e-11 2.8651048e-09 -1.1725882e-09 -1.4922555e-09 -198.17151 0 303241 -198.17151 -198.17151 1.098839e-10 1.630791e-10 -7.1372164e-10 8.8029424e-10 -198.17151 0 Loop time of 3.32174 on 1 procs for 203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509813 -198.171509813 -198.171509813 Force two-norm initial, final = 2.70008e-07 6.63716e-12 Force max component initial, final = 2.0088e-07 2.82487e-12 Final line search alpha, max atom move = 1 2.82487e-12 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1412 | 3.1412 | 3.1412 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03062 | 0.03062 | 0.03062 | 0.0 | 0.92 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.01 Other | | 0.1495 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 303241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303241 -198.17151 -198.17151 3.4995413e-06 -5.1403888e-05 -2.0696452e-07 6.2109476e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303241 -198.17151 -198.17151 3.4995413e-06 -5.1403888e-05 -2.0696452e-07 6.2109476e-05 -198.17151 0 303300 -198.17151 -198.17151 -4.1362264e-07 -1.0660743e-06 -7.0824958e-07 5.3345595e-07 -198.17151 0 303400 -198.17151 -198.17151 3.6429656e-10 5.0261807e-10 -1.7890639e-10 7.69178e-10 -198.17151 0 303454 -198.17151 -198.17151 -1.7838428e-09 -6.7030173e-09 -1.1570152e-09 2.5085041e-09 -198.17151 0 Loop time of 3.46259 on 1 procs for 213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509806 -198.171509806 -198.171509806 Force two-norm initial, final = 2.67606e-07 2.4548e-11 Force max component initial, final = 1.9931e-07 2.151e-11 Final line search alpha, max atom move = 1 2.151e-11 Iterations, force evaluations = 213 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1831 | 3.1831 | 3.1831 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091928 | 0.091928 | 0.091928 | 0.0 | 2.65 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.01 Other | | 0.1871 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 303454 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303454 -198.17151 -198.17151 3.496644e-06 -5.1402301e-05 -2.1262076e-07 6.2104853e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303454 -198.17151 -198.17151 3.496644e-06 -5.1402301e-05 -2.1262076e-07 6.2104853e-05 -198.17151 0 303500 -198.17151 -198.17151 -2.6878772e-07 -3.2936372e-07 -3.1064183e-07 -1.6635761e-07 -198.17151 0 303600 -198.17151 -198.17151 -5.1420015e-09 3.503494e-09 1.7152894e-09 -2.0644788e-08 -198.17151 0 303700 -198.17151 -198.17151 4.9425213e-10 2.8455191e-09 -3.2744697e-09 1.9117071e-09 -198.17151 0 303772 -198.17151 -198.17151 6.3847306e-10 7.2497688e-10 -5.5682927e-11 1.2461252e-09 -198.17151 0 Loop time of 5.20147 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509799 -198.171509799 -198.171509799 Force two-norm initial, final = 2.67592e-07 4.79456e-12 Force max component initial, final = 1.99295e-07 3.99883e-12 Final line search alpha, max atom move = 1 3.99883e-12 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8061 | 4.8061 | 4.8061 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 2.11 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Other | | 0.2851 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 303772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303772 -198.17151 -198.17151 3.4980448e-06 -5.1386445e-05 -2.1674996e-07 6.2097329e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303772 -198.17151 -198.17151 3.4980448e-06 -5.1386445e-05 -2.1674996e-07 6.2097329e-05 -198.17151 0 303800 -198.17151 -198.17151 2.5920301e-07 1.0702091e-05 -4.5817838e-06 -5.3426979e-06 -198.17151 0 303894 -198.17151 -198.17151 -6.8702049e-10 -1.0428889e-10 -2.3140898e-09 3.573172e-10 -198.17151 0 Loop time of 2.0042 on 1 procs for 122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509792 -198.171509792 -198.171509792 Force two-norm initial, final = 2.67542e-07 9.06039e-12 Force max component initial, final = 1.99271e-07 7.42593e-12 Final line search alpha, max atom move = 1 7.42593e-12 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8445 | 1.8445 | 1.8445 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042729 | 0.042729 | 0.042729 | 0.0 | 2.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Other | | 0.1167 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 303894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303894 -198.17151 -198.17151 3.4956909e-06 -5.137881e-05 -2.2426491e-07 6.2090148e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303894 -198.17151 -198.17151 3.4956909e-06 -5.137881e-05 -2.2426491e-07 6.2090148e-05 -198.17151 0 303900 -198.17151 -198.17151 -8.749933e-06 -1.0222068e-05 -1.0126993e-05 -5.9007374e-06 -198.17151 0 303944 -198.17151 -198.17151 1.3094784e-07 -5.4906263e-07 1.052766e-06 -1.1085983e-07 -198.17151 0 Loop time of 0.821148 on 1 procs for 50 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509785 -198.171509785 -198.171509785 Force two-norm initial, final = 2.67509e-07 5.40778e-09 Force max component initial, final = 1.99248e-07 3.37833e-09 Final line search alpha, max atom move = 1 3.37833e-09 Iterations, force evaluations = 50 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77005 | 0.77005 | 0.77005 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024996 | 0.0024996 | 0.0024996 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Other | | 0.04847 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 303944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303944 -198.17151 -198.17151 3.6263452e-06 -5.1919299e-05 8.2561288e-07 6.1972722e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303944 -198.17151 -198.17151 3.6263452e-06 -5.1919299e-05 8.2561288e-07 6.1972722e-05 -198.17151 0 304000 -198.17151 -198.17151 -2.5503936e-08 2.4382015e-08 -1.3836848e-07 3.7474658e-08 -198.17151 0 304100 -198.17151 -198.17151 1.2263273e-09 8.2231527e-10 1.2705714e-09 1.5860952e-09 -198.17151 0 304200 -198.17151 -198.17151 -4.9777558e-11 -3.6013866e-10 2.7432245e-10 -6.3516463e-11 -198.17151 0 304224 -198.17151 -198.17151 -5.4702626e-10 -9.2805213e-10 -2.582521e-10 -4.5477456e-10 -198.17151 0 Loop time of 4.62877 on 1 procs for 280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509778 -198.171509778 -198.171509778 Force two-norm initial, final = 2.68343e-07 3.50135e-12 Force max component initial, final = 1.98871e-07 2.97813e-12 Final line search alpha, max atom move = 1 2.97813e-12 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2775 | 4.2775 | 4.2775 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05462 | 0.05462 | 0.05462 | 0.0 | 1.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.01 Other | | 0.296 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304224 -198.17151 -198.17151 3.4938253e-06 -5.1362699e-05 -2.3263303e-07 6.2076808e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304224 -198.17151 -198.17151 3.4938253e-06 -5.1362699e-05 -2.3263303e-07 6.2076808e-05 -198.17151 0 304300 -198.17151 -198.17151 -2.0351809e-06 3.2072896e-06 -5.0819399e-06 -4.2308925e-06 -198.17151 0 304348 -198.17151 -198.17151 -2.2228677e-08 -4.7094713e-08 3.6462701e-08 -5.605402e-08 -198.17151 0 Loop time of 2.02559 on 1 procs for 124 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509771 -198.171509771 -198.171509771 Force two-norm initial, final = 2.67445e-07 2.66657e-10 Force max component initial, final = 1.99205e-07 1.79878e-10 Final line search alpha, max atom move = 1 1.79878e-10 Iterations, force evaluations = 124 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8616 | 1.8616 | 1.8616 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 2.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Other | | 0.1208 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304348 -198.17151 -198.17151 3.4711261e-06 -5.1400396e-05 -2.0115008e-07 6.2014924e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304348 -198.17151 -198.17151 3.4711261e-06 -5.1400396e-05 -2.0115008e-07 6.2014924e-05 -198.17151 0 304390 -198.17151 -198.17151 2.004815e-08 -6.1742179e-08 -1.0128075e-09 1.2289944e-07 -198.17151 0 Loop time of 0.706583 on 1 procs for 42 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509764 -198.171509764 -198.171509764 Force two-norm initial, final = 2.6737e-07 3.47361e-09 Force max component initial, final = 1.99006e-07 9.91567e-10 Final line search alpha, max atom move = 0.5 4.95784e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6653 | 0.6653 | 0.6653 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Other | | 0.03908 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304390 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304390 -198.17151 -198.17151 3.5124138e-06 -5.1406581e-05 -2.4381764e-07 6.218764e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304390 -198.17151 -198.17151 3.5124138e-06 -5.1406581e-05 -2.4381764e-07 6.218764e-05 -198.17151 0 304400 -198.17151 -198.17151 3.0735353e-07 3.2369468e-07 3.1936387e-07 2.7900203e-07 -198.17151 0 304500 -198.17151 -198.17151 -2.2842947e-09 2.1285988e-08 7.6722333e-10 -2.8906096e-08 -198.17151 0 304514 -198.17151 -198.17151 -2.1335837e-08 -7.9121481e-08 1.5040803e-08 7.3167428e-11 -198.17151 0 Loop time of 2.02627 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509757 -198.171509757 -198.171509757 Force two-norm initial, final = 2.67829e-07 2.60794e-10 Force max component initial, final = 1.99561e-07 2.53901e-10 Final line search alpha, max atom move = 1 2.53901e-10 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9195 | 1.9195 | 1.9195 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 1.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Other | | 0.08005 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304514 -198.17151 -198.17151 3.4700053e-06 -5.1415491e-05 -2.3303441e-07 6.2058541e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304514 -198.17151 -198.17151 3.4700053e-06 -5.1415491e-05 -2.3303441e-07 6.2058541e-05 -198.17151 0 304550 -198.17151 -198.17151 -3.615049e-09 1.8947813e-08 -1.515427e-08 -1.463869e-08 -198.17151 0 Loop time of 0.590606 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150975 -198.17150975 -198.17150975 Force two-norm initial, final = 2.67504e-07 3.46771e-09 Force max component initial, final = 1.99146e-07 1.44433e-09 Final line search alpha, max atom move = 0.5 7.22167e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52209 | 0.52209 | 0.52209 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Other | | 0.06664 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304550 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304550 -198.17151 -198.17151 3.4867109e-06 -5.1309011e-05 -2.6839967e-07 6.2037543e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304550 -198.17151 -198.17151 3.4867109e-06 -5.1309011e-05 -2.6839967e-07 6.2037543e-05 -198.17151 0 304600 -198.17151 -198.17151 8.6130536e-06 1.0120888e-05 8.1916248e-06 7.5266482e-06 -198.17151 0 304700 -198.17151 -198.17151 1.3597168e-08 5.0129691e-08 -1.3400297e-08 4.0621082e-09 -198.17151 0 304800 -198.17151 -198.17151 -4.8782998e-10 6.8550387e-10 8.1847729e-10 -2.9674711e-09 -198.17151 0 304821 -198.17151 -198.17151 1.2145904e-09 1.9341002e-09 1.3648361e-09 3.4483509e-10 -198.17151 0 Loop time of 4.37793 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509743 -198.171509743 -198.171509743 Force two-norm initial, final = 2.67273e-07 9.29814e-12 Force max component initial, final = 1.99079e-07 6.20654e-12 Final line search alpha, max atom move = 1 6.20654e-12 Iterations, force evaluations = 271 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0657 | 4.0657 | 4.0657 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 1.24 Output | 0.020541 | 0.020541 | 0.020541 | 0.0 | 0.47 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.01 Other | | 0.2368 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304821 -198.17151 -198.17151 3.4905335e-06 -5.131755e-05 -2.5713877e-07 6.2046289e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304821 -198.17151 -198.17151 3.4905335e-06 -5.131755e-05 -2.5713877e-07 6.2046289e-05 -198.17151 0 304899 -198.17151 -198.17151 -7.5826736e-08 -2.6799519e-07 -2.4513041e-07 2.856454e-07 -198.17151 0 Loop time of 1.2701 on 1 procs for 78 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 = -198.171509736 -198.171509736 -198.171509736 Force two-norm initial, final = 2.67283e-07 2.29805e-09 Force max component initial, final = 1.99107e-07 9.16638e-10 Final line search alpha, max atom move = 0.5 4.58319e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Other | | 0.04867 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304899 -198.17151 -198.17151 3.4124545e-06 -5.1579067e-05 -5.0888475e-07 6.2325315e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304899 -198.17151 -198.17151 3.4124545e-06 -5.1579067e-05 -5.0888475e-07 6.2325315e-05 -198.17151 0 304900 -198.17151 -198.17151 -3.1351851e-06 -3.4393702e-06 4.1281523e-06 -1.0094337e-05 -198.17151 0 304903 -198.17151 -198.17151 1.8057804e-08 -2.9022313e-08 9.2186352e-08 -8.9906274e-09 -198.17151 0 Loop time of 0.069459 on 1 procs for 4 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 = -198.171509729 -198.171509729 -198.171509729 Force two-norm initial, final = 2.68522e-07 2.72454e-08 Force max component initial, final = 2.00002e-07 1.16481e-08 Final line search alpha, max atom move = 1 1.16481e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04813 | 0.04813 | 0.04813 | 0.0 | 69.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 29.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.02 Other | | 0.000639 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 304903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304903 -198.17151 -198.17151 3.5053232e-06 -5.1331618e-05 -1.7681636e-07 6.2024404e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304903 -198.17151 -198.17151 3.5053232e-06 -5.1331618e-05 -1.7681636e-07 6.2024404e-05 -198.17151 0 305000 -198.17151 -198.17151 -5.3555937e-09 -2.2302384e-08 -2.7510904e-08 3.3746506e-08 -198.17151 0 305048 -198.17151 -198.17151 -8.9342452e-09 -8.6127999e-09 -1.3161833e-08 -5.0281024e-09 -198.17151 0 Loop time of 2.33076 on 1 procs for 145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509722 -198.171509722 -198.171509722 Force two-norm initial, final = 2.68628e-07 6.1599e-11 Force max component initial, final = 1.99037e-07 4.22364e-11 Final line search alpha, max atom move = 1 4.22364e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1874 | 2.1874 | 2.1874 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070324 | 0.0070324 | 0.0070324 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Other | | 0.136 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 305048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305048 -198.17151 -198.17151 3.4773402e-06 -5.130273e-05 -2.8736712e-07 6.2022118e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305048 -198.17151 -198.17151 3.4773402e-06 -5.130273e-05 -2.8736712e-07 6.2022118e-05 -198.17151 0 305100 -198.17151 -198.17151 2.8730223e-09 -1.7752255e-08 2.4332714e-08 2.0386078e-09 -198.17151 0 305200 -198.17151 -198.17151 -1.0513215e-08 1.7384538e-08 2.5586509e-07 -3.0478927e-07 -198.17151 0 305300 -198.17151 -198.17151 -5.383425e-07 -6.4520387e-07 -1.1792948e-06 2.0947115e-07 -198.17151 0 305388 -198.17151 -198.17151 -4.9669208e-10 -5.5960098e-09 9.9490647e-08 -9.5384713e-08 -198.17151 0 Loop time of 5.51695 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509715 -198.171509715 -198.171509715 Force two-norm initial, final = 2.67196e-07 4.65887e-10 Force max component initial, final = 1.99029e-07 3.19266e-10 Final line search alpha, max atom move = 1 3.19266e-10 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1459 | 5.1459 | 5.1459 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057514 | 0.057514 | 0.057514 | 0.0 | 1.04 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.01 Other | | 0.3127 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 305388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305388 -198.17151 -198.17151 3.4847643e-06 -5.1291265e-05 -1.7993451e-07 6.1925493e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305388 -198.17151 -198.17151 3.4847643e-06 -5.1291265e-05 -1.7993451e-07 6.1925493e-05 -198.17151 0 305400 -198.17151 -198.17151 1.2670699e-06 1.7524727e-06 2.0237248e-06 2.5012142e-08 -198.17151 0 305437 -198.17151 -198.17151 1.3050212e-07 2.3023927e-06 -2.9244177e-06 1.0135313e-06 -198.17151 0 Loop time of 0.804345 on 1 procs for 49 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509709 -198.171509709 -198.171509709 Force two-norm initial, final = 2.6694e-07 1.28117e-08 Force max component initial, final = 1.98719e-07 9.38448e-09 Final line search alpha, max atom move = 1 9.38448e-09 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75332 | 0.75332 | 0.75332 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024827 | 0.0024827 | 0.0024827 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Other | | 0.04841 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 305437 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305437 -198.17151 -198.17151 3.6147289e-06 -4.897486e-05 -3.2090938e-06 6.302814e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305437 -198.17151 -198.17151 3.6147289e-06 -4.897486e-05 -3.2090938e-06 6.302814e-05 -198.17151 0 305500 -198.17151 -198.17151 -1.9195107e-06 -3.2707134e-06 -3.8011149e-07 -2.1077072e-06 -198.17151 0 305600 -198.17151 -198.17151 2.1962854e-08 4.0929137e-08 2.4723849e-08 2.3557621e-10 -198.17151 0 305699 -198.17151 -198.17151 4.597307e-09 1.2913772e-08 -1.1729439e-09 2.0510932e-09 -198.17151 0 Loop time of 4.29269 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509702 -198.171509702 -198.171509702 Force two-norm initial, final = 2.65316e-07 4.22496e-11 Force max component initial, final = 2.02258e-07 4.14404e-11 Final line search alpha, max atom move = 1 4.14404e-11 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0186 | 4.0186 | 4.0186 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053826 | 0.053826 | 0.053826 | 0.0 | 1.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.01 Other | | 0.2196 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 305699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305699 -198.17151 -198.17151 3.4878382e-06 -5.1255817e-05 -2.9105763e-07 6.2010389e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305699 -198.17151 -198.17151 3.4878382e-06 -5.1255817e-05 -2.9105763e-07 6.2010389e-05 -198.17151 0 305700 -198.17151 -198.17151 -3.2074741e-06 -3.5048432e-06 4.034776e-06 -1.0152355e-05 -198.17151 0 305800 -198.17151 -198.17151 -1.3414253e-06 4.4557256e-07 -3.0266287e-06 -1.4432197e-06 -198.17151 0 305900 -198.17151 -198.17151 -3.1795987e-07 -4.9888315e-07 -1.7520303e-07 -2.7979344e-07 -198.17151 0 305991 -198.17151 -198.17151 1.3475407e-08 -3.4010675e-09 1.3978783e-08 2.9848505e-08 -198.17151 0 Loop time of 4.78223 on 1 procs for 292 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 = -198.171509695 -198.171509695 -198.171509695 Force two-norm initial, final = 2.67074e-07 1.22689e-10 Force max component initial, final = 1.98992e-07 9.57841e-11 Final line search alpha, max atom move = 1 9.57841e-11 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3549 | 4.3549 | 4.3549 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051263 | 0.051263 | 0.051263 | 0.0 | 1.07 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Other | | 0.3753 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 305991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305991 -198.17151 -198.17151 3.4956833e-06 -5.1263715e-05 -2.8112632e-07 6.2031892e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305991 -198.17151 -198.17151 3.4956833e-06 -5.1263715e-05 -2.8112632e-07 6.2031892e-05 -198.17151 0 306000 -198.17151 -198.17151 4.4556173e-08 -4.6634342e-06 1.3149176e-06 3.4821851e-06 -198.17151 0 306100 -198.17151 -198.17151 -1.9789419e-09 -3.6777132e-09 -4.8749947e-09 2.6158821e-09 -198.17151 0 306118 -198.17151 -198.17151 3.9712005e-10 1.4472217e-10 8.3187176e-10 2.147662e-10 -198.17151 0 Loop time of 2.09349 on 1 procs for 127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509688 -198.171509688 -198.171509688 Force two-norm initial, final = 2.67139e-07 1.1639e-11 Force max component initial, final = 1.99061e-07 2.66948e-12 Final line search alpha, max atom move = 1 2.66948e-12 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9451 | 1.9451 | 1.9451 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063062 | 0.0063062 | 0.0063062 | 0.0 | 0.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Other | | 0.1418 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 306118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306118 -198.17151 -198.17151 3.4815845e-06 -5.1251706e-05 -2.9953863e-07 6.1995998e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306118 -198.17151 -198.17151 3.4815845e-06 -5.1251706e-05 -2.9953863e-07 6.1995998e-05 -198.17151 0 306200 -198.17151 -198.17151 -1.9403633e-06 -3.8041872e-06 9.3904499e-08 -2.1108071e-06 -198.17151 0 306300 -198.17151 -198.17151 -1.5772214e-07 -3.1705656e-07 9.5790116e-09 -1.6568889e-07 -198.17151 0 306400 -198.17151 -198.17151 -1.5615711e-07 -3.2904746e-07 6.1937893e-08 -2.0136175e-07 -198.17151 0 306500 -198.17151 -198.17151 2.5470407e-08 -1.0213766e-07 2.7957711e-07 -1.0102823e-07 -198.17151 0 306600 -198.17151 -198.17151 4.8513498e-10 -1.5414088e-09 2.2478683e-09 7.4894546e-10 -198.17151 0 306643 -198.17151 -198.17151 1.2496016e-09 1.6470162e-09 8.3077385e-10 1.2710147e-09 -198.17151 0 Loop time of 8.55648 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509681 -198.171509681 -198.171509681 Force two-norm initial, final = 2.67031e-07 9.18595e-12 Force max component initial, final = 1.98946e-07 5.28529e-12 Final line search alpha, max atom move = 1 5.28529e-12 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9926 | 7.9926 | 7.9926 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 1.69 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.01 Other | | 0.4184 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 306643 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306643 -198.17151 -198.17151 3.4814514e-06 -5.124171e-05 -3.047376e-07 6.1990802e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306643 -198.17151 -198.17151 3.4814514e-06 -5.124171e-05 -3.047376e-07 6.1990802e-05 -198.17151 0 306700 -198.17151 -198.17151 -5.0304743e-07 -1.2066919e-07 -1.0005539e-06 -3.8791926e-07 -198.17151 0 306800 -198.17151 -198.17151 1.9801671e-10 -1.8659766e-09 2.2376313e-10 2.2362636e-09 -198.17151 0 306900 -198.17151 -198.17151 3.0492172e-10 2.4544199e-11 7.8752371e-10 1.0269726e-10 -198.17151 0 306936 -198.17151 -198.17151 -3.7737168e-10 1.8244344e-10 -3.0169144e-10 -1.012867e-09 -198.17151 0 Loop time of 4.78673 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509674 -198.171509674 -198.171509674 Force two-norm initial, final = 2.66999e-07 3.53878e-12 Force max component initial, final = 1.98929e-07 3.2503e-12 Final line search alpha, max atom move = 1 3.2503e-12 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4041 | 4.4041 | 4.4041 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1981 | 0.1981 | 0.1981 | 0.0 | 4.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Other | | 0.1838 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 306936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306936 -198.17151 -198.17151 3.478803e-06 -5.1234743e-05 -3.1112232e-07 6.1982274e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306936 -198.17151 -198.17151 3.478803e-06 -5.1234743e-05 -3.1112232e-07 6.1982274e-05 -198.17151 0 307000 -198.17151 -198.17151 -1.0513562e-07 -1.0041651e-07 -8.8516675e-08 -1.2647368e-07 -198.17151 0 307100 -198.17151 -198.17151 -6.5780508e-09 -2.4122917e-09 -9.5957069e-09 -7.726154e-09 -198.17151 0 307177 -198.17151 -198.17151 -1.0062421e-10 -9.5637137e-10 1.0664627e-09 -4.1196397e-10 -198.17151 0 Loop time of 3.89221 on 1 procs for 241 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509667 -198.171509667 -198.171509667 Force two-norm initial, final = 2.66964e-07 6.90486e-12 Force max component initial, final = 1.98902e-07 3.42229e-12 Final line search alpha, max atom move = 1 3.42229e-12 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.656 | 3.656 | 3.656 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048395 | 0.048395 | 0.048395 | 0.0 | 1.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.016786 | 0.016786 | 0.016786 | 0.0 | 0.43 Other | | 0.171 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 307177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307177 -198.17151 -198.17151 3.478068e-06 -5.1227407e-05 -3.1498427e-07 6.1976595e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307177 -198.17151 -198.17151 3.478068e-06 -5.1227407e-05 -3.1498427e-07 6.1976595e-05 -198.17151 0 307200 -198.17151 -198.17151 1.2713371e-06 1.2452999e-06 1.2439393e-06 1.324772e-06 -198.17151 0 307212 -198.17151 -198.17151 3.798399e-08 6.4661774e-07 4.2358914e-07 -9.5625491e-07 -198.17151 0 Loop time of 0.587551 on 1 procs for 35 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150966 -198.17150966 -198.17150966 Force two-norm initial, final = 2.66936e-07 5.25699e-09 Force max component initial, final = 1.98883e-07 3.06863e-09 Final line search alpha, max atom move = 1 3.06863e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55997 | 0.55997 | 0.55997 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Other | | 0.02575 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 307212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307212 -198.17151 -198.17151 3.5151511e-06 -5.0571361e-05 1.023155e-07 6.1014499e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307212 -198.17151 -198.17151 3.5151511e-06 -5.0571361e-05 1.023155e-07 6.1014499e-05 -198.17151 0 307300 -198.17151 -198.17151 7.7281198e-08 3.4678021e-08 4.5197021e-08 1.5196855e-07 -198.17151 0 307400 -198.17151 -198.17151 2.2999207e-08 -5.8485423e-09 4.0499491e-08 3.4346673e-08 -198.17151 0 307500 -198.17151 -198.17151 1.0486742e-07 -1.0290005e-08 9.3479459e-08 2.3141281e-07 -198.17151 0 307600 -198.17151 -198.17151 -5.2650738e-11 -6.3050399e-10 3.5089174e-10 1.2166004e-10 -198.17151 0 307700 -198.17151 -198.17151 4.7389184e-10 1.2711984e-09 -5.1572901e-11 2.0205002e-10 -198.17151 0 307711 -198.17151 -198.17151 2.3375975e-10 -1.9743049e-10 5.2932512e-10 3.6938463e-10 -198.17151 0 Loop time of 8.14585 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509653 -198.171509653 -198.171509653 Force two-norm initial, final = 2.63362e-07 2.46535e-12 Force max component initial, final = 1.95796e-07 1.69861e-12 Final line search alpha, max atom move = 1 1.69861e-12 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6728 | 7.6728 | 7.6728 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 1.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.3292 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 307711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307711 -198.17151 -198.17151 3.476386e-06 -5.1209752e-05 -3.2594551e-07 6.1964855e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307711 -198.17151 -198.17151 3.476386e-06 -5.1209752e-05 -3.2594551e-07 6.1964855e-05 -198.17151 0 307800 -198.17151 -198.17151 5.4872093e-09 3.4243529e-09 1.4359492e-08 -1.3222175e-09 -198.17151 0 307839 -198.17151 -198.17151 3.8996548e-08 2.019606e-07 1.1282031e-07 -1.9779127e-07 -198.17151 0 Loop time of 2.11627 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509646 -198.171509646 -198.171509646 Force two-norm initial, final = 2.66873e-07 9.81563e-10 Force max component initial, final = 1.98846e-07 6.48093e-10 Final line search alpha, max atom move = 1 6.48093e-10 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9388 | 1.9388 | 1.9388 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063293 | 0.063293 | 0.063293 | 0.0 | 2.99 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.041116 | 0.041116 | 0.041116 | 0.0 | 1.94 Other | | 0.073 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 307839 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307839 -198.17151 -198.17151 3.5141552e-06 -5.0999094e-05 -2.1886194e-07 6.1760422e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307839 -198.17151 -198.17151 3.5141552e-06 -5.0999094e-05 -2.1886194e-07 6.1760422e-05 -198.17151 0 307900 -198.17151 -198.17151 8.1824609e-07 8.7348407e-07 9.9326932e-07 5.8798488e-07 -198.17151 0 308000 -198.17151 -198.17151 -4.9359995e-08 -9.6375611e-08 2.069616e-09 -5.3773991e-08 -198.17151 0 308100 -198.17151 -198.17151 -3.5367244e-08 -9.0783139e-08 -1.9646585e-08 4.3279916e-09 -198.17151 0 308115 -198.17151 -198.17151 -1.9484087e-08 2.8997294e-08 -3.9328701e-08 -4.8120853e-08 -198.17151 0 Loop time of 4.54673 on 1 procs for 276 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509639 -198.171509639 -198.171509639 Force two-norm initial, final = 2.65967e-07 2.2574e-10 Force max component initial, final = 1.9819e-07 1.5442e-10 Final line search alpha, max atom move = 1 1.5442e-10 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2533 | 4.2533 | 4.2533 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087411 | 0.087411 | 0.087411 | 0.0 | 1.92 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Other | | 0.2053 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 308115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308115 -198.17151 -198.17151 3.4546277e-06 -5.1163653e-05 -3.7630043e-07 6.1903837e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308115 -198.17151 -198.17151 3.4546277e-06 -5.1163653e-05 -3.7630043e-07 6.1903837e-05 -198.17151 0 308200 -198.17151 -198.17151 9.5840802e-07 1.4441037e-07 1.5204254e-06 1.2103883e-06 -198.17151 0 308300 -198.17151 -198.17151 1.7792808e-07 3.1186027e-07 -3.438684e-08 2.563108e-07 -198.17151 0 308336 -198.17151 -198.17151 -5.3823398e-08 -6.5398162e-08 -1.1355745e-07 1.7485417e-08 -198.17151 0 Loop time of 3.60402 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509632 -198.171509632 -198.171509632 Force two-norm initial, final = 2.66638e-07 4.32017e-10 Force max component initial, final = 1.9865e-07 3.64407e-10 Final line search alpha, max atom move = 1 3.64407e-10 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3103 | 3.3103 | 3.3103 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063872 | 0.063872 | 0.063872 | 0.0 | 1.77 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Other | | 0.2293 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 308336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308336 -198.17151 -198.17151 3.4192827e-06 -5.1249534e-05 -4.5576164e-07 6.1963144e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308336 -198.17151 -198.17151 3.4192827e-06 -5.1249534e-05 -4.5576164e-07 6.1963144e-05 -198.17151 0 308400 -198.17151 -198.17151 6.2455308e-07 -5.8735611e-06 4.3328496e-06 3.4143707e-06 -198.17151 0 308500 -198.17151 -198.17151 -9.6860448e-09 -1.4186799e-08 -6.4986948e-09 -8.3726406e-09 -198.17151 0 308560 -198.17151 -198.17151 -2.2798462e-10 -5.6547594e-10 -6.6802376e-10 5.4954584e-10 -198.17151 0 Loop time of 3.64777 on 1 procs for 224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509625 -198.171509625 -198.171509625 Force two-norm initial, final = 2.66948e-07 6.05932e-12 Force max component initial, final = 1.9884e-07 2.14369e-12 Final line search alpha, max atom move = 1 2.14369e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2922 | 3.2922 | 3.2922 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 3.54 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.01 Other | | 0.2259 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 308560 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308560 -198.17151 -198.17151 3.4718854e-06 -5.1176262e-05 -3.4806801e-07 6.1939986e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308560 -198.17151 -198.17151 3.4718854e-06 -5.1176262e-05 -3.4806801e-07 6.1939986e-05 -198.17151 0 308600 -198.17151 -198.17151 -2.675847e-08 1.4580807e-06 1.6460907e-06 -3.1844468e-06 -198.17151 0 308700 -198.17151 -198.17151 -6.3418381e-08 -3.8081347e-08 -1.0450463e-07 -4.7669163e-08 -198.17151 0 308736 -198.17151 -198.17151 -2.6276756e-09 -6.3931376e-09 2.4200877e-10 -1.7318981e-09 -198.17151 0 Loop time of 2.89996 on 1 procs for 176 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509618 -198.171509618 -198.171509618 Force two-norm initial, final = 2.66747e-07 2.45572e-11 Force max component initial, final = 1.98766e-07 2.05156e-11 Final line search alpha, max atom move = 1 2.05156e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6315 | 2.6315 | 2.6315 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 3.67 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Other | | 0.1615 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 308736 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308736 -198.17151 -198.17151 3.4684337e-06 -5.117365e-05 -3.5241881e-07 6.193137e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308736 -198.17151 -198.17151 3.4684337e-06 -5.117365e-05 -3.5241881e-07 6.193137e-05 -198.17151 0 308800 -198.17151 -198.17151 2.6123133e-07 2.2664876e-07 3.4240484e-07 2.146404e-07 -198.17151 0 308900 -198.17151 -198.17151 4.0096684e-10 -1.6135898e-08 -8.7060866e-09 2.6044885e-08 -198.17151 0 308945 -198.17151 -198.17151 -2.2124873e-09 -2.0573256e-09 -3.0416135e-09 -1.5385228e-09 -198.17151 0 Loop time of 3.41758 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509612 -198.171509612 -198.171509612 Force two-norm initial, final = 2.6672e-07 1.86631e-11 Force max component initial, final = 1.98738e-07 9.76056e-12 Final line search alpha, max atom move = 1 9.76056e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.159 | 3.159 | 3.159 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067403 | 0.067403 | 0.067403 | 0.0 | 1.97 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.01 Other | | 0.1907 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 308945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308945 -198.17151 -198.17151 3.4678481e-06 -5.1160866e-05 -3.6091109e-07 6.1925321e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308945 -198.17151 -198.17151 3.4678481e-06 -5.1160866e-05 -3.6091109e-07 6.1925321e-05 -198.17151 0 308987 -198.17151 -198.17151 -2.1375563e-07 -1.5365428e-08 -2.635191e-07 -3.6238237e-07 -198.17151 0 Loop time of 0.700016 on 1 procs for 42 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509605 -198.171509605 -198.171509605 Force two-norm initial, final = 2.66682e-07 3.73729e-09 Force max component initial, final = 1.98719e-07 1.16289e-09 Final line search alpha, max atom move = 1 1.16289e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64254 | 0.64254 | 0.64254 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Other | | 0.03902 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 308987 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308987 -198.17151 -198.17151 3.2553086e-06 -5.1165725e-05 -6.26587e-07 6.1558238e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308987 -198.17151 -198.17151 3.2553086e-06 -5.1165725e-05 -6.26587e-07 6.1558238e-05 -198.17151 0 309000 -198.17151 -198.17151 -4.9141248e-08 4.3926167e-07 2.4302748e-07 -8.2971289e-07 -198.17151 0 309049 -198.17151 -198.17151 -8.0747264e-09 -6.2841506e-08 4.1645578e-08 -3.028251e-09 -198.17151 0 Loop time of 1.01283 on 1 procs for 62 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509598 -198.171509598 -198.171509598 Force two-norm initial, final = 2.65843e-07 3.38423e-09 Force max component initial, final = 1.97541e-07 7.20475e-10 Final line search alpha, max atom move = 1 7.20475e-10 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92277 | 0.92277 | 0.92277 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030203 | 0.0030203 | 0.0030203 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Other | | 0.08688 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309049 -198.17151 -198.17151 3.4599738e-06 -5.120473e-05 -3.2670086e-07 6.1911352e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309049 -198.17151 -198.17151 3.4599738e-06 -5.120473e-05 -3.2670086e-07 6.1911352e-05 -198.17151 0 309100 -198.17151 -198.17151 2.3701903e-08 1.5464404e-07 7.9241643e-08 -1.6277997e-07 -198.17151 0 309200 -198.17151 -198.17151 -7.7692068e-09 -7.5338048e-09 -1.3292858e-08 -2.4809578e-09 -198.17151 0 309262 -198.17151 -198.17151 -1.3230391e-09 -4.3403852e-09 -2.9231044e-09 3.2943723e-09 -198.17151 0 Loop time of 3.45554 on 1 procs for 213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509591 -198.171509591 -198.171509591 Force two-norm initial, final = 2.66785e-07 2.1269e-11 Force max component initial, final = 1.98674e-07 1.39283e-11 Final line search alpha, max atom move = 1 1.39283e-11 Iterations, force evaluations = 213 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2168 | 3.2168 | 3.2168 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067462 | 0.067462 | 0.067462 | 0.0 | 1.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.1708 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309262 -198.17151 -198.17151 3.465671e-06 -5.1137797e-05 -3.7651848e-07 6.1911329e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309262 -198.17151 -198.17151 3.465671e-06 -5.1137797e-05 -3.7651848e-07 6.1911329e-05 -198.17151 0 309300 -198.17151 -198.17151 3.8096229e-07 3.8424017e-07 3.7376648e-07 3.8488021e-07 -198.17151 0 309400 -198.17151 -198.17151 1.0533342e-08 1.8222673e-08 1.4375545e-08 -9.9819252e-10 -198.17151 0 309439 -198.17151 -198.17151 4.4047127e-10 3.8539044e-10 4.6469885e-10 4.7132453e-10 -198.17151 0 Loop time of 2.90315 on 1 procs for 177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509584 -198.171509584 -198.171509584 Force two-norm initial, final = 2.66601e-07 3.10341e-12 Force max component initial, final = 1.98674e-07 1.51248e-12 Final line search alpha, max atom move = 1 1.51248e-12 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7122 | 2.7122 | 2.7122 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049458 | 0.049458 | 0.049458 | 0.0 | 1.70 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Other | | 0.1411 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309439 -198.17151 -198.17151 3.4664532e-06 -5.1124562e-05 -3.7835733e-07 6.1902279e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309439 -198.17151 -198.17151 3.4664532e-06 -5.1124562e-05 -3.7835733e-07 6.1902279e-05 -198.17151 0 309500 -198.17151 -198.17151 3.168958e-06 3.9876272e-06 3.6970056e-06 1.8222413e-06 -198.17151 0 309587 -198.17151 -198.17151 5.1943997e-09 5.3059579e-09 7.5179443e-09 2.7592969e-09 -198.17151 0 Loop time of 2.41983 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509577 -198.171509577 -198.171509577 Force two-norm initial, final = 2.66554e-07 4.48517e-11 Force max component initial, final = 1.98645e-07 2.41251e-11 Final line search alpha, max atom move = 1 2.41251e-11 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2508 | 2.2508 | 2.2508 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048082 | 0.048082 | 0.048082 | 0.0 | 1.99 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Other | | 0.1206 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309587 -198.17151 -198.17151 3.4702055e-06 -5.1111197e-05 -3.7647842e-07 6.1898292e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309587 -198.17151 -198.17151 3.4702055e-06 -5.1111197e-05 -3.7647842e-07 6.1898292e-05 -198.17151 0 309600 -198.17151 -198.17151 1.1393083e-09 -7.656273e-07 -3.75374e-07 1.1444192e-06 -198.17151 0 309624 -198.17151 -198.17151 9.3931846e-09 2.4035503e-07 -2.7633436e-07 6.4158888e-08 -198.17151 0 Loop time of 0.608638 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150957 -198.17150957 -198.17150957 Force two-norm initial, final = 2.66519e-07 3.68306e-09 Force max component initial, final = 1.98632e-07 1.45086e-09 Final line search alpha, max atom move = 0.5 7.25432e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56037 | 0.56037 | 0.56037 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Other | | 0.02605 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309624 -198.17151 -198.17151 3.473386e-06 -5.0867729e-05 -6.6557398e-07 6.1953461e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309624 -198.17151 -198.17151 3.473386e-06 -5.0867729e-05 -6.6557398e-07 6.1953461e-05 -198.17151 0 309660 -198.17151 -198.17151 -4.6926719e-09 -1.6504181e-09 -3.39905e-10 -1.2087693e-08 -198.17151 0 Loop time of 0.58574 on 1 procs for 36 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509563 -198.171509563 -198.171509563 Force two-norm initial, final = 2.66202e-07 6.37004e-09 Force max component initial, final = 1.98809e-07 2.59037e-09 Final line search alpha, max atom move = 0.5 1.29518e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.562 | 0.562 | 0.562 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Other | | 0.0219 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309660 -198.17151 -198.17151 3.458267e-06 -5.1101293e-05 -3.9480299e-07 6.1870897e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309660 -198.17151 -198.17151 3.458267e-06 -5.1101293e-05 -3.9480299e-07 6.1870897e-05 -198.17151 0 309686 -198.17151 -198.17151 8.1526054e-06 7.8980201e-06 9.0258635e-06 7.5339326e-06 -198.17151 0 Loop time of 0.443996 on 1 procs for 26 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509556 -198.171509556 -198.171509556 Force two-norm initial, final = 2.66434e-07 4.64114e-08 Force max component initial, final = 1.98544e-07 2.89641e-08 Final line search alpha, max atom move = 1 2.89641e-08 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36128 | 0.36128 | 0.36128 | 0.0 | 81.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 4.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Other | | 0.06101 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309686 -198.17151 -198.17151 1.1614556e-05 -4.3193152e-05 8.6261764e-06 6.9410645e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309686 -198.17151 -198.17151 1.1614556e-05 -4.3193152e-05 8.6261764e-06 6.9410645e-05 -198.17151 0 309700 -198.17151 -198.17151 4.3260598e-08 1.3336018e-07 2.6415989e-06 -2.6451773e-06 -198.17151 0 309800 -198.17151 -198.17151 2.0047196e-07 3.5176167e-07 -1.2093295e-07 3.7058715e-07 -198.17151 0 309847 -198.17151 -198.17151 1.0673705e-07 4.7762486e-08 3.3106641e-07 -5.8617747e-08 -198.17151 0 Loop time of 2.59361 on 1 procs for 161 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509549 -198.171509549 -198.171509549 Force two-norm initial, final = 2.72668e-07 1.1661e-09 Force max component initial, final = 2.22739e-07 1.06239e-09 Final line search alpha, max atom move = 1 1.06239e-09 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4266 | 2.4266 | 2.4266 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028166 | 0.028166 | 0.028166 | 0.0 | 1.09 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Other | | 0.1385 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 309847 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309847 -198.17151 -198.17151 3.5676947e-06 -5.1034935e-05 -7.3853167e-08 6.1811872e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309847 -198.17151 -198.17151 3.5676947e-06 -5.1034935e-05 -7.3853167e-08 6.1811872e-05 -198.17151 0 309900 -198.17151 -198.17151 1.3602373e-06 -2.6505596e-06 4.7713926e-06 1.9598791e-06 -198.17151 0 310000 -198.17151 -198.17151 1.3367417e-07 1.7570224e-07 8.5625928e-08 1.3969434e-07 -198.17151 0 310100 -198.17151 -198.17151 1.8466369e-08 1.0013751e-07 -3.8863252e-08 -5.8751519e-09 -198.17151 0 310146 -198.17151 -198.17151 1.3643458e-09 -2.9534601e-09 1.7060363e-09 5.3404612e-09 -198.17151 0 Loop time of 4.83497 on 1 procs for 299 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509543 -198.171509543 -198.171509543 Force two-norm initial, final = 2.66162e-07 2.19632e-11 Force max component initial, final = 1.98355e-07 1.71376e-11 Final line search alpha, max atom move = 1 1.71376e-11 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4442 | 4.4442 | 4.4442 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 2.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.01 Other | | 0.2858 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310146 -198.17151 -198.17151 3.461272e-06 -5.1077224e-05 -4.0845389e-07 6.1869494e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310146 -198.17151 -198.17151 3.461272e-06 -5.1077224e-05 -4.0845389e-07 6.1869494e-05 -198.17151 0 310200 -198.17151 -198.17151 -1.3215226e-08 -5.0783679e-07 -9.31041e-08 5.6129521e-07 -198.17151 0 310300 -198.17151 -198.17151 -1.6259662e-10 2.7873626e-08 -1.8482362e-08 -9.8790537e-09 -198.17151 0 310383 -198.17151 -198.17151 -1.963542e-10 -2.417226e-10 -2.2932894e-10 -1.1801106e-10 -198.17151 0 Loop time of 3.86934 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509536 -198.171509536 -198.171509536 Force two-norm initial, final = 2.66381e-07 1.61413e-12 Force max component initial, final = 1.9854e-07 7.7569e-13 Final line search alpha, max atom move = 1 7.7569e-13 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5308 | 3.5308 | 3.5308 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0689 | 0.0689 | 0.0689 | 0.0 | 1.78 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.01 Other | | 0.2691 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310383 -198.17151 -198.17151 3.4587083e-06 -5.1066024e-05 -4.1562905e-07 6.1857778e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310383 -198.17151 -198.17151 3.4587083e-06 -5.1066024e-05 -4.1562905e-07 6.1857778e-05 -198.17151 0 310400 -198.17151 -198.17151 -2.2029249e-07 -2.5281181e-07 -3.4077655e-07 -6.7289102e-08 -198.17151 0 310500 -198.17151 -198.17151 5.8355443e-10 -3.374326e-10 9.2453465e-10 1.1635612e-09 -198.17151 0 310600 -198.17151 -198.17151 -3.2458994e-09 -4.422713e-09 -2.8636829e-09 -2.4513023e-09 -198.17151 0 310668 -198.17151 -198.17151 6.6965249e-10 1.8346682e-09 1.4369899e-10 3.059031e-11 -198.17151 0 Loop time of 4.66818 on 1 procs for 285 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509529 -198.171509529 -198.171509529 Force two-norm initial, final = 2.66331e-07 6.27571e-12 Force max component initial, final = 1.98502e-07 5.88746e-12 Final line search alpha, max atom move = 1 5.88746e-12 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3039 | 4.3039 | 4.3039 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05077 | 0.05077 | 0.05077 | 0.0 | 1.09 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.01 Other | | 0.3128 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310668 -198.17151 -198.17151 3.4585569e-06 -5.1055511e-05 -4.2047368e-07 6.1851656e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310668 -198.17151 -198.17151 3.4585569e-06 -5.1055511e-05 -4.2047368e-07 6.1851656e-05 -198.17151 0 310700 -198.17151 -198.17151 -6.6821204e-09 -3.478934e-08 2.9767566e-07 -2.8293268e-07 -198.17151 0 310717 -198.17151 -198.17151 -6.2394727e-08 -7.3632475e-06 7.3325463e-06 -1.5648296e-07 -198.17151 0 Loop time of 0.804211 on 1 procs for 49 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509522 -198.171509522 -198.171509522 Force two-norm initial, final = 2.66295e-07 3.35043e-08 Force max component initial, final = 1.98482e-07 2.36287e-08 Final line search alpha, max atom move = 1 2.36287e-08 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7571 | 0.7571 | 0.7571 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Other | | 0.04451 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310717 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310717 -198.17151 -198.17151 3.3944991e-06 -5.8412116e-05 6.9066883e-06 6.1688925e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310717 -198.17151 -198.17151 3.3944991e-06 -5.8412116e-05 6.9066883e-06 6.1688925e-05 -198.17151 0 310724 -198.17151 -198.17151 1.1137028e-06 2.7987557e-05 -1.56523e-05 -8.9941481e-06 -198.17151 0 Loop time of 0.135121 on 1 procs for 7 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 = -198.171509515 -198.171509515 -198.171509515 Force two-norm initial, final = 2.81966e-07 1.07618e-07 Force max component initial, final = 1.9796e-07 8.98123e-08 Final line search alpha, max atom move = 1 8.98123e-08 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11331 | 0.11331 | 0.11331 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Other | | 0.02143 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310724 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310724 -198.17151 -198.17151 4.5695794e-06 -2.3052849e-05 -1.6083367e-05 5.2844953e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310724 -198.17151 -198.17151 4.5695794e-06 -2.3052849e-05 -1.6083367e-05 5.2844953e-05 -198.17151 0 310796 -198.17151 -198.17151 -2.4627295e-08 -2.4691257e-08 -1.4732943e-08 -3.4457684e-08 -198.17151 0 Loop time of 1.17946 on 1 procs for 72 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509508 -198.171509508 -198.171509508 Force two-norm initial, final = 2.0422e-07 2.20982e-09 Force max component initial, final = 1.6958e-07 7.75238e-10 Final line search alpha, max atom move = 0.5 3.87619e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035555 | 0.0035555 | 0.0035555 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Other | | 0.07215 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310796 -198.17151 -198.17151 3.4302484e-06 -5.1056656e-05 -4.5104743e-07 6.1798448e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310796 -198.17151 -198.17151 3.4302484e-06 -5.1056656e-05 -4.5104743e-07 6.1798448e-05 -198.17151 0 310800 -198.17151 -198.17151 1.839658e-08 -2.8819959e-08 9.2239378e-08 -8.2296798e-09 -198.17151 0 310900 -198.17151 -198.17151 2.4840293e-07 -4.955731e-08 1.4615588e-08 7.801505e-07 -198.17151 0 310923 -198.17151 -198.17151 -1.1384205e-07 -1.2917804e-07 -1.5071288e-07 -6.1635212e-08 -198.17151 0 Loop time of 2.0519 on 1 procs for 127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509501 -198.171509501 -198.171509501 Force two-norm initial, final = 2.66161e-07 7.11158e-10 Force max component initial, final = 1.98312e-07 4.83639e-10 Final line search alpha, max atom move = 1 4.83639e-10 Iterations, force evaluations = 127 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059466 | 0.059466 | 0.059466 | 0.0 | 2.90 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Other | | 0.1292 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 310923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310923 -198.17151 -198.17151 3.3400142e-06 -5.1152661e-05 -5.9225029e-07 6.1764954e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310923 -198.17151 -198.17151 3.3400142e-06 -5.1152661e-05 -5.9225029e-07 6.1764954e-05 -198.17151 0 311000 -198.17151 -198.17151 -1.2027385e-08 4.9095875e-07 -6.6621914e-07 1.3917823e-07 -198.17151 0 311100 -198.17151 -198.17151 4.269041e-09 -4.1293934e-09 6.5117238e-09 1.0424792e-08 -198.17151 0 311200 -198.17151 -198.17151 9.7381578e-09 1.000831e-08 6.6003421e-09 1.2605821e-08 -198.17151 0 311300 -198.17151 -198.17151 3.5459117e-11 1.475118e-10 1.0369595e-09 -1.0780939e-09 -198.17151 0 311314 -198.17151 -198.17151 -2.6149406e-10 4.8119578e-11 -5.1428729e-10 -3.1831446e-10 -198.17151 0 Loop time of 6.39799 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509494 -198.171509494 -198.171509494 Force two-norm initial, final = 2.66271e-07 2.16242e-12 Force max component initial, final = 1.98204e-07 1.65035e-12 Final line search alpha, max atom move = 1 1.65035e-12 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8449 | 5.8449 | 5.8449 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 1.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.01 Other | | 0.451 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 311314 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311314 -198.17151 -198.17151 3.4525979e-06 -5.1014952e-05 -4.472652e-07 6.1820011e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311314 -198.17151 -198.17151 3.4525979e-06 -5.1014952e-05 -4.472652e-07 6.1820011e-05 -198.17151 0 311400 -198.17151 -198.17151 -8.1870739e-09 -2.3117954e-07 2.0073782e-07 5.8804905e-09 -198.17151 0 311488 -198.17151 -198.17151 -1.2686733e-08 -2.8463113e-08 -2.2850669e-08 1.3253582e-08 -198.17151 0 Loop time of 2.84937 on 1 procs for 174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509488 -198.171509488 -198.171509488 Force two-norm initial, final = 2.66139e-07 1.24933e-10 Force max component initial, final = 1.98381e-07 9.13383e-11 Final line search alpha, max atom move = 1 9.13383e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6996 | 2.6996 | 2.6996 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049352 | 0.049352 | 0.049352 | 0.0 | 1.73 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Other | | 0.1 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 311488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311488 -198.17151 -198.17151 3.4391518e-06 -5.1035032e-05 -4.7484304e-07 6.182733e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311488 -198.17151 -198.17151 3.4391518e-06 -5.1035032e-05 -4.7484304e-07 6.182733e-05 -198.17151 0 311500 -198.17151 -198.17151 4.508008e-06 1.3848612e-06 9.5537218e-06 2.5854411e-06 -198.17151 0 311600 -198.17151 -198.17151 6.2509085e-09 7.4234087e-09 5.8312975e-09 5.4980192e-09 -198.17151 0 311663 -198.17151 -198.17151 6.5634926e-09 2.3606666e-09 1.005493e-08 7.2748817e-09 -198.17151 0 Loop time of 2.84907 on 1 procs for 175 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 = -198.171509481 -198.171509481 -198.171509481 Force two-norm initial, final = 2.66196e-07 4.16111e-11 Force max component initial, final = 1.98404e-07 3.22663e-11 Final line search alpha, max atom move = 1 3.22663e-11 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6707 | 2.6707 | 2.6707 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069761 | 0.069761 | 0.069761 | 0.0 | 2.45 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Other | | 0.1082 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 311663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311663 -198.17151 -198.17151 3.4573824e-06 -5.0995745e-05 -4.4717765e-07 6.181507e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311663 -198.17151 -198.17151 3.4573824e-06 -5.0995745e-05 -4.4717765e-07 6.181507e-05 -198.17151 0 311700 -198.17151 -198.17151 1.3575641e-05 1.2471312e-05 1.4593716e-05 1.3661895e-05 -198.17151 0 311800 -198.17151 -198.17151 7.2419797e-09 6.7186658e-09 1.0106326e-08 4.9009469e-09 -198.17151 0 311900 -198.17151 -198.17151 3.3749084e-11 2.9428385e-10 2.0379845e-10 -3.9683505e-10 -198.17151 0 311909 -198.17151 -198.17151 -9.8699153e-10 -1.3003947e-09 -1.7634394e-09 1.0285943e-10 -198.17151 0 Loop time of 4.02648 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509474 -198.171509474 -198.171509474 Force two-norm initial, final = 2.66088e-07 7.3403e-12 Force max component initial, final = 1.98365e-07 5.65889e-12 Final line search alpha, max atom move = 1 5.65889e-12 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7646 | 3.7646 | 3.7646 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12987 | 0.12987 | 0.12987 | 0.0 | 3.23 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Other | | 0.1314 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 311909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311909 -198.17151 -198.17151 3.448834e-06 -5.0990985e-05 -4.6414628e-07 6.1801634e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311909 -198.17151 -198.17151 3.448834e-06 -5.0990985e-05 -4.6414628e-07 6.1801634e-05 -198.17151 0 312000 -198.17151 -198.17151 1.6791127e-10 -1.463827e-09 8.4908544e-10 1.1184754e-09 -198.17151 0 312100 -198.17151 -198.17151 1.3757239e-09 -2.3296886e-09 1.4024368e-08 -7.5675078e-09 -198.17151 0 312130 -198.17151 -198.17151 -2.0220167e-09 -1.6853068e-09 -1.6814005e-09 -2.6993427e-09 -198.17151 0 Loop time of 3.59044 on 1 procs for 221 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 = -198.171509467 -198.171509467 -198.171509467 Force two-norm initial, final = 2.66047e-07 1.20117e-11 Force max component initial, final = 1.98322e-07 8.66221e-12 Final line search alpha, max atom move = 1 8.66221e-12 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.338 | 3.338 | 3.338 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 1.99 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.01 Other | | 0.1802 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 312130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312130 -198.17151 -198.17151 3.4467778e-06 -5.0982895e-05 -4.6934126e-07 6.179257e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312130 -198.17151 -198.17151 3.4467778e-06 -5.0982895e-05 -4.6934126e-07 6.179257e-05 -198.17151 0 312154 -198.17151 -198.17151 -4.026987e-06 -5.5103135e-06 1.8638351e-06 -8.4344825e-06 -198.17151 0 Loop time of 0.401088 on 1 procs for 24 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150946 -198.17150946 -198.17150946 Force two-norm initial, final = 2.6601e-07 3.32232e-08 Force max component initial, final = 1.98293e-07 2.70663e-08 Final line search alpha, max atom move = 1 2.70663e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37578 | 0.37578 | 0.37578 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Other | | 0.003731 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 312154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312154 -198.17151 -198.17151 -5.7920489e-07 -5.6483083e-05 1.3909787e-06 5.3354489e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312154 -198.17151 -198.17151 -5.7920489e-07 -5.6483083e-05 1.3909787e-06 5.3354489e-05 -198.17151 0 312172 -198.17151 -198.17151 1.3910692e-07 -1.304722e-05 -5.2335814e-07 1.3987899e-05 -198.17151 0 Loop time of 0.3078 on 1 procs for 18 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 = -198.171509453 -198.171509453 -198.171509453 Force two-norm initial, final = 2.58613e-07 6.2109e-08 Force max component initial, final = 1.81255e-07 4.48873e-08 Final line search alpha, max atom move = 1 4.48873e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30421 | 0.30421 | 0.30421 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.01 Other | | 0.002692 | | | 0.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 312172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312172 -198.17151 -198.17151 3.5858594e-06 -6.4011544e-05 -1.0015138e-06 7.5770636e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312172 -198.17151 -198.17151 3.5858594e-06 -6.4011544e-05 -1.0015138e-06 7.5770636e-05 -198.17151 0 312200 -198.17151 -198.17151 1.2768391e-06 1.2202252e-06 1.3528859e-06 1.2574063e-06 -198.17151 0 312300 -198.17151 -198.17151 -3.1575879e-08 -3.0319936e-08 -2.9814094e-08 -3.4593607e-08 -198.17151 0 312400 -198.17151 -198.17151 1.6980377e-09 1.5183922e-08 4.6671283e-09 -1.4756938e-08 -198.17151 0 312500 -198.17151 -198.17151 -1.5528724e-09 2.7290056e-09 9.2549904e-10 -8.3131218e-09 -198.17151 0 312600 -198.17151 -198.17151 -3.7348597e-10 -1.0447208e-09 -3.7991221e-10 3.0417507e-10 -198.17151 0 312656 -198.17151 -198.17151 1.843359e-11 -4.2455657e-11 1.9942516e-11 7.7813911e-11 -198.17151 0 Loop time of 7.89594 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509446 -198.171509446 -198.171509446 Force two-norm initial, final = 3.25713e-07 7.15569e-13 Force max component initial, final = 2.43149e-07 2.49705e-13 Final line search alpha, max atom move = 1 2.49705e-13 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3607 | 7.3607 | 7.3607 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06057 | 0.06057 | 0.06057 | 0.0 | 0.77 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.01 Other | | 0.4735 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 312656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312656 -198.17151 -198.17151 3.4457716e-06 -5.0955873e-05 -4.8334285e-07 6.177653e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312656 -198.17151 -198.17151 3.4457716e-06 -5.0955873e-05 -4.8334285e-07 6.177653e-05 -198.17151 0 312700 -198.17151 -198.17151 -1.4858961e-06 -1.0877246e-05 7.4370015e-06 -1.0174437e-06 -198.17151 0 312800 -198.17151 -198.17151 7.8364014e-10 2.0050903e-11 7.2275472e-10 1.6081148e-09 -198.17151 0 312900 -198.17151 -198.17151 -3.0734315e-10 -4.9120214e-10 -1.0096294e-10 -3.2986435e-10 -198.17151 0 312914 -198.17151 -198.17151 -1.2734051e-10 3.3329362e-10 -1.5321481e-10 -5.6210032e-10 -198.17151 0 Loop time of 4.21329 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150944 -198.17150944 -198.17150944 Force two-norm initial, final = 2.65918e-07 2.73484e-12 Force max component initial, final = 1.98241e-07 1.80378e-12 Final line search alpha, max atom move = 1 1.80378e-12 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9328 | 3.9328 | 3.9328 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 2.42 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.01 Other | | 0.1777 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 312914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312914 -198.17151 -198.17151 3.4446009e-06 -5.0947042e-05 -4.887731e-07 6.1769618e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312914 -198.17151 -198.17151 3.4446009e-06 -5.0947042e-05 -4.887731e-07 6.1769618e-05 -198.17151 0 313000 -198.17151 -198.17151 1.0142131e-07 9.467716e-07 -1.6616631e-06 1.0191554e-06 -198.17151 0 313100 -198.17151 -198.17151 -1.6994922e-06 -9.9011309e-07 -2.94519e-06 -1.1631735e-06 -198.17151 0 313184 -198.17151 -198.17151 4.4183417e-08 -1.385656e-07 8.7249332e-08 1.8386652e-07 -198.17151 0 Loop time of 4.42404 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509433 -198.171509433 -198.171509433 Force two-norm initial, final = 2.65883e-07 9.34467e-10 Force max component initial, final = 1.98219e-07 5.90029e-10 Final line search alpha, max atom move = 1 5.90029e-10 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9936 | 3.9936 | 3.9936 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1765 | 0.1765 | 0.1765 | 0.0 | 3.99 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.01 Other | | 0.2533 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313184 -198.17151 -198.17151 3.4879082e-06 -5.1077485e-05 -4.0659886e-07 6.1947809e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313184 -198.17151 -198.17151 3.4879082e-06 -5.1077485e-05 -4.0659886e-07 6.1947809e-05 -198.17151 0 313196 -198.17151 -198.17151 1.4969055e-07 9.624478e-07 1.943886e-06 -2.4572622e-06 -198.17151 0 Loop time of 0.209891 on 1 procs for 12 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 = -198.171509426 -198.171509426 -198.171509426 Force two-norm initial, final = 2.66564e-07 1.39671e-08 Force max component initial, final = 1.98791e-07 7.88537e-09 Final line search alpha, max atom move = 1 7.88537e-09 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16664 | 0.16664 | 0.16664 | 0.0 | 79.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.01 Other | | 0.04259 | | | 20.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313196 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313196 -198.17151 -198.17151 3.5923874e-06 -4.9968048e-05 1.4448004e-06 5.9300409e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313196 -198.17151 -198.17151 3.5923874e-06 -4.9968048e-05 1.4448004e-06 5.9300409e-05 -198.17151 0 313200 -198.17151 -198.17151 1.8473828e-08 -2.7987766e-08 9.4999705e-08 -1.1590454e-08 -198.17151 0 313232 -198.17151 -198.17151 1.3752716e-07 -1.8604309e-07 -1.5801711e-07 7.566417e-07 -198.17151 0 Loop time of 0.58648 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509419 -198.171509419 -198.171509419 Force two-norm initial, final = 2.58266e-07 6.89445e-09 Force max component initial, final = 1.90295e-07 2.42807e-09 Final line search alpha, max atom move = 0.5 1.21403e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52614 | 0.52614 | 0.52614 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Other | | 0.05845 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313232 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313232 -198.17151 -198.17151 3.5792138e-06 -5.1108084e-05 -6.6232636e-07 6.2508051e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313232 -198.17151 -198.17151 3.5792138e-06 -5.1108084e-05 -6.6232636e-07 6.2508051e-05 -198.17151 0 313300 -198.17151 -198.17151 8.8492001e-07 -8.0199529e-06 6.3277213e-06 4.3469916e-06 -198.17151 0 313392 -198.17151 -198.17151 2.0966648e-09 -3.05124e-09 7.1858145e-11 9.2693761e-09 -198.17151 0 Loop time of 2.63965 on 1 procs for 160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509412 -198.171509412 -198.171509412 Force two-norm initial, final = 2.68048e-07 3.38678e-11 Force max component initial, final = 2.00589e-07 2.97455e-11 Final line search alpha, max atom move = 1 2.97455e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4188 | 2.4188 | 2.4188 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044726 | 0.044726 | 0.044726 | 0.0 | 1.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Other | | 0.1758 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313392 -198.17151 -198.17151 3.4427775e-06 -5.0916618e-05 -5.0944453e-07 6.1754395e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313392 -198.17151 -198.17151 3.4427775e-06 -5.0916618e-05 -5.0944453e-07 6.1754395e-05 -198.17151 0 313400 -198.17151 -198.17151 7.2900989e-08 5.0365656e-06 -1.3102752e-06 -3.5075874e-06 -198.17151 0 313500 -198.17151 -198.17151 2.3957453e-08 3.8723812e-08 6.8362363e-09 2.6312311e-08 -198.17151 0 313526 -198.17151 -198.17151 2.1724902e-09 5.8972741e-10 4.8193923e-09 1.1083511e-09 -198.17151 0 Loop time of 2.21098 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509405 -198.171509405 -198.171509405 Force two-norm initial, final = 2.65787e-07 2.86065e-11 Force max component initial, final = 1.9817e-07 1.54655e-11 Final line search alpha, max atom move = 1 1.54655e-11 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0651 | 2.0651 | 2.0651 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065827 | 0.0065827 | 0.0065827 | 0.0 | 0.30 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Other | | 0.139 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313526 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313526 -198.17151 -198.17151 3.4418521e-06 -5.0904488e-05 -5.0991036e-07 6.1739955e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313526 -198.17151 -198.17151 3.4418521e-06 -5.0904488e-05 -5.0991036e-07 6.1739955e-05 -198.17151 0 313600 -198.17151 -198.17151 -1.2796194e-07 1.6462849e-07 -4.0444155e-07 -1.4407276e-07 -198.17151 0 313642 -198.17151 -198.17151 -1.6483225e-09 -3.8584326e-09 1.3412484e-09 -2.4277834e-09 -198.17151 0 Loop time of 1.90507 on 1 procs for 116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509399 -198.171509399 -198.171509399 Force two-norm initial, final = 2.65729e-07 1.6397e-11 Force max component initial, final = 1.98124e-07 1.23817e-11 Final line search alpha, max atom move = 1 1.23817e-11 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 1.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.020613 | 0.020613 | 0.020613 | 0.0 | 1.08 Other | | 0.07068 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313642 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313642 -198.17151 -198.17151 3.437012e-06 -5.0900499e-05 -5.1863259e-07 6.1730168e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313642 -198.17151 -198.17151 3.437012e-06 -5.0900499e-05 -5.1863259e-07 6.1730168e-05 -198.17151 0 313700 -198.17151 -198.17151 3.8661015e-07 2.2121298e-07 5.8358738e-07 3.550301e-07 -198.17151 0 313730 -198.17151 -198.17151 2.302218e-08 2.4407777e-08 2.7717481e-08 1.6941281e-08 -198.17151 0 Loop time of 1.43768 on 1 procs for 88 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 = -198.171509392 -198.171509392 -198.171509392 Force two-norm initial, final = 2.65696e-07 1.38341e-10 Force max component initial, final = 1.98093e-07 8.89456e-11 Final line search alpha, max atom move = 1 8.89456e-11 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044336 | 0.0044336 | 0.0044336 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Other | | 0.08708 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 313730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313730 -198.17151 -198.17151 3.4606794e-06 -5.0863812e-05 -4.9745824e-07 6.1743308e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313730 -198.17151 -198.17151 3.4606794e-06 -5.0863812e-05 -4.9745824e-07 6.1743308e-05 -198.17151 0 313800 -198.17151 -198.17151 5.3701034e-07 8.1407048e-07 3.9616713e-07 4.0079339e-07 -198.17151 0 313900 -198.17151 -198.17151 -1.4110427e-08 1.0108257e-08 -5.3066227e-08 6.2668781e-10 -198.17151 0 314000 -198.17151 -198.17151 1.4709402e-09 1.2429077e-09 1.3366508e-09 1.8332622e-09 -198.17151 0 314073 -198.17151 -198.17151 -2.9207399e-10 -5.1846475e-10 1.1138261e-10 -4.6913985e-10 -198.17151 0 Loop time of 5.62563 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509385 -198.171509385 -198.171509385 Force two-norm initial, final = 2.65655e-07 2.73781e-12 Force max component initial, final = 1.98135e-07 1.66376e-12 Final line search alpha, max atom move = 1 1.66376e-12 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2622 | 5.2622 | 5.2622 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094197 | 0.094197 | 0.094197 | 0.0 | 1.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.01 Other | | 0.2684 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 314073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314073 -198.17151 -198.17151 3.4363269e-06 -5.088028e-05 -5.3032199e-07 6.1719583e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314073 -198.17151 -198.17151 3.4363269e-06 -5.088028e-05 -5.3032199e-07 6.1719583e-05 -198.17151 0 314100 -198.17151 -198.17151 4.4414481e-09 -9.6731496e-09 1.0562578e-08 1.2434916e-08 -198.17151 0 314178 -198.17151 -198.17151 6.7109738e-09 9.2188249e-09 1.023861e-08 6.7548672e-10 -198.17151 0 Loop time of 1.71808 on 1 procs for 105 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509378 -198.171509378 -198.171509378 Force two-norm initial, final = 2.65631e-07 5.90727e-11 Force max component initial, final = 1.98059e-07 3.28558e-11 Final line search alpha, max atom move = 1 3.28558e-11 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 2.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Other | | 0.1342 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 314178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314178 -198.17151 -198.17151 3.4423192e-06 -5.0862056e-05 -5.2542598e-07 6.1714439e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314178 -198.17151 -198.17151 3.4423192e-06 -5.0862056e-05 -5.2542598e-07 6.1714439e-05 -198.17151 0 314200 -198.17151 -198.17151 -6.5404675e-09 -4.4746129e-08 -3.5965011e-08 6.1089738e-08 -198.17151 0 314300 -198.17151 -198.17151 -1.0476322e-08 -1.5914935e-08 -2.7496849e-08 1.1982818e-08 -198.17151 0 314400 -198.17151 -198.17151 -1.0138965e-09 -9.4099421e-09 -1.9055912e-09 8.2738438e-09 -198.17151 0 314457 -198.17151 -198.17151 3.3677879e-09 2.8752719e-09 6.8040735e-10 6.5476845e-09 -198.17151 0 Loop time of 4.52043 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509371 -198.171509371 -198.171509371 Force two-norm initial, final = 2.65583e-07 2.78563e-11 Force max component initial, final = 1.98042e-07 2.10116e-11 Final line search alpha, max atom move = 1 2.10116e-11 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2029 | 4.2029 | 4.2029 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 2.47 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.01 Other | | 0.2053 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 314457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314457 -198.17151 -198.17151 3.4379806e-06 -5.0859956e-05 -5.4020917e-07 6.1714107e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314457 -198.17151 -198.17151 3.4379806e-06 -5.0859956e-05 -5.4020917e-07 6.1714107e-05 -198.17151 0 314500 -198.17151 -198.17151 -2.987221e-07 -2.532058e-07 2.5032742e-07 -8.9328792e-07 -198.17151 0 314506 -198.17151 -198.17151 -5.3059295e-08 -4.7950514e-07 2.3849818e-08 2.9647744e-07 -198.17151 0 Loop time of 0.801576 on 1 procs for 49 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509364 -198.171509364 -198.171509364 Force two-norm initial, final = 2.65578e-07 3.76738e-09 Force max component initial, final = 1.98041e-07 1.53874e-09 Final line search alpha, max atom move = 1 1.53874e-09 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75072 | 0.75072 | 0.75072 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024595 | 0.0024595 | 0.0024595 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Other | | 0.04826 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 314506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314506 -198.17151 -198.17151 3.3805206e-06 -5.1333868e-05 -5.2228731e-07 6.1997718e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314506 -198.17151 -198.17151 3.3805206e-06 -5.1333868e-05 -5.2228731e-07 6.1997718e-05 -198.17151 0 314600 -198.17151 -198.17151 -2.8121865e-09 -3.1883597e-09 3.2182992e-09 -8.4664989e-09 -198.17151 0 314700 -198.17151 -198.17151 -2.6247398e-09 -2.028729e-09 -3.5327526e-09 -2.3127377e-09 -198.17151 0 314721 -198.17151 -198.17151 -2.5720177e-09 -2.48787e-09 -7.7143844e-09 2.4862012e-09 -198.17151 0 Loop time of 3.51129 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509358 -198.171509358 -198.171509358 Force two-norm initial, final = 2.67216e-07 2.76766e-11 Force max component initial, final = 1.98951e-07 2.47555e-11 Final line search alpha, max atom move = 1 2.47555e-11 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2473 | 3.2473 | 3.2473 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071759 | 0.071759 | 0.071759 | 0.0 | 2.04 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.1918 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 314721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314721 -198.17151 -198.17151 3.4300138e-06 -5.0848379e-05 -5.5908425e-07 6.1697504e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314721 -198.17151 -198.17151 3.4300138e-06 -5.0848379e-05 -5.5908425e-07 6.1697504e-05 -198.17151 0 314800 -198.17151 -198.17151 -6.8409513e-07 -7.9664157e-07 -5.608242e-07 -6.9481963e-07 -198.17151 0 314900 -198.17151 -198.17151 8.6298717e-10 1.1187701e-09 -5.4706316e-10 2.0172545e-09 -198.17151 0 314971 -198.17151 -198.17151 5.1090242e-10 -1.7741676e-10 5.001187e-10 1.2100053e-09 -198.17151 0 Loop time of 4.11075 on 1 procs for 250 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509351 -198.171509351 -198.171509351 Force two-norm initial, final = 2.65515e-07 4.49167e-12 Force max component initial, final = 1.97988e-07 3.88292e-12 Final line search alpha, max atom move = 1 3.88292e-12 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7624 | 3.7624 | 3.7624 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052993 | 0.052993 | 0.052993 | 0.0 | 1.29 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.01 Other | | 0.2948 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 314971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314971 -198.17151 -198.17151 3.4320841e-06 -5.0837631e-05 -5.5604768e-07 6.1689931e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314971 -198.17151 -198.17151 3.4320841e-06 -5.0837631e-05 -5.5604768e-07 6.1689931e-05 -198.17151 0 315000 -198.17151 -198.17151 -1.6529e-06 7.0792403e-06 -1.0928533e-05 -1.1094075e-06 -198.17151 0 315007 -198.17151 -198.17151 -1.6592758e-08 1.1733775e-07 -1.6215294e-07 -4.9630805e-09 -198.17151 0 Loop time of 0.590526 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509344 -198.171509344 -198.171509344 Force two-norm initial, final = 2.65476e-07 3.5287e-09 Force max component initial, final = 1.97963e-07 1.44016e-09 Final line search alpha, max atom move = 0.5 7.2008e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56287 | 0.56287 | 0.56287 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Other | | 0.02577 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315007 -198.17151 -198.17151 3.4139545e-06 -5.0711688e-05 -7.2393099e-07 6.1677483e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315007 -198.17151 -198.17151 3.4139545e-06 -5.0711688e-05 -7.2393099e-07 6.1677483e-05 -198.17151 0 315044 -198.17151 -198.17151 2.3721704e-08 1.8298144e-07 -2.7803731e-08 -8.4012594e-08 -198.17151 0 Loop time of 0.593206 on 1 procs for 37 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509337 -198.171509337 -198.171509337 Force two-norm initial, final = 2.65216e-07 6.39961e-09 Force max component initial, final = 1.97924e-07 2.5953e-09 Final line search alpha, max atom move = 0.5 1.29765e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56511 | 0.56511 | 0.56511 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Other | | 0.02607 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315044 -198.17151 -198.17151 3.4532615e-06 -5.0637565e-05 -5.94835e-07 6.1592185e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315044 -198.17151 -198.17151 3.4532615e-06 -5.0637565e-05 -5.94835e-07 6.1592185e-05 -198.17151 0 315100 -198.17151 -198.17151 -1.6055998e-08 -3.72416e-07 1.8187043e-07 1.4237757e-07 -198.17151 0 315200 -198.17151 -198.17151 -2.4332163e-08 -3.1504799e-08 -4.7932932e-08 6.4412432e-09 -198.17151 0 315300 -198.17151 -198.17151 6.301632e-10 -7.9852397e-09 -2.3766521e-10 1.0113395e-08 -198.17151 0 315400 -198.17151 -198.17151 -8.6231754e-10 2.1106424e-09 8.6812194e-10 -5.565717e-09 -198.17151 0 315460 -198.17151 -198.17151 1.2885888e-09 1.8287198e-09 8.3676671e-10 1.20028e-09 -198.17151 0 Loop time of 6.78807 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 = -198.17150933 -198.17150933 -198.17150933 Force two-norm initial, final = 2.64852e-07 1.03816e-11 Force max component initial, final = 1.9765e-07 5.86838e-12 Final line search alpha, max atom move = 1 5.86838e-12 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3806 | 6.3806 | 6.3806 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061158 | 0.061158 | 0.061158 | 0.0 | 0.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.01 Other | | 0.3454 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315460 -198.17151 -198.17151 3.4298141e-06 -5.0810258e-05 -5.714087e-07 6.1671109e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315460 -198.17151 -198.17151 3.4298141e-06 -5.0810258e-05 -5.714087e-07 6.1671109e-05 -198.17151 0 315500 -198.17151 -198.17151 8.382002e-06 4.6343982e-06 7.3350819e-06 1.3176526e-05 -198.17151 0 315600 -198.17151 -198.17151 -3.1676806e-09 -1.0073558e-08 -5.6452814e-09 6.2157972e-09 -198.17151 0 315604 -198.17151 -198.17151 -1.8710418e-09 7.5373444e-09 4.4941294e-09 -1.7644599e-08 -198.17151 0 Loop time of 2.32544 on 1 procs for 144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509324 -198.171509324 -198.171509324 Force two-norm initial, final = 2.65377e-07 7.63464e-11 Force max component initial, final = 1.97903e-07 5.66217e-11 Final line search alpha, max atom move = 1 5.66217e-11 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1372 | 2.1372 | 2.1372 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068104 | 0.068104 | 0.068104 | 0.0 | 2.93 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Other | | 0.1198 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315604 -198.17151 -198.17151 3.4256518e-06 -5.0796051e-05 -5.7298242e-07 6.1645989e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315604 -198.17151 -198.17151 3.4256518e-06 -5.0796051e-05 -5.7298242e-07 6.1645989e-05 -198.17151 0 315658 -198.17151 -198.17151 -1.1277443e-08 9.0621926e-07 -1.1094524e-06 1.6940085e-07 -198.17151 0 Loop time of 0.89249 on 1 procs for 54 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509317 -198.171509317 -198.171509317 Force two-norm initial, final = 2.65288e-07 5.63155e-09 Force max component initial, final = 1.97822e-07 3.56024e-09 Final line search alpha, max atom move = 1 3.56024e-09 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82431 | 0.82431 | 0.82431 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Other | | 0.04507 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315658 -198.17151 -198.17151 3.4152152e-06 -4.9888961e-05 -1.6921749e-06 6.1826782e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315658 -198.17151 -198.17151 3.4152152e-06 -4.9888961e-05 -1.6921749e-06 6.1826782e-05 -198.17151 0 315700 -198.17151 -198.17151 1.0538678e-05 1.1258652e-05 1.2040334e-05 8.3170479e-06 -198.17151 0 315800 -198.17151 -198.17151 -4.2860499e-09 -1.4325582e-08 1.1078476e-08 -9.6110437e-09 -198.17151 0 315809 -198.17151 -198.17151 -3.2654773e-09 1.1247053e-08 -1.3644151e-08 -7.3993335e-09 -198.17151 0 Loop time of 2.4531 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 = -198.17150931 -198.17150931 -198.17150931 Force two-norm initial, final = 2.64003e-07 6.17592e-11 Force max component initial, final = 1.98403e-07 4.37842e-11 Final line search alpha, max atom move = 1 4.37842e-11 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3408 | 2.3408 | 2.3408 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 1.14 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.08401 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315809 -198.17151 -198.17151 3.4222175e-06 -5.0775458e-05 -6.016097e-07 6.164372e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315809 -198.17151 -198.17151 3.4222175e-06 -5.0775458e-05 -6.016097e-07 6.164372e-05 -198.17151 0 315853 -198.17151 -198.17151 8.0187598e-08 -1.5943487e-06 3.5119258e-06 -1.6770143e-06 -198.17151 0 Loop time of 0.728186 on 1 procs for 44 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509303 -198.171509303 -198.171509303 Force two-norm initial, final = 2.65242e-07 1.40065e-08 Force max component initial, final = 1.97815e-07 1.12698e-08 Final line search alpha, max atom move = 1 1.12698e-08 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67825 | 0.67825 | 0.67825 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022537 | 0.022537 | 0.022537 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Other | | 0.02731 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315853 -198.17151 -198.17151 3.5046509e-06 -5.2372626e-05 2.9187624e-06 5.9967816e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315853 -198.17151 -198.17151 3.5046509e-06 -5.2372626e-05 2.9187624e-06 5.9967816e-05 -198.17151 0 315894 -198.17151 -198.17151 -5.3064218e-06 -7.4786288e-06 -3.0190003e-06 -5.4216364e-06 -198.17151 0 Loop time of 0.683007 on 1 procs for 41 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509296 -198.171509296 -198.171509296 Force two-norm initial, final = 2.64671e-07 3.16741e-08 Force max component initial, final = 1.92437e-07 2.3999e-08 Final line search alpha, max atom move = 1 2.3999e-08 Iterations, force evaluations = 41 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61326 | 0.61326 | 0.61326 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020263 | 0.0020263 | 0.0020263 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Other | | 0.06764 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 315894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315894 -198.17151 -198.17151 -1.882963e-06 -5.8248425e-05 -3.6174143e-06 5.621695e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315894 -198.17151 -198.17151 -1.882963e-06 -5.8248425e-05 -3.6174143e-06 5.621695e-05 -198.17151 0 315900 -198.17151 -198.17151 2.1550176e-05 3.1864463e-05 2.6913273e-05 5.8727924e-06 -198.17151 0 316000 -198.17151 -198.17151 8.5419979e-08 9.3041195e-08 1.833635e-08 1.4488239e-07 -198.17151 0 316100 -198.17151 -198.17151 -3.3653578e-08 -4.1031358e-08 -6.5495168e-08 5.5657917e-09 -198.17151 0 316200 -198.17151 -198.17151 -4.0789511e-09 1.498267e-08 -5.0167654e-09 -2.2202758e-08 -198.17151 0 316267 -198.17151 -198.17151 2.1284668e-10 8.0058904e-11 -1.1344925e-10 6.7193039e-10 -198.17151 0 Loop time of 6.16947 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 = -198.17150929 -198.17150929 -198.17150929 Force two-norm initial, final = 2.68922e-07 1.26986e-11 Force max component initial, final = 1.8692e-07 2.47568e-12 Final line search alpha, max atom move = 1 2.47568e-12 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6962 | 5.6962 | 5.6962 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07576 | 0.07576 | 0.07576 | 0.0 | 1.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.01 Other | | 0.3966 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 316267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316267 -198.17151 -198.17151 3.4226828e-06 -5.0761256e-05 -6.0371024e-07 6.1633015e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316267 -198.17151 -198.17151 3.4226828e-06 -5.0761256e-05 -6.0371024e-07 6.1633015e-05 -198.17151 0 316300 -198.17151 -198.17151 -7.5430471e-06 -8.9000882e-06 -4.7533337e-06 -8.9757194e-06 -198.17151 0 316319 -198.17151 -198.17151 9.8528167e-06 1.0166023e-05 9.8603018e-06 9.532125e-06 -198.17151 0 Loop time of 0.868527 on 1 procs for 52 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509283 -198.171509283 -198.171509283 Force two-norm initial, final = 2.65187e-07 5.48313e-08 Force max component initial, final = 1.97781e-07 3.26228e-08 Final line search alpha, max atom move = 1 3.26228e-08 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80064 | 0.80064 | 0.80064 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Other | | 0.06509 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 316319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316319 -198.17151 -198.17151 1.3274259e-05 -4.0586816e-05 9.251417e-06 7.1158177e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316319 -198.17151 -198.17151 1.3274259e-05 -4.0586816e-05 9.251417e-06 7.1158177e-05 -198.17151 0 316400 -198.17151 -198.17151 2.7798947e-08 1.0514829e-07 3.3020209e-07 -3.5195354e-07 -198.17151 0 316500 -198.17151 -198.17151 -4.5325913e-08 1.5984096e-08 -1.238741e-07 -2.8087739e-08 -198.17151 0 316600 -198.17151 -198.17151 -4.0162353e-10 -9.5102713e-10 -1.0474419e-09 7.935984e-10 -198.17151 0 316634 -198.17151 -198.17151 -1.3321451e-10 -9.6009917e-11 -3.1336958e-10 9.735971e-12 -198.17151 0 Loop time of 5.13687 on 1 procs for 315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509276 -198.171509276 -198.171509276 Force two-norm initial, final = 2.73243e-07 1.86588e-12 Force max component initial, final = 2.28347e-07 1.00561e-12 Final line search alpha, max atom move = 1 1.00561e-12 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7503 | 4.7503 | 4.7503 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09688 | 0.09688 | 0.09688 | 0.0 | 1.89 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.2889 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 316634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316634 -198.17151 -198.17151 3.4203023e-06 -5.0744536e-05 -6.1438159e-07 6.1619824e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316634 -198.17151 -198.17151 3.4203023e-06 -5.0744536e-05 -6.1438159e-07 6.1619824e-05 -198.17151 0 316670 -198.17151 -198.17151 4.0814407e-09 1.9749933e-08 7.6798686e-08 -8.4304296e-08 -198.17151 0 Loop time of 0.607486 on 1 procs for 36 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 = -198.171509269 -198.171509269 -198.171509269 Force two-norm initial, final = 2.65124e-07 3.48847e-09 Force max component initial, final = 1.97738e-07 1.44346e-09 Final line search alpha, max atom move = 0.5 7.2173e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56331 | 0.56331 | 0.56331 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Other | | 0.02597 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 316670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316670 -198.17151 -198.17151 3.4234977e-06 -5.0716205e-05 -5.42524e-07 6.1529222e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316670 -198.17151 -198.17151 3.4234977e-06 -5.0716205e-05 -5.42524e-07 6.1529222e-05 -198.17151 0 316700 -198.17151 -198.17151 -7.0680647e-08 3.329714e-07 1.6031841e-07 -7.0533175e-07 -198.17151 0 316800 -198.17151 -198.17151 2.0258946e-08 3.2161639e-08 7.4398517e-08 -4.5783317e-08 -198.17151 0 316856 -198.17151 -198.17151 1.016534e-07 -9.0925511e-08 2.2925324e-07 1.6663248e-07 -198.17151 0 Loop time of 3.06132 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509263 -198.171509263 -198.171509263 Force two-norm initial, final = 2.64873e-07 9.69202e-10 Force max component initial, final = 1.97448e-07 7.35675e-10 Final line search alpha, max atom move = 1 7.35675e-10 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8275 | 2.8275 | 2.8275 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066154 | 0.066154 | 0.066154 | 0.0 | 2.16 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.1672 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 316856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316856 -198.17151 -198.17151 3.5200529e-06 -5.0818444e-05 -3.9529914e-07 6.1773901e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316856 -198.17151 -198.17151 3.5200529e-06 -5.0818444e-05 -3.9529914e-07 6.1773901e-05 -198.17151 0 316900 -198.17151 -198.17151 4.824957e-08 -7.4237719e-08 -4.2770747e-08 2.6175717e-07 -198.17151 0 317000 -198.17151 -198.17151 2.1062091e-08 3.8070242e-09 3.8577485e-08 2.0801766e-08 -198.17151 0 317010 -198.17151 -198.17151 -2.8737559e-09 6.3043523e-08 -7.094657e-08 -7.1822088e-10 -198.17151 0 Loop time of 2.53895 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509256 -198.171509256 -198.171509256 Force two-norm initial, final = 2.65622e-07 3.0496e-10 Force max component initial, final = 1.98233e-07 2.27668e-10 Final line search alpha, max atom move = 1 2.27668e-10 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.324 | 2.324 | 2.324 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 1.10 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Other | | 0.1865 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 317010 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317010 -198.17151 -198.17151 3.4145209e-06 -5.0655995e-05 -7.007137e-07 6.1600271e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317010 -198.17151 -198.17151 3.4145209e-06 -5.0655995e-05 -7.007137e-07 6.1600271e-05 -198.17151 0 317078 -198.17151 -198.17151 1.7981223e-07 1.593232e-07 2.068223e-07 1.7329118e-07 -198.17151 0 Loop time of 1.12217 on 1 procs for 68 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509249 -198.171509249 -198.171509249 Force two-norm initial, final = 2.64903e-07 2.11432e-09 Force max component initial, final = 1.97676e-07 6.63694e-10 Final line search alpha, max atom move = 1 6.63694e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Other | | 0.04705 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 317078 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317078 -198.17151 -198.17151 3.5961973e-06 -5.0551251e-05 -4.2818505e-07 6.1768028e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317078 -198.17151 -198.17151 3.5961973e-06 -5.0551251e-05 -4.2818505e-07 6.1768028e-05 -198.17151 0 317100 -198.17151 -198.17151 -5.7215072e-08 9.0137443e-08 -3.6284912e-07 1.0106646e-07 -198.17151 0 317200 -198.17151 -198.17151 1.254777e-06 -5.6147938e-07 -2.1706511e-06 6.4964615e-06 -198.17151 0 317232 -198.17151 -198.17151 -9.5947252e-08 -1.6937233e-08 -8.0096889e-08 -1.9080763e-07 -198.17151 0 Loop time of 2.50645 on 1 procs for 154 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509242 -198.171509242 -198.171509242 Force two-norm initial, final = 2.65131e-07 6.69735e-10 Force max component initial, final = 1.98214e-07 6.12303e-10 Final line search alpha, max atom move = 1 6.12303e-10 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3369 | 2.3369 | 2.3369 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064485 | 0.064485 | 0.064485 | 0.0 | 2.57 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Other | | 0.1047 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 317232 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317232 -198.17151 -198.17151 3.3194077e-06 -5.0719087e-05 -7.2030805e-07 6.1397618e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317232 -198.17151 -198.17151 3.3194077e-06 -5.0719087e-05 -7.2030805e-07 6.1397618e-05 -198.17151 0 317300 -198.17151 -198.17151 -1.6786154e-06 -2.8498373e-06 -1.8925109e-07 -1.9967578e-06 -198.17151 0 317400 -198.17151 -198.17151 9.0517932e-08 -4.1114111e-09 2.1340323e-07 6.2261971e-08 -198.17151 0 317500 -198.17151 -198.17151 9.50646e-08 1.7680912e-07 -1.4823107e-07 2.5661575e-07 -198.17151 0 317600 -198.17151 -198.17151 3.3313862e-08 2.4691738e-08 4.5148413e-08 3.0101437e-08 -198.17151 0 317700 -198.17151 -198.17151 5.0941193e-09 1.1589709e-08 -3.5585907e-09 7.2512396e-09 -198.17151 0 317701 -198.17151 -198.17151 6.5618934e-11 -6.7992198e-10 9.0452726e-10 -2.7748484e-11 -198.17151 0 Loop time of 7.73457 on 1 procs for 469 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 = -198.171509235 -198.171509235 -198.171509235 Force two-norm initial, final = 2.64543e-07 1.19567e-11 Force max component initial, final = 1.97025e-07 2.90263e-12 Final line search alpha, max atom move = 1 2.90263e-12 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1532 | 7.1532 | 7.1532 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 2.04 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.4224 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 317701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317701 -198.17151 -198.17151 3.4144288e-06 -5.0694338e-05 -6.4455363e-07 6.1582178e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317701 -198.17151 -198.17151 3.4144288e-06 -5.0694338e-05 -6.4455363e-07 6.1582178e-05 -198.17151 0 317800 -198.17151 -198.17151 8.3511432e-09 2.2216209e-08 3.0790479e-08 -2.7953259e-08 -198.17151 0 317900 -198.17151 -198.17151 -7.824545e-10 8.2563128e-10 -2.393042e-09 -7.7995282e-10 -198.17151 0 317971 -198.17151 -198.17151 -1.3810195e-09 -1.4887276e-09 -1.1814888e-09 -1.4728422e-09 -198.17151 0 Loop time of 4.40738 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509229 -198.171509229 -198.171509229 Force two-norm initial, final = 2.64934e-07 9.38031e-12 Force max component initial, final = 1.97618e-07 4.77734e-12 Final line search alpha, max atom move = 1 4.77734e-12 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0495 | 4.0495 | 4.0495 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070643 | 0.070643 | 0.070643 | 0.0 | 1.60 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.01 Other | | 0.2866 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 317971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317971 -198.17151 -198.17151 3.411949e-06 -5.0686733e-05 -6.5187598e-07 6.1574456e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317971 -198.17151 -198.17151 3.411949e-06 -5.0686733e-05 -6.5187598e-07 6.1574456e-05 -198.17151 0 318000 -198.17151 -198.17151 1.2533648e-06 1.3839537e-06 1.0361961e-06 1.3399447e-06 -198.17151 0 318100 -198.17151 -198.17151 -1.1584952e-09 -1.8033404e-09 -3.7980588e-09 2.1259135e-09 -198.17151 0 318200 -198.17151 -198.17151 3.9809468e-09 3.6298422e-09 3.7450739e-09 4.5679244e-09 -198.17151 0 318215 -198.17151 -198.17151 2.2856228e-09 2.8544668e-09 1.6149097e-09 2.387492e-09 -198.17151 0 Loop time of 4.02948 on 1 procs for 244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509222 -198.171509222 -198.171509222 Force two-norm initial, final = 2.649e-07 1.32293e-11 Force max component initial, final = 1.97593e-07 9.16001e-12 Final line search alpha, max atom move = 1 9.16001e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7343 | 3.7343 | 3.7343 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09375 | 0.09375 | 0.09375 | 0.0 | 2.33 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.01 Other | | 0.2008 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 318215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318215 -198.17151 -198.17151 3.4145966e-06 -5.0673922e-05 -6.5433848e-07 6.157205e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318215 -198.17151 -198.17151 3.4145966e-06 -5.0673922e-05 -6.5433848e-07 6.157205e-05 -198.17151 0 318237 -198.17151 -198.17151 1.0248843e-08 3.1022868e-08 3.9145777e-08 -3.9422116e-08 -198.17151 0 Loop time of 0.355575 on 1 procs for 22 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509215 -198.171509215 -198.171509215 Force two-norm initial, final = 2.64869e-07 5.54466e-09 Force max component initial, final = 1.97585e-07 1.75563e-09 Final line search alpha, max atom move = 1 1.75563e-09 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33058 | 0.33058 | 0.33058 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Other | | 0.02382 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 318237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318237 -198.17151 -198.17151 3.4215464e-06 -5.0637287e-05 -6.2199524e-07 6.1523921e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318237 -198.17151 -198.17151 3.4215464e-06 -5.0637287e-05 -6.2199524e-07 6.1523921e-05 -198.17151 0 318300 -198.17151 -198.17151 9.4451633e-07 1.4886757e-06 1.6833838e-06 -3.3851049e-07 -198.17151 0 318400 -198.17151 -198.17151 2.4077735e-07 2.5648572e-07 2.0431118e-07 2.6153514e-07 -198.17151 0 318500 -198.17151 -198.17151 6.3220531e-08 5.2592281e-08 -1.6965712e-07 3.0672644e-07 -198.17151 0 318525 -198.17151 -198.17151 2.4781871e-08 1.3030597e-08 4.1464038e-08 1.9850979e-08 -198.17151 0 Loop time of 4.72943 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509208 -198.171509208 -198.171509208 Force two-norm initial, final = 2.64735e-07 1.7019e-10 Force max component initial, final = 1.97431e-07 1.33058e-10 Final line search alpha, max atom move = 1 1.33058e-10 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3928 | 4.3928 | 4.3928 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075536 | 0.075536 | 0.075536 | 0.0 | 1.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.01 Other | | 0.2603 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 318525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318525 -198.17151 -198.17151 3.4350593e-06 -5.0646839e-05 -6.2492397e-07 6.1576941e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318525 -198.17151 -198.17151 3.4350593e-06 -5.0646839e-05 -6.2492397e-07 6.1576941e-05 -198.17151 0 318600 -198.17151 -198.17151 -1.5142987e-06 -9.6471752e-07 -5.8357665e-06 2.2575878e-06 -198.17151 0 318642 -198.17151 -198.17151 -6.0584017e-08 -4.3640039e-08 -8.7258416e-08 -5.0853596e-08 -198.17151 0 Loop time of 1.92919 on 1 procs for 117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509202 -198.171509202 -198.171509202 Force two-norm initial, final = 2.64831e-07 5.02878e-10 Force max component initial, final = 1.97601e-07 2.80013e-10 Final line search alpha, max atom move = 1 2.80013e-10 Iterations, force evaluations = 117 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042568 | 0.042568 | 0.042568 | 0.0 | 2.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Other | | 0.1323 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 318642 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318642 -198.17151 -198.17151 3.3486727e-06 -5.0695109e-05 -7.588966e-07 6.1500024e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318642 -198.17151 -198.17151 3.3486727e-06 -5.0695109e-05 -7.588966e-07 6.1500024e-05 -198.17151 0 318700 -198.17151 -198.17151 4.4637906e-08 2.3706925e-07 -2.7738302e-07 1.7422749e-07 -198.17151 0 318716 -198.17151 -198.17151 -1.0827185e-07 -1.0706693e-07 -1.10904e-07 -1.0684463e-07 -198.17151 0 Loop time of 1.22557 on 1 procs for 74 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509195 -198.171509195 -198.171509195 Force two-norm initial, final = 2.64742e-07 1.17333e-09 Force max component initial, final = 1.97354e-07 3.55892e-10 Final line search alpha, max atom move = 0.5 1.77946e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037119 | 0.0037119 | 0.0037119 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Other | | 0.0932 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 318716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318716 -198.17151 -198.17151 3.3000014e-06 -5.0750029e-05 -7.8772483e-07 6.1437758e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318716 -198.17151 -198.17151 3.3000014e-06 -5.0750029e-05 -7.8772483e-07 6.1437758e-05 -198.17151 0 318734 -198.17151 -198.17151 -4.6812202e-09 -1.5811917e-06 -2.9761955e-06 4.5433435e-06 -198.17151 0 Loop time of 0.304793 on 1 procs for 18 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509188 -198.171509188 -198.171509188 Force two-norm initial, final = 2.64708e-07 1.94216e-08 Force max component initial, final = 1.97154e-07 1.45796e-08 Final line search alpha, max atom move = 1 1.45796e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24384 | 0.24384 | 0.24384 | 0.0 | 80.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 7.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Other | | 0.03959 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 318734 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318734 -198.17151 -198.17151 3.402579e-06 -5.2215685e-05 -3.6582354e-06 6.6081657e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318734 -198.17151 -198.17151 3.402579e-06 -5.2215685e-05 -3.6582354e-06 6.6081657e-05 -198.17151 0 318800 -198.17151 -198.17151 1.4274061e-07 2.3402703e-07 1.2391889e-07 7.0275926e-08 -198.17151 0 318900 -198.17151 -198.17151 -2.9584655e-09 -3.2807673e-08 -6.0562094e-08 8.449437e-08 -198.17151 0 319000 -198.17151 -198.17151 4.3584093e-10 7.4118138e-11 2.912415e-10 9.4216315e-10 -198.17151 0 319022 -198.17151 -198.17151 -2.2575567e-10 1.0764724e-10 -6.4528104e-10 -1.3963323e-10 -198.17151 0 Loop time of 4.7302 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509181 -198.171509181 -198.171509181 Force two-norm initial, final = 2.79103e-07 2.68461e-12 Force max component initial, final = 2.12057e-07 2.07071e-12 Final line search alpha, max atom move = 1 2.07071e-12 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3486 | 4.3486 | 4.3486 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034816 | 0.034816 | 0.034816 | 0.0 | 0.74 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.346 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319022 -198.17151 -198.17151 3.4060199e-06 -5.0625951e-05 -6.8790571e-07 6.1531917e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319022 -198.17151 -198.17151 3.4060199e-06 -5.0625951e-05 -6.8790571e-07 6.1531917e-05 -198.17151 0 319100 -198.17151 -198.17151 -5.2025399e-07 -5.1781253e-07 -5.3686162e-07 -5.0608781e-07 -198.17151 0 319145 -198.17151 -198.17151 -1.0851388e-10 -4.0381369e-10 2.0046308e-10 -1.2219102e-10 -198.17151 0 Loop time of 2.00016 on 1 procs for 123 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 = -198.171509175 -198.171509175 -198.171509175 Force two-norm initial, final = 2.64679e-07 4.21156e-12 Force max component initial, final = 1.97456e-07 1.29584e-12 Final line search alpha, max atom move = 1 1.29584e-12 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.853 | 1.853 | 1.853 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 2.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Other | | 0.1002 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319145 -198.17151 -198.17151 3.4051196e-06 -5.0617981e-05 -6.9233242e-07 6.1525672e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319145 -198.17151 -198.17151 3.4051196e-06 -5.0617981e-05 -6.9233242e-07 6.1525672e-05 -198.17151 0 319200 -198.17151 -198.17151 -1.1170165e-07 -2.813884e-06 -9.8478931e-08 2.577258e-06 -198.17151 0 319260 -198.17151 -198.17151 -4.1445051e-09 1.3452952e-08 -2.9097752e-08 3.2112846e-09 -198.17151 0 Loop time of 1.86027 on 1 procs for 115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509168 -198.171509168 -198.171509168 Force two-norm initial, final = 2.64647e-07 1.04109e-10 Force max component initial, final = 1.97436e-07 9.33749e-11 Final line search alpha, max atom move = 1 9.33749e-11 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7269 | 1.7269 | 1.7269 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 1.40 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Other | | 0.1071 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319260 -198.17151 -198.17151 3.4000739e-06 -5.0595669e-05 -7.2684055e-07 6.1522731e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319260 -198.17151 -198.17151 3.4000739e-06 -5.0595669e-05 -7.2684055e-07 6.1522731e-05 -198.17151 0 319300 -198.17151 -198.17151 -8.2061316e-06 -8.1352198e-06 -8.4056876e-06 -8.0774873e-06 -198.17151 0 319400 -198.17151 -198.17151 7.1013467e-10 -1.3146441e-09 -2.3857555e-10 3.6836236e-09 -198.17151 0 319461 -198.17151 -198.17151 -4.1714924e-09 -1.2181122e-08 2.1002376e-10 -5.4337938e-10 -198.17151 0 Loop time of 3.29604 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509161 -198.171509161 -198.171509161 Force two-norm initial, final = 2.64597e-07 3.96933e-11 Force max component initial, final = 1.97427e-07 3.90893e-11 Final line search alpha, max atom move = 1 3.90893e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9858 | 2.9858 | 2.9858 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083379 | 0.083379 | 0.083379 | 0.0 | 2.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Other | | 0.2264 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319461 -198.17151 -198.17151 3.3990492e-06 -5.061282e-05 -7.0273285e-07 6.1512701e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319461 -198.17151 -198.17151 3.3990492e-06 -5.061282e-05 -7.0273285e-07 6.1512701e-05 -198.17151 0 319500 -198.17151 -198.17151 -2.9178496e-09 -1.470865e-07 -3.1097227e-08 1.6943018e-07 -198.17151 0 319537 -198.17151 -198.17151 1.1084817e-09 -2.5223776e-07 2.6663439e-07 -1.1071188e-08 -198.17151 0 Loop time of 1.27277 on 1 procs for 76 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509154 -198.171509154 -198.171509154 Force two-norm initial, final = 2.64607e-07 1.69333e-09 Force max component initial, final = 1.97395e-07 8.55632e-10 Final line search alpha, max atom move = 0.5 4.27816e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0202 | 0.0202 | 0.0202 | 0.0 | 1.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Other | | 0.08527 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319537 -198.17151 -198.17151 3.4032858e-06 -5.0844459e-05 -4.4158149e-07 6.1495898e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319537 -198.17151 -198.17151 3.4032858e-06 -5.0844459e-05 -4.4158149e-07 6.1495898e-05 -198.17151 0 319542 -198.17151 -198.17151 -3.9871298e-08 -2.557901e-09 1.1068343e-07 -2.2773942e-07 -198.17151 0 Loop time of 0.093215 on 1 procs for 5 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 = -198.171509148 -198.171509148 -198.171509148 Force two-norm initial, final = 2.64969e-07 1.82382e-08 Force max component initial, final = 1.97341e-07 7.66311e-09 Final line search alpha, max atom move = 1 7.66311e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092128 | 0.092128 | 0.092128 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.01 Other | | 0.000807 | | | 0.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319542 -198.17151 -198.17151 3.361324e-06 -5.0586293e-05 -6.0272506e-07 6.127299e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319542 -198.17151 -198.17151 3.361324e-06 -5.0586293e-05 -6.0272506e-07 6.127299e-05 -198.17151 0 319600 -198.17151 -198.17151 -5.6604992e-07 -4.0759189e-07 -5.2248115e-07 -7.6807672e-07 -198.17151 0 319679 -198.17151 -198.17151 4.9428789e-09 6.4075669e-09 7.5841264e-09 8.3694355e-10 -198.17151 0 Loop time of 2.28286 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509141 -198.171509141 -198.171509141 Force two-norm initial, final = 2.64619e-07 3.37138e-11 Force max component initial, final = 1.96625e-07 2.43375e-11 Final line search alpha, max atom move = 1 2.43375e-11 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1197 | 2.1197 | 2.1197 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 1.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Other | | 0.1396 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319679 -198.17151 -198.17151 3.4050962e-06 -5.0568904e-05 -7.1108118e-07 6.1495274e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319679 -198.17151 -198.17151 3.4050962e-06 -5.0568904e-05 -7.1108118e-07 6.1495274e-05 -198.17151 0 319700 -198.17151 -198.17151 -6.6701963e-08 5.2014882e-07 2.1299119e-07 -9.332459e-07 -198.17151 0 319772 -198.17151 -198.17151 3.6406929e-08 1.6086574e-08 1.5951376e-08 7.7182837e-08 -198.17151 0 Loop time of 1.55339 on 1 procs for 93 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 = -198.171509134 -198.171509134 -198.171509134 Force two-norm initial, final = 2.64478e-07 2.60758e-10 Force max component initial, final = 1.97339e-07 2.4768e-10 Final line search alpha, max atom move = 1 2.4768e-10 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025158 | 0.025158 | 0.025158 | 0.0 | 1.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Other | | 0.09598 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319772 -198.17151 -198.17151 3.4355802e-06 -5.0550732e-05 -7.0793007e-07 6.1565402e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319772 -198.17151 -198.17151 3.4355802e-06 -5.0550732e-05 -7.0793007e-07 6.1565402e-05 -198.17151 0 319800 -198.17151 -198.17151 -5.4945284e-07 -2.8453169e-07 -3.4736857e-07 -1.0164583e-06 -198.17151 0 319879 -198.17151 -198.17151 1.9505331e-09 4.3738178e-09 -7.1542425e-09 8.6320241e-09 -198.17151 0 Loop time of 1.789 on 1 procs for 107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509128 -198.171509128 -198.171509128 Force two-norm initial, final = 2.64607e-07 4.42887e-11 Force max component initial, final = 1.97564e-07 2.77002e-11 Final line search alpha, max atom move = 1 2.77002e-11 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6323 | 1.6323 | 1.6323 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054376 | 0.0054376 | 0.0054376 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.020571 | 0.020571 | 0.020571 | 0.0 | 1.15 Other | | 0.1306 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319879 -198.17151 -198.17151 3.4000947e-06 -5.0553982e-05 -7.362795e-07 6.1490545e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319879 -198.17151 -198.17151 3.4000947e-06 -5.0553982e-05 -7.362795e-07 6.1490545e-05 -198.17151 0 319900 -198.17151 -198.17151 2.0575792e-06 2.0139062e-06 2.0719886e-06 2.0868426e-06 -198.17151 0 319916 -198.17151 -198.17151 8.5631622e-09 8.2787058e-08 -8.254587e-08 2.5448298e-08 -198.17151 0 Loop time of 0.630442 on 1 procs for 37 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509121 -198.171509121 -198.171509121 Force two-norm initial, final = 2.64437e-07 3.48807e-09 Force max component initial, final = 1.97324e-07 1.44007e-09 Final line search alpha, max atom move = 0.5 7.20033e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56576 | 0.56576 | 0.56576 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042536 | 0.042536 | 0.042536 | 0.0 | 6.75 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.02203 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 319916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319916 -198.17151 -198.17151 3.4056821e-06 -5.0467121e-05 -8.169195e-07 6.1501087e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319916 -198.17151 -198.17151 3.4056821e-06 -5.0467121e-05 -8.169195e-07 6.1501087e-05 -198.17151 0 320000 -198.17151 -198.17151 -9.7682244e-09 8.7885818e-08 5.4003525e-08 -1.7119402e-07 -198.17151 0 320100 -198.17151 -198.17151 1.4463486e-08 3.4143736e-08 -9.5112256e-09 1.8757948e-08 -198.17151 0 320104 -198.17151 -198.17151 1.5979826e-08 -1.2500556e-08 2.8909406e-08 3.1530627e-08 -198.17151 0 Loop time of 3.11467 on 1 procs for 188 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 = -198.171509114 -198.171509114 -198.171509114 Force two-norm initial, final = 2.64301e-07 1.43948e-10 Force max component initial, final = 1.97357e-07 1.01182e-10 Final line search alpha, max atom move = 1 1.01182e-10 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7827 | 2.7827 | 2.7827 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 3.57 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Other | | 0.2204 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 320104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320104 -198.17151 -198.17151 3.4121019e-06 -5.0553929e-05 -7.1066749e-07 6.1500903e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320104 -198.17151 -198.17151 3.4121019e-06 -5.0553929e-05 -7.1066749e-07 6.1500903e-05 -198.17151 0 320200 -198.17151 -198.17151 -9.8460444e-09 -1.4662832e-08 5.7743566e-08 -7.2618867e-08 -198.17151 0 320257 -198.17151 -198.17151 1.9941905e-09 -1.0149078e-08 1.0415112e-08 5.7165376e-09 -198.17151 0 Loop time of 2.54358 on 1 procs for 153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509107 -198.171509107 -198.171509107 Force two-norm initial, final = 2.64461e-07 6.64376e-11 Force max component initial, final = 1.97357e-07 3.34222e-11 Final line search alpha, max atom move = 1 3.34222e-11 Iterations, force evaluations = 153 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3408 | 2.3408 | 2.3408 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 1.74 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Other | | 0.1581 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 320257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320257 -198.17151 -198.17151 3.3971031e-06 -5.0543096e-05 -7.3442552e-07 6.1468831e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320257 -198.17151 -198.17151 3.3971031e-06 -5.0543096e-05 -7.3442552e-07 6.1468831e-05 -198.17151 0 320300 -198.17151 -198.17151 -1.5571169e-07 -2.8364609e-07 -8.0276247e-08 -1.0321273e-07 -198.17151 0 320382 -198.17151 -198.17151 -1.8232994e-08 5.0899021e-08 -2.1061035e-07 1.0501235e-07 -198.17151 0 Loop time of 2.19388 on 1 procs for 125 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509101 -198.171509101 -198.171509101 Force two-norm initial, final = 2.64363e-07 9.60659e-10 Force max component initial, final = 1.97254e-07 6.7585e-10 Final line search alpha, max atom move = 1 6.7585e-10 Iterations, force evaluations = 125 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9807 | 1.9807 | 1.9807 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063226 | 0.063226 | 0.063226 | 0.0 | 2.88 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Other | | 0.1496 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 320382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320382 -198.17151 -198.17151 3.3758483e-06 -5.0473616e-05 -9.6067376e-07 6.1561834e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320382 -198.17151 -198.17151 3.3758483e-06 -5.0473616e-05 -9.6067376e-07 6.1561834e-05 -198.17151 0 320400 -198.17151 -198.17151 2.0543886e-08 -6.2227688e-07 -2.7403392e-07 9.5794246e-07 -198.17151 0 320500 -198.17151 -198.17151 1.900674e-08 1.3111241e-08 2.966769e-08 1.4241287e-08 -198.17151 0 320531 -198.17151 -198.17151 -1.0986515e-09 9.2661919e-10 -1.3215119e-09 -2.9010618e-09 -198.17151 0 Loop time of 2.69699 on 1 procs for 149 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 = -198.171509094 -198.171509094 -198.171509094 Force two-norm initial, final = 2.64469e-07 2.10102e-11 Force max component initial, final = 1.97552e-07 9.30953e-12 Final line search alpha, max atom move = 1 9.30953e-12 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5068 | 2.5068 | 2.5068 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048381 | 0.048381 | 0.048381 | 0.0 | 1.79 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Other | | 0.1414 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 320531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320531 -198.17151 -198.17151 3.3919793e-06 -5.0515163e-05 -7.5655982e-07 6.1447661e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320531 -198.17151 -198.17151 3.3919793e-06 -5.0515163e-05 -7.5655982e-07 6.1447661e-05 -198.17151 0 320600 -198.17151 -198.17151 1.6411078e-07 -8.3652631e-08 4.4198861e-07 1.3399637e-07 -198.17151 0 320700 -198.17151 -198.17151 3.9534084e-10 1.6569037e-10 -1.7255826e-09 2.7459147e-09 -198.17151 0 320800 -198.17151 -198.17151 -1.2914681e-09 -1.8085014e-09 -9.203657e-10 -1.1455372e-09 -198.17151 0 320809 -198.17151 -198.17151 2.2428492e-09 2.5862039e-09 9.7857205e-10 3.1637717e-09 -198.17151 0 Loop time of 4.54328 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509087 -198.171509087 -198.171509087 Force two-norm initial, final = 2.64259e-07 1.3582e-11 Force max component initial, final = 1.97186e-07 1.01526e-11 Final line search alpha, max atom move = 1 1.01526e-11 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2174 | 4.2174 | 4.2174 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 2.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.1932 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 320809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320809 -198.17151 -198.17151 3.3943005e-06 -5.0505063e-05 -7.5950645e-07 6.1447471e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320809 -198.17151 -198.17151 3.3943005e-06 -5.0505063e-05 -7.5950645e-07 6.1447471e-05 -198.17151 0 320900 -198.17151 -198.17151 1.4108374e-07 1.1813934e-07 1.4881038e-07 1.5630151e-07 -198.17151 0 320927 -198.17151 -198.17151 -2.3839329e-09 -2.9555293e-09 -5.7811707e-09 1.5849012e-09 -198.17151 0 Loop time of 1.9609 on 1 procs for 118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509081 -198.171509081 -198.171509081 Force two-norm initial, final = 2.64238e-07 2.60994e-11 Force max component initial, final = 1.97185e-07 1.85518e-11 Final line search alpha, max atom move = 1 1.85518e-11 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7939 | 1.7939 | 1.7939 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046662 | 0.046662 | 0.046662 | 0.0 | 2.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.020625 | 0.020625 | 0.020625 | 0.0 | 1.05 Other | | 0.09968 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 320927 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320927 -198.17151 -198.17151 3.3886438e-06 -5.0502175e-05 -7.7151e-07 6.1439617e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320927 -198.17151 -198.17151 3.3886438e-06 -5.0502175e-05 -7.7151e-07 6.1439617e-05 -198.17151 0 321000 -198.17151 -198.17151 -1.6460068e-06 -1.4900166e-06 -1.8248747e-06 -1.623129e-06 -198.17151 0 321100 -198.17151 -198.17151 6.7484982e-10 -4.4306871e-11 1.6176797e-09 4.5117666e-10 -198.17151 0 321159 -198.17151 -198.17151 1.0525728e-09 8.2163376e-10 5.9795925e-10 1.7381255e-09 -198.17151 0 Loop time of 3.84347 on 1 procs for 232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509074 -198.171509074 -198.171509074 Force two-norm initial, final = 2.64214e-07 9.07158e-12 Force max component initial, final = 1.9716e-07 5.57766e-12 Final line search alpha, max atom move = 1 5.57766e-12 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5424 | 3.5424 | 3.5424 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 0.73 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.01 Other | | 0.2725 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321159 -198.17151 -198.17151 3.3910981e-06 -5.0489871e-05 -7.7035697e-07 6.1433522e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321159 -198.17151 -198.17151 3.3910981e-06 -5.0489871e-05 -7.7035697e-07 6.1433522e-05 -198.17151 0 321172 -198.17151 -198.17151 -5.0340801e-08 -7.1063076e-07 -7.7215588e-07 1.3317642e-06 -198.17151 0 Loop time of 0.212835 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509067 -198.171509067 -198.171509067 Force two-norm initial, final = 2.64174e-07 1.06661e-08 Force max component initial, final = 1.97141e-07 4.27364e-09 Final line search alpha, max atom move = 1 4.27364e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2101 | 0.2101 | 0.2101 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Other | | 0.002037 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321172 -198.17151 -198.17151 3.3387035e-06 -5.1192862e-05 -1.5483265e-06 6.2757299e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321172 -198.17151 -198.17151 3.3387035e-06 -5.1192862e-05 -1.5483265e-06 6.2757299e-05 -198.17151 0 321200 -198.17151 -198.17151 8.4298801e-09 7.4059344e-07 -8.2553695e-07 1.1023316e-07 -198.17151 0 321256 -198.17151 -198.17151 8.9327924e-09 9.6896005e-08 -1.0489076e-07 3.4793134e-08 -198.17151 0 Loop time of 1.33478 on 1 procs for 84 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150906 -198.17150906 -198.17150906 Force two-norm initial, final = 2.68913e-07 1.00227e-09 Force max component initial, final = 2.01389e-07 3.36595e-10 Final line search alpha, max atom move = 1 3.36595e-10 Iterations, force evaluations = 84 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2807 | 1.2807 | 1.2807 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 1.84 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Other | | 0.02932 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321256 -198.17151 -198.17151 3.3969654e-06 -5.0376854e-05 -8.8629456e-07 6.1454044e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321256 -198.17151 -198.17151 3.3969654e-06 -5.0376854e-05 -8.8629456e-07 6.1454044e-05 -198.17151 0 321300 -198.17151 -198.17151 -3.6792597e-06 -8.6412807e-06 1.8708722e-06 -4.2673705e-06 -198.17151 0 321400 -198.17151 -198.17151 5.6677745e-09 -7.6649594e-10 6.6772422e-09 1.1092577e-08 -198.17151 0 321438 -198.17151 -198.17151 6.8598433e-09 6.4436418e-09 2.6114717e-09 1.1524416e-08 -198.17151 0 Loop time of 2.99963 on 1 procs for 182 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 = -198.171509054 -198.171509054 -198.171509054 Force two-norm initial, final = 2.64031e-07 4.36476e-11 Force max component initial, final = 1.97206e-07 3.69819e-11 Final line search alpha, max atom move = 1 3.69819e-11 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8262 | 2.8262 | 2.8262 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042832 | 0.042832 | 0.042832 | 0.0 | 1.43 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Other | | 0.1302 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321438 -198.17151 -198.17151 3.3938683e-06 -5.0458861e-05 -7.8404361e-07 6.1424509e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321438 -198.17151 -198.17151 3.3938683e-06 -5.0458861e-05 -7.8404361e-07 6.1424509e-05 -198.17151 0 321500 -198.17151 -198.17151 -1.5521526e-06 4.2076093e-07 -1.8409071e-06 -3.2363117e-06 -198.17151 0 321600 -198.17151 -198.17151 -5.9386526e-09 -2.7955219e-09 -8.287723e-09 -6.7327131e-09 -198.17151 0 321700 -198.17151 -198.17151 3.9415505e-10 3.7405391e-10 -4.9843587e-11 8.5825481e-10 -198.17151 0 321740 -198.17151 -198.17151 8.2148341e-10 3.0239166e-10 1.4734558e-09 6.886028e-10 -198.17151 0 Loop time of 4.94933 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509047 -198.171509047 -198.171509047 Force two-norm initial, final = 2.64091e-07 5.52298e-12 Force max component initial, final = 1.97112e-07 4.72833e-12 Final line search alpha, max atom move = 1 4.72833e-12 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5566 | 4.5566 | 4.5566 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05182 | 0.05182 | 0.05182 | 0.0 | 1.05 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.3402 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321740 -198.17151 -198.17151 3.3867998e-06 -5.0456602e-05 -7.9042364e-07 6.1407425e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321740 -198.17151 -198.17151 3.3867998e-06 -5.0456602e-05 -7.9042364e-07 6.1407425e-05 -198.17151 0 321800 -198.17151 -198.17151 3.6862003e-08 5.0027149e-06 2.8583538e-06 -7.7504827e-06 -198.17151 0 321900 -198.17151 -198.17151 1.3337007e-08 8.4407774e-09 1.4771387e-10 3.142253e-08 -198.17151 0 321908 -198.17151 -198.17151 8.5085627e-10 8.6040678e-09 6.9712369e-10 -6.7486227e-09 -198.17151 0 Loop time of 2.79921 on 1 procs for 168 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 = -198.17150904 -198.17150904 -198.17150904 Force two-norm initial, final = 2.64046e-07 4.13161e-11 Force max component initial, final = 1.97057e-07 2.76105e-11 Final line search alpha, max atom move = 1 2.76105e-11 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5278 | 2.5278 | 2.5278 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08985 | 0.08985 | 0.08985 | 0.0 | 3.21 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Other | | 0.1811 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321908 -198.17151 -198.17151 3.3858096e-06 -5.0439847e-05 -7.9641915e-07 6.1393695e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321908 -198.17151 -198.17151 3.3858096e-06 -5.0439847e-05 -7.9641915e-07 6.1393695e-05 -198.17151 0 321982 -198.17151 -198.17151 -4.563337e-07 -5.505776e-07 -4.3525251e-07 -3.8317101e-07 -198.17151 0 Loop time of 1.22264 on 1 procs for 74 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 = -198.171509034 -198.171509034 -198.171509034 Force two-norm initial, final = 2.63979e-07 2.97968e-09 Force max component initial, final = 1.97013e-07 1.76681e-09 Final line search alpha, max atom move = 1 1.76681e-09 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037138 | 0.0037138 | 0.0037138 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Other | | 0.08484 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 321982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321982 -198.17151 -198.17151 2.9276131e-06 -5.0990579e-05 -1.2375765e-06 6.1010995e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321982 -198.17151 -198.17151 2.9276131e-06 -5.0990579e-05 -1.2375765e-06 6.1010995e-05 -198.17151 0 322000 -198.17151 -198.17151 -6.4577907e-07 -3.0561751e-06 7.5885311e-06 -6.4696931e-06 -198.17151 0 322100 -198.17151 -198.17151 4.5062082e-09 -7.5702479e-10 1.364477e-08 6.308798e-10 -198.17151 0 322132 -198.17151 -198.17151 3.9255085e-09 7.9070863e-10 4.7151831e-09 6.2706338e-09 -198.17151 0 Loop time of 2.46673 on 1 procs for 150 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509027 -198.171509027 -198.171509027 Force two-norm initial, final = 2.64263e-07 3.08081e-11 Force max component initial, final = 1.95785e-07 2.01225e-11 Final line search alpha, max atom move = 1 2.01225e-11 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2931 | 2.2931 | 2.2931 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073876 | 0.0073876 | 0.0073876 | 0.0 | 0.30 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Other | | 0.1659 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322132 -198.17151 -198.17151 3.3869013e-06 -5.043071e-05 -8.0283184e-07 6.1394246e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322132 -198.17151 -198.17151 3.3869013e-06 -5.043071e-05 -8.0283184e-07 6.1394246e-05 -198.17151 0 322200 -198.17151 -198.17151 -5.5682769e-06 -4.9434619e-06 -5.4060395e-06 -6.3553294e-06 -198.17151 0 322300 -198.17151 -198.17151 -4.9984684e-09 5.9328255e-09 -3.1215976e-09 -1.7806633e-08 -198.17151 0 322400 -198.17151 -198.17151 -1.9112342e-09 -2.7450221e-09 -1.4075354e-09 -1.5811453e-09 -198.17151 0 322447 -198.17151 -198.17151 1.3749067e-09 2.4011841e-09 -1.7896942e-09 3.5132301e-09 -198.17151 0 Loop time of 5.17788 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150902 -198.17150902 -198.17150902 Force two-norm initial, final = 2.63963e-07 1.48522e-11 Force max component initial, final = 1.97015e-07 1.1274e-11 Final line search alpha, max atom move = 1 1.1274e-11 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6646 | 4.6646 | 4.6646 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 2.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.3992 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322447 -198.17151 -198.17151 3.383319e-06 -5.0420641e-05 -8.145826e-07 6.138518e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322447 -198.17151 -198.17151 3.383319e-06 -5.0420641e-05 -8.145826e-07 6.138518e-05 -198.17151 0 322483 -198.17151 -198.17151 -6.4315259e-10 -2.9829143e-08 -1.2190606e-07 1.4980575e-07 -198.17151 0 Loop time of 0.60697 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171509014 -198.171509014 -198.171509014 Force two-norm initial, final = 2.63922e-07 3.52149e-09 Force max component initial, final = 1.96986e-07 1.446e-09 Final line search alpha, max atom move = 0.5 7.22998e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55875 | 0.55875 | 0.55875 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Other | | 0.04633 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322483 -198.17151 -198.17151 3.3802617e-06 -5.0444462e-05 -9.3995925e-07 6.1525207e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322483 -198.17151 -198.17151 3.3802617e-06 -5.0444462e-05 -9.3995925e-07 6.1525207e-05 -198.17151 0 322500 -198.17151 -198.17151 1.0474964e-06 -6.6981264e-06 -5.0299484e-06 1.4870564e-05 -198.17151 0 322590 -198.17151 -198.17151 -4.5485758e-09 2.4190083e-08 -1.7192531e-08 -2.0643278e-08 -198.17151 0 Loop time of 1.76506 on 1 procs for 107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171509007 -198.171509007 -198.171509007 Force two-norm initial, final = 2.64336e-07 1.22551e-10 Force max component initial, final = 1.97435e-07 7.76262e-11 Final line search alpha, max atom move = 1 7.76262e-11 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6821 | 1.6821 | 1.6821 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052745 | 0.0052745 | 0.0052745 | 0.0 | 0.30 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Other | | 0.07743 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322590 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322590 -198.17151 -198.17151 3.3753487e-06 -5.0381967e-05 -8.4042961e-07 6.1348443e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322590 -198.17151 -198.17151 3.3753487e-06 -5.0381967e-05 -8.4042961e-07 6.1348443e-05 -198.17151 0 322600 -198.17151 -198.17151 -3.6954125e-07 -3.5010181e-07 -3.8315753e-07 -3.7536442e-07 -198.17151 0 322692 -198.17151 -198.17151 5.6064886e-08 7.0333414e-08 8.6894535e-09 8.9171791e-08 -198.17151 0 Loop time of 1.7149 on 1 procs for 102 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 = -198.171509 -198.171509 -198.171509 Force two-norm initial, final = 2.63759e-07 3.66431e-10 Force max component initial, final = 1.96868e-07 2.86153e-10 Final line search alpha, max atom move = 1 2.86153e-10 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6318 | 1.6318 | 1.6318 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045845 | 0.045845 | 0.045845 | 0.0 | 2.67 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Other | | 0.03696 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322692 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322692 -198.17151 -198.17151 3.4349294e-06 -5.0327352e-05 -8.1983101e-07 6.1451971e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322692 -198.17151 -198.17151 3.4349294e-06 -5.0327352e-05 -8.1983101e-07 6.1451971e-05 -198.17151 0 322700 -198.17151 -198.17151 -5.9698342e-07 5.1014006e-06 -1.1130091e-05 4.2377403e-06 -198.17151 0 322727 -198.17151 -198.17151 -6.974335e-09 -1.7417701e-07 4.4739882e-08 1.0851412e-07 -198.17151 0 Loop time of 0.58879 on 1 procs for 35 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508994 -198.171508994 -198.171508994 Force two-norm initial, final = 2.639e-07 3.52624e-09 Force max component initial, final = 1.972e-07 1.43976e-09 Final line search alpha, max atom move = 1 1.43976e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56108 | 0.56108 | 0.56108 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 3.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Other | | 0.005466 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322727 -198.17151 -198.17151 3.3709192e-06 -5.0563405e-05 -7.8896267e-07 6.1465125e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322727 -198.17151 -198.17151 3.3709192e-06 -5.0563405e-05 -7.8896267e-07 6.1465125e-05 -198.17151 0 322800 -198.17151 -198.17151 1.849538e-06 2.1564183e-06 1.6044555e-06 1.7877401e-06 -198.17151 0 322896 -198.17151 -198.17151 -2.9937192e-10 4.5871984e-11 -1.7871611e-09 8.4317332e-10 -198.17151 0 Loop time of 2.77994 on 1 procs for 169 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508987 -198.171508987 -198.171508987 Force two-norm initial, final = 2.64421e-07 1.31573e-11 Force max component initial, final = 1.97242e-07 5.73501e-12 Final line search alpha, max atom move = 1 5.73501e-12 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5532 | 2.5532 | 2.5532 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 3.83 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.016637 | 0.016637 | 0.016637 | 0.0 | 0.60 Other | | 0.1036 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322896 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322896 -198.17151 -198.17151 3.37656e-06 -5.0380773e-05 -8.4071249e-07 6.1351166e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322896 -198.17151 -198.17151 3.37656e-06 -5.0380773e-05 -8.4071249e-07 6.1351166e-05 -198.17151 0 322900 -198.17151 -198.17151 1.7998842e-08 -3.0843234e-08 9.3791296e-08 -8.9515352e-09 -198.17151 0 322938 -198.17151 -198.17151 9.5357882e-09 -9.2814399e-08 -5.7843505e-08 1.7926527e-07 -198.17151 0 Loop time of 0.686493 on 1 procs for 42 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150898 -198.17150898 -198.17150898 Force two-norm initial, final = 2.63763e-07 3.51216e-09 Force max component initial, final = 1.96876e-07 1.04721e-09 Final line search alpha, max atom move = 0.5 5.23606e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63703 | 0.63703 | 0.63703 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022497 | 0.022497 | 0.022497 | 0.0 | 3.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Other | | 0.02685 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322938 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322938 -198.17151 -198.17151 3.38539e-06 -5.0465123e-05 -9.0200711e-07 6.1523299e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322938 -198.17151 -198.17151 3.38539e-06 -5.0465123e-05 -9.0200711e-07 6.1523299e-05 -198.17151 0 322970 -198.17151 -198.17151 -7.136777e-07 -7.4543384e-07 -6.7039215e-07 -7.2520711e-07 -198.17151 0 Loop time of 0.519486 on 1 procs for 32 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508974 -198.171508974 -198.171508974 Force two-norm initial, final = 2.64352e-07 7.29679e-09 Force max component initial, final = 1.97429e-07 2.3921e-09 Final line search alpha, max atom move = 1 2.3921e-09 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45165 | 0.45165 | 0.45165 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 4.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Other | | 0.04575 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 322970 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322970 -198.17151 -198.17151 2.6611587e-06 -5.1109307e-05 -1.5197861e-06 6.061257e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322970 -198.17151 -198.17151 2.6611587e-06 -5.1109307e-05 -1.5197861e-06 6.061257e-05 -198.17151 0 323000 -198.17151 -198.17151 -1.0723935e-07 -1.8698547e-06 1.7156939e-06 -1.6755723e-07 -198.17151 0 323100 -198.17151 -198.17151 -1.4462063e-08 -4.2385144e-09 2.2975411e-08 -6.2123085e-08 -198.17151 0 323200 -198.17151 -198.17151 1.0582971e-10 1.283676e-09 -4.2779744e-09 3.3117875e-09 -198.17151 0 323299 -198.17151 -198.17151 7.772013e-10 6.1088106e-10 -9.2335835e-11 1.8130587e-09 -198.17151 0 Loop time of 5.41799 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508967 -198.171508967 -198.171508967 Force two-norm initial, final = 2.63544e-07 6.42848e-12 Force max component initial, final = 1.94506e-07 5.81812e-12 Final line search alpha, max atom move = 1 5.81812e-12 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9663 | 4.9663 | 4.9663 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057307 | 0.057307 | 0.057307 | 0.0 | 1.06 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.39 Other | | 0.3733 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 323299 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323299 -198.17151 -198.17151 3.3746132e-06 -5.0354794e-05 -8.5470509e-07 6.1333339e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323299 -198.17151 -198.17151 3.3746132e-06 -5.0354794e-05 -8.5470509e-07 6.1333339e-05 -198.17151 0 323300 -198.17151 -198.17151 -3.1051091e-06 -3.3010818e-06 3.9778663e-06 -9.9921118e-06 -198.17151 0 323400 -198.17151 -198.17151 -2.8501935e-10 1.365656e-09 -3.4930455e-09 1.2723314e-09 -198.17151 0 323467 -198.17151 -198.17151 1.562974e-09 -6.973658e-10 -1.0674152e-09 6.4537029e-09 -198.17151 0 Loop time of 2.7773 on 1 procs for 168 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 = -198.17150896 -198.17150896 -198.17150896 Force two-norm initial, final = 2.63668e-07 2.13023e-11 Force max component initial, final = 1.96819e-07 2.071e-11 Final line search alpha, max atom move = 1 2.071e-11 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5794 | 2.5794 | 2.5794 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028843 | 0.028843 | 0.028843 | 0.0 | 1.04 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Other | | 0.1687 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 323467 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323467 -198.17151 -198.17151 3.3743538e-06 -5.0347684e-05 -8.6090364e-07 6.1331649e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323467 -198.17151 -198.17151 3.3743538e-06 -5.0347684e-05 -8.6090364e-07 6.1331649e-05 -198.17151 0 323500 -198.17151 -198.17151 4.5851602e-06 4.7313406e-06 4.9585496e-06 4.0655905e-06 -198.17151 0 323600 -198.17151 -198.17151 1.4046619e-08 4.0461955e-08 -3.235817e-08 3.4036073e-08 -198.17151 0 323700 -198.17151 -198.17151 1.2826227e-11 -2.8416934e-10 2.9067227e-10 3.1975747e-11 -198.17151 0 323800 -198.17151 -198.17151 1.5230054e-10 2.627459e-10 3.9330236e-10 -1.9914663e-10 -198.17151 0 323824 -198.17151 -198.17151 2.2295456e-11 -2.5720708e-09 4.7445901e-10 2.1644981e-09 -198.17151 0 Loop time of 5.83943 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508954 -198.171508954 -198.171508954 Force two-norm initial, final = 2.6365e-07 1.09916e-11 Force max component initial, final = 1.96814e-07 8.25379e-12 Final line search alpha, max atom move = 1 8.25379e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4849 | 5.4849 | 5.4849 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099211 | 0.099211 | 0.099211 | 0.0 | 1.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.01 Other | | 0.2543 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 323824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323824 -198.17151 -198.17151 3.371831e-06 -5.0341062e-05 -8.6458772e-07 6.1321143e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323824 -198.17151 -198.17151 3.371831e-06 -5.0341062e-05 -8.6458772e-07 6.1321143e-05 -198.17151 0 323900 -198.17151 -198.17151 -1.738176e-06 -8.2925922e-06 5.6171661e-06 -2.5391017e-06 -198.17151 0 324000 -198.17151 -198.17151 -3.9747936e-09 -6.1965878e-09 -3.5777824e-09 -2.1500105e-09 -198.17151 0 324029 -198.17151 -198.17151 -5.437167e-10 -7.3330868e-09 5.6167151e-09 8.5221606e-11 -198.17151 0 Loop time of 3.31914 on 1 procs for 205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508947 -198.171508947 -198.171508947 Force two-norm initial, final = 2.63612e-07 3.02422e-11 Force max component initial, final = 1.9678e-07 2.35319e-11 Final line search alpha, max atom move = 1 2.35319e-11 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9841 | 2.9841 | 2.9841 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 3.37 Output | 0.016362 | 0.016362 | 0.016362 | 0.0 | 0.49 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.01 Other | | 0.2064 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 324029 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324029 -198.17151 -198.17151 3.3702268e-06 -5.0337414e-05 -8.6470741e-07 6.1312802e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324029 -198.17151 -198.17151 3.3702268e-06 -5.0337414e-05 -8.6470741e-07 6.1312802e-05 -198.17151 0 324100 -198.17151 -198.17151 -1.8182235e-06 -1.7469369e-06 -1.7971065e-06 -1.9106269e-06 -198.17151 0 324200 -198.17151 -198.17151 -7.8525828e-09 -1.39089e-08 1.8203518e-08 -2.7852366e-08 -198.17151 0 324224 -198.17151 -198.17151 -1.3152458e-09 -1.8073183e-10 5.439878e-10 -4.3089935e-09 -198.17151 0 Loop time of 3.19771 on 1 procs for 195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150894 -198.17150894 -198.17150894 Force two-norm initial, final = 2.63584e-07 1.72225e-11 Force max component initial, final = 1.96753e-07 1.38276e-11 Final line search alpha, max atom move = 1 1.38276e-11 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.978 | 2.978 | 2.978 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066943 | 0.066943 | 0.066943 | 0.0 | 2.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Other | | 0.1523 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 324224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324224 -198.17151 -198.17151 3.3684687e-06 -5.0321738e-05 -8.7496596e-07 6.130211e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324224 -198.17151 -198.17151 3.3684687e-06 -5.0321738e-05 -8.7496596e-07 6.130211e-05 -198.17151 0 324293 -198.17151 -198.17151 2.3997251e-09 1.605856e-08 -2.983554e-08 2.0976156e-08 -198.17151 0 Loop time of 1.13099 on 1 procs for 69 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 = -198.171508934 -198.171508934 -198.171508934 Force two-norm initial, final = 2.63528e-07 1.8498e-09 Force max component initial, final = 1.96719e-07 4.12393e-10 Final line search alpha, max atom move = 0.5 2.06196e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034027 | 0.0034027 | 0.0034027 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Other | | 0.07191 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 324293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324293 -198.17151 -198.17151 3.3711583e-06 -5.0297081e-05 -9.1057325e-07 6.1321129e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324293 -198.17151 -198.17151 3.3711583e-06 -5.0297081e-05 -9.1057325e-07 6.1321129e-05 -198.17151 0 324300 -198.17151 -198.17151 -2.5398242e-05 -3.9664747e-05 -8.8223923e-06 -2.7707587e-05 -198.17151 0 324352 -198.17151 -198.17151 1.360853e-07 5.3584651e-09 2.7706862e-08 3.7519056e-07 -198.17151 0 Loop time of 0.983599 on 1 procs for 59 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508927 -198.171508927 -198.171508927 Force two-norm initial, final = 2.63508e-07 2.56302e-09 Force max component initial, final = 1.9678e-07 1.20399e-09 Final line search alpha, max atom move = 1 1.20399e-09 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029743 | 0.0029743 | 0.0029743 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Other | | 0.0091 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 324352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324352 -198.17151 -198.17151 3.5038269e-06 -5.0299321e-05 -8.5827604e-07 6.1669077e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324352 -198.17151 -198.17151 3.5038269e-06 -5.0299321e-05 -8.5827604e-07 6.1669077e-05 -198.17151 0 324400 -198.17151 -198.17151 9.1108282e-06 9.7087344e-06 9.8601876e-06 7.7635626e-06 -198.17151 0 324500 -198.17151 -198.17151 8.6083327e-10 7.5365357e-08 -5.3584727e-08 -1.9198129e-08 -198.17151 0 324600 -198.17151 -198.17151 2.1423611e-09 5.6866575e-08 -8.9502314e-08 3.9062823e-08 -198.17151 0 324700 -198.17151 -198.17151 -3.5624109e-08 -1.6566076e-07 -6.3151998e-08 1.2194043e-07 -198.17151 0 324800 -198.17151 -198.17151 8.2882289e-10 1.7824295e-09 -6.3754426e-10 1.3415834e-09 -198.17151 0 324818 -198.17151 -198.17151 -7.2362593e-10 -5.5298987e-10 -2.9659972e-11 -1.588228e-09 -198.17151 0 Loop time of 7.61892 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150892 -198.17150892 -198.17150892 Force two-norm initial, final = 2.64378e-07 7.20847e-12 Force max component initial, final = 1.97897e-07 5.09664e-12 Final line search alpha, max atom move = 1 5.09664e-12 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.981 | 6.981 | 6.981 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 2.28 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.463 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 324818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324818 -198.17151 -198.17151 3.3660162e-06 -5.0296754e-05 -8.9122482e-07 6.1286028e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324818 -198.17151 -198.17151 3.3660162e-06 -5.0296754e-05 -8.9122482e-07 6.1286028e-05 -198.17151 0 324900 -198.17151 -198.17151 2.3739764e-07 2.0753433e-07 2.0813109e-07 2.965275e-07 -198.17151 0 325000 -198.17151 -198.17151 1.6631542e-09 -2.6859766e-09 3.8078043e-09 3.867635e-09 -198.17151 0 325078 -198.17151 -198.17151 -4.6578612e-10 -6.4495284e-11 -8.4123244e-10 -4.9163065e-10 -198.17151 0 Loop time of 4.25797 on 1 procs for 260 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508914 -198.171508914 -198.171508914 Force two-norm initial, final = 2.63441e-07 3.4479e-12 Force max component initial, final = 1.96667e-07 2.69952e-12 Final line search alpha, max atom move = 1 2.69952e-12 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9559 | 3.9559 | 3.9559 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074085 | 0.074085 | 0.074085 | 0.0 | 1.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.01 Other | | 0.2273 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325078 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325078 -198.17151 -198.17151 3.3652362e-06 -5.0287829e-05 -8.9732047e-07 6.1280858e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325078 -198.17151 -198.17151 3.3652362e-06 -5.0287829e-05 -8.9732047e-07 6.1280858e-05 -198.17151 0 325100 -198.17151 -198.17151 1.093764e-08 5.0997108e-08 1.8586878e-07 -2.0405296e-07 -198.17151 0 325200 -198.17151 -198.17151 1.3877197e-07 2.1754392e-07 1.1962453e-07 7.9147463e-08 -198.17151 0 325209 -198.17151 -198.17151 7.102288e-09 2.7335358e-09 6.5412616e-09 1.2032067e-08 -198.17151 0 Loop time of 2.18739 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508907 -198.171508907 -198.171508907 Force two-norm initial, final = 2.63411e-07 6.10042e-11 Force max component initial, final = 1.96651e-07 3.8611e-11 Final line search alpha, max atom move = 1 3.8611e-11 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0664 | 2.0664 | 2.0664 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043232 | 0.043232 | 0.043232 | 0.0 | 1.98 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Other | | 0.07737 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325209 -198.17151 -198.17151 3.3718133e-06 -5.0276568e-05 -8.9513017e-07 6.1287138e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325209 -198.17151 -198.17151 3.3718133e-06 -5.0276568e-05 -8.9513017e-07 6.1287138e-05 -198.17151 0 325300 -198.17151 -198.17151 1.7176515e-08 1.5532128e-08 9.4289067e-09 2.656851e-08 -198.17151 0 325382 -198.17151 -198.17151 3.5604377e-10 1.369384e-09 1.0562501e-09 -1.3575028e-09 -198.17151 0 Loop time of 2.8708 on 1 procs for 173 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 = -198.1715089 -198.1715089 -198.1715089 Force two-norm initial, final = 2.63399e-07 1.0532e-11 Force max component initial, final = 1.96671e-07 4.39436e-12 Final line search alpha, max atom move = 1 4.39436e-12 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5739 | 2.5739 | 2.5739 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049562 | 0.049562 | 0.049562 | 0.0 | 1.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.020822 | 0.020822 | 0.020822 | 0.0 | 0.73 Other | | 0.2265 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325382 -198.17151 -198.17151 3.3640258e-06 -5.0269503e-05 -9.0585969e-07 6.126744e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325382 -198.17151 -198.17151 3.3640258e-06 -5.0269503e-05 -9.0585969e-07 6.126744e-05 -198.17151 0 325400 -198.17151 -198.17151 2.2380359e-09 -4.186354e-07 6.3682738e-07 -2.1147788e-07 -198.17151 0 325471 -198.17151 -198.17151 4.4663232e-07 3.0658124e-07 3.7244722e-07 6.608685e-07 -198.17151 0 Loop time of 1.45959 on 1 procs for 89 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508894 -198.171508894 -198.171508894 Force two-norm initial, final = 2.63342e-07 3.59491e-09 Force max component initial, final = 1.96608e-07 2.12073e-09 Final line search alpha, max atom move = 1 2.12073e-09 Iterations, force evaluations = 89 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 1.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Other | | 0.0506 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325471 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325471 -198.17151 -198.17151 3.8092962e-06 -4.9955856e-05 -5.3969661e-07 6.1923442e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325471 -198.17151 -198.17151 3.8092962e-06 -4.9955856e-05 -5.3969661e-07 6.1923442e-05 -198.17151 0 325500 -198.17151 -198.17151 2.5419094e-07 -8.5478095e-06 7.7038532e-06 1.606529e-06 -198.17151 0 325600 -198.17151 -198.17151 6.7886278e-10 7.8406613e-09 3.2346728e-09 -9.0387458e-09 -198.17151 0 325654 -198.17151 -198.17151 -8.4402596e-09 -1.2479109e-08 -2.9366049e-09 -9.905065e-09 -198.17151 0 Loop time of 3.0054 on 1 procs for 183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508887 -198.171508887 -198.171508887 Force two-norm initial, final = 2.64303e-07 5.22643e-11 Force max component initial, final = 1.98713e-07 4.00456e-11 Final line search alpha, max atom move = 1 4.00456e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7966 | 2.7966 | 2.7966 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086358 | 0.086358 | 0.086358 | 0.0 | 2.87 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Other | | 0.122 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325654 -198.17151 -198.17151 3.3532276e-06 -5.0266437e-05 -9.2030626e-07 6.1246426e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325654 -198.17151 -198.17151 3.3532276e-06 -5.0266437e-05 -9.2030626e-07 6.1246426e-05 -198.17151 0 325700 -198.17151 -198.17151 2.2845692e-07 -2.3372311e-06 2.9267057e-06 9.589614e-08 -198.17151 0 325800 -198.17151 -198.17151 -6.7126599e-08 -8.7194922e-08 -3.3108366e-08 -8.1076511e-08 -198.17151 0 325819 -198.17151 -198.17151 -5.0958738e-09 3.3331185e-09 -1.0343481e-08 -8.2772588e-09 -198.17151 0 Loop time of 2.72907 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508881 -198.171508881 -198.171508881 Force two-norm initial, final = 2.63286e-07 8.10432e-11 Force max component initial, final = 1.9654e-07 3.31923e-11 Final line search alpha, max atom move = 1 3.31923e-11 Iterations, force evaluations = 165 329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5317 | 2.5317 | 2.5317 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 1.05 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Other | | 0.1683 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325819 -198.17151 -198.17151 3.3555257e-06 -5.0242175e-05 -9.3297632e-07 6.1241728e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325819 -198.17151 -198.17151 3.3555257e-06 -5.0242175e-05 -9.3297632e-07 6.1241728e-05 -198.17151 0 325900 -198.17151 -198.17151 2.0522447e-07 1.9408088e-07 1.7308279e-07 2.4850975e-07 -198.17151 0 325912 -198.17151 -198.17151 1.943024e-09 -4.7830059e-09 -5.6933465e-09 1.6305424e-08 -198.17151 0 Loop time of 1.54387 on 1 procs for 93 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508874 -198.171508874 -198.171508874 Force two-norm initial, final = 2.63227e-07 1.08172e-10 Force max component initial, final = 1.96525e-07 5.23242e-11 Final line search alpha, max atom move = 1 5.23242e-11 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041236 | 0.041236 | 0.041236 | 0.0 | 2.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.020602 | 0.020602 | 0.020602 | 0.0 | 1.33 Other | | 0.05512 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 325912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325912 -198.17151 -198.17151 3.3615716e-06 -5.0241858e-05 -9.3350717e-07 6.126008e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325912 -198.17151 -198.17151 3.3615716e-06 -5.0241858e-05 -9.3350717e-07 6.126008e-05 -198.17151 0 326000 -198.17151 -198.17151 -1.7446886e-09 -3.4791799e-09 -4.340347e-09 2.585461e-09 -198.17151 0 326004 -198.17151 -198.17151 -1.7156729e-09 -8.4141804e-09 -1.6440566e-08 1.9707728e-08 -198.17151 0 Loop time of 1.51095 on 1 procs for 92 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508867 -198.171508867 -198.171508867 Force two-norm initial, final = 2.6327e-07 1.00763e-10 Force max component initial, final = 1.96584e-07 6.32422e-11 Final line search alpha, max atom move = 1 6.32422e-11 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4103 | 1.4103 | 1.4103 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045417 | 0.045417 | 0.045417 | 0.0 | 3.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Other | | 0.05497 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326004 -198.17151 -198.17151 3.3569244e-06 -5.0236982e-05 -9.4948297e-07 6.1257238e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326004 -198.17151 -198.17151 3.3569244e-06 -5.0236982e-05 -9.4948297e-07 6.1257238e-05 -198.17151 0 326098 -198.17151 -198.17151 5.1056654e-07 1.0596986e-07 9.8535319e-07 4.4037657e-07 -198.17151 0 Loop time of 1.53103 on 1 procs for 94 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508861 -198.171508861 -198.171508861 Force two-norm initial, final = 2.63252e-07 3.5418e-09 Force max component initial, final = 1.96575e-07 3.16201e-09 Final line search alpha, max atom move = 1 3.16201e-09 Iterations, force evaluations = 94 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Other | | 0.05102 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326098 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326098 -198.17151 -198.17151 3.8681828e-06 -5.0114166e-05 4.7071814e-08 6.1671643e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326098 -198.17151 -198.17151 3.8681828e-06 -5.0114166e-05 4.7071814e-08 6.1671643e-05 -198.17151 0 326100 -198.17151 -198.17151 2.5495727e-05 4.3063353e-05 5.5451203e-06 2.7878708e-05 -198.17151 0 326175 -198.17151 -198.17151 1.0480999e-07 1.0900279e-07 9.6882496e-08 1.0854469e-07 -198.17151 0 Loop time of 1.27197 on 1 procs for 77 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508854 -198.171508854 -198.171508854 Force two-norm initial, final = 2.63994e-07 1.60758e-09 Force max component initial, final = 1.97905e-07 5.62159e-10 Final line search alpha, max atom move = 0.5 2.8108e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044486 | 0.044486 | 0.044486 | 0.0 | 3.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Other | | 0.04841 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326175 -198.17151 -198.17151 3.4614337e-06 -5.0102626e-05 -8.4661086e-07 6.1333538e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326175 -198.17151 -198.17151 3.4614337e-06 -5.0102626e-05 -8.4661086e-07 6.1333538e-05 -198.17151 0 326200 -198.17151 -198.17151 -4.9123952e-07 -7.5077778e-07 -3.9975161e-07 -3.2318916e-07 -198.17151 0 326300 -198.17151 -198.17151 -4.0236458e-10 -7.8906007e-10 3.1928244e-10 -7.3731611e-10 -198.17151 0 326320 -198.17151 -198.17151 -7.4456149e-10 1.1934323e-09 1.3311228e-11 -3.440428e-09 -198.17151 0 Loop time of 2.40156 on 1 procs for 145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508848 -198.171508848 -198.171508848 Force two-norm initial, final = 2.63162e-07 1.95906e-11 Force max component initial, final = 1.9682e-07 1.10404e-11 Final line search alpha, max atom move = 1 1.10404e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3308 | 2.3308 | 2.3308 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073404 | 0.0073404 | 0.0073404 | 0.0 | 0.31 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.06308 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326320 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326320 -198.17151 -198.17151 3.3548387e-06 -5.0201976e-05 -9.4873949e-07 6.1215232e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326320 -198.17151 -198.17151 3.3548387e-06 -5.0201976e-05 -9.4873949e-07 6.1215232e-05 -198.17151 0 326400 -198.17151 -198.17151 1.6788431e-09 -1.014665e-07 1.0413164e-07 2.371398e-09 -198.17151 0 326500 -198.17151 -198.17151 -3.9188013e-09 2.8321549e-09 -2.6926922e-08 1.2338363e-08 -198.17151 0 326598 -198.17151 -198.17151 5.622214e-09 2.5821304e-09 8.0721058e-09 6.2124056e-09 -198.17151 0 Loop time of 4.57011 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508841 -198.171508841 -198.171508841 Force two-norm initial, final = 2.63083e-07 3.39132e-11 Force max component initial, final = 1.9644e-07 2.59034e-11 Final line search alpha, max atom move = 1 2.59034e-11 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2725 | 4.2725 | 4.2725 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095293 | 0.095293 | 0.095293 | 0.0 | 2.09 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.01 Other | | 0.2017 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326598 -198.17151 -198.17151 3.360195e-06 -5.0192114e-05 -9.4592756e-07 6.1218627e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326598 -198.17151 -198.17151 3.360195e-06 -5.0192114e-05 -9.4592756e-07 6.1218627e-05 -198.17151 0 326600 -198.17151 -198.17151 2.5675882e-05 4.4921869e-05 2.3718175e-06 2.9733961e-05 -198.17151 0 326700 -198.17151 -198.17151 -1.1161824e-09 -4.9787438e-09 -2.4280948e-09 4.0582914e-09 -198.17151 0 326758 -198.17151 -198.17151 -1.4871372e-10 1.2683067e-09 -1.0027895e-09 -7.1165838e-10 -198.17151 0 Loop time of 2.61204 on 1 procs for 160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508834 -198.171508834 -198.171508834 Force two-norm initial, final = 2.63073e-07 2.02383e-11 Force max component initial, final = 1.96451e-07 4.07001e-12 Final line search alpha, max atom move = 1 4.07001e-12 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4206 | 2.4206 | 2.4206 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048502 | 0.048502 | 0.048502 | 0.0 | 1.86 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Other | | 0.1425 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326758 -198.17151 -198.17151 3.3534245e-06 -5.0184972e-05 -9.6020253e-07 6.1205448e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326758 -198.17151 -198.17151 3.3534245e-06 -5.0184972e-05 -9.6020253e-07 6.1205448e-05 -198.17151 0 326763 -198.17151 -198.17151 9.3578171e-07 8.5401268e-07 8.9984964e-07 1.0534828e-06 -198.17151 0 Loop time of 0.0925469 on 1 procs for 5 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 = -198.171508828 -198.171508828 -198.171508828 Force two-norm initial, final = 2.63028e-07 1.88948e-08 Force max component initial, final = 1.96409e-07 7.63939e-09 Final line search alpha, max atom move = 1 7.63939e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071074 | 0.071074 | 0.071074 | 0.0 | 76.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.01 Other | | 0.0212 | | | 22.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326763 -198.17151 -198.17151 4.2883286e-06 -4.9323815e-05 -6.4557382e-08 6.2253358e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326763 -198.17151 -198.17151 4.2883286e-06 -4.9323815e-05 -6.4557382e-08 6.2253358e-05 -198.17151 0 326776 -198.17151 -198.17151 -1.3137078e-07 -4.205059e-07 -4.4526877e-06 4.4790812e-06 -198.17151 0 Loop time of 0.212353 on 1 procs for 13 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508821 -198.171508821 -198.171508821 Force two-norm initial, final = 2.64502e-07 2.58994e-08 Force max component initial, final = 1.99771e-07 1.43734e-08 Final line search alpha, max atom move = 1 1.43734e-08 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1892 | 0.1892 | 0.1892 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.01 Other | | 0.02246 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326776 -198.17151 -198.17151 3.2201823e-06 -5.0589866e-05 -5.4223355e-06 6.5672748e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326776 -198.17151 -198.17151 3.2201823e-06 -5.0589866e-05 -5.4223355e-06 6.5672748e-05 -198.17151 0 326800 -198.17151 -198.17151 -2.6682676e-05 -5.2204767e-05 -2.3912374e-05 -3.9308877e-06 -198.17151 0 326846 -198.17151 -198.17151 -1.9487182e-09 -1.1892779e-07 -8.9379864e-08 2.024615e-07 -198.17151 0 Loop time of 1.13081 on 1 procs for 70 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 = -198.171508814 -198.171508814 -198.171508814 Force two-norm initial, final = 2.75602e-07 4.59308e-09 Force max component initial, final = 2.10744e-07 1.36148e-09 Final line search alpha, max atom move = 0.5 6.80738e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Other | | 0.06771 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 326846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326846 -198.17151 -198.17151 3.34858e-06 -5.0279833e-05 -1.0642518e-06 6.1389825e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326846 -198.17151 -198.17151 3.34858e-06 -5.0279833e-05 -1.0642518e-06 6.1389825e-05 -198.17151 0 326900 -198.17151 -198.17151 8.032447e-09 9.9950057e-08 7.5893996e-08 -1.5174671e-07 -198.17151 0 327000 -198.17151 -198.17151 4.2947826e-09 2.767034e-09 4.750923e-09 5.3663907e-09 -198.17151 0 327100 -198.17151 -198.17151 -8.3701866e-10 -7.3628448e-10 -1.2486358e-09 -5.261357e-10 -198.17151 0 327132 -198.17151 -198.17151 -5.7475528e-10 -5.4107914e-10 -2.9517584e-10 -8.8801087e-10 -198.17151 0 Loop time of 4.64814 on 1 procs for 286 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508808 -198.171508808 -198.171508808 Force two-norm initial, final = 2.63722e-07 3.79134e-12 Force max component initial, final = 1.97e-07 2.84963e-12 Final line search alpha, max atom move = 1 2.84963e-12 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2966 | 4.2966 | 4.2966 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050551 | 0.050551 | 0.050551 | 0.0 | 1.09 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.01 Other | | 0.3003 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327132 -198.17151 -198.17151 3.3489329e-06 -5.0153023e-05 -9.8039391e-07 6.1180215e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327132 -198.17151 -198.17151 3.3489329e-06 -5.0153023e-05 -9.8039391e-07 6.1180215e-05 -198.17151 0 327173 -198.17151 -198.17151 5.6478974e-09 -1.2732613e-07 -1.0523819e-07 2.4950801e-07 -198.17151 0 Loop time of 0.676966 on 1 procs for 41 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508801 -198.171508801 -198.171508801 Force two-norm initial, final = 2.62905e-07 3.56594e-09 Force max component initial, final = 1.96328e-07 1.09356e-09 Final line search alpha, max atom move = 0.5 5.46781e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59133 | 0.59133 | 0.59133 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Other | | 0.06319 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327173 -198.17151 -198.17151 3.3541252e-06 -5.0271373e-05 -1.0905969e-06 6.1424345e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327173 -198.17151 -198.17151 3.3541252e-06 -5.0271373e-05 -1.0905969e-06 6.1424345e-05 -198.17151 0 327200 -198.17151 -198.17151 -1.0792892e-07 4.6134073e-07 -7.4104495e-07 -4.4082528e-08 -198.17151 0 327248 -198.17151 -198.17151 -4.015159e-08 4.2497115e-07 -4.2741543e-07 -1.1801049e-07 -198.17151 0 Loop time of 1.23983 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508795 -198.171508795 -198.171508795 Force two-norm initial, final = 2.63755e-07 1.98271e-09 Force max component initial, final = 1.97111e-07 1.37158e-09 Final line search alpha, max atom move = 1 1.37158e-09 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024035 | 0.024035 | 0.024035 | 0.0 | 1.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Other | | 0.05223 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327248 -198.17151 -198.17151 3.3073446e-06 -4.971057e-05 -1.418001e-06 6.1050605e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327248 -198.17151 -198.17151 3.3073446e-06 -4.971057e-05 -1.418001e-06 6.1050605e-05 -198.17151 0 327300 -198.17151 -198.17151 2.2240078e-08 -4.9903264e-07 -7.2114338e-08 6.3786721e-07 -198.17151 0 327380 -198.17151 -198.17151 1.3929105e-08 1.6235166e-08 1.040966e-08 1.5142491e-08 -198.17151 0 Loop time of 2.18273 on 1 procs for 132 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508788 -198.171508788 -198.171508788 Force two-norm initial, final = 2.61764e-07 8.10801e-11 Force max component initial, final = 1.95912e-07 5.20988e-11 Final line search alpha, max atom move = 1 5.20988e-11 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0414 | 2.0414 | 2.0414 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047313 | 0.047313 | 0.047313 | 0.0 | 2.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.94 Other | | 0.07333 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327380 -198.17151 -198.17151 3.3604326e-06 -5.0110821e-05 -9.8535062e-07 6.1177469e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327380 -198.17151 -198.17151 3.3604326e-06 -5.0110821e-05 -9.8535062e-07 6.1177469e-05 -198.17151 0 327400 -198.17151 -198.17151 1.5617069e-07 -1.0597049e-06 1.5406361e-06 -1.2419119e-08 -198.17151 0 327494 -198.17151 -198.17151 2.7222629e-09 1.2336671e-08 -9.6052751e-09 5.4353927e-09 -198.17151 0 Loop time of 1.8846 on 1 procs for 114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508782 -198.171508782 -198.171508782 Force two-norm initial, final = 2.62814e-07 5.36473e-11 Force max component initial, final = 1.96319e-07 3.95885e-11 Final line search alpha, max atom move = 1 3.95885e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7792 | 1.7792 | 1.7792 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057611 | 0.0057611 | 0.0057611 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Other | | 0.09941 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327494 -198.17151 -198.17151 3.3481692e-06 -5.0106307e-05 -1.0106417e-06 6.1161456e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327494 -198.17151 -198.17151 3.3481692e-06 -5.0106307e-05 -1.0106417e-06 6.1161456e-05 -198.17151 0 327500 -198.17151 -198.17151 -2.6318292e-05 -3.0907386e-06 -3.8207901e-05 -3.7656237e-05 -198.17151 0 327558 -198.17151 -198.17151 -3.7836067e-07 2.8444393e-06 -3.7473509e-06 -2.3217033e-07 -198.17151 0 Loop time of 1.05561 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508775 -198.171508775 -198.171508775 Force two-norm initial, final = 2.62768e-07 1.52056e-08 Force max component initial, final = 1.96268e-07 1.20253e-08 Final line search alpha, max atom move = 1 1.20253e-08 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96112 | 0.96112 | 0.96112 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 4.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Other | | 0.05039 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327558 -198.17151 -198.17151 2.9660872e-06 -4.7265722e-05 -4.7535921e-06 6.0917575e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327558 -198.17151 -198.17151 2.9660872e-06 -4.7265722e-05 -4.7535921e-06 6.0917575e-05 -198.17151 0 327600 -198.17151 -198.17151 9.090187e-07 -9.1102705e-06 1.226266e-05 -4.2533309e-07 -198.17151 0 327700 -198.17151 -198.17151 1.5634502e-09 -1.0962356e-08 3.565628e-09 1.2087078e-08 -198.17151 0 327708 -198.17151 -198.17151 1.6754329e-10 -1.0185674e-09 6.7793798e-10 8.4325927e-10 -198.17151 0 Loop time of 2.42426 on 1 procs for 150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508768 -198.171508768 -198.171508768 Force two-norm initial, final = 2.57124e-07 6.71795e-12 Force max component initial, final = 1.95485e-07 3.26859e-12 Final line search alpha, max atom move = 1 3.26859e-12 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3206 | 2.3206 | 2.3206 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072529 | 0.0072529 | 0.0072529 | 0.0 | 0.30 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Other | | 0.09607 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327708 -198.17151 -198.17151 3.3436126e-06 -5.0102704e-05 -1.0107986e-06 6.1144341e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327708 -198.17151 -198.17151 3.3436126e-06 -5.0102704e-05 -1.0107986e-06 6.1144341e-05 -198.17151 0 327800 -198.17151 -198.17151 -4.4049241e-09 -2.496595e-08 4.921952e-08 -3.7468342e-08 -198.17151 0 327869 -198.17151 -198.17151 -1.092721e-08 -2.246419e-08 -1.2711984e-08 2.394543e-09 -198.17151 0 Loop time of 2.65687 on 1 procs for 161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508762 -198.171508762 -198.171508762 Force two-norm initial, final = 2.6272e-07 9.1506e-11 Force max component initial, final = 1.96213e-07 7.20878e-11 Final line search alpha, max atom move = 1 7.20878e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4809 | 2.4809 | 2.4809 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028408 | 0.028408 | 0.028408 | 0.0 | 1.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Other | | 0.1472 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 327869 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327869 -198.17151 -198.17151 3.3314698e-06 -5.011574e-05 -1.0294232e-06 6.1139572e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327869 -198.17151 -198.17151 3.3314698e-06 -5.011574e-05 -1.0294232e-06 6.1139572e-05 -198.17151 0 327900 -198.17151 -198.17151 3.9011866e-08 -5.320651e-08 1.4004504e-07 3.019707e-08 -198.17151 0 328000 -198.17151 -198.17151 1.6190528e-07 -1.4572319e-08 9.2484547e-08 4.0780362e-07 -198.17151 0 328100 -198.17151 -198.17151 3.4352525e-08 2.4680234e-08 1.66705e-08 6.1706842e-08 -198.17151 0 328136 -198.17151 -198.17151 -5.8726664e-08 -9.4482401e-08 -1.0649161e-07 2.4794013e-08 -198.17151 0 Loop time of 4.35555 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508755 -198.171508755 -198.171508755 Force two-norm initial, final = 2.62733e-07 4.66958e-10 Force max component initial, final = 1.96197e-07 3.41732e-10 Final line search alpha, max atom move = 1 3.41732e-10 Iterations, force evaluations = 267 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0114 | 4.0114 | 4.0114 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090759 | 0.090759 | 0.090759 | 0.0 | 2.08 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Other | | 0.2528 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 328136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328136 -198.17151 -198.17151 3.2826989e-06 -5.0179291e-05 -1.1284244e-06 6.1155812e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328136 -198.17151 -198.17151 3.2826989e-06 -5.0179291e-05 -1.1284244e-06 6.1155812e-05 -198.17151 0 328200 -198.17151 -198.17151 1.2801714e-08 1.8790597e-07 1.4755682e-07 -2.9705764e-07 -198.17151 0 328213 -198.17151 -198.17151 1.7083937e-07 2.298139e-07 2.0729238e-09 2.8063129e-07 -198.17151 0 Loop time of 1.26712 on 1 procs for 77 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 = -198.171508749 -198.171508749 -198.171508749 Force two-norm initial, final = 2.62901e-07 1.70471e-09 Force max component initial, final = 1.96249e-07 9.00548e-10 Final line search alpha, max atom move = 0.5 4.50274e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038226 | 0.0038226 | 0.0038226 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Other | | 0.08921 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 328213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328213 -198.17151 -198.17151 3.5112448e-06 -4.9846493e-05 -1.0251242e-06 6.1405352e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328213 -198.17151 -198.17151 3.5112448e-06 -4.9846493e-05 -1.0251242e-06 6.1405352e-05 -198.17151 0 328300 -198.17151 -198.17151 1.6598826e-09 -2.4991061e-09 6.7934019e-09 6.8535189e-10 -198.17151 0 328387 -198.17151 -198.17151 -1.5356396e-10 5.7195008e-10 8.8625297e-10 -1.9188949e-09 -198.17151 0 Loop time of 2.86048 on 1 procs for 174 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 = -198.171508742 -198.171508742 -198.171508742 Force two-norm initial, final = 2.62869e-07 8.70407e-12 Force max component initial, final = 1.9705e-07 6.15775e-12 Final line search alpha, max atom move = 1 6.15775e-12 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6535 | 2.6535 | 2.6535 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 1.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.01 Other | | 0.1776 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 328387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328387 -198.17151 -198.17151 3.3392201e-06 -5.0067338e-05 -1.0315128e-06 6.1116511e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328387 -198.17151 -198.17151 3.3392201e-06 -5.0067338e-05 -1.0315128e-06 6.1116511e-05 -198.17151 0 328400 -198.17151 -198.17151 3.1578537e-08 -1.0347483e-06 8.3131323e-07 2.981707e-07 -198.17151 0 328500 -198.17151 -198.17151 3.3555117e-10 -1.869418e-09 -2.6352718e-09 5.5113433e-09 -198.17151 0 328600 -198.17151 -198.17151 -1.5007295e-09 6.9333875e-11 -7.4360276e-09 2.8645052e-09 -198.17151 0 328700 -198.17151 -198.17151 1.8784678e-09 -9.3647838e-10 3.3436233e-09 3.2282584e-09 -198.17151 0 328764 -198.17151 -198.17151 1.2788114e-10 1.3821353e-10 4.5605985e-11 1.9982391e-10 -198.17151 0 Loop time of 6.19515 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508735 -198.171508735 -198.171508735 Force two-norm initial, final = 2.62584e-07 1.08705e-12 Force max component initial, final = 1.96123e-07 6.41236e-13 Final line search alpha, max atom move = 1 6.41236e-13 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6358 | 5.6358 | 5.6358 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 2.28 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.01 Other | | 0.4173 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 328764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328764 -198.17151 -198.17151 3.3384858e-06 -5.0059272e-05 -1.0376235e-06 6.1112353e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328764 -198.17151 -198.17151 3.3384858e-06 -5.0059272e-05 -1.0376235e-06 6.1112353e-05 -198.17151 0 328800 -198.17151 -198.17151 4.6828179e-06 7.3075618e-07 -2.213268e-06 1.5530966e-05 -198.17151 0 328836 -198.17151 -198.17151 1.8656385e-08 -4.5161811e-08 -2.6978378e-08 1.2810934e-07 -198.17151 0 Loop time of 1.17623 on 1 procs for 72 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508729 -198.171508729 -198.171508729 Force two-norm initial, final = 2.62558e-07 1.97464e-09 Force max component initial, final = 1.9611e-07 5.39901e-10 Final line search alpha, max atom move = 0.5 2.69951e-10 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040263 | 0.040263 | 0.040263 | 0.0 | 3.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Other | | 0.06816 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 328836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328836 -198.17151 -198.17151 3.3560023e-06 -5.0096141e-05 -1.0698264e-06 6.1233974e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328836 -198.17151 -198.17151 3.3560023e-06 -5.0096141e-05 -1.0698264e-06 6.1233974e-05 -198.17151 0 328900 -198.17151 -198.17151 -4.506703e-08 -1.0557911e-06 4.4346456e-07 4.7712548e-07 -198.17151 0 328935 -198.17151 -198.17151 -9.5584003e-09 -4.3468802e-08 1.3074414e-08 1.7191867e-09 -198.17151 0 Loop time of 1.62652 on 1 procs for 99 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508722 -198.171508722 -198.171508722 Force two-norm initial, final = 2.62925e-07 1.51045e-10 Force max component initial, final = 1.965e-07 1.39492e-10 Final line search alpha, max atom move = 1 1.39492e-10 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 1.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Other | | 0.1497 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 328935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328935 -198.17151 -198.17151 3.3267982e-06 -5.0085953e-05 -1.0350146e-06 6.1101362e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328935 -198.17151 -198.17151 3.3267982e-06 -5.0085953e-05 -1.0350146e-06 6.1101362e-05 -198.17151 0 329000 -198.17151 -198.17151 2.3949363e-06 -8.3387819e-07 7.9621836e-07 7.2224686e-06 -198.17151 0 329077 -198.17151 -198.17151 1.0212062e-09 3.788721e-09 1.7182491e-09 -2.4433514e-09 -198.17151 0 Loop time of 2.31355 on 1 procs for 142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508716 -198.171508716 -198.171508716 Force two-norm initial, final = 2.62581e-07 2.17873e-11 Force max component initial, final = 1.96075e-07 1.2158e-11 Final line search alpha, max atom move = 1 1.2158e-11 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068227 | 0.068227 | 0.068227 | 0.0 | 2.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Other | | 0.1154 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329077 -198.17151 -198.17151 3.3363178e-06 -5.0030294e-05 -1.0516323e-06 6.109088e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329077 -198.17151 -198.17151 3.3363178e-06 -5.0030294e-05 -1.0516323e-06 6.109088e-05 -198.17151 0 329100 -198.17151 -198.17151 2.0074047e-07 2.1366318e-07 6.1937404e-07 -2.3081581e-07 -198.17151 0 329186 -198.17151 -198.17151 -6.8404772e-07 -1.4189629e-06 -1.5592053e-06 9.2602512e-07 -198.17151 0 Loop time of 1.78191 on 1 procs for 109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508709 -198.171508709 -198.171508709 Force two-norm initial, final = 2.62449e-07 7.68657e-09 Force max component initial, final = 1.96041e-07 5.0035e-09 Final line search alpha, max atom move = 1 5.0035e-09 Iterations, force evaluations = 109 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042095 | 0.042095 | 0.042095 | 0.0 | 2.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Other | | 0.1103 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329186 -198.17151 -198.17151 2.6502648e-06 -5.1444526e-05 -2.6177885e-06 6.2013109e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329186 -198.17151 -198.17151 2.6502648e-06 -5.1444526e-05 -2.6177885e-06 6.2013109e-05 -198.17151 0 329200 -198.17151 -198.17151 7.9410868e-08 1.8852251e-06 -1.8813826e-06 2.3439005e-07 -198.17151 0 329300 -198.17151 -198.17151 -6.7354759e-10 -1.14924e-08 3.4475092e-09 6.0242482e-09 -198.17151 0 329391 -198.17151 -198.17151 3.9982218e-10 6.6113576e-10 -4.0944493e-09 4.63278e-09 -198.17151 0 Loop time of 3.3573 on 1 procs for 205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508703 -198.171508703 -198.171508703 Force two-norm initial, final = 2.67562e-07 2.03366e-11 Force max component initial, final = 1.99001e-07 1.48666e-11 Final line search alpha, max atom move = 1 1.48666e-11 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0995 | 3.0995 | 3.0995 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091436 | 0.091436 | 0.091436 | 0.0 | 2.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.62 Other | | 0.1455 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329391 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329391 -198.17151 -198.17151 3.3336862e-06 -5.0016525e-05 -1.0678885e-06 6.1085472e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329391 -198.17151 -198.17151 3.3336862e-06 -5.0016525e-05 -1.0678885e-06 6.1085472e-05 -198.17151 0 329400 -198.17151 -198.17151 1.0263713e-08 -6.0541399e-07 1.040217e-06 -4.0401192e-07 -198.17151 0 329427 -198.17151 -198.17151 -2.6177987e-09 -1.1763104e-08 -9.9961573e-09 1.3905865e-08 -198.17151 0 Loop time of 0.586852 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508696 -198.171508696 -198.171508696 Force two-norm initial, final = 2.6241e-07 3.45819e-09 Force max component initial, final = 1.96024e-07 1.44259e-09 Final line search alpha, max atom move = 0.5 7.21294e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53869 | 0.53869 | 0.53869 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Other | | 0.04628 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329427 -198.17151 -198.17151 3.3296935e-06 -5.0020458e-05 -1.0789763e-06 6.1088515e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329427 -198.17151 -198.17151 3.3296935e-06 -5.0020458e-05 -1.0789763e-06 6.1088515e-05 -198.17151 0 329428 -198.17151 -198.17151 -3.0655591e-06 -3.2129713e-06 3.9592628e-06 -9.9429689e-06 -198.17151 0 Loop time of 0.024585 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150869 -198.17150869 -198.17150869 Force two-norm initial, final = 2.62451e-07 7.68118e-08 Force max component initial, final = 1.96033e-07 3.19071e-08 Final line search alpha, max atom move = 1 3.19071e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024304 | 0.024304 | 0.024304 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.01 Other | | 0.0002079 | | | 0.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329428 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329428 -198.17151 -198.17151 2.6570552e-07 -5.3213231e-05 2.8850099e-06 5.1125338e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329428 -198.17151 -198.17151 2.6570552e-07 -5.3213231e-05 2.8850099e-06 5.1125338e-05 -198.17151 0 329431 -198.17151 -198.17151 -9.7656983e-05 -9.1715776e-05 -0.00011059158 -9.0663588e-05 -198.17151 0 Loop time of 0.0504 on 1 procs for 3 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508683 -198.171508683 -198.171508683 Force two-norm initial, final = 2.73309e-07 5.4768e-07 Force max component initial, final = 1.70762e-07 3.54889e-07 Final line search alpha, max atom move = 1 3.54889e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049719 | 0.049719 | 0.049719 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-06 | 6.6757e-06 | 6.6757e-06 | 0.0 | 0.01 Other | | 0.0004892 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329431 -198.17151 -198.17151 -9.4326702e-05 -0.00014170753 -0.00011167103 -2.9601538e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329431 -198.17151 -198.17151 -9.4326702e-05 -0.00014170753 -0.00011167103 -2.9601538e-05 -198.17151 0 329444 -198.17151 -198.17151 1.8224992e-07 3.0874634e-07 -1.481394e-07 3.8614282e-07 -198.17151 0 Loop time of 0.21298 on 1 procs for 13 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 = -198.171508676 -198.171508676 -198.171508676 Force two-norm initial, final = 5.93617e-07 2.48274e-08 Force max component initial, final = 4.54741e-07 9.19655e-09 Final line search alpha, max atom move = 1 9.19655e-09 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18985 | 0.18985 | 0.18985 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 9.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.01 Other | | 0.00203 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329444 -198.17151 -198.17151 3.5114786e-06 -4.9674584e-05 -1.2328444e-06 6.1441864e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329444 -198.17151 -198.17151 3.5114786e-06 -4.9674584e-05 -1.2328444e-06 6.1441864e-05 -198.17151 0 329492 -198.17151 -198.17151 -4.0041582e-06 -3.9953026e-06 -4.0448485e-06 -3.9723235e-06 -198.17151 0 Loop time of 0.779795 on 1 procs for 48 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150867 -198.17150867 -198.17150867 Force two-norm initial, final = 2.63445e-07 2.45801e-08 Force max component initial, final = 1.97167e-07 1.29799e-08 Final line search alpha, max atom move = 1 1.29799e-08 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70866 | 0.70866 | 0.70866 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Other | | 0.06865 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329492 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329492 -198.17151 -198.17151 -6.7590657e-07 -5.3970156e-05 -5.134757e-06 5.7077194e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329492 -198.17151 -198.17151 -6.7590657e-07 -5.3970156e-05 -5.134757e-06 5.7077194e-05 -198.17151 0 329500 -198.17151 -198.17151 1.8631249e-06 4.0137582e-06 -9.607333e-07 2.5363498e-06 -198.17151 0 329600 -198.17151 -198.17151 2.7237807e-08 2.4693433e-08 1.6434405e-08 4.0585581e-08 -198.17151 0 329607 -198.17151 -198.17151 -6.1428797e-09 8.4798859e-09 -1.7272085e-08 -9.6364402e-09 -198.17151 0 Loop time of 1.88773 on 1 procs for 115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508663 -198.171508663 -198.171508663 Force two-norm initial, final = 2.61908e-07 8.04869e-11 Force max component initial, final = 1.83161e-07 5.54262e-11 Final line search alpha, max atom move = 1 5.54262e-11 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8028 | 1.8028 | 1.8028 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 1.38 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Other | | 0.05853 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329607 -198.17151 -198.17151 3.3210943e-06 -4.995792e-05 -1.112414e-06 6.1033617e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329607 -198.17151 -198.17151 3.3210943e-06 -4.995792e-05 -1.112414e-06 6.1033617e-05 -198.17151 0 329677 -198.17151 -198.17151 -1.612276e-09 3.8951229e-08 1.1240921e-08 -5.5028978e-08 -198.17151 0 Loop time of 1.14939 on 1 procs for 70 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508657 -198.171508657 -198.171508657 Force two-norm initial, final = 2.62171e-07 1.91895e-09 Force max component initial, final = 1.95857e-07 5.14038e-10 Final line search alpha, max atom move = 0.5 2.57019e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034397 | 0.0034397 | 0.0034397 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Other | | 0.1042 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 329677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329677 -198.17151 -198.17151 3.3245862e-06 -4.9918987e-05 -1.0891523e-06 6.0981898e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329677 -198.17151 -198.17151 3.3245862e-06 -4.9918987e-05 -1.0891523e-06 6.0981898e-05 -198.17151 0 329700 -198.17151 -198.17151 5.5279195e-08 -1.3988539e-06 -1.119113e-06 2.6838045e-06 -198.17151 0 329800 -198.17151 -198.17151 -1.1843865e-06 -1.6747526e-06 -1.5632011e-06 -3.1520571e-07 -198.17151 0 329900 -198.17151 -198.17151 3.4509092e-07 1.7176593e-06 1.2756533e-06 -1.9580398e-06 -198.17151 0 330000 -198.17151 -198.17151 1.9120704e-07 -1.620366e-07 -9.0025118e-08 8.2568282e-07 -198.17151 0 330100 -198.17151 -198.17151 1.8157174e-08 3.2545103e-08 3.1203768e-08 -9.277348e-09 -198.17151 0 330200 -198.17151 -198.17151 8.5465124e-09 3.3961026e-08 -1.7301008e-08 8.9795195e-09 -198.17151 0 330288 -198.17151 -198.17151 -3.1231364e-10 -3.1665931e-10 -5.5378256e-10 -6.6499043e-11 -198.17151 0 Loop time of 9.98869 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150865 -198.17150865 -198.17150865 Force two-norm initial, final = 2.61997e-07 2.28857e-12 Force max component initial, final = 1.95691e-07 1.77709e-12 Final line search alpha, max atom move = 1 1.77709e-12 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2126 | 9.2126 | 9.2126 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22158 | 0.22158 | 0.22158 | 0.0 | 2.22 Output | 0.02053 | 0.02053 | 0.02053 | 0.0 | 0.21 Modify | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.22 Other | | 0.5124 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 330288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330288 -198.17151 -198.17151 3.3249115e-06 -4.9949782e-05 -1.1061047e-06 6.1030621e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330288 -198.17151 -198.17151 3.3249115e-06 -4.9949782e-05 -1.1061047e-06 6.1030621e-05 -198.17151 0 330300 -198.17151 -198.17151 1.6663761e-07 -9.7321398e-06 -9.7785044e-06 2.0010557e-05 -198.17151 0 330400 -198.17151 -198.17151 3.3909618e-09 1.9321481e-09 1.454995e-09 6.7857423e-09 -198.17151 0 330464 -198.17151 -198.17151 -1.4697242e-08 -3.7478555e-09 -3.5445329e-08 -4.8985406e-09 -198.17151 0 Loop time of 2.86833 on 1 procs for 176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508644 -198.171508644 -198.171508644 Force two-norm initial, final = 2.62147e-07 1.16971e-10 Force max component initial, final = 1.95848e-07 1.13744e-10 Final line search alpha, max atom move = 1 1.13744e-10 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.641 | 2.641 | 2.641 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 1.58 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Other | | 0.1817 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 330464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330464 -198.17151 -198.17151 3.3094833e-06 -4.9944753e-05 -1.1462954e-06 6.1019498e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330464 -198.17151 -198.17151 3.3094833e-06 -4.9944753e-05 -1.1462954e-06 6.1019498e-05 -198.17151 0 330500 -198.17151 -198.17151 2.6275369e-09 -3.2566461e-07 2.2377827e-07 1.0976895e-07 -198.17151 0 330501 -198.17151 -198.17151 2.6275369e-09 -3.2566461e-07 2.2377827e-07 1.0976895e-07 -198.17151 0 Loop time of 0.611026 on 1 procs for 37 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508637 -198.171508637 -198.171508637 Force two-norm initial, final = 2.62111e-07 3.69876e-09 Force max component initial, final = 1.95812e-07 1.44174e-09 Final line search alpha, max atom move = 0.5 7.20871e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56659 | 0.56659 | 0.56659 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 3.65 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Other | | 0.02203 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 330501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330501 -198.17151 -198.17151 3.3257802e-06 -5.0258304e-05 -8.9231482e-07 6.1127959e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330501 -198.17151 -198.17151 3.3257802e-06 -5.0258304e-05 -8.9231482e-07 6.1127959e-05 -198.17151 0 330600 -198.17151 -198.17151 5.6292241e-08 1.0447742e-08 1.3713836e-07 2.1290621e-08 -198.17151 0 330700 -198.17151 -198.17151 -1.1525205e-09 -7.0099606e-10 -1.321918e-08 1.0462615e-08 -198.17151 0 330792 -198.17151 -198.17151 7.3527814e-11 -9.4210267e-10 3.7040179e-10 7.9228432e-10 -198.17151 0 Loop time of 4.8001 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508631 -198.171508631 -198.171508631 Force two-norm initial, final = 2.63004e-07 5.33015e-12 Force max component initial, final = 1.9616e-07 3.02321e-12 Final line search alpha, max atom move = 1 3.02321e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4343 | 4.4343 | 4.4343 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034921 | 0.034921 | 0.034921 | 0.0 | 0.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.01 Other | | 0.3303 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 330792 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330792 -198.17151 -198.17151 3.3222384e-06 -4.9925039e-05 -1.1209379e-06 6.1012692e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330792 -198.17151 -198.17151 3.3222384e-06 -4.9925039e-05 -1.1209379e-06 6.1012692e-05 -198.17151 0 330800 -198.17151 -198.17151 -2.5658818e-08 -1.1331253e-06 -1.9851589e-06 3.0413078e-06 -198.17151 0 330900 -198.17151 -198.17151 -3.5818306e-06 -3.5080118e-06 -2.1268136e-06 -5.1106665e-06 -198.17151 0 331000 -198.17151 -198.17151 5.6252784e-08 -7.0559603e-09 1.6073221e-08 1.5974109e-07 -198.17151 0 331100 -198.17151 -198.17151 1.970461e-07 4.1797141e-07 3.0611894e-07 -1.3295205e-07 -198.17151 0 331122 -198.17151 -198.17151 5.6664082e-09 -2.3746317e-08 -1.1312893e-08 5.2058434e-08 -198.17151 0 Loop time of 5.36981 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508624 -198.171508624 -198.171508624 Force two-norm initial, final = 2.62056e-07 6.35358e-10 Force max component initial, final = 1.9579e-07 1.67056e-10 Final line search alpha, max atom move = 1 1.67056e-10 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9806 | 4.9806 | 4.9806 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15888 | 0.15888 | 0.15888 | 0.0 | 2.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.01 Other | | 0.2295 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331122 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331122 -198.17151 -198.17151 3.3268452e-06 -4.9939377e-05 -1.1378061e-06 6.1057719e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331122 -198.17151 -198.17151 3.3268452e-06 -4.9939377e-05 -1.1378061e-06 6.1057719e-05 -198.17151 0 331160 -198.17151 -198.17151 1.3606916e-07 3.4168281e-07 -5.6066032e-08 1.2259069e-07 -198.17151 0 Loop time of 0.616986 on 1 procs for 38 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508618 -198.171508618 -198.171508618 Force two-norm initial, final = 2.62153e-07 4.73843e-09 Force max component initial, final = 1.95935e-07 1.4547e-09 Final line search alpha, max atom move = 1 1.4547e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58866 | 0.58866 | 0.58866 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.02628 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331160 -198.17151 -198.17151 3.4562017e-06 -4.9565551e-05 -1.1878046e-06 6.112196e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331160 -198.17151 -198.17151 3.4562017e-06 -4.9565551e-05 -1.1878046e-06 6.112196e-05 -198.17151 0 331200 -198.17151 -198.17151 -5.2085786e-09 -9.7739478e-08 -5.31714e-08 1.3528514e-07 -198.17151 0 331214 -198.17151 -198.17151 1.1672196e-05 9.813628e-06 1.1550366e-05 1.3652594e-05 -198.17151 0 Loop time of 0.872931 on 1 procs for 54 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508611 -198.171508611 -198.171508611 Force two-norm initial, final = 2.61665e-07 6.55201e-08 Force max component initial, final = 1.96141e-07 4.38113e-08 Final line search alpha, max atom move = 1 4.38113e-08 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84131 | 0.84131 | 0.84131 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027237 | 0.0027237 | 0.0027237 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Other | | 0.02873 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331214 -198.17151 -198.17151 1.4991313e-05 -4.0085127e-05 1.0413376e-05 7.4645689e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331214 -198.17151 -198.17151 1.4991313e-05 -4.0085127e-05 1.0413376e-05 7.4645689e-05 -198.17151 0 331292 -198.17151 -198.17151 -9.8979554e-10 6.9546732e-08 -7.0911166e-08 -1.6049526e-09 -198.17151 0 Loop time of 1.29544 on 1 procs for 78 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508605 -198.171508605 -198.171508605 Force two-norm initial, final = 2.82317e-07 6.32744e-10 Force max component initial, final = 2.39539e-07 2.27554e-10 Final line search alpha, max atom move = 0.5 1.13777e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060984 | 0.060984 | 0.060984 | 0.0 | 4.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Other | | 0.0526 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331292 -198.17151 -198.17151 3.3171084e-06 -4.9820761e-05 -1.2131329e-06 6.0985219e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331292 -198.17151 -198.17151 3.3171084e-06 -4.9820761e-05 -1.2131329e-06 6.0985219e-05 -198.17151 0 331300 -198.17151 -198.17151 5.8475425e-08 -3.2712114e-06 5.3041304e-06 -1.8574927e-06 -198.17151 0 331317 -198.17151 -198.17151 -2.0331957e-06 4.0115919e-06 -1.6311593e-05 6.200414e-06 -198.17151 0 Loop time of 0.401361 on 1 procs for 25 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508598 -198.171508598 -198.171508598 Force two-norm initial, final = 2.61815e-07 5.75804e-08 Force max component initial, final = 1.95702e-07 5.2344e-08 Final line search alpha, max atom move = 1 5.2344e-08 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39618 | 0.39618 | 0.39618 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.01 Other | | 0.00385 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331317 -198.17151 -198.17151 1.2838919e-06 -4.5870297e-05 -1.7459012e-05 6.7180985e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331317 -198.17151 -198.17151 1.2838919e-06 -4.5870297e-05 -1.7459012e-05 6.7180985e-05 -198.17151 0 331337 -198.17151 -198.17151 5.3586212e-06 3.0233184e-06 1.4559236e-06 1.1596622e-05 -198.17151 0 Loop time of 0.330393 on 1 procs for 20 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 = -198.171508592 -198.171508592 -198.171508592 Force two-norm initial, final = 2.75592e-07 3.98193e-08 Force max component initial, final = 2.15584e-07 3.72136e-08 Final line search alpha, max atom move = 1 3.72136e-08 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32623 | 0.32623 | 0.32623 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Other | | 0.003131 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331337 -198.17151 -198.17151 8.6747154e-06 -4.6850031e-05 3.0325526e-07 7.2570922e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331337 -198.17151 -198.17151 8.6747154e-06 -4.6850031e-05 3.0325526e-07 7.2570922e-05 -198.17151 0 331400 -198.17151 -198.17151 -7.9703796e-07 -5.1387945e-06 -4.3370797e-06 7.0847603e-06 -198.17151 0 331408 -198.17151 -198.17151 -2.7192224e-08 1.0839009e-07 7.8660919e-08 -2.6862768e-07 -198.17151 0 Loop time of 1.15738 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508585 -198.171508585 -198.171508585 Force two-norm initial, final = 2.85624e-07 3.87827e-09 Force max component initial, final = 2.32881e-07 1.00122e-09 Final line search alpha, max atom move = 0.5 5.00612e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034573 | 0.0034573 | 0.0034573 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Other | | 0.04749 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331408 -198.17151 -198.17151 3.2878928e-06 -4.9756527e-05 -1.0792147e-06 6.069942e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331408 -198.17151 -198.17151 3.2878928e-06 -4.9756527e-05 -1.0792147e-06 6.069942e-05 -198.17151 0 331500 -198.17151 -198.17151 1.8499714e-08 2.6550014e-08 3.3819285e-08 -4.8701579e-09 -198.17151 0 331503 -198.17151 -198.17151 1.3149806e-10 7.2871638e-09 -5.5574065e-09 -1.3352632e-09 -198.17151 0 Loop time of 1.53538 on 1 procs for 95 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508579 -198.171508579 -198.171508579 Force two-norm initial, final = 2.60997e-07 3.10287e-11 Force max component initial, final = 1.94785e-07 2.33846e-11 Final line search alpha, max atom move = 1 2.33846e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046413 | 0.0046413 | 0.0046413 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Other | | 0.07158 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331503 -198.17151 -198.17151 3.3142145e-06 -4.9849143e-05 -1.1686688e-06 6.0960455e-05 -198.17151 0 Loop time of 0.016279 on 1 procs for 0 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01628 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331503 -198.17151 -198.17151 3.3142145e-06 -4.9849143e-05 -1.1686688e-06 6.0960455e-05 -198.17151 0 331574 -198.17151 -198.17151 9.5010121e-08 4.2695161e-08 1.0813743e-07 1.3419777e-07 -198.17151 0 Loop time of 1.15614 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508572 -198.171508572 -198.171508572 Force two-norm initial, final = 2.61782e-07 1.98405e-09 Force max component initial, final = 1.95623e-07 4.79351e-10 Final line search alpha, max atom move = 0.5 2.39675e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044206 | 0.044206 | 0.044206 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Other | | 0.01061 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 331574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331574 -198.17151 -198.17151 3.4080675e-06 -4.9805277e-05 -1.060218e-06 6.1089697e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331574 -198.17151 -198.17151 3.4080675e-06 -4.9805277e-05 -1.060218e-06 6.1089697e-05 -198.17151 0 331600 -198.17151 -198.17151 1.8472689e-06 1.5898509e-06 1.4632854e-06 2.4886705e-06 -198.17151 0 331700 -198.17151 -198.17151 8.6121135e-07 5.519928e-07 5.7811005e-07 1.4535312e-06 -198.17151 0 331800 -198.17151 -198.17151 -3.9732313e-07 7.4004631e-08 -2.8874756e-07 -9.7722645e-07 -198.17151 0 331900 -198.17151 -198.17151 2.327409e-07 1.1934968e-07 -3.891657e-07 9.6803872e-07 -198.17151 0 332000 -198.17151 -198.17151 -4.9640214e-08 -1.7461796e-07 4.3368659e-08 -1.7671336e-08 -198.17151 0 332011 -198.17151 -198.17151 3.9206149e-10 -9.1965618e-08 8.6820761e-08 6.3210408e-09 -198.17151 0 Loop time of 7.22553 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508566 -198.171508566 -198.171508566 Force two-norm initial, final = 2.62015e-07 4.07314e-10 Force max component initial, final = 1.96037e-07 2.95118e-10 Final line search alpha, max atom move = 1 2.95118e-10 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8046 | 6.8046 | 6.8046 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099291 | 0.099291 | 0.099291 | 0.0 | 1.37 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.01 Other | | 0.3206 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 332011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332011 -198.17151 -198.17151 3.3124164e-06 -4.9931522e-05 -1.0867541e-06 6.0955526e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332011 -198.17151 -198.17151 3.3124164e-06 -4.9931522e-05 -1.0867541e-06 6.0955526e-05 -198.17151 0 332100 -198.17151 -198.17151 -3.2417041e-08 4.2296577e-07 -7.7320508e-07 2.5298819e-07 -198.17151 0 332200 -198.17151 -198.17151 9.8825085e-08 1.5144835e-07 3.0477192e-08 1.1454971e-07 -198.17151 0 332300 -198.17151 -198.17151 -7.7793655e-09 -2.0351482e-09 -4.8769056e-09 -1.6426043e-08 -198.17151 0 332400 -198.17151 -198.17151 2.8462109e-10 3.6773964e-10 1.5524144e-10 3.3088219e-10 -198.17151 0 332455 -198.17151 -198.17151 -1.2768065e-09 -2.8826244e-10 -1.8472308e-09 -1.6949262e-09 -198.17151 0 Loop time of 7.29515 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508559 -198.171508559 -198.171508559 Force two-norm initial, final = 2.6193e-07 8.19412e-12 Force max component initial, final = 1.95607e-07 5.92778e-12 Final line search alpha, max atom move = 1 5.92778e-12 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6984 | 6.6984 | 6.6984 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 1.42 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0172 | 0.0172 | 0.0172 | 0.0 | 0.24 Other | | 0.4759 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 332455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332455 -198.17151 -198.17151 3.3097533e-06 -4.9831371e-05 -1.1806345e-06 6.0941265e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332455 -198.17151 -198.17151 3.3097533e-06 -4.9831371e-05 -1.1806345e-06 6.0941265e-05 -198.17151 0 332500 -198.17151 -198.17151 -1.9270096e-09 7.0683048e-08 1.117322e-06 -1.1937861e-06 -198.17151 0 332600 -198.17151 -198.17151 -5.0527591e-09 -3.3950457e-09 -4.4365161e-09 -7.3267154e-09 -198.17151 0 332667 -198.17151 -198.17151 8.2956366e-09 -5.2706087e-09 7.9177958e-09 2.2239723e-08 -198.17151 0 Loop time of 3.46318 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508553 -198.171508553 -198.171508553 Force two-norm initial, final = 2.61701e-07 7.92053e-11 Force max component initial, final = 1.95561e-07 7.13674e-11 Final line search alpha, max atom move = 1 7.13674e-11 Iterations, force evaluations = 212 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.179 | 3.179 | 3.179 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051316 | 0.051316 | 0.051316 | 0.0 | 1.48 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.01 Other | | 0.2323 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 332667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332667 -198.17151 -198.17151 3.3183228e-06 -4.9827883e-05 -1.1761049e-06 6.0958956e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332667 -198.17151 -198.17151 3.3183228e-06 -4.9827883e-05 -1.1761049e-06 6.0958956e-05 -198.17151 0 332700 -198.17151 -198.17151 1.2555758e-08 1.8228003e-07 9.9969034e-08 -2.4458178e-07 -198.17151 0 332704 -198.17151 -198.17151 -2.4555079e-07 -2.4063403e-07 -2.3552317e-07 -2.6049518e-07 -198.17151 0 Loop time of 0.610901 on 1 procs for 37 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508546 -198.171508546 -198.171508546 Force two-norm initial, final = 2.61736e-07 3.70983e-09 Force max component initial, final = 1.95618e-07 1.39326e-09 Final line search alpha, max atom move = 0.5 6.9663e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58709 | 0.58709 | 0.58709 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 2.96 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Other | | 0.005611 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 332704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332704 -198.17151 -198.17151 3.0634369e-06 -5.0054798e-05 -1.4247881e-06 6.0669897e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332704 -198.17151 -198.17151 3.0634369e-06 -5.0054798e-05 -1.4247881e-06 6.0669897e-05 -198.17151 0 332800 -198.17151 -198.17151 4.1427536e-09 8.4006905e-09 6.1099122e-09 -2.082342e-09 -198.17151 0 332866 -198.17151 -198.17151 5.1766993e-09 -9.5826924e-10 5.6638363e-09 1.0824531e-08 -198.17151 0 Loop time of 2.63095 on 1 procs for 162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150854 -198.17150854 -198.17150854 Force two-norm initial, final = 2.61526e-07 3.98745e-11 Force max component initial, final = 1.9469e-07 3.4736e-11 Final line search alpha, max atom move = 1 3.4736e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4063 | 2.4063 | 2.4063 | 0.0 | 91.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048821 | 0.048821 | 0.048821 | 0.0 | 1.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.79 Other | | 0.1551 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 332866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332866 -198.17151 -198.17151 3.3131704e-06 -4.9806658e-05 -1.1888307e-06 6.0935e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332866 -198.17151 -198.17151 3.3131704e-06 -4.9806658e-05 -1.1888307e-06 6.0935e-05 -198.17151 0 332900 -198.17151 -198.17151 -1.1105278e-06 -5.4904262e-06 3.7670224e-06 -1.6081796e-06 -198.17151 0 333000 -198.17151 -198.17151 1.7434492e-10 -2.3804906e-10 4.4714786e-10 3.1393597e-10 -198.17151 0 333043 -198.17151 -198.17151 -1.4133464e-10 -2.9074427e-10 -5.661002e-11 -7.6649638e-11 -198.17151 0 Loop time of 2.89129 on 1 procs for 177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508533 -198.171508533 -198.171508533 Force two-norm initial, final = 2.61638e-07 2.31677e-12 Force max component initial, final = 1.95541e-07 9.33001e-13 Final line search alpha, max atom move = 1 9.33001e-13 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6391 | 2.6391 | 2.6391 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 1.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Other | | 0.2226 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 333043 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333043 -198.17151 -198.17151 3.3068203e-06 -4.9797558e-05 -1.199787e-06 6.0917806e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333043 -198.17151 -198.17151 3.3068203e-06 -4.9797558e-05 -1.199787e-06 6.0917806e-05 -198.17151 0 333100 -198.17151 -198.17151 3.9137606e-09 1.2492361e-06 9.1951444e-07 -2.1570093e-06 -198.17151 0 333200 -198.17151 -198.17151 1.4082485e-08 -4.0449311e-09 4.725875e-08 -9.663634e-10 -198.17151 0 333300 -198.17151 -198.17151 4.2350288e-09 -1.1594311e-08 1.0323831e-08 1.3975567e-08 -198.17151 0 333364 -198.17151 -198.17151 5.3397416e-10 1.44483e-09 1.3548489e-10 2.1607569e-11 -198.17151 0 Loop time of 5.24857 on 1 procs for 321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508527 -198.171508527 -198.171508527 Force two-norm initial, final = 2.61579e-07 4.93228e-12 Force max component initial, final = 1.95486e-07 4.63647e-12 Final line search alpha, max atom move = 1 4.63647e-12 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8038 | 4.8038 | 4.8038 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072953 | 0.072953 | 0.072953 | 0.0 | 1.39 Output | 0.01643 | 0.01643 | 0.01643 | 0.0 | 0.31 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.3547 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 333364 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333364 -198.17151 -198.17151 3.3064779e-06 -4.9787396e-05 -1.2048256e-06 6.0911655e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333364 -198.17151 -198.17151 3.3064779e-06 -4.9787396e-05 -1.2048256e-06 6.0911655e-05 -198.17151 0 333400 -198.17151 -198.17151 -4.3196457e-07 -7.576028e-07 -7.2346837e-08 -4.6594409e-07 -198.17151 0 333449 -198.17151 -198.17151 1.8176325e-09 4.3390327e-09 5.8296536e-09 -4.7157888e-09 -198.17151 0 Loop time of 1.3903 on 1 procs for 85 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 = -198.17150852 -198.17150852 -198.17150852 Force two-norm initial, final = 2.61544e-07 1.2017e-10 Force max component initial, final = 1.95466e-07 2.70303e-11 Final line search alpha, max atom move = 1 2.70303e-11 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2954 | 1.2954 | 1.2954 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 1.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Other | | 0.07004 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 333449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333449 -198.17151 -198.17151 3.306768e-06 -4.9776005e-05 -1.2043606e-06 6.0900669e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333449 -198.17151 -198.17151 3.306768e-06 -4.9776005e-05 -1.2043606e-06 6.0900669e-05 -198.17151 0 333485 -198.17151 -198.17151 -9.5902756e-10 -4.5783513e-08 -3.7790213e-08 8.0696643e-08 -198.17151 0 Loop time of 0.590076 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508514 -198.171508514 -198.171508514 Force two-norm initial, final = 2.61499e-07 3.47533e-09 Force max component initial, final = 1.95431e-07 1.44009e-09 Final line search alpha, max atom move = 0.5 7.20043e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56236 | 0.56236 | 0.56236 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Other | | 0.02589 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 333485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333485 -198.17151 -198.17151 3.3029762e-06 -4.9817664e-05 -1.2532227e-06 6.0979816e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333485 -198.17151 -198.17151 3.3029762e-06 -4.9817664e-05 -1.2532227e-06 6.0979816e-05 -198.17151 0 333500 -198.17151 -198.17151 -4.7131625e-08 -2.6549845e-08 -6.7946028e-08 -4.6899e-08 -198.17151 0 333600 -198.17151 -198.17151 -1.9482698e-08 -2.8412697e-08 -3.5523012e-08 5.4876153e-09 -198.17151 0 333700 -198.17151 -198.17151 -1.5418949e-09 4.6019835e-09 -5.7238287e-09 -3.5038395e-09 -198.17151 0 333800 -198.17151 -198.17151 -6.8088763e-10 -9.9274712e-12 -7.617505e-10 -1.2709849e-09 -198.17151 0 333841 -198.17151 -198.17151 1.3264395e-10 5.5658364e-11 1.8460139e-10 1.5767209e-10 -198.17151 0 Loop time of 5.87829 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508507 -198.171508507 -198.171508507 Force two-norm initial, final = 2.61791e-07 1.18324e-12 Force max component initial, final = 1.95685e-07 5.92387e-13 Final line search alpha, max atom move = 1 5.92387e-13 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4375 | 5.4375 | 5.4375 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058622 | 0.058622 | 0.058622 | 0.0 | 1.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.021148 | 0.021148 | 0.021148 | 0.0 | 0.36 Other | | 0.3609 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 333841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333841 -198.17151 -198.17151 3.3030409e-06 -4.97634e-05 -1.220483e-06 6.0893006e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333841 -198.17151 -198.17151 3.3030409e-06 -4.97634e-05 -1.220483e-06 6.0893006e-05 -198.17151 0 333900 -198.17151 -198.17151 -1.0849419e-06 -3.3737602e-06 -3.119724e-06 3.2386587e-06 -198.17151 0 334000 -198.17151 -198.17151 9.8251214e-08 2.6104841e-07 -4.9530435e-08 8.323567e-08 -198.17151 0 334100 -198.17151 -198.17151 -1.876752e-10 2.1767979e-10 -2.0441201e-10 -5.7629337e-10 -198.17151 0 334148 -198.17151 -198.17151 5.3875176e-10 5.4869986e-10 9.1961321e-10 1.479422e-10 -198.17151 0 Loop time of 5.03676 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 = -198.171508501 -198.171508501 -198.171508501 Force two-norm initial, final = 2.61453e-07 4.34436e-12 Force max component initial, final = 1.95406e-07 2.95105e-12 Final line search alpha, max atom move = 1 2.95105e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7162 | 4.7162 | 4.7162 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 2.65 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.1864 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334148 -198.17151 -198.17151 3.302441e-06 -4.9754421e-05 -1.2249637e-06 6.0886708e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334148 -198.17151 -198.17151 3.302441e-06 -4.9754421e-05 -1.2249637e-06 6.0886708e-05 -198.17151 0 334200 -198.17151 -198.17151 2.7544264e-06 5.5466378e-06 -3.9051889e-07 3.1071603e-06 -198.17151 0 334300 -198.17151 -198.17151 3.1503747e-07 5.9766379e-07 5.9557488e-08 2.8789114e-07 -198.17151 0 334400 -198.17151 -198.17151 -2.6350682e-07 -2.9351293e-07 -6.2129933e-07 1.2429181e-07 -198.17151 0 334403 -198.17151 -198.17151 -2.041352e-07 2.0672155e-07 -6.331931e-07 -1.8593404e-07 -198.17151 0 Loop time of 4.18862 on 1 procs for 255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508494 -198.171508494 -198.171508494 Force two-norm initial, final = 2.6142e-07 2.30801e-09 Force max component initial, final = 1.95386e-07 2.03192e-09 Final line search alpha, max atom move = 1 2.03192e-09 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9118 | 3.9118 | 3.9118 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033089 | 0.033089 | 0.033089 | 0.0 | 0.79 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.01 Other | | 0.2431 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334403 -198.17151 -198.17151 3.0967616e-06 -4.9539802e-05 -1.864297e-06 6.0694384e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334403 -198.17151 -198.17151 3.0967616e-06 -4.9539802e-05 -1.864297e-06 6.0694384e-05 -198.17151 0 334500 -198.17151 -198.17151 -4.8872496e-09 -1.6260326e-08 -3.4700836e-08 3.6299413e-08 -198.17151 0 334600 -198.17151 -198.17151 -5.7714773e-09 -1.1926545e-08 2.0801324e-09 -7.4680197e-09 -198.17151 0 334637 -198.17151 -198.17151 -1.300526e-10 -3.1549122e-10 -2.5178839e-10 1.771218e-10 -198.17151 0 Loop time of 3.8605 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508488 -198.171508488 -198.171508488 Force two-norm initial, final = 2.60578e-07 1.86104e-12 Force max component initial, final = 1.94769e-07 1.01241e-12 Final line search alpha, max atom move = 1 1.01241e-12 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5595 | 3.5595 | 3.5595 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 1.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Other | | 0.2481 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334637 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334637 -198.17151 -198.17151 3.2997234e-06 -4.9738421e-05 -1.2365933e-06 6.0874185e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334637 -198.17151 -198.17151 3.2997234e-06 -4.9738421e-05 -1.2365933e-06 6.0874185e-05 -198.17151 0 334674 -198.17151 -198.17151 -2.100986e-09 2.2576144e-07 4.6864805e-08 -2.789292e-07 -198.17151 0 Loop time of 0.611469 on 1 procs for 37 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 = -198.171508481 -198.171508481 -198.171508481 Force two-norm initial, final = 2.61359e-07 3.64972e-09 Force max component initial, final = 1.95346e-07 1.43996e-09 Final line search alpha, max atom move = 0.5 7.19982e-10 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5834 | 0.5834 | 0.5834 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018735 | 0.0018735 | 0.0018735 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Other | | 0.0261 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334674 -198.17151 -198.17151 3.2967561e-06 -4.9503847e-05 -1.1947053e-06 6.0588821e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334674 -198.17151 -198.17151 3.2967561e-06 -4.9503847e-05 -1.1947053e-06 6.0588821e-05 -198.17151 0 334696 -198.17151 -198.17151 2.1201831e-07 4.3666472e-07 -5.5618775e-08 2.5500897e-07 -198.17151 0 Loop time of 0.377496 on 1 procs for 22 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508475 -198.171508475 -198.171508475 Force two-norm initial, final = 2.60234e-07 8.03178e-09 Force max component initial, final = 1.9443e-07 2.61964e-09 Final line search alpha, max atom move = 1 2.61964e-09 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33615 | 0.33615 | 0.33615 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Other | | 0.04019 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334696 -198.17151 -198.17151 3.5098803e-06 -4.928448e-05 -1.302374e-06 6.1116495e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334696 -198.17151 -198.17151 3.5098803e-06 -4.928448e-05 -1.302374e-06 6.1116495e-05 -198.17151 0 334700 -198.17151 -198.17151 1.8692093e-08 -3.3465693e-08 1.0041922e-07 -1.0877252e-08 -198.17151 0 334770 -198.17151 -198.17151 -5.0475699e-09 1.6335436e-08 -1.1588632e-08 -1.9889513e-08 -198.17151 0 Loop time of 1.22892 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508468 -198.171508468 -198.171508468 Force two-norm initial, final = 2.6117e-07 2.32047e-09 Force max component initial, final = 1.96123e-07 6.66299e-10 Final line search alpha, max atom move = 0.5 3.33149e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1155 | 1.1155 | 1.1155 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 3.29 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Other | | 0.07278 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334770 -198.17151 -198.17151 3.2917801e-06 -4.9696361e-05 -1.26362e-06 6.0835322e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334770 -198.17151 -198.17151 3.2917801e-06 -4.9696361e-05 -1.26362e-06 6.0835322e-05 -198.17151 0 334800 -198.17151 -198.17151 2.2482801e-06 1.1068095e-05 -7.9083204e-06 3.5850654e-06 -198.17151 0 334841 -198.17151 -198.17151 6.0069541e-08 1.2854419e-07 -1.2927926e-08 6.459236e-08 -198.17151 0 Loop time of 1.20046 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508462 -198.171508462 -198.171508462 Force two-norm initial, final = 2.61182e-07 1.01239e-09 Force max component initial, final = 1.95221e-07 4.12499e-10 Final line search alpha, max atom move = 0.5 2.0625e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035398 | 0.0035398 | 0.0035398 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Other | | 0.05178 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334841 -198.17151 -198.17151 3.3558853e-06 -4.9575717e-05 -1.27016e-06 6.0913533e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334841 -198.17151 -198.17151 3.3558853e-06 -4.9575717e-05 -1.27016e-06 6.0913533e-05 -198.17151 0 334900 -198.17151 -198.17151 6.000972e-06 3.0166309e-06 1.0690538e-05 4.2957471e-06 -198.17151 0 334939 -198.17151 -198.17151 -1.8036762e-07 -3.1607147e-06 1.9182364e-06 7.0137543e-07 -198.17151 0 Loop time of 1.60063 on 1 procs for 98 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508455 -198.171508455 -198.171508455 Force two-norm initial, final = 2.61142e-07 1.21835e-08 Force max component initial, final = 1.95472e-07 1.01428e-08 Final line search alpha, max atom move = 1 1.01428e-08 Iterations, force evaluations = 98 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049343 | 0.0049343 | 0.0049343 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.016447 | 0.016447 | 0.016447 | 0.0 | 1.03 Other | | 0.1132 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 334939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334939 -198.17151 -198.17151 3.1144295e-06 -5.2856513e-05 6.5575214e-07 6.154405e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334939 -198.17151 -198.17151 3.1144295e-06 -5.2856513e-05 6.5575214e-07 6.154405e-05 -198.17151 0 335000 -198.17151 -198.17151 -2.5037819e-08 -3.3721651e-08 -3.6944526e-08 -4.4472803e-09 -198.17151 0 335006 -198.17151 -198.17151 -2.7664145e-09 -1.1060412e-08 -1.3040106e-08 1.5801274e-08 -198.17151 0 Loop time of 1.0846 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508449 -198.171508449 -198.171508449 Force two-norm initial, final = 2.69107e-07 1.29974e-09 Force max component initial, final = 1.97495e-07 3.15791e-10 Final line search alpha, max atom move = 0.5 1.57895e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023691 | 0.023691 | 0.023691 | 0.0 | 2.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Other | | 0.051 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335006 -198.17151 -198.17151 3.2910272e-06 -4.9698378e-05 -1.2807452e-06 6.0852205e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335006 -198.17151 -198.17151 3.2910272e-06 -4.9698378e-05 -1.2807452e-06 6.0852205e-05 -198.17151 0 335100 -198.17151 -198.17151 -6.4021593e-10 1.3152862e-09 -4.0137121e-09 7.7777814e-10 -198.17151 0 335152 -198.17151 -198.17151 1.9360567e-09 1.9000979e-09 2.1579391e-10 3.6922782e-09 -198.17151 0 Loop time of 2.3592 on 1 procs for 146 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 = -198.171508443 -198.171508443 -198.171508443 Force two-norm initial, final = 2.61236e-07 1.35261e-11 Force max component initial, final = 1.95275e-07 1.18485e-11 Final line search alpha, max atom move = 1 1.18485e-11 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1704 | 2.1704 | 2.1704 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068346 | 0.068346 | 0.068346 | 0.0 | 2.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.87 Other | | 0.09982 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335152 -198.17151 -198.17151 3.2947216e-06 -4.9676986e-05 -1.2726922e-06 6.0833843e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335152 -198.17151 -198.17151 3.2947216e-06 -4.9676986e-05 -1.2726922e-06 6.0833843e-05 -198.17151 0 335200 -198.17151 -198.17151 9.7548371e-06 1.2497787e-05 1.2239511e-05 4.5272135e-06 -198.17151 0 335300 -198.17151 -198.17151 -2.7411e-09 -2.8876933e-10 -9.3754785e-09 1.4409479e-09 -198.17151 0 335365 -198.17151 -198.17151 3.2705351e-09 1.7347988e-09 3.0810704e-10 7.7686995e-09 -198.17151 0 Loop time of 3.50903 on 1 procs for 213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508436 -198.171508436 -198.171508436 Force two-norm initial, final = 2.61142e-07 2.56876e-11 Force max component initial, final = 1.95216e-07 2.49298e-11 Final line search alpha, max atom move = 1 2.49298e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2492 | 3.2492 | 3.2492 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071614 | 0.071614 | 0.071614 | 0.0 | 2.04 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.01 Other | | 0.1877 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335365 -198.17151 -198.17151 3.2950101e-06 -4.9668717e-05 -1.2778617e-06 6.0831609e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335365 -198.17151 -198.17151 3.2950101e-06 -4.9668717e-05 -1.2778617e-06 6.0831609e-05 -198.17151 0 335400 -198.17151 -198.17151 8.2326463e-09 -4.168454e-07 -3.5938736e-07 8.009307e-07 -198.17151 0 335435 -198.17151 -198.17151 7.6285336e-09 1.4467919e-07 4.2117455e-08 -1.6391104e-07 -198.17151 0 Loop time of 1.15176 on 1 procs for 70 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150843 -198.17150843 -198.17150843 Force two-norm initial, final = 2.61121e-07 2.03424e-09 Force max component initial, final = 1.95209e-07 5.25992e-10 Final line search alpha, max atom move = 0.5 2.62996e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 1.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Other | | 0.05163 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335435 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335435 -198.17151 -198.17151 3.2983804e-06 -4.9517281e-05 -1.2412671e-06 6.0653689e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335435 -198.17151 -198.17151 3.2983804e-06 -4.9517281e-05 -1.2412671e-06 6.0653689e-05 -198.17151 0 335475 -198.17151 -198.17151 -3.4833084e-06 -2.7592593e-06 -5.3397656e-06 -2.3509005e-06 -198.17151 0 Loop time of 0.680019 on 1 procs for 40 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508423 -198.171508423 -198.171508423 Force two-norm initial, final = 2.60399e-07 2.10568e-08 Force max component initial, final = 1.94638e-07 1.71353e-08 Final line search alpha, max atom move = 1 1.71353e-08 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63506 | 0.63506 | 0.63506 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Other | | 0.04285 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335475 -198.17151 -198.17151 -1.9357201e-07 -5.2412753e-05 -6.6283967e-06 5.8460434e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335475 -198.17151 -198.17151 -1.9357201e-07 -5.2412753e-05 -6.6283967e-06 5.8460434e-05 -198.17151 0 335500 -198.17151 -198.17151 5.1670426e-08 -7.9978028e-06 8.8369138e-06 -6.840997e-07 -198.17151 0 335579 -198.17151 -198.17151 4.819175e-09 4.0205038e-09 4.2769505e-09 6.1600705e-09 -198.17151 0 Loop time of 1.72096 on 1 procs for 104 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 = -198.171508417 -198.171508417 -198.171508417 Force two-norm initial, final = 2.61929e-07 3.26698e-11 Force max component initial, final = 1.876e-07 1.97677e-11 Final line search alpha, max atom move = 1 1.97677e-11 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 1.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Other | | 0.1466 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335579 -198.17151 -198.17151 3.2935552e-06 -4.9641009e-05 -1.2895935e-06 6.0811268e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335579 -198.17151 -198.17151 3.2935552e-06 -4.9641009e-05 -1.2895935e-06 6.0811268e-05 -198.17151 0 335600 -198.17151 -198.17151 1.7344703e-06 1.5951395e-06 1.8317734e-06 1.7764978e-06 -198.17151 0 335700 -198.17151 -198.17151 -4.7632514e-09 7.1796817e-08 7.875314e-08 -1.6483971e-07 -198.17151 0 335800 -198.17151 -198.17151 9.0744543e-09 2.6984713e-09 -2.1562198e-08 4.608709e-08 -198.17151 0 335819 -198.17151 -198.17151 -4.0879997e-10 -3.4229656e-08 -8.8711136e-09 4.187437e-08 -198.17151 0 Loop time of 3.91781 on 1 procs for 240 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 = -198.17150841 -198.17150841 -198.17150841 Force two-norm initial, final = 2.61016e-07 2.04969e-10 Force max component initial, final = 1.95144e-07 1.34375e-10 Final line search alpha, max atom move = 1 1.34375e-10 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6078 | 3.6078 | 3.6078 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072946 | 0.072946 | 0.072946 | 0.0 | 1.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.01 Other | | 0.2365 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335819 -198.17151 -198.17151 3.287306e-06 -4.9670812e-05 -1.3079194e-06 6.084065e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335819 -198.17151 -198.17151 3.287306e-06 -4.9670812e-05 -1.3079194e-06 6.084065e-05 -198.17151 0 335861 -198.17151 -198.17151 4.9538619e-08 5.7202357e-09 -1.2873332e-09 1.4418295e-07 -198.17151 0 Loop time of 0.707016 on 1 procs for 42 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 = -198.171508404 -198.171508404 -198.171508404 Force two-norm initial, final = 2.61146e-07 3.54116e-09 Force max component initial, final = 1.95238e-07 1.10749e-09 Final line search alpha, max atom move = 0.5 5.53746e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64126 | 0.64126 | 0.64126 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Other | | 0.04731 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335861 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335861 -198.17151 -198.17151 3.336237e-06 -4.9622415e-05 -1.3055659e-06 6.0936692e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335861 -198.17151 -198.17151 3.336237e-06 -4.9622415e-05 -1.3055659e-06 6.0936692e-05 -198.17151 0 335867 -198.17151 -198.17151 -4.9929476e-06 -1.0116648e-05 -2.7436243e-05 2.2574048e-05 -198.17151 0 Loop time of 0.116132 on 1 procs for 6 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508397 -198.171508398 -198.171508398 Force two-norm initial, final = 2.61259e-07 1.19698e-07 Force max component initial, final = 1.95546e-07 8.80431e-08 Final line search alpha, max atom move = 1 8.80431e-08 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098587 | 0.098587 | 0.098587 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.01 Other | | 0.01723 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 335867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335867 -198.17151 -198.17151 -1.7072647e-06 -5.9736306e-05 -2.8745807e-05 8.336032e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335867 -198.17151 -198.17151 -1.7072647e-06 -5.9736306e-05 -2.8745807e-05 8.336032e-05 -198.17151 0 335900 -198.17151 -198.17151 -4.2248579e-07 -4.4807383e-07 -1.3377706e-06 5.1838708e-07 -198.17151 0 336000 -198.17151 -198.17151 3.955705e-10 1.2907922e-10 5.3558395e-10 5.2204831e-10 -198.17151 0 336045 -198.17151 -198.17151 1.091645e-11 2.49071e-10 5.5519671e-11 -2.7184132e-10 -198.17151 0 Loop time of 2.94046 on 1 procs for 178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508391 -198.171508391 -198.171508391 Force two-norm initial, final = 3.48922e-07 1.57475e-12 Force max component initial, final = 2.67504e-07 8.72341e-13 Final line search alpha, max atom move = 1 8.72341e-13 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7036 | 2.7036 | 2.7036 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070114 | 0.070114 | 0.070114 | 0.0 | 2.38 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.01 Other | | 0.1663 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336045 -198.17151 -198.17151 3.2846927e-06 -4.9610963e-05 -1.3147079e-06 6.0779749e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336045 -198.17151 -198.17151 3.2846927e-06 -4.9610963e-05 -1.3147079e-06 6.0779749e-05 -198.17151 0 336100 -198.17151 -198.17151 6.8148373e-06 5.5196287e-06 5.3847044e-06 9.540179e-06 -198.17151 0 336114 -198.17151 -198.17151 -1.2499468e-07 -1.3420347e-07 -1.3829298e-07 -1.0248758e-07 -198.17151 0 Loop time of 1.14904 on 1 procs for 69 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508385 -198.171508385 -198.171508385 Force two-norm initial, final = 2.60884e-07 2.02672e-09 Force max component initial, final = 1.95043e-07 5.06782e-10 Final line search alpha, max atom move = 0.5 2.53391e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064594 | 0.064594 | 0.064594 | 0.0 | 5.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Other | | 0.05131 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336114 -198.17151 -198.17151 3.1586707e-06 -4.9736968e-05 -1.4582652e-06 6.0671245e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336114 -198.17151 -198.17151 3.1586707e-06 -4.9736968e-05 -1.4582652e-06 6.0671245e-05 -198.17151 0 336200 -198.17151 -198.17151 2.3889437e-08 8.6663587e-08 9.036581e-08 -1.0536108e-07 -198.17151 0 336290 -198.17151 -198.17151 -1.2216805e-09 -1.4359522e-09 -1.0099516e-09 -1.2191377e-09 -198.17151 0 Loop time of 2.901 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508378 -198.171508378 -198.171508378 Force two-norm initial, final = 2.60883e-07 7.9255e-12 Force max component initial, final = 1.94694e-07 4.60798e-12 Final line search alpha, max atom move = 1 4.60798e-12 Iterations, force evaluations = 176 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7667 | 2.7667 | 2.7667 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Other | | 0.1088 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336290 -198.17151 -198.17151 3.2814537e-06 -4.9595731e-05 -1.3261635e-06 6.0766256e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336290 -198.17151 -198.17151 3.2814537e-06 -4.9595731e-05 -1.3261635e-06 6.0766256e-05 -198.17151 0 336294 -198.17151 -198.17151 1.7718953e-08 -3.1344505e-08 9.4449346e-08 -9.9479837e-09 -198.17151 0 Loop time of 0.090024 on 1 procs for 4 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 = -198.171508372 -198.171508372 -198.171508372 Force two-norm initial, final = 2.60822e-07 2.71354e-08 Force max component initial, final = 1.94999e-07 1.15337e-08 Final line search alpha, max atom move = 1 1.15337e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068701 | 0.068701 | 0.068701 | 0.0 | 76.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.01 Other | | 0.02107 | | | 23.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336294 -198.17151 -198.17151 3.299356e-06 -4.9617226e-05 -1.2359601e-06 6.0751254e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336294 -198.17151 -198.17151 3.299356e-06 -4.9617226e-05 -1.2359601e-06 6.0751254e-05 -198.17151 0 336300 -198.17151 -198.17151 2.3772484e-05 2.8173371e-05 2.3185844e-05 1.9958238e-05 -198.17151 0 336317 -198.17151 -198.17151 -2.5905858e-07 -1.6787064e-06 -2.2205763e-05 2.3107293e-05 -198.17151 0 Loop time of 0.380652 on 1 procs for 23 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 = -198.171508365 -198.171508365 -198.171508365 Force two-norm initial, final = 2.62195e-07 1.03281e-07 Force max component initial, final = 1.94951e-07 7.41515e-08 Final line search alpha, max atom move = 1 7.41515e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35533 | 0.35533 | 0.35533 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Other | | 0.02406 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336317 -198.17151 -198.17151 3.0215675e-06 -5.1256075e-05 -2.3541485e-05 8.3862263e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336317 -198.17151 -198.17151 3.0215675e-06 -5.1256075e-05 -2.3541485e-05 8.3862263e-05 -198.17151 0 336400 -198.17151 -198.17151 -1.2265239e-08 -2.2941678e-08 -2.4662899e-09 -1.1387749e-08 -198.17151 0 336500 -198.17151 -198.17151 -3.551004e-09 4.0911489e-09 -4.3115995e-09 -1.0432561e-08 -198.17151 0 336556 -198.17151 -198.17151 2.3180409e-10 1.0952464e-10 2.7690966e-10 3.0897798e-10 -198.17151 0 Loop time of 3.90705 on 1 procs for 239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508359 -198.171508359 -198.171508359 Force two-norm initial, final = 3.31506e-07 1.81806e-12 Force max component initial, final = 2.69115e-07 9.91513e-13 Final line search alpha, max atom move = 1 9.91513e-13 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6261 | 3.6261 | 3.6261 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084977 | 0.084977 | 0.084977 | 0.0 | 2.17 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.01 Other | | 0.1954 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336556 -198.17151 -198.17151 3.2798372e-06 -4.9568836e-05 -1.3406199e-06 6.0748968e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336556 -198.17151 -198.17151 3.2798372e-06 -4.9568836e-05 -1.3406199e-06 6.0748968e-05 -198.17151 0 336600 -198.17151 -198.17151 1.4015246e-07 2.4524459e-07 2.610497e-07 -8.5836912e-08 -198.17151 0 336632 -198.17151 -198.17151 -9.5057551e-10 1.1597918e-07 -1.2024448e-07 1.4135789e-09 -198.17151 0 Loop time of 1.24807 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508353 -198.171508353 -198.171508353 Force two-norm initial, final = 2.60728e-07 1.71151e-09 Force max component initial, final = 1.94944e-07 5.79987e-10 Final line search alpha, max atom move = 0.5 2.89993e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1754 | 1.1754 | 1.1754 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02009 | 0.02009 | 0.02009 | 0.0 | 1.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Other | | 0.05235 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336632 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336632 -198.17151 -198.17151 3.2776565e-06 -4.9444494e-05 -1.4663866e-06 6.074385e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336632 -198.17151 -198.17151 3.2776565e-06 -4.9444494e-05 -1.4663866e-06 6.074385e-05 -198.17151 0 336700 -198.17151 -198.17151 5.5464154e-07 1.5271126e-06 2.5095028e-08 1.1171701e-07 -198.17151 0 336800 -198.17151 -198.17151 3.4895205e-10 1.9368469e-08 6.4304752e-09 -2.4752088e-08 -198.17151 0 336875 -198.17151 -198.17151 1.7388965e-10 -2.1288282e-10 8.1438293e-12 7.2640795e-10 -198.17151 0 Loop time of 3.9979 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508346 -198.171508346 -198.171508346 Force two-norm initial, final = 2.60438e-07 3.10313e-12 Force max component initial, final = 1.94927e-07 2.33105e-12 Final line search alpha, max atom move = 1 2.33105e-12 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7564 | 3.7564 | 3.7564 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05294 | 0.05294 | 0.05294 | 0.0 | 1.32 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.01 Other | | 0.188 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 336875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336875 -198.17151 -198.17151 3.2777816e-06 -4.9552203e-05 -1.3513379e-06 6.0736886e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336875 -198.17151 -198.17151 3.2777816e-06 -4.9552203e-05 -1.3513379e-06 6.0736886e-05 -198.17151 0 336900 -198.17151 -198.17151 2.145129e-06 -6.0579432e-07 -1.1784615e-07 7.1590274e-06 -198.17151 0 337000 -198.17151 -198.17151 -5.7063031e-09 -1.4882085e-08 -7.2840113e-09 5.047187e-09 -198.17151 0 337033 -198.17151 -198.17151 -7.530181e-10 -1.189238e-10 -1.2131408e-09 -9.2698969e-10 -198.17151 0 Loop time of 2.58433 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150834 -198.17150834 -198.17150834 Force two-norm initial, final = 2.60666e-07 5.66921e-12 Force max component initial, final = 1.94905e-07 3.89298e-12 Final line search alpha, max atom move = 1 3.89298e-12 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3968 | 2.3968 | 2.3968 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065301 | 0.065301 | 0.065301 | 0.0 | 2.53 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Other | | 0.1218 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337033 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337033 -198.17151 -198.17151 3.2758089e-06 -4.9543681e-05 -1.3578249e-06 6.0728933e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337033 -198.17151 -198.17151 3.2758089e-06 -4.9543681e-05 -1.3578249e-06 6.0728933e-05 -198.17151 0 337100 -198.17151 -198.17151 4.5730912e-09 -2.5742495e-07 2.2129139e-07 4.9852835e-08 -198.17151 0 337104 -198.17151 -198.17151 -3.0165192e-08 -4.5449365e-08 -3.65192e-08 -8.5270106e-09 -198.17151 0 Loop time of 1.15827 on 1 procs for 71 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 = -198.171508333 -198.171508333 -198.171508333 Force two-norm initial, final = 2.60631e-07 1.91661e-09 Force max component initial, final = 1.9488e-07 5.03355e-10 Final line search alpha, max atom move = 0.5 2.51677e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 2.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Other | | 0.03129 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337104 -198.17151 -198.17151 3.2453825e-06 -4.9580526e-05 -1.3983529e-06 6.0715027e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337104 -198.17151 -198.17151 3.2453825e-06 -4.9580526e-05 -1.3983529e-06 6.0715027e-05 -198.17151 0 337159 -198.17151 -198.17151 3.128892e-08 6.4469559e-06 -8.1159283e-06 1.7628392e-06 -198.17151 0 Loop time of 0.896255 on 1 procs for 55 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508327 -198.171508327 -198.171508327 Force two-norm initial, final = 2.60675e-07 3.38245e-08 Force max component initial, final = 1.94835e-07 2.60441e-08 Final line search alpha, max atom move = 1 2.60441e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84432 | 0.84432 | 0.84432 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002723 | 0.002723 | 0.002723 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Other | | 0.0491 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337159 -198.17151 -198.17151 3.3058454e-06 -4.307964e-05 -9.4830042e-06 6.248018e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337159 -198.17151 -198.17151 3.3058454e-06 -4.307964e-05 -9.4830042e-06 6.248018e-05 -198.17151 0 337200 -198.17151 -198.17151 1.4061305e-06 -2.316464e-06 -6.225531e-07 7.1574086e-06 -198.17151 0 337300 -198.17151 -198.17151 -5.4174894e-09 7.5356687e-10 -6.9728013e-09 -1.0033234e-08 -198.17151 0 337400 -198.17151 -198.17151 -7.227715e-11 -7.6523176e-11 4.7767762e-11 -1.8807604e-10 -198.17151 0 337401 -198.17151 -198.17151 1.8357739e-09 2.5163643e-09 1.5362625e-09 1.4546948e-09 -198.17151 0 Loop time of 3.90997 on 1 procs for 242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508321 -198.171508321 -198.171508321 Force two-norm initial, final = 2.54739e-07 1.07345e-11 Force max component initial, final = 2.00499e-07 8.07503e-12 Final line search alpha, max atom move = 1 8.07503e-12 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6247 | 3.6247 | 3.6247 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 0.82 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Other | | 0.2526 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337401 -198.17151 -198.17151 3.275381e-06 -4.9515659e-05 -1.3707541e-06 6.0712556e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337401 -198.17151 -198.17151 3.275381e-06 -4.9515659e-05 -1.3707541e-06 6.0712556e-05 -198.17151 0 337500 -198.17151 -198.17151 -4.8382209e-09 -4.8798812e-09 2.1029849e-09 -1.1737766e-08 -198.17151 0 337563 -198.17151 -198.17151 -3.4320089e-09 3.4834131e-09 -1.0397817e-08 -3.3816227e-09 -198.17151 0 Loop time of 2.61201 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508314 -198.171508314 -198.171508314 Force two-norm initial, final = 2.60537e-07 4.01265e-11 Force max component initial, final = 1.94827e-07 3.33667e-11 Final line search alpha, max atom move = 1 3.33667e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4448 | 2.4448 | 2.4448 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Other | | 0.159 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337563 -198.17151 -198.17151 3.2690852e-06 -4.9506231e-05 -1.3879228e-06 6.0701409e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337563 -198.17151 -198.17151 3.2690852e-06 -4.9506231e-05 -1.3879228e-06 6.0701409e-05 -198.17151 0 337599 -198.17151 -198.17151 -1.2966614e-08 5.2331799e-08 -3.4873243e-08 -5.6358399e-08 -198.17151 0 Loop time of 0.59111 on 1 procs for 36 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508308 -198.171508308 -198.171508308 Force two-norm initial, final = 2.60491e-07 3.4647e-09 Force max component initial, final = 1.94791e-07 1.4389e-09 Final line search alpha, max atom move = 0.5 7.1945e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54292 | 0.54292 | 0.54292 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Other | | 0.04629 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337599 -198.17151 -198.17151 3.2585121e-06 -4.944898e-05 -1.4176426e-06 6.0642159e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337599 -198.17151 -198.17151 3.2585121e-06 -4.944898e-05 -1.4176426e-06 6.0642159e-05 -198.17151 0 337600 -198.17151 -198.17151 -3.0016696e-06 -3.0828404e-06 3.9245579e-06 -9.8467262e-06 -198.17151 0 337608 -198.17151 -198.17151 -2.1118017e-08 8.3233644e-07 -1.1526185e-06 2.5692801e-07 -198.17151 0 Loop time of 0.140718 on 1 procs for 9 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 = -198.171508301 -198.171508301 -198.171508301 Force two-norm initial, final = 2.60263e-07 1.4618e-08 Force max component initial, final = 1.94601e-07 5.72615e-09 Final line search alpha, max atom move = 1 5.72615e-09 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13878 | 0.13878 | 0.13878 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.01 Other | | 0.001446 | | | 1.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337608 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337608 -198.17151 -198.17151 3.2494002e-06 -4.8660484e-05 -2.5405373e-06 6.0949222e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337608 -198.17151 -198.17151 3.2494002e-06 -4.8660484e-05 -2.5405373e-06 6.0949222e-05 -198.17151 0 337699 -198.17151 -198.17151 -1.698149e-09 -3.0675175e-09 -1.2739288e-08 1.0712359e-08 -198.17151 0 Loop time of 1.50903 on 1 procs for 91 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508295 -198.171508295 -198.171508295 Force two-norm initial, final = 2.59898e-07 5.74123e-11 Force max component initial, final = 1.95587e-07 4.08805e-11 Final line search alpha, max atom move = 1 4.08805e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024886 | 0.024886 | 0.024886 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Other | | 0.09141 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337699 -198.17151 -198.17151 3.2677731e-06 -4.9487467e-05 -1.4059004e-06 6.0696687e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337699 -198.17151 -198.17151 3.2677731e-06 -4.9487467e-05 -1.4059004e-06 6.0696687e-05 -198.17151 0 337700 -198.17151 -198.17151 -3.0084003e-06 -3.1059821e-06 3.9208382e-06 -9.8400569e-06 -198.17151 0 337800 -198.17151 -198.17151 8.8833065e-08 3.1627968e-07 -8.6133192e-08 3.635271e-08 -198.17151 0 337891 -198.17151 -198.17151 -6.2002823e-09 -1.9207253e-08 8.1799238e-10 -2.1158671e-10 -198.17151 0 Loop time of 3.13013 on 1 procs for 192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508289 -198.171508289 -198.171508289 Force two-norm initial, final = 2.60445e-07 6.75439e-11 Force max component initial, final = 1.94776e-07 6.16362e-11 Final line search alpha, max atom move = 1 6.16362e-11 Iterations, force evaluations = 192 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9321 | 2.9321 | 2.9321 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095181 | 0.0095181 | 0.0095181 | 0.0 | 0.30 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Other | | 0.188 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 337891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337891 -198.17151 -198.17151 3.2623136e-06 -4.9495068e-05 -1.3975674e-06 6.0679576e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337891 -198.17151 -198.17151 3.2623136e-06 -4.9495068e-05 -1.3975674e-06 6.0679576e-05 -198.17151 0 337900 -198.17151 -198.17151 -1.0201629e-07 -8.2339863e-06 3.1165353e-06 4.8114022e-06 -198.17151 0 338000 -198.17151 -198.17151 -2.3786729e-09 2.0095111e-09 -4.9222661e-09 -4.2232636e-09 -198.17151 0 338094 -198.17151 -198.17151 -1.1293566e-10 -5.4208398e-10 8.0218638e-10 -5.9890939e-10 -198.17151 0 Loop time of 3.31567 on 1 procs for 203 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 = -198.171508282 -198.171508282 -198.171508282 Force two-norm initial, final = 2.60418e-07 5.1751e-12 Force max component initial, final = 1.94721e-07 2.57422e-12 Final line search alpha, max atom move = 1 2.57422e-12 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0047 | 3.0047 | 3.0047 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091741 | 0.091741 | 0.091741 | 0.0 | 2.77 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.01 Other | | 0.2188 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338094 -198.17151 -198.17151 3.2673564e-06 -4.9468001e-05 -1.4028018e-06 6.0672872e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338094 -198.17151 -198.17151 3.2673564e-06 -4.9468001e-05 -1.4028018e-06 6.0672872e-05 -198.17151 0 338100 -198.17151 -198.17151 -1.6352841e-05 -3.7944788e-05 -2.8855437e-05 1.7741701e-05 -198.17151 0 338200 -198.17151 -198.17151 1.7646299e-08 7.7716739e-08 3.0403057e-08 -5.51809e-08 -198.17151 0 338297 -198.17151 -198.17151 1.1050843e-10 3.3936132e-10 -1.0716933e-10 9.9333298e-11 -198.17151 0 Loop time of 3.36813 on 1 procs for 203 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508276 -198.171508276 -198.171508276 Force two-norm initial, final = 2.60349e-07 1.43323e-12 Force max component initial, final = 1.947e-07 1.08901e-12 Final line search alpha, max atom move = 1 1.08901e-12 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1098 | 3.1098 | 3.1098 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050968 | 0.050968 | 0.050968 | 0.0 | 1.51 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.01 Other | | 0.2069 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338297 -198.17151 -198.17151 3.2665417e-06 -4.9458685e-05 -1.4089777e-06 6.0667288e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338297 -198.17151 -198.17151 3.2665417e-06 -4.9458685e-05 -1.4089777e-06 6.0667288e-05 -198.17151 0 338300 -198.17151 -198.17151 -3.8887647e-05 2.1168517e-06 -0.00011169974 -7.0800511e-06 -198.17151 0 338400 -198.17151 -198.17151 -8.4714759e-09 -1.2762238e-08 -3.8154427e-09 -8.8367468e-09 -198.17151 0 338422 -198.17151 -198.17151 1.7844802e-10 -8.3601828e-10 3.1386637e-10 1.057496e-09 -198.17151 0 Loop time of 2.05216 on 1 procs for 125 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508269 -198.171508269 -198.171508269 Force two-norm initial, final = 2.60317e-07 8.46102e-12 Force max component initial, final = 1.94682e-07 3.39351e-12 Final line search alpha, max atom move = 1 3.39351e-12 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8633 | 1.8633 | 1.8633 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067344 | 0.067344 | 0.067344 | 0.0 | 3.28 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Other | | 0.1212 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338422 -198.17151 -198.17151 3.2656191e-06 -4.9451346e-05 -1.4137949e-06 6.0661998e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338422 -198.17151 -198.17151 3.2656191e-06 -4.9451346e-05 -1.4137949e-06 6.0661998e-05 -198.17151 0 338495 -198.17151 -198.17151 1.3993935e-07 2.6669063e-07 3.0400456e-07 -1.5087716e-07 -198.17151 0 Loop time of 1.21726 on 1 procs for 73 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 = -198.171508263 -198.171508263 -198.171508263 Force two-norm initial, final = 2.60291e-07 1.73025e-09 Force max component initial, final = 1.94665e-07 9.75553e-10 Final line search alpha, max atom move = 1 9.75553e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023993 | 0.023993 | 0.023993 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Other | | 0.08884 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338495 -198.17151 -198.17151 3.4043555e-06 -4.9175364e-05 -1.1153264e-06 6.0503757e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338495 -198.17151 -198.17151 3.4043555e-06 -4.9175364e-05 -1.1153264e-06 6.0503757e-05 -198.17151 0 338500 -198.17151 -198.17151 4.3658711e-07 1.6607237e-07 5.4387488e-07 5.9981408e-07 -198.17151 0 338600 -198.17151 -198.17151 -8.6153611e-07 -1.0928834e-06 -1.1308958e-06 -3.6082911e-07 -198.17151 0 338700 -198.17151 -198.17151 1.3463843e-07 1.2435083e-07 1.384279e-07 1.4113656e-07 -198.17151 0 338800 -198.17151 -198.17151 -1.6609339e-07 -1.8831017e-07 -1.9234044e-07 -1.1762957e-07 -198.17151 0 338900 -198.17151 -198.17151 1.1565202e-09 2.21758e-09 4.7625049e-13 1.2515043e-09 -198.17151 0 338926 -198.17151 -198.17151 -1.0027929e-09 -1.4590023e-09 -9.0066806e-10 -6.4870824e-10 -198.17151 0 Loop time of 7.07979 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508257 -198.171508257 -198.171508257 Force two-norm initial, final = 2.59379e-07 8.17756e-12 Force max component initial, final = 1.94157e-07 4.68195e-12 Final line search alpha, max atom move = 1 4.68195e-12 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4942 | 6.4942 | 6.4942 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098991 | 0.098991 | 0.098991 | 0.0 | 1.40 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.017183 | 0.017183 | 0.017183 | 0.0 | 0.24 Other | | 0.4693 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338926 -198.17151 -198.17151 3.2623996e-06 -4.9435068e-05 -1.4254706e-06 6.0647737e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338926 -198.17151 -198.17151 3.2623996e-06 -4.9435068e-05 -1.4254706e-06 6.0647737e-05 -198.17151 0 338965 -198.17151 -198.17151 -3.8153857e-07 -1.8280542e-07 -2.758277e-07 -6.859826e-07 -198.17151 0 Loop time of 0.635129 on 1 procs for 39 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150825 -198.17150825 -198.17150825 Force two-norm initial, final = 2.60224e-07 4.45334e-09 Force max component initial, final = 1.94619e-07 2.20132e-09 Final line search alpha, max atom move = 1 2.20132e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5906 | 0.5906 | 0.5906 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Other | | 0.04259 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338965 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338965 -198.17151 -198.17151 2.8808557e-06 -4.9607916e-05 -1.7056557e-06 5.9956139e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338965 -198.17151 -198.17151 2.8808557e-06 -4.9607916e-05 -1.7056557e-06 5.9956139e-05 -198.17151 0 338969 -198.17151 -198.17151 2.1619032e-08 -2.9503885e-08 9.8990854e-08 -4.629873e-09 -198.17151 0 Loop time of 0.069396 on 1 procs for 4 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 = -198.171508244 -198.171508244 -198.171508244 Force two-norm initial, final = 2.58954e-07 2.72327e-08 Force max component initial, final = 1.924e-07 1.15315e-08 Final line search alpha, max atom move = 1 1.15315e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068536 | 0.068536 | 0.068536 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.01 Other | | 0.0006382 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 338969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338969 -198.17151 -198.17151 3.2829918e-06 -4.9446227e-05 -1.3360342e-06 6.0631237e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338969 -198.17151 -198.17151 3.2829918e-06 -4.9446227e-05 -1.3360342e-06 6.0631237e-05 -198.17151 0 339000 -198.17151 -198.17151 1.9762837e-06 1.9820482e-06 1.9838863e-06 1.9629166e-06 -198.17151 0 339100 -198.17151 -198.17151 4.4812635e-09 5.4800838e-09 3.862924e-09 4.1007826e-09 -198.17151 0 339200 -198.17151 -198.17151 -4.7206249e-10 -4.5320667e-10 -5.9102794e-10 -3.7195285e-10 -198.17151 0 339250 -198.17151 -198.17151 -1.3359107e-10 6.5420617e-10 -4.0628816e-10 -6.4869121e-10 -198.17151 0 Loop time of 4.57656 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508238 -198.171508238 -198.171508238 Force two-norm initial, final = 2.61573e-07 3.32046e-12 Force max component initial, final = 1.94566e-07 2.09935e-12 Final line search alpha, max atom move = 1 2.09935e-12 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1694 | 4.1694 | 4.1694 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 2.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.01 Other | | 0.295 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339250 -198.17151 -198.17151 3.2602151e-06 -4.9407614e-05 -1.4406793e-06 6.0628938e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339250 -198.17151 -198.17151 3.2602151e-06 -4.9407614e-05 -1.4406793e-06 6.0628938e-05 -198.17151 0 339300 -198.17151 -198.17151 -1.3205588e-07 -1.0639369e-06 -8.3779095e-07 1.5055602e-06 -198.17151 0 339400 -198.17151 -198.17151 1.4292154e-08 -4.9923184e-08 8.4126963e-09 8.4386949e-08 -198.17151 0 339460 -198.17151 -198.17151 -2.2320773e-09 -1.0797303e-09 -1.1939048e-09 -4.4225967e-09 -198.17151 0 Loop time of 3.42338 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508231 -198.171508231 -198.171508231 Force two-norm initial, final = 2.60126e-07 1.86573e-11 Force max component initial, final = 1.94559e-07 1.41921e-11 Final line search alpha, max atom move = 1 1.41921e-11 Iterations, force evaluations = 210 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1485 | 3.1485 | 3.1485 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 3.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.01 Other | | 0.1664 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339460 -198.17151 -198.17151 3.2571044e-06 -4.9400881e-05 -1.446702e-06 6.0618896e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339460 -198.17151 -198.17151 3.2571044e-06 -4.9400881e-05 -1.446702e-06 6.0618896e-05 -198.17151 0 339500 -198.17151 -198.17151 -8.7917015e-06 -6.6450159e-06 -1.1292209e-05 -8.4378801e-06 -198.17151 0 339525 -198.17151 -198.17151 4.9086944e-09 -2.8082759e-07 -2.63023e-07 5.5857667e-07 -198.17151 0 Loop time of 1.08047 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508225 -198.171508225 -198.171508225 Force two-norm initial, final = 2.6009e-07 3.36094e-09 Force max component initial, final = 1.94526e-07 1.79248e-09 Final line search alpha, max atom move = 1 1.79248e-09 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032885 | 0.0032885 | 0.0032885 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Other | | 0.05092 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339525 -198.17151 -198.17151 3.2632321e-06 -4.9672161e-05 -1.7137701e-06 6.1175627e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339525 -198.17151 -198.17151 3.2632321e-06 -4.9672161e-05 -1.7137701e-06 6.1175627e-05 -198.17151 0 339600 -198.17151 -198.17151 -3.8574654e-07 -1.2195512e-06 6.2685716e-07 -5.6454559e-07 -198.17151 0 339677 -198.17151 -198.17151 1.8000446e-09 2.1542202e-09 2.2115948e-09 1.0343188e-09 -198.17151 0 Loop time of 2.4956 on 1 procs for 152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508218 -198.171508218 -198.171508218 Force two-norm initial, final = 2.61964e-07 1.56882e-11 Force max component initial, final = 1.96313e-07 7.09702e-12 Final line search alpha, max atom move = 1 7.09702e-12 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.305 | 2.305 | 2.305 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028111 | 0.028111 | 0.028111 | 0.0 | 1.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Other | | 0.1622 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339677 -198.17151 -198.17151 3.259138e-06 -4.9380723e-05 -1.453743e-06 6.061188e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339677 -198.17151 -198.17151 3.259138e-06 -4.9380723e-05 -1.453743e-06 6.061188e-05 -198.17151 0 339700 -198.17151 -198.17151 -1.7238727e-06 7.058223e-06 6.2617541e-06 -1.8491595e-05 -198.17151 0 339800 -198.17151 -198.17151 1.0479743e-09 1.7840927e-09 3.2454071e-09 -1.8855769e-09 -198.17151 0 339811 -198.17151 -198.17151 -1.0118704e-09 -4.5930049e-10 -1.0645847e-10 -2.4698523e-09 -198.17151 0 Loop time of 2.21304 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508212 -198.171508212 -198.171508212 Force two-norm initial, final = 2.60032e-07 1.40924e-11 Force max component initial, final = 1.94504e-07 7.92577e-12 Final line search alpha, max atom move = 1 7.92577e-12 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063725 | 0.063725 | 0.063725 | 0.0 | 2.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Other | | 0.1023 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339811 -198.17151 -198.17151 3.2552964e-06 -4.9374878e-05 -1.4612581e-06 6.0602026e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339811 -198.17151 -198.17151 3.2552964e-06 -4.9374878e-05 -1.4612581e-06 6.0602026e-05 -198.17151 0 339853 -198.17151 -198.17151 4.2521049e-08 5.1803539e-07 -5.7250458e-07 1.8203234e-07 -198.17151 0 Loop time of 0.684341 on 1 procs for 42 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508206 -198.171508206 -198.171508206 Force two-norm initial, final = 2.59998e-07 5.08479e-09 Force max component initial, final = 1.94472e-07 1.83717e-09 Final line search alpha, max atom move = 1 1.83717e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63506 | 0.63506 | 0.63506 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Other | | 0.04712 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339853 -198.17151 -198.17151 3.2978086e-06 -4.8847914e-05 -2.0389307e-06 6.0780271e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339853 -198.17151 -198.17151 3.2978086e-06 -4.8847914e-05 -2.0389307e-06 6.0780271e-05 -198.17151 0 339859 -198.17151 -198.17151 -3.1521395e-05 -4.7065579e-05 -3.6882039e-06 -4.3810402e-05 -198.17151 0 Loop time of 0.095434 on 1 procs for 6 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 = -198.171508199 -198.171508199 -198.171508199 Force two-norm initial, final = 2.59478e-07 2.07129e-07 Force max component initial, final = 1.95044e-07 1.51034e-07 Final line search alpha, max atom move = 1 1.51034e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0942 | 0.0942 | 0.0942 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.01 Other | | 0.0009222 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 339859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339859 -198.17151 -198.17151 -2.8267115e-05 -9.6423095e-05 -5.1598152e-06 1.6781566e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339859 -198.17151 -198.17151 -2.8267115e-05 -9.6423095e-05 -5.1598152e-06 1.6781566e-05 -198.17151 0 339900 -198.17151 -198.17151 -1.2367366e-07 -9.7504824e-08 -1.3846188e-07 -1.3505427e-07 -198.17151 0 340000 -198.17151 -198.17151 4.2565222e-09 -1.3671317e-09 3.1370808e-08 -1.723411e-08 -198.17151 0 340072 -198.17151 -198.17151 -1.064702e-09 -1.6370107e-09 -1.8066284e-09 2.4953316e-10 -198.17151 0 Loop time of 3.43895 on 1 procs for 213 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508193 -198.171508193 -198.171508193 Force two-norm initial, final = 3.22122e-07 8.97927e-12 Force max component initial, final = 3.09422e-07 5.79748e-12 Final line search alpha, max atom move = 1 5.79748e-12 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1143 | 3.1143 | 3.1143 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 3.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Other | | 0.2159 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 340072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340072 -198.17151 -198.17151 3.2522174e-06 -4.9350714e-05 -1.4786597e-06 6.0586026e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340072 -198.17151 -198.17151 3.2522174e-06 -4.9350714e-05 -1.4786597e-06 6.0586026e-05 -198.17151 0 340100 -198.17151 -198.17151 3.6921355e-07 3.4205952e-07 3.842979e-07 3.8128324e-07 -198.17151 0 340200 -198.17151 -198.17151 -2.1599348e-09 7.1900098e-09 -2.7878224e-08 1.4208409e-08 -198.17151 0 340300 -198.17151 -198.17151 -6.6573596e-10 -2.2719493e-09 -5.5127346e-09 5.787476e-09 -198.17151 0 340308 -198.17151 -198.17151 2.3695382e-09 3.8720096e-09 8.9385568e-10 2.3427493e-09 -198.17151 0 Loop time of 3.87687 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508187 -198.171508187 -198.171508187 Force two-norm initial, final = 2.59913e-07 1.48417e-11 Force max component initial, final = 1.94421e-07 1.24253e-11 Final line search alpha, max atom move = 1 1.24253e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6043 | 3.6043 | 3.6043 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032079 | 0.032079 | 0.032079 | 0.0 | 0.83 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.01 Other | | 0.2399 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 340308 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340308 -198.17151 -198.17151 3.2546351e-06 -4.9336767e-05 -1.4811415e-06 6.0581813e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340308 -198.17151 -198.17151 3.2546351e-06 -4.9336767e-05 -1.4811415e-06 6.0581813e-05 -198.17151 0 340400 -198.17151 -198.17151 -2.3575638e-07 3.7777046e-06 -1.5571398e-06 -2.9278339e-06 -198.17151 0 340500 -198.17151 -198.17151 -1.753239e-09 -2.1727021e-09 -1.7008781e-09 -1.3861369e-09 -198.17151 0 340589 -198.17151 -198.17151 -5.6937889e-10 8.5437808e-10 -1.3080493e-09 -1.2544655e-09 -198.17151 0 Loop time of 4.62027 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150818 -198.17150818 -198.17150818 Force two-norm initial, final = 2.59875e-07 6.7555e-12 Force max component initial, final = 1.94407e-07 4.19754e-12 Final line search alpha, max atom move = 1 4.19754e-12 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2074 | 4.2074 | 4.2074 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 2.42 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.01 Other | | 0.3003 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 340589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340589 -198.17151 -198.17151 3.2506719e-06 -4.9331316e-05 -1.4886276e-06 6.0571959e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340589 -198.17151 -198.17151 3.2506719e-06 -4.9331316e-05 -1.4886276e-06 6.0571959e-05 -198.17151 0 340600 -198.17151 -198.17151 2.8797421e-05 2.4604012e-05 3.3340255e-05 2.8447994e-05 -198.17151 0 340700 -198.17151 -198.17151 1.0551855e-08 5.5592307e-08 -2.1138273e-08 -2.7984698e-09 -198.17151 0 340712 -198.17151 -198.17151 -2.6075438e-09 8.3720679e-09 -3.5398867e-09 -1.2654813e-08 -198.17151 0 Loop time of 2.0486 on 1 procs for 123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508174 -198.171508174 -198.171508174 Force two-norm initial, final = 2.59841e-07 6.59231e-11 Force max component initial, final = 1.94376e-07 4.06094e-11 Final line search alpha, max atom move = 1 4.06094e-11 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8845 | 1.8845 | 1.8845 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 1.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Other | | 0.1373 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 340712 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340712 -198.17151 -198.17151 3.2476367e-06 -4.9315274e-05 -1.4960775e-06 6.0554261e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340712 -198.17151 -198.17151 3.2476367e-06 -4.9315274e-05 -1.4960775e-06 6.0554261e-05 -198.17151 0 340800 -198.17151 -198.17151 -3.2785392e-09 -1.9832209e-08 2.1122854e-08 -1.1126263e-08 -198.17151 0 340900 -198.17151 -198.17151 -6.221683e-09 -1.1327839e-10 -3.1815332e-08 1.3263562e-08 -198.17151 0 341000 -198.17151 -198.17151 1.0240322e-09 6.3706939e-09 1.7859085e-09 -5.0845059e-09 -198.17151 0 341006 -198.17151 -198.17151 8.5028949e-10 -2.648001e-10 -8.5991756e-10 3.6755861e-09 -198.17151 0 Loop time of 4.84201 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 = -198.171508168 -198.171508168 -198.171508168 Force two-norm initial, final = 2.59766e-07 1.28879e-11 Force max component initial, final = 1.94319e-07 1.1795e-11 Final line search alpha, max atom move = 1 1.1795e-11 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3576 | 4.3576 | 4.3576 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 2.99 Output | 0.020477 | 0.020477 | 0.020477 | 0.0 | 0.42 Modify | 0.021 | 0.021 | 0.021 | 0.0 | 0.43 Other | | 0.2979 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 341006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341006 -198.17151 -198.17151 3.2500823e-06 -4.9315497e-05 -1.4986236e-06 6.0564367e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341006 -198.17151 -198.17151 3.2500823e-06 -4.9315497e-05 -1.4986236e-06 6.0564367e-05 -198.17151 0 341100 -198.17151 -198.17151 3.978783e-06 1.6859041e-06 4.4305975e-06 5.8198474e-06 -198.17151 0 341200 -198.17151 -198.17151 -9.0080606e-08 1.3892805e-08 -3.6766121e-08 -2.473685e-07 -198.17151 0 341300 -198.17151 -198.17151 1.7518442e-08 2.1613286e-08 -6.5351984e-09 3.7477237e-08 -198.17151 0 341400 -198.17151 -198.17151 4.1148277e-09 5.8446155e-09 -3.5998288e-09 1.0099696e-08 -198.17151 0 341500 -198.17151 -198.17151 8.743598e-10 -5.9995437e-09 4.402565e-09 4.2200581e-09 -198.17151 0 341594 -198.17151 -198.17151 4.5562113e-09 3.0053528e-09 2.5162989e-09 8.1469822e-09 -198.17151 0 Loop time of 9.56784 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508161 -198.171508161 -198.171508161 Force two-norm initial, final = 2.59792e-07 3.09244e-11 Force max component initial, final = 1.94352e-07 2.61437e-11 Final line search alpha, max atom move = 1 2.61437e-11 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9262 | 8.9262 | 8.9262 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 1.37 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.5093 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 341594 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341594 -198.17151 -198.17151 3.2527624e-06 -4.9303774e-05 -1.5005048e-06 6.0562566e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341594 -198.17151 -198.17151 3.2527624e-06 -4.9303774e-05 -1.5005048e-06 6.0562566e-05 -198.17151 0 341600 -198.17151 -198.17151 -3.192107e-05 -4.075642e-05 -3.4446481e-05 -2.056031e-05 -198.17151 0 341695 -198.17151 -198.17151 3.7687428e-07 -4.3340858e-07 -2.9119396e-07 1.8552254e-06 -198.17151 0 Loop time of 1.64895 on 1 procs for 101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508155 -198.171508155 -198.171508155 Force two-norm initial, final = 2.59765e-07 6.69328e-09 Force max component initial, final = 1.94346e-07 5.95343e-09 Final line search alpha, max atom move = 1 5.95343e-09 Iterations, force evaluations = 101 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049977 | 0.0049977 | 0.0049977 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Other | | 0.1297 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 341695 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341695 -198.17151 -198.17151 3.6240465e-06 -4.9731742e-05 -1.7994129e-06 6.2403294e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341695 -198.17151 -198.17151 3.6240465e-06 -4.9731742e-05 -1.7994129e-06 6.2403294e-05 -198.17151 0 341700 -198.17151 -198.17151 -3.808067e-07 -5.4819984e-07 -5.2572842e-07 -6.8491854e-08 -198.17151 0 341797 -198.17151 -198.17151 -3.4270596e-09 -6.2810088e-09 1.1047869e-08 -1.5048039e-08 -198.17151 0 Loop time of 1.66811 on 1 procs for 102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508149 -198.171508149 -198.171508149 Force two-norm initial, final = 2.6507e-07 7.35019e-11 Force max component initial, final = 2.00253e-07 4.82893e-11 Final line search alpha, max atom move = 1 4.82893e-11 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 2.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Other | | 0.0726 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 341797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341797 -198.17151 -198.17151 3.2427593e-06 -4.9296098e-05 -1.5024271e-06 6.0526803e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341797 -198.17151 -198.17151 3.2427593e-06 -4.9296098e-05 -1.5024271e-06 6.0526803e-05 -198.17151 0 341800 -198.17151 -198.17151 -3.9083671e-05 2.1215768e-06 -0.00011210551 -7.2670775e-06 -198.17151 0 341900 -198.17151 -198.17151 -1.7284373e-09 -2.7075427e-08 -3.8940188e-08 6.0830304e-08 -198.17151 0 342000 -198.17151 -198.17151 6.6822771e-11 1.6338281e-10 -1.5675885e-10 1.9384436e-10 -198.17151 0 342058 -198.17151 -198.17151 1.0915589e-09 1.3074246e-09 1.1292656e-09 8.3798659e-10 -198.17151 0 Loop time of 4.30072 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508142 -198.171508142 -198.171508142 Force two-norm initial, final = 2.59662e-07 6.38965e-12 Force max component initial, final = 1.94231e-07 4.19554e-12 Final line search alpha, max atom move = 1 4.19554e-12 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9823 | 3.9823 | 3.9823 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 1.63 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.01 Other | | 0.2478 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342058 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342058 -198.17151 -198.17151 3.2462874e-06 -4.928008e-05 -1.5175377e-06 6.053648e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342058 -198.17151 -198.17151 3.2462874e-06 -4.928008e-05 -1.5175377e-06 6.053648e-05 -198.17151 0 342100 -198.17151 -198.17151 -2.2764938e-08 3.5193852e-06 -9.0981837e-07 -2.6778616e-06 -198.17151 0 342132 -198.17151 -198.17151 1.14058e-08 1.929159e-08 1.4021225e-08 9.0458517e-10 -198.17151 0 Loop time of 1.24668 on 1 procs for 74 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 = -198.171508136 -198.171508136 -198.171508136 Force two-norm initial, final = 2.59656e-07 1.46637e-09 Force max component initial, final = 1.94262e-07 5.24246e-10 Final line search alpha, max atom move = 0.5 2.62123e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036614 | 0.0036614 | 0.0036614 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Other | | 0.07277 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342132 -198.17151 -198.17151 3.255562e-06 -4.9253687e-05 -1.5098743e-06 6.0530248e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342132 -198.17151 -198.17151 3.255562e-06 -4.9253687e-05 -1.5098743e-06 6.0530248e-05 -198.17151 0 342164 -198.17151 -198.17151 3.7767369e-07 2.3542484e-07 5.4031825e-07 3.5727798e-07 -198.17151 0 Loop time of 0.518935 on 1 procs for 32 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150813 -198.17150813 -198.17150813 Force two-norm initial, final = 2.59565e-07 4.26803e-09 Force max component initial, final = 1.94242e-07 1.73389e-09 Final line search alpha, max atom move = 1 1.73389e-09 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49193 | 0.49193 | 0.49193 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Other | | 0.02535 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342164 -198.17151 -198.17151 3.6208328e-06 -4.9029012e-05 -9.8882473e-07 6.0880335e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342164 -198.17151 -198.17151 3.6208328e-06 -4.9029012e-05 -9.8882473e-07 6.0880335e-05 -198.17151 0 342200 -198.17151 -198.17151 -3.662463e-07 5.3527116e-06 3.6887675e-06 -1.0140218e-05 -198.17151 0 342300 -198.17151 -198.17151 -5.3936039e-08 -1.2746187e-08 -7.2141461e-08 -7.6920469e-08 -198.17151 0 342340 -198.17151 -198.17151 -1.2004905e-08 -2.6965584e-08 -8.8038952e-09 -2.452361e-10 -198.17151 0 Loop time of 2.8981 on 1 procs for 176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508123 -198.171508123 -198.171508123 Force two-norm initial, final = 2.59997e-07 9.24905e-11 Force max component initial, final = 1.95365e-07 8.65328e-11 Final line search alpha, max atom move = 1 8.65328e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6867 | 2.6867 | 2.6867 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049519 | 0.049519 | 0.049519 | 0.0 | 1.71 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.72 Other | | 0.1411 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342340 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342340 -198.17151 -198.17151 3.2301384e-06 -4.928297e-05 -1.5431983e-06 6.0516583e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342340 -198.17151 -198.17151 3.2301384e-06 -4.928297e-05 -1.5431983e-06 6.0516583e-05 -198.17151 0 342400 -198.17151 -198.17151 4.480722e-08 -8.2895044e-07 1.2754847e-06 -3.1211257e-07 -198.17151 0 342413 -198.17151 -198.17151 1.9818919e-06 1.9525006e-06 1.8030155e-06 2.1901595e-06 -198.17151 0 Loop time of 1.19757 on 1 procs for 73 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508117 -198.171508117 -198.171508117 Force two-norm initial, final = 2.59615e-07 1.11242e-08 Force max component initial, final = 1.94198e-07 7.02824e-09 Final line search alpha, max atom move = 1 7.02824e-09 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064789 | 0.064789 | 0.064789 | 0.0 | 5.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Other | | 0.06848 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342413 -198.17151 -198.17151 5.2230251e-06 -4.7295036e-05 2.6342063e-07 6.2700691e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342413 -198.17151 -198.17151 5.2230251e-06 -4.7295036e-05 2.6342063e-07 6.2700691e-05 -198.17151 0 342489 -198.17151 -198.17151 2.1444667e-07 1.8520615e-07 2.45659e-07 2.1247486e-07 -198.17151 0 Loop time of 1.24625 on 1 procs for 76 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508111 -198.171508111 -198.171508111 Force two-norm initial, final = 2.6096e-07 1.74328e-09 Force max component initial, final = 2.01207e-07 7.88322e-10 Final line search alpha, max atom move = 1 7.88322e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024054 | 0.024054 | 0.024054 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Other | | 0.07282 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342489 -198.17151 -198.17151 3.4545244e-06 -4.9053911e-05 -1.2992049e-06 6.0716689e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342489 -198.17151 -198.17151 3.4545244e-06 -4.9053911e-05 -1.2992049e-06 6.0716689e-05 -198.17151 0 342500 -198.17151 -198.17151 -1.8412367e-05 -1.6577401e-05 -1.7847285e-05 -2.0812416e-05 -198.17151 0 342600 -198.17151 -198.17151 4.2522432e-09 9.6345324e-09 1.4230286e-08 -1.1108088e-08 -198.17151 0 342607 -198.17151 -198.17151 -1.8485729e-09 -1.5694776e-09 -2.3486604e-09 -1.6275807e-09 -198.17151 0 Loop time of 1.95463 on 1 procs for 118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508104 -198.171508104 -198.171508104 Force two-norm initial, final = 2.5969e-07 1.5365e-11 Force max component initial, final = 1.9484e-07 7.53687e-12 Final line search alpha, max atom move = 1 7.53687e-12 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8081 | 1.8081 | 1.8081 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057538 | 0.0057538 | 0.0057538 | 0.0 | 0.29 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Other | | 0.1405 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342607 -198.17151 -198.17151 3.2372632e-06 -4.9232192e-05 -1.5523934e-06 6.0496375e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342607 -198.17151 -198.17151 3.2372632e-06 -4.9232192e-05 -1.5523934e-06 6.0496375e-05 -198.17151 0 342700 -198.17151 -198.17151 -2.1218395e-09 -3.1177134e-09 -2.2994266e-09 -9.4837852e-10 -198.17151 0 342748 -198.17151 -198.17151 1.4389524e-09 1.7541634e-11 5.4973205e-09 -1.198005e-09 -198.17151 0 Loop time of 2.33051 on 1 procs for 141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508098 -198.171508098 -198.171508098 Force two-norm initial, final = 2.59468e-07 2.66179e-11 Force max component initial, final = 1.94133e-07 1.76409e-11 Final line search alpha, max atom move = 1 1.76409e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1219 | 2.1219 | 2.1219 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047683 | 0.047683 | 0.047683 | 0.0 | 2.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Other | | 0.1606 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342748 -198.17151 -198.17151 3.2395192e-06 -4.9222178e-05 -1.5497698e-06 6.0490506e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342748 -198.17151 -198.17151 3.2395192e-06 -4.9222178e-05 -1.5497698e-06 6.0490506e-05 -198.17151 0 342800 -198.17151 -198.17151 -1.2737122e-08 -7.4084336e-08 -2.9561068e-08 6.5434038e-08 -198.17151 0 342821 -198.17151 -198.17151 8.0769258e-09 -3.1177588e-10 -1.3130196e-08 3.767275e-08 -198.17151 0 Loop time of 1.19896 on 1 procs for 73 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 = -198.171508092 -198.171508092 -198.171508092 Force two-norm initial, final = 2.59434e-07 1.90887e-09 Force max component initial, final = 1.94114e-07 4.99717e-10 Final line search alpha, max atom move = 0.5 2.49858e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036569 | 0.0036569 | 0.0036569 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Other | | 0.1129 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342821 -198.17151 -198.17151 3.2451418e-06 -4.9214054e-05 -1.5736573e-06 6.0523137e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342821 -198.17151 -198.17151 3.2451418e-06 -4.9214054e-05 -1.5736573e-06 6.0523137e-05 -198.17151 0 342877 -198.17151 -198.17151 1.1622479e-07 1.0937267e-07 1.3997429e-07 9.9327423e-08 -198.17151 0 Loop time of 0.931881 on 1 procs for 56 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508086 -198.171508086 -198.171508086 Force two-norm initial, final = 2.59509e-07 2.83922e-09 Force max component initial, final = 1.94219e-07 6.05731e-10 Final line search alpha, max atom move = 1 6.05731e-10 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87966 | 0.87966 | 0.87966 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028105 | 0.0028105 | 0.0028105 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Other | | 0.04929 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 342877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342877 -198.17151 -198.17151 3.3522687e-06 -4.9095937e-05 -1.4257778e-06 6.0578521e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342877 -198.17151 -198.17151 3.3522687e-06 -4.9095937e-05 -1.4257778e-06 6.0578521e-05 -198.17151 0 342900 -198.17151 -198.17151 -1.7025239e-06 4.7293686e-06 2.7475143e-07 -1.0111692e-05 -198.17151 0 343000 -198.17151 -198.17151 -1.5960079e-08 -1.3656285e-07 1.260722e-07 -3.7389581e-08 -198.17151 0 343094 -198.17151 -198.17151 1.1891618e-10 -3.5782477e-10 -3.4791153e-11 7.4936447e-10 -198.17151 0 Loop time of 3.57606 on 1 procs for 217 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508079 -198.171508079 -198.171508079 Force two-norm initial, final = 2.59399e-07 5.57422e-12 Force max component initial, final = 1.94397e-07 2.40472e-12 Final line search alpha, max atom move = 1 2.40472e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4292 | 3.4292 | 3.4292 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05171 | 0.05171 | 0.05171 | 0.0 | 1.45 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.01 Other | | 0.09458 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343094 -198.17151 -198.17151 3.2351532e-06 -4.9197185e-05 -1.5709828e-06 6.0473628e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343094 -198.17151 -198.17151 3.2351532e-06 -4.9197185e-05 -1.5709828e-06 6.0473628e-05 -198.17151 0 343096 -198.17151 -198.17151 2.6361507e-05 4.6353784e-05 2.1552378e-06 3.0575499e-05 -198.17151 0 Loop time of 0.04373 on 1 procs for 2 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 = -198.171508073 -198.171508073 -198.171508073 Force two-norm initial, final = 2.59345e-07 1.9004e-07 Force max component initial, final = 1.9406e-07 1.4875e-07 Final line search alpha, max atom move = 1 1.4875e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043241 | 0.043241 | 0.043241 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01 Other | | 0.0003512 | | | 0.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343096 -198.17151 -198.17151 2.9595522e-05 -2.8346159e-06 5.7901013e-07 9.1042173e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343096 -198.17151 -198.17151 2.9595522e-05 -2.8346159e-06 5.7901013e-07 9.1042173e-05 -198.17151 0 343100 -198.17151 -198.17151 1.1809753e-08 4.1074651e-06 -4.2667027e-06 1.9466689e-07 -198.17151 0 343110 -198.17151 -198.17151 -2.8821934e-07 3.5342209e-05 -3.7896988e-05 1.6901207e-06 -198.17151 0 Loop time of 0.23628 on 1 procs for 14 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508067 -198.171508067 -198.171508067 Force two-norm initial, final = 3.21499e-07 1.66838e-07 Force max component initial, final = 2.92155e-07 1.21612e-07 Final line search alpha, max atom move = 1 1.21612e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23336 | 0.23336 | 0.23336 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.01 Other | | 0.002128 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343110 -198.17151 -198.17151 2.9447801e-06 -1.3837744e-05 -3.9478418e-05 6.2150502e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343110 -198.17151 -198.17151 2.9447801e-06 -1.3837744e-05 -3.9478418e-05 6.2150502e-05 -198.17151 0 343177 -198.17151 -198.17151 -2.2195063e-08 -1.1330074e-07 9.68696e-08 -5.015405e-08 -198.17151 0 Loop time of 1.08864 on 1 procs for 67 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150806 -198.17150806 -198.17150806 Force two-norm initial, final = 2.50165e-07 4.76141e-09 Force max component initial, final = 1.99441e-07 1.43025e-09 Final line search alpha, max atom move = 0.5 7.15126e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97297 | 0.97297 | 0.97297 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033193 | 0.0033193 | 0.0033193 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Other | | 0.1122 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343177 -198.17151 -198.17151 3.2098019e-06 -4.9284748e-05 -1.4898164e-06 6.040397e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343177 -198.17151 -198.17151 3.2098019e-06 -4.9284748e-05 -1.4898164e-06 6.040397e-05 -198.17151 0 343200 -198.17151 -198.17151 -3.1119461e-06 -3.1525464e-06 -3.0993008e-06 -3.083991e-06 -198.17151 0 343293 -198.17151 -198.17151 1.3277166e-08 8.7766609e-09 1.3878834e-08 1.7176005e-08 -198.17151 0 Loop time of 1.90837 on 1 procs for 116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508054 -198.171508054 -198.171508054 Force two-norm initial, final = 2.59382e-07 7.82428e-11 Force max component initial, final = 1.93837e-07 5.51179e-11 Final line search alpha, max atom move = 1 5.51179e-11 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.693 | 1.693 | 1.693 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057418 | 0.0057418 | 0.0057418 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Other | | 0.2093 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343293 -198.17151 -198.17151 3.244255e-06 -4.9154234e-05 -1.5780306e-06 6.0465029e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343293 -198.17151 -198.17151 3.244255e-06 -4.9154234e-05 -1.5780306e-06 6.0465029e-05 -198.17151 0 343295 -198.17151 -198.17151 2.6397475e-05 4.6369271e-05 2.2604009e-06 3.0562754e-05 -198.17151 0 Loop time of 0.0232439 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508048 -198.171508048 -198.171508048 Force two-norm initial, final = 2.5924e-07 1.9007e-07 Force max component initial, final = 1.94033e-07 1.48799e-07 Final line search alpha, max atom move = 1 1.48799e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02275 | 0.02275 | 0.02275 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.03 Other | | 0.00037 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343295 -198.17151 -198.17151 2.9627446e-05 -2.7852818e-06 6.6325776e-07 9.1004364e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343295 -198.17151 -198.17151 2.9627446e-05 -2.7852818e-06 6.6325776e-07 9.1004364e-05 -198.17151 0 343300 -198.17151 -198.17151 1.0506643e-06 3.7906942e-07 4.8458918e-07 2.2883342e-06 -198.17151 0 343305 -198.17151 -198.17151 3.2293165e-07 1.9431098e-07 3.8425e-07 3.9023398e-07 -198.17151 0 Loop time of 0.1682 on 1 procs for 10 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508041 -198.171508041 -198.171508041 Force two-norm initial, final = 3.21384e-07 2.19456e-08 Force max component initial, final = 2.92034e-07 8.91854e-09 Final line search alpha, max atom move = 1 8.91854e-09 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14977 | 0.14977 | 0.14977 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Other | | 0.01785 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343305 -198.17151 -198.17151 3.5519036e-06 -4.8951786e-05 -1.2180578e-06 6.0825555e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343305 -198.17151 -198.17151 3.5519036e-06 -4.8951786e-05 -1.2180578e-06 6.0825555e-05 -198.17151 0 343329 -198.17151 -198.17151 -7.9317959e-07 -1.8058387e-06 8.570772e-06 -9.1444721e-06 -198.17151 0 Loop time of 0.403866 on 1 procs for 24 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508035 -198.171508035 -198.171508035 Force two-norm initial, final = 2.6061e-07 4.24478e-08 Force max component initial, final = 1.9519e-07 2.93447e-08 Final line search alpha, max atom move = 1 2.93447e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3784 | 0.3784 | 0.3784 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Other | | 0.02419 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343329 -198.17151 -198.17151 2.4347815e-06 -5.0943467e-05 6.9632067e-06 5.1284605e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343329 -198.17151 -198.17151 2.4347815e-06 -5.0943467e-05 6.9632067e-06 5.1284605e-05 -198.17151 0 343400 -198.17151 -198.17151 -1.4782947e-09 -2.908474e-08 -1.307899e-08 3.7728847e-08 -198.17151 0 343500 -198.17151 -198.17151 -7.8437007e-09 -3.1697603e-09 -2.7276264e-08 6.9149216e-09 -198.17151 0 343573 -198.17151 -198.17151 5.2748537e-11 -1.8013692e-10 -1.8986177e-10 5.282443e-10 -198.17151 0 Loop time of 4.05303 on 1 procs for 244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508029 -198.171508029 -198.171508029 Force two-norm initial, final = 2.43033e-07 2.41533e-12 Force max component initial, final = 1.64573e-07 1.69514e-12 Final line search alpha, max atom move = 1 1.69514e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7698 | 3.7698 | 3.7698 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048902 | 0.048902 | 0.048902 | 0.0 | 1.21 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.52 Other | | 0.2133 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343573 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343573 -198.17151 -198.17151 3.2269839e-06 -4.9129362e-05 -1.6129987e-06 6.0423312e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343573 -198.17151 -198.17151 3.2269839e-06 -4.9129362e-05 -1.6129987e-06 6.0423312e-05 -198.17151 0 343600 -198.17151 -198.17151 6.5394333e-08 4.6040229e-08 3.8649551e-08 1.1149322e-07 -198.17151 0 343669 -198.17151 -198.17151 -3.5163492e-10 2.7925557e-09 -1.0402473e-09 -2.8072132e-09 -198.17151 0 Loop time of 1.57515 on 1 procs for 96 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508023 -198.171508023 -198.171508023 Force two-norm initial, final = 2.59093e-07 4.70319e-11 Force max component initial, final = 1.93899e-07 1.06243e-11 Final line search alpha, max atom move = 1 1.06243e-11 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047669 | 0.0047669 | 0.0047669 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Other | | 0.1291 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343669 -198.17151 -198.17151 3.225572e-06 -4.9117913e-05 -1.6190723e-06 6.0413702e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343669 -198.17151 -198.17151 3.225572e-06 -4.9117913e-05 -1.6190723e-06 6.0413702e-05 -198.17151 0 343700 -198.17151 -198.17151 8.0412794e-07 -5.0929371e-06 7.3858682e-06 1.1945267e-07 -198.17151 0 343739 -198.17151 -198.17151 -1.5027052e-09 5.6913696e-08 -5.4222499e-08 -7.1993126e-09 -198.17151 0 Loop time of 1.15175 on 1 procs for 70 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171508016 -198.171508016 -198.171508016 Force two-norm initial, final = 2.59048e-07 1.91314e-09 Force max component initial, final = 1.93868e-07 4.96512e-10 Final line search alpha, max atom move = 0.5 2.48256e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 2.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Other | | 0.03125 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343739 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343739 -198.17151 -198.17151 3.2233847e-06 -4.9055347e-05 -1.6775225e-06 6.0403023e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343739 -198.17151 -198.17151 3.2233847e-06 -4.9055347e-05 -1.6775225e-06 6.0403023e-05 -198.17151 0 343800 -198.17151 -198.17151 -4.713159e-07 2.1630537e-06 2.0581125e-06 -5.6351139e-06 -198.17151 0 343898 -198.17151 -198.17151 -9.0673942e-10 9.9881432e-10 -1.4903143e-09 -2.2287183e-09 -198.17151 0 Loop time of 2.6094 on 1 procs for 159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150801 -198.17150801 -198.17150801 Force two-norm initial, final = 2.58909e-07 1.21725e-11 Force max component initial, final = 1.93834e-07 7.15197e-12 Final line search alpha, max atom move = 1 7.15197e-12 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4257 | 2.4257 | 2.4257 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 2.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.1224 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 343898 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343898 -198.17151 -198.17151 3.2229774e-06 -4.9102804e-05 -1.630007e-06 6.0401743e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343898 -198.17151 -198.17151 3.2229774e-06 -4.9102804e-05 -1.630007e-06 6.0401743e-05 -198.17151 0 343900 -198.17151 -198.17151 2.6428803e-05 4.6496419e-05 2.1304443e-06 3.0659546e-05 -198.17151 0 344000 -198.17151 -198.17151 2.83241e-08 3.4194225e-08 4.0508227e-08 1.0269849e-08 -198.17151 0 344100 -198.17151 -198.17151 -9.5093771e-09 -2.2224405e-08 -4.956201e-09 -1.3475258e-09 -198.17151 0 344200 -198.17151 -198.17151 -2.0222577e-10 2.8372157e-10 -5.2617192e-10 -3.6422696e-10 -198.17151 0 344233 -198.17151 -198.17151 -4.7590569e-10 -2.7921388e-10 -3.7572163e-10 -7.7278156e-10 -198.17151 0 Loop time of 5.44165 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171508004 -198.171508004 -198.171508004 Force two-norm initial, final = 2.58989e-07 3.7204e-12 Force max component initial, final = 1.9383e-07 2.47986e-12 Final line search alpha, max atom move = 1 2.47986e-12 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1199 | 5.1199 | 5.1199 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 2.70 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.01 Other | | 0.1739 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344233 -198.17151 -198.17151 3.2224263e-06 -4.9095599e-05 -1.6340992e-06 6.0396977e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344233 -198.17151 -198.17151 3.2224263e-06 -4.9095599e-05 -1.6340992e-06 6.0396977e-05 -198.17151 0 344300 -198.17151 -198.17151 -2.7863087e-06 -2.6988203e-06 -3.9542603e-06 -1.7058455e-06 -198.17151 0 344400 -198.17151 -198.17151 1.4012593e-08 2.1292778e-08 4.030028e-08 -1.9555279e-08 -198.17151 0 344500 -198.17151 -198.17151 -2.7544914e-09 -6.7296271e-09 -3.5316747e-09 1.9978276e-09 -198.17151 0 344600 -198.17151 -198.17151 -1.0130973e-09 6.7715458e-10 -2.8958841e-09 -8.205625e-10 -198.17151 0 344609 -198.17151 -198.17151 2.3653023e-09 4.4131183e-09 1.8851254e-09 7.9766328e-10 -198.17151 0 Loop time of 6.1197 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507998 -198.171507998 -198.171507998 Force two-norm initial, final = 2.58964e-07 1.56485e-11 Force max component initial, final = 1.93814e-07 1.41617e-11 Final line search alpha, max atom move = 1 1.41617e-11 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7778 | 5.7778 | 5.7778 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096014 | 0.096014 | 0.096014 | 0.0 | 1.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.01 Other | | 0.245 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344609 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344609 -198.17151 -198.17151 3.2242157e-06 -4.9082509e-05 -1.6370499e-06 6.0392206e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344609 -198.17151 -198.17151 3.2242157e-06 -4.9082509e-05 -1.6370499e-06 6.0392206e-05 -198.17151 0 344700 -198.17151 -198.17151 -2.04884e-09 3.0130777e-09 -9.7946233e-09 6.3502577e-10 -198.17151 0 344800 -198.17151 -198.17151 -3.941674e-10 -3.8508927e-09 9.2990465e-09 -6.630656e-09 -198.17151 0 344802 -198.17151 -198.17151 2.1629806e-09 6.0571434e-09 7.7022732e-10 -3.3842875e-10 -198.17151 0 Loop time of 3.15262 on 1 procs for 193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507991 -198.171507991 -198.171507991 Force two-norm initial, final = 2.58927e-07 2.2462e-11 Force max component initial, final = 1.93799e-07 1.94374e-11 Final line search alpha, max atom move = 1 1.94374e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9138 | 2.9138 | 2.9138 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086858 | 0.086858 | 0.086858 | 0.0 | 2.76 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.01 Other | | 0.1515 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344802 -198.17151 -198.17151 3.223013e-06 -4.90724e-05 -1.6433874e-06 6.0384826e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344802 -198.17151 -198.17151 3.223013e-06 -4.90724e-05 -1.6433874e-06 6.0384826e-05 -198.17151 0 344835 -198.17151 -198.17151 4.7677543e-08 -9.2855984e-09 1.0561877e-08 1.4175635e-07 -198.17151 0 Loop time of 0.562081 on 1 procs for 33 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507985 -198.171507985 -198.171507985 Force two-norm initial, final = 2.58891e-07 3.57712e-09 Force max component initial, final = 1.93775e-07 1.24883e-09 Final line search alpha, max atom move = 1 1.24883e-09 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47383 | 0.47383 | 0.47383 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042324 | 0.042324 | 0.042324 | 0.0 | 7.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Other | | 0.04586 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344835 -198.17151 -198.17151 3.267536e-06 -4.9079263e-05 -1.6388363e-06 6.0520708e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344835 -198.17151 -198.17151 3.267536e-06 -4.9079263e-05 -1.6388363e-06 6.0520708e-05 -198.17151 0 344877 -198.17151 -198.17151 5.8340254e-08 -1.108288e-07 2.41204e-07 4.4645573e-08 -198.17151 0 Loop time of 0.685659 on 1 procs for 42 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507979 -198.171507979 -198.171507979 Force two-norm initial, final = 2.59257e-07 6.24723e-09 Force max component initial, final = 1.94211e-07 1.83951e-09 Final line search alpha, max atom move = 0.5 9.19753e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64023 | 0.64023 | 0.64023 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022497 | 0.022497 | 0.022497 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.02285 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344877 -198.17151 -198.17151 3.2771615e-06 -4.9172334e-05 -1.4134593e-06 6.0417278e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344877 -198.17151 -198.17151 3.2771615e-06 -4.9172334e-05 -1.4134593e-06 6.0417278e-05 -198.17151 0 344900 -198.17151 -198.17151 -1.0218415e-06 -1.0319629e-06 -1.0400048e-06 -9.9355692e-07 -198.17151 0 344907 -198.17151 -198.17151 2.8951105e-07 1.4872981e-06 -3.1441795e-07 -3.0434697e-07 -198.17151 0 Loop time of 0.51349 on 1 procs for 30 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507973 -198.171507973 -198.171507973 Force two-norm initial, final = 2.59208e-07 1.05313e-08 Force max component initial, final = 1.93879e-07 4.77275e-09 Final line search alpha, max atom move = 1 4.77275e-09 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4501 | 0.4501 | 0.4501 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Other | | 0.06179 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344907 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344907 -198.17151 -198.17151 3.5073195e-06 -4.7565768e-05 -1.9742944e-06 6.0062021e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344907 -198.17151 -198.17151 3.5073195e-06 -4.7565768e-05 -1.9742944e-06 6.0062021e-05 -198.17151 0 344939 -198.17151 -198.17151 -4.1685185e-08 -2.5921715e-08 5.6469772e-08 -1.5560361e-07 -198.17151 0 Loop time of 0.540829 on 1 procs for 32 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507966 -198.171507966 -198.171507966 Force two-norm initial, final = 2.55381e-07 8.59572e-09 Force max component initial, final = 1.92739e-07 2.78918e-09 Final line search alpha, max atom move = 1 2.78918e-09 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51795 | 0.51795 | 0.51795 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Other | | 0.02124 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 344939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344939 -198.17151 -198.17151 3.1751167e-06 -4.9070527e-05 -1.6086057e-06 6.0204483e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344939 -198.17151 -198.17151 3.1751167e-06 -4.9070527e-05 -1.6086057e-06 6.0204483e-05 -198.17151 0 345000 -198.17151 -198.17151 8.7763416e-09 5.9443382e-09 1.3312471e-08 7.072216e-09 -198.17151 0 345100 -198.17151 -198.17151 5.0975112e-09 3.6412384e-09 5.026811e-09 6.6244844e-09 -198.17151 0 345200 -198.17151 -198.17151 1.1321602e-09 -1.4230999e-09 2.8591052e-09 1.9604752e-09 -198.17151 0 345242 -198.17151 -198.17151 9.2049914e-10 3.0135501e-09 -6.1891049e-10 3.6685782e-10 -198.17151 0 Loop time of 5.01111 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150796 -198.17150796 -198.17150796 Force two-norm initial, final = 2.58584e-07 1.04456e-11 Force max component initial, final = 1.93197e-07 9.6705e-12 Final line search alpha, max atom move = 1 9.6705e-12 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7038 | 4.7038 | 4.7038 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047758 | 0.047758 | 0.047758 | 0.0 | 0.95 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.2588 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 345242 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345242 -198.17151 -198.17151 3.2167074e-06 -4.9033165e-05 -1.6709393e-06 6.0354227e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345242 -198.17151 -198.17151 3.2167074e-06 -4.9033165e-05 -1.6709393e-06 6.0354227e-05 -198.17151 0 345284 -198.17151 -198.17151 1.6393284e-08 -9.7829221e-08 1.3856648e-07 8.4425873e-09 -198.17151 0 Loop time of 0.703644 on 1 procs for 42 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 = -198.171507954 -198.171507954 -198.171507954 Force two-norm initial, final = 2.58741e-07 3.47961e-09 Force max component initial, final = 1.93677e-07 1.01812e-09 Final line search alpha, max atom move = 0.5 5.09059e-10 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63761 | 0.63761 | 0.63761 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.06383 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 345284 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345284 -198.17151 -198.17151 3.231166e-06 -4.9125535e-05 -1.536986e-06 6.0356019e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345284 -198.17151 -198.17151 3.231166e-06 -4.9125535e-05 -1.536986e-06 6.0356019e-05 -198.17151 0 345300 -198.17151 -198.17151 1.597931e-07 2.4079337e-07 2.4520076e-07 -6.6148444e-09 -198.17151 0 345348 -198.17151 -198.17151 1.2567896e-07 1.7583537e-07 1.9324318e-07 7.9583195e-09 -198.17151 0 Loop time of 1.07989 on 1 procs for 64 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507948 -198.171507948 -198.171507948 Force two-norm initial, final = 2.58938e-07 3.42946e-09 Force max component initial, final = 1.93683e-07 8.27377e-10 Final line search alpha, max atom move = 1 8.27377e-10 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96862 | 0.96862 | 0.96862 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 2.18 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Other | | 0.08749 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 345348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345348 -198.17151 -198.17151 3.3394541e-06 -4.8843373e-05 -1.4875324e-06 6.0349268e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345348 -198.17151 -198.17151 3.3394541e-06 -4.8843373e-05 -1.4875324e-06 6.0349268e-05 -198.17151 0 345400 -198.17151 -198.17151 2.3309313e-08 -1.0885938e-06 3.5110965e-07 8.0741214e-07 -198.17151 0 345500 -198.17151 -198.17151 2.1162399e-08 3.883377e-08 1.1477485e-08 1.3175943e-08 -198.17151 0 345569 -198.17151 -198.17151 -1.6453255e-10 -2.5888312e-10 -1.5842816e-10 -7.6286369e-11 -198.17151 0 Loop time of 3.6474 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507941 -198.171507941 -198.171507941 Force two-norm initial, final = 2.58371e-07 1.87596e-12 Force max component initial, final = 1.93661e-07 8.30758e-13 Final line search alpha, max atom move = 1 8.30758e-13 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4181 | 3.4181 | 3.4181 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092607 | 0.092607 | 0.092607 | 0.0 | 2.54 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.01 Other | | 0.1362 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 345569 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345569 -198.17151 -198.17151 3.2125856e-06 -4.9011046e-05 -1.6862025e-06 6.0335005e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345569 -198.17151 -198.17151 3.2125856e-06 -4.9011046e-05 -1.6862025e-06 6.0335005e-05 -198.17151 0 345600 -198.17151 -198.17151 2.7736037e-06 4.6962887e-06 7.0509495e-07 2.9194275e-06 -198.17151 0 345700 -198.17151 -198.17151 4.6927253e-09 -5.8585243e-09 -6.2316733e-09 2.6168373e-08 -198.17151 0 345800 -198.17151 -198.17151 -8.4026097e-10 -3.3294763e-09 4.7229129e-10 3.3640212e-10 -198.17151 0 345900 -198.17151 -198.17151 -3.1655008e-09 -3.9199826e-09 -5.7155589e-09 1.3903893e-10 -198.17151 0 345946 -198.17151 -198.17151 -1.1066438e-11 -1.446549e-10 -4.93522e-10 6.0497759e-10 -198.17151 0 Loop time of 6.16759 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507935 -198.171507935 -198.171507935 Force two-norm initial, final = 2.58652e-07 3.15079e-12 Force max component initial, final = 1.93615e-07 1.94138e-12 Final line search alpha, max atom move = 1 1.94138e-12 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8495 | 5.8495 | 5.8495 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080003 | 0.080003 | 0.080003 | 0.0 | 1.30 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.2372 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 345946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345946 -198.17151 -198.17151 3.2117502e-06 -4.9002448e-05 -1.6917147e-06 6.0329413e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345946 -198.17151 -198.17151 3.2117502e-06 -4.9002448e-05 -1.6917147e-06 6.0329413e-05 -198.17151 0 346000 -198.17151 -198.17151 -1.5834734e-06 3.5096892e-06 -7.1472945e-06 -1.1128151e-06 -198.17151 0 346076 -198.17151 -198.17151 -1.0953422e-09 -3.0045595e-09 -1.7000169e-09 1.4185499e-09 -198.17151 0 Loop time of 2.12537 on 1 procs for 130 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 = -198.171507929 -198.171507929 -198.171507929 Force two-norm initial, final = 2.58622e-07 1.45252e-11 Force max component initial, final = 1.93598e-07 9.64165e-12 Final line search alpha, max atom move = 1 9.64165e-12 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 1.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Other | | 0.05661 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346076 -198.17151 -198.17151 3.2096431e-06 -4.8996869e-05 -1.6981135e-06 6.0323912e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346076 -198.17151 -198.17151 3.2096431e-06 -4.8996869e-05 -1.6981135e-06 6.0323912e-05 -198.17151 0 346100 -198.17151 -198.17151 1.2950671e-06 7.2281011e-06 -5.071239e-06 1.7283391e-06 -198.17151 0 346103 -198.17151 -198.17151 8.4938793e-06 7.717894e-06 6.8397445e-06 1.0923999e-05 -198.17151 0 Loop time of 0.448317 on 1 procs for 27 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 = -198.171507923 -198.171507923 -198.171507923 Force two-norm initial, final = 2.58598e-07 4.83884e-08 Force max component initial, final = 1.9358e-07 3.50552e-08 Final line search alpha, max atom move = 1 3.50552e-08 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40188 | 0.40188 | 0.40188 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Other | | 0.04497 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346103 -198.17151 -198.17151 1.1703596e-05 -4.1267512e-05 5.1380308e-06 7.1240269e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346103 -198.17151 -198.17151 1.1703596e-05 -4.1267512e-05 5.1380308e-06 7.1240269e-05 -198.17151 0 346200 -198.17151 -198.17151 5.3780513e-06 -7.2607672e-07 5.0014882e-06 1.1858743e-05 -198.17151 0 346239 -198.17151 -198.17151 -7.0411682e-07 -1.32028e-07 -1.8212354e-06 -1.5908704e-07 -198.17151 0 Loop time of 2.21683 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507916 -198.171507916 -198.171507916 Force two-norm initial, final = 2.73371e-07 7.08025e-09 Force max component initial, final = 2.28611e-07 5.84436e-09 Final line search alpha, max atom move = 1 5.84436e-09 Iterations, force evaluations = 136 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0297 | 2.0297 | 2.0297 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047421 | 0.047421 | 0.047421 | 0.0 | 2.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Other | | 0.1393 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346239 -198.17151 -198.17151 2.5045943e-06 -4.9108927e-05 -3.5281858e-06 6.0150896e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346239 -198.17151 -198.17151 2.5045943e-06 -4.9108927e-05 -3.5281858e-06 6.0150896e-05 -198.17151 0 346243 -198.17151 -198.17151 2.4390239e-08 -3.1544501e-08 1.0772538e-07 -3.0101674e-09 -198.17151 0 Loop time of 0.069715 on 1 procs for 4 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150791 -198.17150791 -198.17150791 Force two-norm initial, final = 2.58632e-07 2.72776e-08 Force max component initial, final = 1.93025e-07 1.16645e-08 Final line search alpha, max atom move = 1 1.16645e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068783 | 0.068783 | 0.068783 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.01 Other | | 0.0006967 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346243 -198.17151 -198.17151 3.2320646e-06 -4.9000066e-05 -1.6044381e-06 6.0300698e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346243 -198.17151 -198.17151 3.2320646e-06 -4.9000066e-05 -1.6044381e-06 6.0300698e-05 -198.17151 0 346300 -198.17151 -198.17151 -2.1114562e-07 -5.6194679e-07 -4.9287667e-07 4.2138658e-07 -198.17151 0 346363 -198.17151 -198.17151 6.1287178e-10 -8.0662775e-10 -1.7155451e-10 2.8167976e-09 -198.17151 0 Loop time of 1.95462 on 1 procs for 120 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507904 -198.171507904 -198.171507904 Force two-norm initial, final = 2.59919e-07 1.70849e-11 Force max component initial, final = 1.93505e-07 9.03912e-12 Final line search alpha, max atom move = 1 9.03912e-12 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7912 | 1.7912 | 1.7912 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058692 | 0.0058692 | 0.0058692 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Other | | 0.1572 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346363 -198.17151 -198.17151 3.2072719e-06 -4.8960861e-05 -1.7175639e-06 6.0300241e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346363 -198.17151 -198.17151 3.2072719e-06 -4.8960861e-05 -1.7175639e-06 6.0300241e-05 -198.17151 0 346400 -198.17151 -198.17151 2.5754954e-07 -2.3984991e-06 6.6306048e-06 -3.459457e-06 -198.17151 0 346500 -198.17151 -198.17151 6.5972055e-09 -2.689074e-09 1.366018e-08 8.8205107e-09 -198.17151 0 346504 -198.17151 -198.17151 -1.9639041e-08 -3.6954002e-08 1.9857499e-09 -2.3948872e-08 -198.17151 0 Loop time of 2.32947 on 1 procs for 141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507898 -198.171507898 -198.171507898 Force two-norm initial, final = 2.58472e-07 1.43092e-10 Force max component initial, final = 1.93504e-07 1.18586e-10 Final line search alpha, max atom move = 1 1.18586e-10 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1208 | 2.1208 | 2.1208 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068241 | 0.068241 | 0.068241 | 0.0 | 2.93 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Other | | 0.1401 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346504 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346504 -198.17151 -198.17151 3.1860135e-06 -4.8988537e-05 -1.72064e-06 6.0267218e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346504 -198.17151 -198.17151 3.1860135e-06 -4.8988537e-05 -1.72064e-06 6.0267218e-05 -198.17151 0 346600 -198.17151 -198.17151 -6.5613605e-08 -9.5151045e-08 -3.7753741e-08 -6.3936028e-08 -198.17151 0 346700 -198.17151 -198.17151 -5.5759681e-09 4.102033e-09 -1.648362e-08 -4.3463176e-09 -198.17151 0 346761 -198.17151 -198.17151 -1.0237041e-09 -3.0382712e-09 -5.774248e-10 5.4458365e-10 -198.17151 0 Loop time of 4.25873 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507891 -198.171507891 -198.171507891 Force two-norm initial, final = 2.58446e-07 1.10718e-11 Force max component initial, final = 1.93398e-07 9.74983e-12 Final line search alpha, max atom move = 1 9.74983e-12 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9809 | 3.9809 | 3.9809 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094623 | 0.094623 | 0.094623 | 0.0 | 2.22 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.01 Other | | 0.1826 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346761 -198.17151 -198.17151 3.2036567e-06 -4.8946151e-05 -1.728386e-06 6.0285507e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346761 -198.17151 -198.17151 3.2036567e-06 -4.8946151e-05 -1.728386e-06 6.0285507e-05 -198.17151 0 346800 -198.17151 -198.17151 8.3084187e-08 4.4855078e-06 -4.6316188e-06 3.9536357e-07 -198.17151 0 346897 -198.17151 -198.17151 4.0141914e-09 5.0979229e-09 -1.0397208e-08 1.734186e-08 -198.17151 0 Loop time of 2.25452 on 1 procs for 136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507885 -198.171507885 -198.171507885 Force two-norm initial, final = 2.58408e-07 6.96946e-11 Force max component initial, final = 1.93457e-07 5.56502e-11 Final line search alpha, max atom move = 1 5.56502e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0877 | 2.0877 | 2.0877 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043417 | 0.043417 | 0.043417 | 0.0 | 1.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Other | | 0.1231 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346897 -198.17151 -198.17151 3.2076568e-06 -4.8929557e-05 -1.7434712e-06 6.0295998e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346897 -198.17151 -198.17151 3.2076568e-06 -4.8929557e-05 -1.7434712e-06 6.0295998e-05 -198.17151 0 346900 -198.17151 -198.17151 -3.9340352e-05 2.4255105e-06 -0.00011294179 -7.5047727e-06 -198.17151 0 346940 -198.17151 -198.17151 9.7763557e-08 1.5895467e-07 5.8985061e-08 7.5350943e-08 -198.17151 0 Loop time of 0.704404 on 1 procs for 43 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507879 -198.171507879 -198.171507879 Force two-norm initial, final = 2.58401e-07 3.49166e-09 Force max component initial, final = 1.9349e-07 1.00158e-09 Final line search alpha, max atom move = 0.5 5.00791e-10 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65891 | 0.65891 | 0.65891 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Other | | 0.0433 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 346940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346940 -198.17151 -198.17151 3.3003815e-06 -4.8767208e-05 -1.6793482e-06 6.0347701e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346940 -198.17151 -198.17151 3.3003815e-06 -4.8767208e-05 -1.6793482e-06 6.0347701e-05 -198.17151 0 347000 -198.17151 -198.17151 -5.9704585e-08 -1.4104569e-06 -1.2827422e-07 1.3596174e-06 -198.17151 0 347047 -198.17151 -198.17151 -1.8589679e-08 -5.065468e-08 2.1461036e-09 -7.2604602e-09 -198.17151 0 Loop time of 1.76383 on 1 procs for 107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507873 -198.171507873 -198.171507873 Force two-norm initial, final = 2.58239e-07 1.64657e-10 Force max component initial, final = 1.93656e-07 1.62551e-10 Final line search alpha, max atom move = 1 1.62551e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6482 | 1.6482 | 1.6482 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 1.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Other | | 0.09374 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 347047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347047 -198.17151 -198.17151 3.1830032e-06 -4.8968439e-05 -1.7414238e-06 6.0258872e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347047 -198.17151 -198.17151 3.1830032e-06 -4.8968439e-05 -1.7414238e-06 6.0258872e-05 -198.17151 0 347100 -198.17151 -198.17151 -1.8428591e-07 3.1197084e-06 1.9004421e-06 -5.5730082e-06 -198.17151 0 347145 -198.17151 -198.17151 -2.1190112e-09 -3.831812e-09 1.0078364e-08 -1.2603585e-08 -198.17151 0 Loop time of 1.62903 on 1 procs for 98 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507867 -198.171507867 -198.171507867 Force two-norm initial, final = 2.58388e-07 5.72526e-11 Force max component initial, final = 1.93371e-07 4.0445e-11 Final line search alpha, max atom move = 1 4.0445e-11 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045774 | 0.045774 | 0.045774 | 0.0 | 2.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Other | | 0.07651 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 347145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347145 -198.17151 -198.17151 3.1984733e-06 -4.8913117e-05 -1.7387079e-06 6.0247245e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347145 -198.17151 -198.17151 3.1984733e-06 -4.8913117e-05 -1.7387079e-06 6.0247245e-05 -198.17151 0 347193 -198.17151 -198.17151 1.9247928e-08 -2.4760371e-08 7.5612794e-08 6.8913605e-09 -198.17151 0 Loop time of 0.801129 on 1 procs for 48 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150786 -198.17150786 -198.17150786 Force two-norm initial, final = 2.58251e-07 4.04893e-09 Force max component initial, final = 1.93334e-07 1.07279e-09 Final line search alpha, max atom move = 1 1.07279e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77069 | 0.77069 | 0.77069 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Other | | 0.007626 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 347193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347193 -198.17151 -198.17151 3.2188315e-06 -4.8925587e-05 -1.678379e-06 6.0260461e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347193 -198.17151 -198.17151 3.2188315e-06 -4.8925587e-05 -1.678379e-06 6.0260461e-05 -198.17151 0 347200 -198.17151 -198.17151 9.6900036e-06 -3.1576484e-05 1.2778152e-05 4.7868344e-05 -198.17151 0 347300 -198.17151 -198.17151 2.7301353e-09 -7.9945839e-09 1.5091787e-08 1.0932025e-09 -198.17151 0 347400 -198.17151 -198.17151 5.5759927e-08 1.4687027e-09 1.0607732e-07 5.9733753e-08 -198.17151 0 347499 -198.17151 -198.17151 8.1066753e-09 8.4424365e-09 3.8851942e-09 1.1992395e-08 -198.17151 0 Loop time of 5.02325 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507854 -198.171507854 -198.171507854 Force two-norm initial, final = 2.58343e-07 4.97921e-11 Force max component initial, final = 1.93376e-07 3.84837e-11 Final line search alpha, max atom move = 1 3.84837e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6586 | 4.6586 | 4.6586 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 2.49 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Other | | 0.2386 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 347499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347499 -198.17151 -198.17151 3.206692e-06 -4.8883969e-05 -1.7552901e-06 6.0259335e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347499 -198.17151 -198.17151 3.206692e-06 -4.8883969e-05 -1.7552901e-06 6.0259335e-05 -198.17151 0 347500 -198.17151 -198.17151 -2.9535243e-06 -2.9837457e-06 3.8725157e-06 -9.7493428e-06 -198.17151 0 347600 -198.17151 -198.17151 2.8405862e-09 -1.7332362e-08 2.1605602e-08 4.2485183e-09 -198.17151 0 347700 -198.17151 -198.17151 -3.3652114e-10 -6.373286e-10 -2.8791694e-10 -8.4317892e-11 -198.17151 0 347741 -198.17151 -198.17151 -4.1919785e-10 -2.5867909e-10 -3.95509e-10 -6.0340545e-10 -198.17151 0 Loop time of 3.95597 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507848 -198.171507848 -198.171507848 Force two-norm initial, final = 2.58224e-07 3.28548e-12 Force max component initial, final = 1.93373e-07 1.93633e-12 Final line search alpha, max atom move = 1 1.93633e-12 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6945 | 3.6945 | 3.6945 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032327 | 0.032327 | 0.032327 | 0.0 | 0.82 Output | 0.020473 | 0.020473 | 0.020473 | 0.0 | 0.52 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.01 Other | | 0.2082 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 347741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347741 -198.17151 -198.17151 3.1971369e-06 -4.8884182e-05 -1.7648319e-06 6.0240425e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347741 -198.17151 -198.17151 3.1971369e-06 -4.8884182e-05 -1.7648319e-06 6.0240425e-05 -198.17151 0 347800 -198.17151 -198.17151 -2.5664267e-07 -2.5358107e-07 -2.9182748e-07 -2.2451946e-07 -198.17151 0 347838 -198.17151 -198.17151 1.321697e-09 8.5721618e-10 1.2804467e-09 1.8274281e-09 -198.17151 0 Loop time of 1.58036 on 1 procs for 97 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507842 -198.171507842 -198.171507842 Force two-norm initial, final = 2.5818e-07 1.65629e-11 Force max component initial, final = 1.93312e-07 5.86423e-12 Final line search alpha, max atom move = 1 5.86423e-12 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4992 | 1.4992 | 1.4992 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00477 | 0.00477 | 0.00477 | 0.0 | 0.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Other | | 0.07612 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 347838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347838 -198.17151 -198.17151 3.1978885e-06 -4.8874563e-05 -1.768387e-06 6.0236616e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347838 -198.17151 -198.17151 3.1978885e-06 -4.8874563e-05 -1.768387e-06 6.0236616e-05 -198.17151 0 347900 -198.17151 -198.17151 -1.5589056e-07 2.6160808e-06 -2.6914678e-06 -3.9228476e-07 -198.17151 0 348000 -198.17151 -198.17151 -8.855884e-11 4.1921169e-10 -1.1897397e-09 5.0485147e-10 -198.17151 0 348072 -198.17151 -198.17151 3.5211934e-09 2.9333603e-09 5.608275e-09 2.0219448e-09 -198.17151 0 Loop time of 3.8375 on 1 procs for 234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507836 -198.171507836 -198.171507836 Force two-norm initial, final = 2.58152e-07 2.18741e-11 Force max component initial, final = 1.933e-07 1.7997e-11 Final line search alpha, max atom move = 1 1.7997e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4594 | 3.4594 | 3.4594 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084871 | 0.084871 | 0.084871 | 0.0 | 2.21 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.54 Other | | 0.2723 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348072 -198.17151 -198.17151 3.1990486e-06 -4.8864066e-05 -1.7693394e-06 6.0230551e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348072 -198.17151 -198.17151 3.1990486e-06 -4.8864066e-05 -1.7693394e-06 6.0230551e-05 -198.17151 0 348100 -198.17151 -198.17151 3.5622153e-07 3.2325435e-07 2.6686435e-07 4.7854588e-07 -198.17151 0 348200 -198.17151 -198.17151 7.8257049e-10 9.8366324e-09 -1.1206895e-08 3.7179743e-09 -198.17151 0 348290 -198.17151 -198.17151 2.1357847e-09 1.1421478e-08 1.0409127e-09 -6.0550369e-09 -198.17151 0 Loop time of 3.57832 on 1 procs for 218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507829 -198.171507829 -198.171507829 Force two-norm initial, final = 2.58117e-07 4.19382e-11 Force max component initial, final = 1.9328e-07 3.66516e-11 Final line search alpha, max atom move = 1 3.66516e-11 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3463 | 3.3463 | 3.3463 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027151 | 0.027151 | 0.027151 | 0.0 | 0.76 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Other | | 0.2043 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348290 -198.17151 -198.17151 3.1966456e-06 -4.884716e-05 -1.7790862e-06 6.0216183e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348290 -198.17151 -198.17151 3.1966456e-06 -4.884716e-05 -1.7790862e-06 6.0216183e-05 -198.17151 0 348300 -198.17151 -198.17151 9.1189373e-07 8.7040406e-07 8.903901e-07 9.7488704e-07 -198.17151 0 348369 -198.17151 -198.17151 6.5710104e-08 7.6000075e-08 6.405315e-08 5.7077086e-08 -198.17151 0 Loop time of 1.31632 on 1 procs for 79 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507823 -198.171507823 -198.171507823 Force two-norm initial, final = 2.5805e-07 1.31871e-09 Force max component initial, final = 1.93234e-07 4.14696e-10 Final line search alpha, max atom move = 0.5 2.07348e-10 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2429 | 1.2429 | 1.2429 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024361 | 0.024361 | 0.024361 | 0.0 | 1.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Other | | 0.04878 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348369 -198.17151 -198.17151 3.2591985e-06 -4.8774115e-05 -1.7213252e-06 6.0273036e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348369 -198.17151 -198.17151 3.2591985e-06 -4.8774115e-05 -1.7213252e-06 6.0273036e-05 -198.17151 0 348400 -198.17151 -198.17151 5.2608018e-06 4.6861135e-06 5.9945755e-06 5.1017165e-06 -198.17151 0 348440 -198.17151 -198.17151 8.8687636e-08 1.314118e-07 5.605018e-08 7.8600925e-08 -198.17151 0 Loop time of 1.17578 on 1 procs for 71 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507817 -198.171507817 -198.171507817 Force two-norm initial, final = 2.5813e-07 1.75937e-09 Force max component initial, final = 1.93417e-07 4.21701e-10 Final line search alpha, max atom move = 0.5 2.10851e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036197 | 0.0036197 | 0.0036197 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Other | | 0.07232 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348440 -198.17151 -198.17151 3.2811993e-06 -4.8710175e-05 -1.7345562e-06 6.0288329e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348440 -198.17151 -198.17151 3.2811993e-06 -4.8710175e-05 -1.7345562e-06 6.0288329e-05 -198.17151 0 348500 -198.17151 -198.17151 -1.394006e-07 -2.5267507e-06 3.2932831e-06 -1.1847341e-06 -198.17151 0 348600 -198.17151 -198.17151 5.0153577e-10 2.9325838e-09 -3.2264295e-09 1.798453e-09 -198.17151 0 348626 -198.17151 -198.17151 -2.3825918e-08 -5.6007009e-09 -4.195142e-08 -2.3925633e-08 -198.17151 0 Loop time of 3.03431 on 1 procs for 186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507811 -198.171507811 -198.171507811 Force two-norm initial, final = 2.57961e-07 1.57042e-10 Force max component initial, final = 1.93466e-07 1.34622e-10 Final line search alpha, max atom move = 1 1.34622e-10 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8412 | 2.8412 | 2.8412 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045804 | 0.045804 | 0.045804 | 0.0 | 1.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Other | | 0.1469 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348626 -198.17151 -198.17151 3.167662e-06 -4.8838745e-05 -1.8377779e-06 6.0179509e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348626 -198.17151 -198.17151 3.167662e-06 -4.8838745e-05 -1.8377779e-06 6.0179509e-05 -198.17151 0 348662 -198.17151 -198.17151 8.9707709e-08 1.0867759e-07 9.5552304e-08 6.4893233e-08 -198.17151 0 Loop time of 0.607364 on 1 procs for 36 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 = -198.171507805 -198.171507805 -198.171507805 Force two-norm initial, final = 2.5795e-07 3.48873e-09 Force max component initial, final = 1.93116e-07 1.43774e-09 Final line search alpha, max atom move = 0.5 7.1887e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52675 | 0.52675 | 0.52675 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02221 | 0.02221 | 0.02221 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.05833 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348662 -198.17151 -198.17151 3.2801847e-06 -4.8715996e-05 -1.7055254e-06 6.0262075e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348662 -198.17151 -198.17151 3.2801847e-06 -4.8715996e-05 -1.7055254e-06 6.0262075e-05 -198.17151 0 348700 -198.17151 -198.17151 7.2015106e-07 -5.9288467e-06 -4.394856e-06 1.2484156e-05 -198.17151 0 348800 -198.17151 -198.17151 3.9824414e-10 3.7865248e-09 -2.7779524e-09 1.8615995e-10 -198.17151 0 348853 -198.17151 -198.17151 1.1319574e-09 3.718992e-10 -8.2272516e-10 3.8466983e-09 -198.17151 0 Loop time of 3.12173 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507798 -198.171507798 -198.171507798 Force two-norm initial, final = 2.57923e-07 1.32426e-11 Force max component initial, final = 1.93381e-07 1.23441e-11 Final line search alpha, max atom move = 1 1.23441e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8456 | 2.8456 | 2.8456 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029952 | 0.029952 | 0.029952 | 0.0 | 0.96 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Other | | 0.2457 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348853 -198.17151 -198.17151 3.1905763e-06 -4.8815945e-05 -1.8070972e-06 6.0194771e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348853 -198.17151 -198.17151 3.1905763e-06 -4.8815945e-05 -1.8070972e-06 6.0194771e-05 -198.17151 0 348857 -198.17151 -198.17151 1.8228978e-08 -3.3570333e-08 9.7684791e-08 -9.4275254e-09 -198.17151 0 Loop time of 0.0901978 on 1 procs for 4 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507792 -198.171507792 -198.171507792 Force two-norm initial, final = 2.57939e-07 2.71026e-08 Force max component initial, final = 1.93165e-07 1.14811e-08 Final line search alpha, max atom move = 1 1.14811e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072999 | 0.072999 | 0.072999 | 0.0 | 80.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016531 | 0.016531 | 0.016531 | 0.0 | 18.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.01 Other | | 0.0006573 | | | 0.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348857 -198.17151 -198.17151 3.2066637e-06 -4.8841393e-05 -1.7138293e-06 6.0175213e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348857 -198.17151 -198.17151 3.2066637e-06 -4.8841393e-05 -1.7138293e-06 6.0175213e-05 -198.17151 0 348900 -198.17151 -198.17151 -1.9283965e-08 7.400915e-06 3.1936915e-06 -1.0652458e-05 -198.17151 0 348942 -198.17151 -198.17151 1.2089119e-08 2.2164558e-08 1.7181272e-08 -3.0784722e-09 -198.17151 0 Loop time of 1.40735 on 1 procs for 85 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507786 -198.171507786 -198.171507786 Force two-norm initial, final = 2.59318e-07 1.06466e-10 Force max component initial, final = 1.93103e-07 7.11262e-11 Final line search alpha, max atom move = 1 7.11262e-11 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043025 | 0.0043025 | 0.0043025 | 0.0 | 0.31 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Other | | 0.07011 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 348942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348942 -198.17151 -198.17151 3.1995166e-06 -4.8777174e-05 -1.7995725e-06 6.0175296e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348942 -198.17151 -198.17151 3.1995166e-06 -4.8777174e-05 -1.7995725e-06 6.0175296e-05 -198.17151 0 349000 -198.17151 -198.17151 3.6188281e-07 1.9393383e-07 4.2697446e-07 4.6474015e-07 -198.17151 0 349077 -198.17151 -198.17151 -4.6999522e-08 -2.4786504e-08 -5.4469967e-08 -6.1742093e-08 -198.17151 0 Loop time of 2.22911 on 1 procs for 135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150778 -198.17150778 -198.17150778 Force two-norm initial, final = 2.57817e-07 2.7721e-10 Force max component initial, final = 1.93103e-07 1.98131e-10 Final line search alpha, max atom move = 1 1.98131e-10 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0787 | 2.0787 | 2.0787 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 1.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Other | | 0.1229 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349077 -198.17151 -198.17151 3.1394034e-06 -4.8815682e-05 -1.8764277e-06 6.011032e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349077 -198.17151 -198.17151 3.1394034e-06 -4.8815682e-05 -1.8764277e-06 6.011032e-05 -198.17151 0 349100 -198.17151 -198.17151 2.6813224e-07 3.5307432e-06 2.9413162e-06 -5.6676627e-06 -198.17151 0 349146 -198.17151 -198.17151 5.7924888e-08 8.5542346e-08 1.8819674e-08 6.9412642e-08 -198.17151 0 Loop time of 1.14825 on 1 procs for 69 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507774 -198.171507774 -198.171507774 Force two-norm initial, final = 2.57739e-07 1.9488e-09 Force max component initial, final = 1.92894e-07 5.24715e-10 Final line search alpha, max atom move = 0.5 2.62357e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035336 | 0.0035336 | 0.0035336 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Other | | 0.09218 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349146 -198.17151 -198.17151 3.2433033e-06 -4.869691e-05 -1.8084085e-06 6.0235228e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349146 -198.17151 -198.17151 3.2433033e-06 -4.869691e-05 -1.8084085e-06 6.0235228e-05 -198.17151 0 349200 -198.17151 -198.17151 -9.0966049e-08 -8.0013272e-06 8.2027815e-06 -4.7435238e-07 -198.17151 0 349300 -198.17151 -198.17151 -1.3428551e-09 -1.6678202e-09 -1.6781224e-09 -6.8262257e-10 -198.17151 0 349400 -198.17151 -198.17151 -2.5582463e-09 -3.549418e-09 -1.3446724e-09 -2.7806485e-09 -198.17151 0 349460 -198.17151 -198.17151 -1.4937603e-10 -2.4487266e-10 -1.3815535e-10 -6.510009e-11 -198.17151 0 Loop time of 5.17129 on 1 procs for 314 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507768 -198.171507768 -198.171507768 Force two-norm initial, final = 2.57802e-07 1.15366e-12 Force max component initial, final = 1.93295e-07 7.85798e-13 Final line search alpha, max atom move = 1 7.85798e-13 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7966 | 4.7966 | 4.7966 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056424 | 0.056424 | 0.056424 | 0.0 | 1.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.01 Other | | 0.3174 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349460 -198.17151 -198.17151 3.1842342e-06 -4.8774217e-05 -1.8325625e-06 6.0159482e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349460 -198.17151 -198.17151 3.1842342e-06 -4.8774217e-05 -1.8325625e-06 6.0159482e-05 -198.17151 0 349500 -198.17151 -198.17151 1.6145768e-09 5.5724453e-08 -4.5733566e-08 -5.1471564e-09 -198.17151 0 349527 -198.17151 -198.17151 1.5292167e-08 7.7471641e-09 1.744716e-08 2.0682176e-08 -198.17151 0 Loop time of 1.10572 on 1 procs for 67 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507761 -198.171507761 -198.171507761 Force two-norm initial, final = 2.57773e-07 1.8413e-09 Force max component initial, final = 1.93052e-07 4.47243e-10 Final line search alpha, max atom move = 0.5 2.23622e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 3.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Other | | 0.05106 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349527 -198.17151 -198.17151 3.1986773e-06 -4.8757779e-05 -1.8202006e-06 6.0174012e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349527 -198.17151 -198.17151 3.1986773e-06 -4.8757779e-05 -1.8202006e-06 6.0174012e-05 -198.17151 0 349589 -198.17151 -198.17151 -3.9202186e-09 -1.4815901e-09 -1.4578405e-08 4.2993391e-09 -198.17151 0 Loop time of 1.03208 on 1 procs for 62 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507755 -198.171507755 -198.171507755 Force two-norm initial, final = 2.57763e-07 2.28105e-09 Force max component initial, final = 1.93099e-07 5.61182e-10 Final line search alpha, max atom move = 1 5.61182e-10 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91723 | 0.91723 | 0.91723 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031116 | 0.0031116 | 0.0031116 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Other | | 0.1116 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349589 -198.17151 -198.17151 3.178445e-06 -4.8758547e-05 -1.8574519e-06 6.0151334e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349589 -198.17151 -198.17151 3.178445e-06 -4.8758547e-05 -1.8574519e-06 6.0151334e-05 -198.17151 0 349600 -198.17151 -198.17151 2.549674e-05 2.9182576e-05 1.937569e-05 2.7931954e-05 -198.17151 0 349700 -198.17151 -198.17151 -5.7413518e-08 -6.7876437e-08 -5.0320184e-08 -5.4043933e-08 -198.17151 0 349791 -198.17151 -198.17151 9.0701046e-10 2.5165501e-09 -5.1864651e-10 7.2312778e-10 -198.17151 0 Loop time of 3.31969 on 1 procs for 202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507749 -198.171507749 -198.171507749 Force two-norm initial, final = 2.57731e-07 9.86018e-12 Force max component initial, final = 1.93026e-07 8.07563e-12 Final line search alpha, max atom move = 1 8.07563e-12 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0987 | 3.0987 | 3.0987 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071317 | 0.071317 | 0.071317 | 0.0 | 2.15 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.01 Other | | 0.1492 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349791 -198.17151 -198.17151 3.1822431e-06 -4.8746082e-05 -1.848649e-06 6.0141461e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349791 -198.17151 -198.17151 3.1822431e-06 -4.8746082e-05 -1.848649e-06 6.0141461e-05 -198.17151 0 349800 -198.17151 -198.17151 3.056801e-08 8.4332726e-06 -9.3083493e-06 9.6678069e-07 -198.17151 0 349866 -198.17151 -198.17151 -2.9062205e-10 2.0410046e-09 1.1768133e-07 -1.205942e-07 -198.17151 0 Loop time of 1.22753 on 1 procs for 75 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507743 -198.171507743 -198.171507743 Force two-norm initial, final = 2.57676e-07 1.61766e-09 Force max component initial, final = 1.92994e-07 5.14889e-10 Final line search alpha, max atom move = 0.5 2.57445e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 1.97 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Other | | 0.08497 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349866 -198.17151 -198.17151 3.1800372e-06 -4.873814e-05 -1.7356651e-06 6.0013917e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349866 -198.17151 -198.17151 3.1800372e-06 -4.873814e-05 -1.7356651e-06 6.0013917e-05 -198.17151 0 349900 -198.17151 -198.17151 6.1133023e-07 6.1129561e-07 6.1689362e-07 6.0580147e-07 -198.17151 0 349953 -198.17151 -198.17151 -2.9057879e-07 1.669104e-06 -5.4016618e-07 -2.0006742e-06 -198.17151 0 Loop time of 1.43546 on 1 procs for 87 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507737 -198.171507737 -198.171507737 Force two-norm initial, final = 2.57477e-07 9.19581e-09 Force max component initial, final = 1.92585e-07 6.42018e-09 Final line search alpha, max atom move = 1 6.42018e-09 Iterations, force evaluations = 87 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 1.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Other | | 0.09498 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 349953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349953 -198.17151 -198.17151 2.8887562e-06 -4.7062586e-05 -2.3987135e-06 5.8127568e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349953 -198.17151 -198.17151 2.8887562e-06 -4.7062586e-05 -2.3987135e-06 5.8127568e-05 -198.17151 0 350000 -198.17151 -198.17151 1.6002821e-07 1.5771666e-07 1.7645614e-07 1.4591184e-07 -198.17151 0 350076 -198.17151 -198.17151 3.1309698e-09 9.2379477e-09 -7.0727187e-09 7.2276804e-09 -198.17151 0 Loop time of 2.03122 on 1 procs for 123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507731 -198.171507731 -198.171507731 Force two-norm initial, final = 2.49639e-07 6.81301e-11 Force max component initial, final = 1.86532e-07 2.96446e-11 Final line search alpha, max atom move = 1 2.96446e-11 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8549 | 1.8549 | 1.8549 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042852 | 0.042852 | 0.042852 | 0.0 | 2.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Other | | 0.1332 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 350076 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350076 -198.17151 -198.17151 3.1814447e-06 -4.8713995e-05 -1.8708745e-06 6.0129204e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350076 -198.17151 -198.17151 3.1814447e-06 -4.8713995e-05 -1.8708745e-06 6.0129204e-05 -198.17151 0 350100 -198.17151 -198.17151 -3.7146344e-09 4.1207665e-07 -4.3390066e-07 1.0680104e-08 -198.17151 0 350200 -198.17151 -198.17151 2.2323815e-09 -5.1044965e-09 -2.5427343e-10 1.2055915e-08 -198.17151 0 350300 -198.17151 -198.17151 3.9791584e-10 -1.582718e-10 2.2122457e-10 1.1307948e-09 -198.17151 0 350400 -198.17151 -198.17151 -1.1915581e-09 -1.2057718e-09 -1.2978712e-09 -1.0710312e-09 -198.17151 0 350428 -198.17151 -198.17151 1.0960755e-11 -3.0980645e-10 7.2708746e-10 -3.8439875e-10 -198.17151 0 Loop time of 5.8141 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507724 -198.171507724 -198.171507724 Force two-norm initial, final = 2.57583e-07 2.97427e-12 Force max component initial, final = 1.92955e-07 2.33323e-12 Final line search alpha, max atom move = 1 2.33323e-12 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.423 | 5.423 | 5.423 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 2.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.01 Other | | 0.2543 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 350428 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350428 -198.17151 -198.17151 3.1772836e-06 -4.871511e-05 -1.868327e-06 6.0115288e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350428 -198.17151 -198.17151 3.1772836e-06 -4.871511e-05 -1.868327e-06 6.0115288e-05 -198.17151 0 350469 -198.17151 -198.17151 -1.1641429e-08 6.9704505e-08 7.3609489e-08 -1.7823828e-07 -198.17151 0 Loop time of 0.661302 on 1 procs for 41 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507718 -198.171507718 -198.171507718 Force two-norm initial, final = 2.57553e-07 3.49335e-09 Force max component initial, final = 1.9291e-07 9.82812e-10 Final line search alpha, max atom move = 0.5 4.91406e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.612 | 0.612 | 0.612 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.04713 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 350469 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350469 -198.17151 -198.17151 3.1646394e-06 -4.8636616e-05 -1.8006384e-06 5.9931172e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350469 -198.17151 -198.17151 3.1646394e-06 -4.8636616e-05 -1.8006384e-06 5.9931172e-05 -198.17151 0 350500 -198.17151 -198.17151 -4.6694068e-06 9.7349324e-06 -2.0586864e-05 -3.1562884e-06 -198.17151 0 350600 -198.17151 -198.17151 1.8777286e-11 -1.3773914e-10 2.0457397e-09 -1.8516687e-09 -198.17151 0 350650 -198.17151 -198.17151 6.1729102e-09 9.0605022e-09 1.503303e-08 -5.5748015e-09 -198.17151 0 Loop time of 2.97221 on 1 procs for 181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507712 -198.171507712 -198.171507712 Force two-norm initial, final = 2.56979e-07 5.98196e-11 Force max component initial, final = 1.9232e-07 4.82411e-11 Final line search alpha, max atom move = 1 4.82411e-11 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7358 | 2.7358 | 2.7358 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04972 | 0.04972 | 0.04972 | 0.0 | 1.67 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Other | | 0.1862 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 350650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350650 -198.17151 -198.17151 3.1814306e-06 -4.8688823e-05 -1.8644597e-06 6.0097574e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350650 -198.17151 -198.17151 3.1814306e-06 -4.8688823e-05 -1.8644597e-06 6.0097574e-05 -198.17151 0 350700 -198.17151 -198.17151 -1.027152e-07 3.4972423e-06 -3.402153e-06 -4.032349e-07 -198.17151 0 350800 -198.17151 -198.17151 2.5592096e-07 -6.5957367e-07 7.3855543e-07 6.887811e-07 -198.17151 0 350900 -198.17151 -198.17151 -1.7106797e-08 -2.3810232e-07 1.0793805e-06 -8.9259858e-07 -198.17151 0 350930 -198.17151 -198.17151 -5.3690068e-07 -4.5773362e-07 -6.7217183e-07 -4.8079658e-07 -198.17151 0 Loop time of 4.58631 on 1 procs for 280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507706 -198.171507706 -198.171507706 Force two-norm initial, final = 2.57459e-07 3.06363e-09 Force max component initial, final = 1.92854e-07 2.157e-09 Final line search alpha, max atom move = 1 2.157e-09 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2109 | 4.2109 | 4.2109 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034441 | 0.034441 | 0.034441 | 0.0 | 0.75 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.01 Other | | 0.3403 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 350930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350930 -198.17151 -198.17151 2.6373571e-06 -4.9147168e-05 -2.5568515e-06 5.9616091e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350930 -198.17151 -198.17151 2.6373571e-06 -4.9147168e-05 -2.5568515e-06 5.9616091e-05 -198.17151 0 351000 -198.17151 -198.17151 -1.6205054e-07 2.4983116e-07 -5.3719794e-07 -1.9878485e-07 -198.17151 0 351003 -198.17151 -198.17151 -1.4310968e-09 1.9301832e-10 2.1183827e-09 -6.6046913e-09 -198.17151 0 Loop time of 1.20031 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.1715077 -198.1715077 -198.1715077 Force two-norm initial, final = 2.57264e-07 1.14149e-09 Force max component initial, final = 1.91308e-07 3.83619e-10 Final line search alpha, max atom move = 0.5 1.91809e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 1.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Other | | 0.05216 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 351003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351003 -198.17151 -198.17151 3.1718139e-06 -4.8680727e-05 -1.8878523e-06 6.0084021e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351003 -198.17151 -198.17151 3.1718139e-06 -4.8680727e-05 -1.8878523e-06 6.0084021e-05 -198.17151 0 351100 -198.17151 -198.17151 -2.5643294e-09 -1.2004984e-08 -5.9676651e-09 1.0279661e-08 -198.17151 0 351191 -198.17151 -198.17151 9.1200437e-10 1.3407476e-09 6.0599713e-10 7.8926842e-10 -198.17151 0 Loop time of 3.1023 on 1 procs for 188 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507694 -198.171507694 -198.171507694 Force two-norm initial, final = 2.5742e-07 6.91663e-12 Force max component initial, final = 1.9281e-07 4.30247e-12 Final line search alpha, max atom move = 1 4.30247e-12 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.876 | 2.876 | 2.876 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042065 | 0.042065 | 0.042065 | 0.0 | 1.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Other | | 0.1838 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 351191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351191 -198.17151 -198.17151 3.1731318e-06 -4.8671215e-05 -1.8945553e-06 6.0085166e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351191 -198.17151 -198.17151 3.1731318e-06 -4.8671215e-05 -1.8945553e-06 6.0085166e-05 -198.17151 0 351200 -198.17151 -198.17151 -1.5630849e-08 2.5696436e-07 1.0151316e-06 -1.3189886e-06 -198.17151 0 351300 -198.17151 -198.17151 -1.561555e-07 1.8816551e-07 -8.2488244e-07 1.6825044e-07 -198.17151 0 351400 -198.17151 -198.17151 -5.1544321e-08 -6.1505913e-11 6.8507063e-08 -2.2307852e-07 -198.17151 0 351500 -198.17151 -198.17151 2.4710119e-08 5.9781009e-08 -2.1216277e-08 3.5565624e-08 -198.17151 0 351600 -198.17151 -198.17151 5.4868291e-08 1.0684673e-07 6.7077827e-08 -9.3196888e-09 -198.17151 0 351700 -198.17151 -198.17151 -3.5743134e-10 2.5857033e-10 -6.8569259e-11 -1.2622951e-09 -198.17151 0 Loop time of 8.30696 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507688 -198.171507688 -198.171507688 Force two-norm initial, final = 2.57396e-07 5.47563e-12 Force max component initial, final = 1.92814e-07 4.05071e-12 Final line search alpha, max atom move = 1 4.05071e-12 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7496 | 7.7496 | 7.7496 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 1.53 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.429 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 351700 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351700 -198.17151 -198.17151 3.1708512e-06 -4.8663805e-05 -1.900485e-06 6.0076844e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351700 -198.17151 -198.17151 3.1708512e-06 -4.8663805e-05 -1.900485e-06 6.0076844e-05 -198.17151 0 351800 -198.17151 -198.17151 -1.4739891e-07 -1.2517016e-07 -1.6691577e-07 -1.501108e-07 -198.17151 0 351900 -198.17151 -198.17151 -6.8549672e-09 4.231392e-09 -6.586001e-09 -1.8210292e-08 -198.17151 0 351950 -198.17151 -198.17151 9.3928455e-10 -3.1370823e-09 1.1098098e-08 -5.1431617e-09 -198.17151 0 Loop time of 4.07021 on 1 procs for 250 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507681 -198.171507681 -198.171507681 Force two-norm initial, final = 2.57362e-07 4.20222e-11 Force max component initial, final = 1.92787e-07 3.56139e-11 Final line search alpha, max atom move = 1 3.56139e-11 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8116 | 3.8116 | 3.8116 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093612 | 0.093612 | 0.093612 | 0.0 | 2.30 Output | 0.020499 | 0.020499 | 0.020499 | 0.0 | 0.50 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.01 Other | | 0.144 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 351950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351950 -198.17151 -198.17151 3.1711522e-06 -4.8658725e-05 -1.894511e-06 6.0066692e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351950 -198.17151 -198.17151 3.1711522e-06 -4.8658725e-05 -1.894511e-06 6.0066692e-05 -198.17151 0 351995 -198.17151 -198.17151 -2.528108e-06 -3.5650647e-06 -1.489067e-06 -2.5301923e-06 -198.17151 0 Loop time of 0.755998 on 1 procs for 45 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507675 -198.171507675 -198.171507675 Force two-norm initial, final = 2.57327e-07 1.54476e-08 Force max component initial, final = 1.92754e-07 1.14403e-08 Final line search alpha, max atom move = 1 1.14403e-08 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68955 | 0.68955 | 0.68955 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002285 | 0.002285 | 0.002285 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Other | | 0.06408 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 351995 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351995 -198.17151 -198.17151 6.4107124e-07 -5.2212213e-05 -3.3999499e-06 5.7535377e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351995 -198.17151 -198.17151 6.4107124e-07 -5.2212213e-05 -3.3999499e-06 5.7535377e-05 -198.17151 0 352000 -198.17151 -198.17151 4.8720529e-09 -1.3936544e-07 2.0550797e-07 -5.1526363e-08 -198.17151 0 352100 -198.17151 -198.17151 1.3024619e-09 -2.5334687e-08 4.3684504e-08 -1.4442431e-08 -198.17151 0 352200 -198.17151 -198.17151 1.9971893e-09 4.8415542e-10 2.5238524e-09 2.98356e-09 -198.17151 0 352300 -198.17151 -198.17151 -4.1769774e-10 -9.0528312e-10 -2.3812579e-10 -1.0968431e-10 -198.17151 0 352334 -198.17151 -198.17151 1.8199375e-10 1.1380195e-09 1.8589446e-10 -7.7793274e-10 -198.17151 0 Loop time of 5.60359 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507669 -198.171507669 -198.171507669 Force two-norm initial, final = 2.58734e-07 4.5835e-12 Force max component initial, final = 1.84631e-07 3.65191e-12 Final line search alpha, max atom move = 1 3.65191e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2195 | 5.2195 | 5.2195 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06992 | 0.06992 | 0.06992 | 0.0 | 1.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Other | | 0.3134 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352334 -198.17151 -198.17151 3.1683464e-06 -4.863756e-05 -1.9159036e-06 6.0058503e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352334 -198.17151 -198.17151 3.1683464e-06 -4.863756e-05 -1.9159036e-06 6.0058503e-05 -198.17151 0 352400 -198.17151 -198.17151 -6.8403994e-09 1.736859e-07 -1.5325199e-07 -4.0955114e-08 -198.17151 0 352500 -198.17151 -198.17151 -2.7352634e-09 -4.2849457e-09 -7.4110058e-09 3.4901612e-09 -198.17151 0 352535 -198.17151 -198.17151 3.3675712e-09 3.3550483e-09 5.3238588e-09 1.4238067e-09 -198.17151 0 Loop time of 3.32145 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507663 -198.171507663 -198.171507663 Force two-norm initial, final = 2.57268e-07 2.43823e-11 Force max component initial, final = 1.92728e-07 1.70843e-11 Final line search alpha, max atom move = 1 1.70843e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0883 | 3.0883 | 3.0883 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 3.13 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Other | | 0.1289 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352535 -198.17151 -198.17151 3.170509e-06 -4.8626909e-05 -1.9160023e-06 6.0054438e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352535 -198.17151 -198.17151 3.170509e-06 -4.8626909e-05 -1.9160023e-06 6.0054438e-05 -198.17151 0 352557 -198.17151 -198.17151 -1.3502678e-09 -1.8161865e-08 1.3272677e-08 8.383848e-10 -198.17151 0 Loop time of 0.35711 on 1 procs for 22 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507657 -198.171507657 -198.171507657 Force two-norm initial, final = 2.57237e-07 5.5142e-09 Force max component initial, final = 1.92715e-07 1.72979e-09 Final line search alpha, max atom move = 1 1.72979e-09 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33209 | 0.33209 | 0.33209 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.01 Other | | 0.02388 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352557 -198.17151 -198.17151 3.1647959e-06 -4.8639943e-05 -1.9133008e-06 6.0047631e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352557 -198.17151 -198.17151 3.1647959e-06 -4.8639943e-05 -1.9133008e-06 6.0047631e-05 -198.17151 0 352576 -198.17151 -198.17151 1.9191965e-08 1.4607113e-05 -1.7544143e-05 2.9946058e-06 -198.17151 0 Loop time of 0.30782 on 1 procs for 19 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507651 -198.171507651 -198.171507651 Force two-norm initial, final = 2.57306e-07 7.4364e-08 Force max component initial, final = 1.92693e-07 5.62993e-08 Final line search alpha, max atom move = 1 5.62993e-08 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28755 | 0.28755 | 0.28755 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Other | | 0.01929 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352576 -198.17151 -198.17151 3.1843346e-06 -3.4006156e-05 -1.9475919e-05 6.3035079e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352576 -198.17151 -198.17151 3.1843346e-06 -3.4006156e-05 -1.9475919e-05 6.3035079e-05 -198.17151 0 352600 -198.17151 -198.17151 2.3004416e-09 6.7488684e-07 7.8271613e-07 -1.4507016e-06 -198.17151 0 352647 -198.17151 -198.17151 1.3109031e-09 -7.6459169e-08 8.2767442e-08 -2.375564e-09 -198.17151 0 Loop time of 1.1743 on 1 procs for 71 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507645 -198.171507645 -198.171507645 Force two-norm initial, final = 2.47869e-07 1.69731e-09 Force max component initial, final = 2.0228e-07 5.02076e-10 Final line search alpha, max atom move = 0.5 2.51038e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 2.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Other | | 0.03125 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352647 -198.17151 -198.17151 3.1654299e-06 -4.8681296e-05 -1.8542278e-06 6.0031814e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352647 -198.17151 -198.17151 3.1654299e-06 -4.8681296e-05 -1.8542278e-06 6.0031814e-05 -198.17151 0 352651 -198.17151 -198.17151 1.854953e-08 -3.2431018e-08 9.8521608e-08 -1.0442001e-08 -198.17151 0 Loop time of 0.0696812 on 1 procs for 4 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507639 -198.171507639 -198.171507639 Force two-norm initial, final = 2.57272e-07 2.71457e-08 Force max component initial, final = 1.92643e-07 1.15369e-08 Final line search alpha, max atom move = 1 1.15369e-08 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068799 | 0.068799 | 0.068799 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.01 Other | | 0.0006559 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352651 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352651 -198.17151 -198.17151 3.1816588e-06 -4.8628848e-05 -1.8436964e-06 6.0017521e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352651 -198.17151 -198.17151 3.1816588e-06 -4.8628848e-05 -1.8436964e-06 6.0017521e-05 -198.17151 0 352700 -198.17151 -198.17151 -4.8590888e-06 -4.8399569e-06 -4.8172528e-06 -4.9200567e-06 -198.17151 0 352800 -198.17151 -198.17151 -9.3544413e-09 -1.0449624e-07 1.7820898e-08 5.8612016e-08 -198.17151 0 352900 -198.17151 -198.17151 -7.2529927e-09 -9.2377698e-09 3.2244581e-08 -4.4765789e-08 -198.17151 0 352901 -198.17151 -198.17151 -1.2359947e-07 -9.030895e-08 -2.1267885e-07 -6.7810612e-08 -198.17151 0 Loop time of 4.07276 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507633 -198.171507633 -198.171507633 Force two-norm initial, final = 2.58519e-07 7.91753e-10 Force max component initial, final = 1.92597e-07 6.82488e-10 Final line search alpha, max atom move = 1 6.82488e-10 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7568 | 3.7568 | 3.7568 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089741 | 0.089741 | 0.089741 | 0.0 | 2.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.02093 | 0.02093 | 0.02093 | 0.0 | 0.51 Other | | 0.2052 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 352901 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352901 -198.17151 -198.17151 3.038506e-06 -4.8678231e-05 -2.1601371e-06 5.9953886e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352901 -198.17151 -198.17151 3.038506e-06 -4.8678231e-05 -2.1601371e-06 5.9953886e-05 -198.17151 0 353000 -198.17151 -198.17151 2.1769662e-08 1.7704688e-08 1.7901453e-08 2.9702845e-08 -198.17151 0 353100 -198.17151 -198.17151 1.4573957e-08 1.0961851e-08 3.4348664e-08 -1.5886438e-09 -198.17151 0 353193 -198.17151 -198.17151 -9.7153242e-10 -1.0732097e-09 -1.0239396e-09 -8.1744788e-10 -198.17151 0 Loop time of 4.74779 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507626 -198.171507626 -198.171507626 Force two-norm initial, final = 2.57095e-07 6.81217e-12 Force max component initial, final = 1.92392e-07 3.44394e-12 Final line search alpha, max atom move = 1 3.44394e-12 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3708 | 4.3708 | 4.3708 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095772 | 0.095772 | 0.095772 | 0.0 | 2.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Other | | 0.2805 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 353193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353193 -198.17151 -198.17151 3.1601558e-06 -4.8580478e-05 -1.9536814e-06 6.0014626e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353193 -198.17151 -198.17151 3.1601558e-06 -4.8580478e-05 -1.9536814e-06 6.0014626e-05 -198.17151 0 353200 -198.17151 -198.17151 -3.1481821e-05 -2.7682294e-05 -5.6508562e-05 -1.0254608e-05 -198.17151 0 353235 -198.17151 -198.17151 -1.0192507e-08 1.3951733e-07 2.4262018e-07 -4.1271504e-07 -198.17151 0 Loop time of 0.685858 on 1 procs for 42 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150762 -198.17150762 -198.17150762 Force two-norm initial, final = 2.57053e-07 4.70521e-09 Force max component initial, final = 1.92587e-07 1.32441e-09 Final line search alpha, max atom move = 1 1.32441e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63643 | 0.63643 | 0.63643 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 0.31 Output | 0.020432 | 0.020432 | 0.020432 | 0.0 | 2.98 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Other | | 0.02682 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 353235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353235 -198.17151 -198.17151 3.1498911e-06 -4.8431501e-05 -1.7152615e-06 5.9596436e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353235 -198.17151 -198.17151 3.1498911e-06 -4.8431501e-05 -1.7152615e-06 5.9596436e-05 -198.17151 0 353300 -198.17151 -198.17151 -3.7387329e-07 -3.1064264e-07 -4.4448758e-07 -3.6648965e-07 -198.17151 0 353400 -198.17151 -198.17151 2.6087319e-07 5.8948681e-07 3.7163145e-07 -1.7849869e-07 -198.17151 0 353500 -198.17151 -198.17151 -5.279509e-08 3.9656178e-08 7.1662157e-08 -2.6970361e-07 -198.17151 0 353600 -198.17151 -198.17151 -5.0317755e-08 -1.1109346e-07 -1.0206657e-07 6.2206762e-08 -198.17151 0 353700 -198.17151 -198.17151 -1.0345291e-09 9.1493358e-10 3.5693763e-09 -7.5878973e-09 -198.17151 0 353706 -198.17151 -198.17151 -1.1079522e-09 2.9075509e-09 -2.7725082e-09 -3.4588993e-09 -198.17151 0 Loop time of 7.6912 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507614 -198.171507614 -198.171507614 Force two-norm initial, final = 2.55771e-07 1.88842e-11 Force max component initial, final = 1.91245e-07 1.10996e-11 Final line search alpha, max atom move = 1 1.10996e-11 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1503 | 7.1503 | 7.1503 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084547 | 0.084547 | 0.084547 | 0.0 | 1.10 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.01 Other | | 0.4552 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 353706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353706 -198.17151 -198.17151 3.1579772e-06 -4.8559611e-05 -1.9659275e-06 5.999947e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353706 -198.17151 -198.17151 3.1579772e-06 -4.8559611e-05 -1.9659275e-06 5.999947e-05 -198.17151 0 353800 -198.17151 -198.17151 8.8324996e-08 2.1478928e-07 -1.414807e-07 1.9166641e-07 -198.17151 0 353900 -198.17151 -198.17151 1.8394685e-08 4.2973984e-08 -3.103473e-08 4.3244801e-08 -198.17151 0 353912 -198.17151 -198.17151 5.4109156e-08 8.5247187e-08 2.9487682e-08 4.7592599e-08 -198.17151 0 Loop time of 3.40925 on 1 procs for 206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507608 -198.171507608 -198.171507608 Force two-norm initial, final = 2.56976e-07 3.31942e-10 Force max component initial, final = 1.92539e-07 2.73559e-10 Final line search alpha, max atom move = 1 2.73559e-10 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.09 | 3.09 | 3.09 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 3.05 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.01 Other | | 0.2148 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 353912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353912 -198.17151 -198.17151 3.2121544e-06 -4.8468878e-05 -1.9388743e-06 6.0044216e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353912 -198.17151 -198.17151 3.2121544e-06 -4.8468878e-05 -1.9388743e-06 6.0044216e-05 -198.17151 0 354000 -198.17151 -198.17151 1.9694278e-08 2.9719462e-08 7.4267577e-09 2.1936614e-08 -198.17151 0 354100 -198.17151 -198.17151 -1.3676514e-08 -6.2590973e-09 -2.2468136e-08 -1.2302309e-08 -198.17151 0 354200 -198.17151 -198.17151 2.8769857e-09 8.1774608e-09 5.8629733e-10 -1.3280098e-10 -198.17151 0 354300 -198.17151 -198.17151 5.605016e-11 1.4914411e-09 2.2621898e-10 -1.5495096e-09 -198.17151 0 354400 -198.17151 -198.17151 5.347316e-09 2.5828329e-09 1.4254966e-09 1.2033618e-08 -198.17151 0 354424 -198.17151 -198.17151 7.3342655e-09 1.3322506e-09 5.9363694e-09 1.4734177e-08 -198.17151 0 Loop time of 8.27148 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507602 -198.171507602 -198.171507602 Force two-norm initial, final = 2.56905e-07 5.45583e-11 Force max component initial, final = 1.92682e-07 4.72821e-11 Final line search alpha, max atom move = 1 4.72821e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6665 | 7.6665 | 7.6665 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 2.17 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.01 Other | | 0.424 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 354424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354424 -198.17151 -198.17151 3.1644019e-06 -4.8544288e-05 -1.9676421e-06 6.0005135e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354424 -198.17151 -198.17151 3.1644019e-06 -4.8544288e-05 -1.9676421e-06 6.0005135e-05 -198.17151 0 354500 -198.17151 -198.17151 -9.3293994e-07 -5.9326844e-08 -1.8163045e-06 -9.2318846e-07 -198.17151 0 354600 -198.17151 -198.17151 -1.1586206e-09 3.9788064e-09 -2.6201864e-09 -4.8344819e-09 -198.17151 0 354605 -198.17151 -198.17151 -2.24358e-10 1.2130404e-08 -2.2573679e-09 -1.054611e-08 -198.17151 0 Loop time of 3.00521 on 1 procs for 181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507596 -198.171507596 -198.171507596 Force two-norm initial, final = 2.5696e-07 5.5965e-11 Force max component initial, final = 1.92557e-07 3.89266e-11 Final line search alpha, max atom move = 1 3.89266e-11 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7398 | 2.7398 | 2.7398 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08239 | 0.08239 | 0.08239 | 0.0 | 2.74 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Other | | 0.1826 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 354605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354605 -198.17151 -198.17151 3.1558046e-06 -4.8525059e-05 -1.9810895e-06 5.9973562e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354605 -198.17151 -198.17151 3.1558046e-06 -4.8525059e-05 -1.9810895e-06 5.9973562e-05 -198.17151 0 354700 -198.17151 -198.17151 -1.4664693e-08 -3.5346715e-08 9.5485001e-09 -1.8195863e-08 -198.17151 0 354783 -198.17151 -198.17151 -5.1212244e-12 1.8486736e-09 6.5277076e-10 -2.516808e-09 -198.17151 0 Loop time of 2.93945 on 1 procs for 178 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150759 -198.17150759 -198.17150759 Force two-norm initial, final = 2.56847e-07 1.74542e-11 Force max component initial, final = 1.92456e-07 8.07646e-12 Final line search alpha, max atom move = 1 8.07646e-12 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7846 | 2.7846 | 2.7846 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088909 | 0.0088909 | 0.0088909 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Other | | 0.1456 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 354783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354783 -198.17151 -198.17151 3.1550169e-06 -4.8526869e-05 -1.9834008e-06 5.9975321e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354783 -198.17151 -198.17151 3.1550169e-06 -4.8526869e-05 -1.9834008e-06 5.9975321e-05 -198.17151 0 354800 -198.17151 -198.17151 -1.527536e-07 -8.7123913e-08 -5.0064468e-07 1.2950779e-07 -198.17151 0 354900 -198.17151 -198.17151 -9.3044922e-09 5.6740076e-09 -2.0358989e-08 -1.3228495e-08 -198.17151 0 354919 -198.17151 -198.17151 -1.435468e-09 -3.1237523e-09 -1.3771191e-09 1.9446724e-10 -198.17151 0 Loop time of 2.2397 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507584 -198.171507584 -198.171507584 Force two-norm initial, final = 2.56854e-07 1.48999e-11 Force max component initial, final = 1.92461e-07 1.00241e-11 Final line search alpha, max atom move = 1 1.00241e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1298 | 2.1298 | 2.1298 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068455 | 0.0068455 | 0.0068455 | 0.0 | 0.31 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Other | | 0.1027 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 354919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354919 -198.17151 -198.17151 3.1525617e-06 -4.8523399e-05 -1.9906732e-06 5.9971757e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354919 -198.17151 -198.17151 3.1525617e-06 -4.8523399e-05 -1.9906732e-06 5.9971757e-05 -198.17151 0 355000 -198.17151 -198.17151 -4.5882684e-08 -8.3719442e-07 -2.9250753e-07 9.920539e-07 -198.17151 0 355100 -198.17151 -198.17151 -2.3199372e-10 -1.6001219e-10 -8.4959017e-09 7.9599327e-09 -198.17151 0 355200 -198.17151 -198.17151 6.8832956e-10 6.3946203e-09 -1.4779783e-09 -2.8516534e-09 -198.17151 0 355249 -198.17151 -198.17151 -2.0614948e-10 8.0834801e-09 -3.9666865e-09 -4.7352419e-09 -198.17151 0 Loop time of 5.42478 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507578 -198.171507578 -198.171507578 Force two-norm initial, final = 2.5684e-07 3.3782e-11 Force max component initial, final = 1.9245e-07 2.59399e-11 Final line search alpha, max atom move = 1 2.59399e-11 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0791 | 5.0791 | 5.0791 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15929 | 0.15929 | 0.15929 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.1856 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 355249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355249 -198.17151 -198.17151 3.1527843e-06 -4.8503739e-05 -1.9984688e-06 5.9960561e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355249 -198.17151 -198.17151 3.1527843e-06 -4.8503739e-05 -1.9984688e-06 5.9960561e-05 -198.17151 0 355300 -198.17151 -198.17151 -1.1081807e-08 3.2343768e-06 1.3547917e-06 -4.6224139e-06 -198.17151 0 355355 -198.17151 -198.17151 2.1584295e-09 2.2393045e-09 1.7195973e-09 2.5163867e-09 -198.17151 0 Loop time of 1.73513 on 1 procs for 106 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507572 -198.171507572 -198.171507572 Force two-norm initial, final = 2.56775e-07 2.06259e-11 Force max component initial, final = 1.92414e-07 8.0751e-12 Final line search alpha, max atom move = 1 8.0751e-12 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025579 | 0.025579 | 0.025579 | 0.0 | 1.47 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Other | | 0.07733 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 355355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355355 -198.17151 -198.17151 3.1541447e-06 -4.8501136e-05 -1.9979991e-06 5.9961569e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355355 -198.17151 -198.17151 3.1541447e-06 -4.8501136e-05 -1.9979991e-06 5.9961569e-05 -198.17151 0 355400 -198.17151 -198.17151 -1.2473946e-06 -2.4447251e-06 -1.8045955e-06 5.0713676e-07 -198.17151 0 355472 -198.17151 -198.17151 -1.3490826e-08 -5.1556966e-09 -1.7834078e-08 -1.7482704e-08 -198.17151 0 Loop time of 1.90933 on 1 procs for 117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507565 -198.171507565 -198.171507565 Force two-norm initial, final = 2.56774e-07 9.29076e-11 Force max component initial, final = 1.92417e-07 5.72297e-11 Final line search alpha, max atom move = 1 5.72297e-11 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8079 | 1.8079 | 1.8079 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046523 | 0.046523 | 0.046523 | 0.0 | 2.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Other | | 0.05467 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 355472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355472 -198.17151 -198.17151 3.1374585e-06 -4.8500092e-05 -2.0228251e-06 5.9935292e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355472 -198.17151 -198.17151 3.1374585e-06 -4.8500092e-05 -2.0228251e-06 5.9935292e-05 -198.17151 0 355500 -198.17151 -198.17151 1.9573353e-08 2.5555133e-07 2.4793428e-07 -4.4476555e-07 -198.17151 0 355586 -198.17151 -198.17151 -2.780674e-09 -3.7296423e-09 -2.8562904e-09 -1.7560893e-09 -198.17151 0 Loop time of 1.86173 on 1 procs for 114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507559 -198.171507559 -198.171507559 Force two-norm initial, final = 2.56712e-07 2.03697e-11 Force max component initial, final = 1.92333e-07 1.19685e-11 Final line search alpha, max atom move = 1 1.19685e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055575 | 0.0055575 | 0.0055575 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Other | | 0.1357 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 355586 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355586 -198.17151 -198.17151 3.1471917e-06 -4.8490166e-05 -2.0130404e-06 5.9944781e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355586 -198.17151 -198.17151 3.1471917e-06 -4.8490166e-05 -2.0130404e-06 5.9944781e-05 -198.17151 0 355600 -198.17151 -198.17151 2.7076755e-07 -2.2472831e-06 2.4683157e-06 5.9127003e-07 -198.17151 0 355700 -198.17151 -198.17151 -2.1553913e-09 -5.0461906e-09 -4.1001507e-09 2.6801673e-09 -198.17151 0 355715 -198.17151 -198.17151 -2.3525117e-09 -4.1874344e-09 -5.5690738e-09 2.698973e-09 -198.17151 0 Loop time of 2.15757 on 1 procs for 129 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507553 -198.171507553 -198.171507553 Force two-norm initial, final = 2.56712e-07 2.85641e-11 Force max component initial, final = 1.92363e-07 1.78712e-11 Final line search alpha, max atom move = 1 1.78712e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9919 | 1.9919 | 1.9919 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 2.00 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Other | | 0.1221 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 355715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355715 -198.17151 -198.17151 3.1465743e-06 -4.8482166e-05 -2.0210015e-06 5.9942891e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355715 -198.17151 -198.17151 3.1465743e-06 -4.8482166e-05 -2.0210015e-06 5.9942891e-05 -198.17151 0 355800 -198.17151 -198.17151 2.0514903e-08 -3.5172192e-07 2.4257354e-07 1.7069308e-07 -198.17151 0 355900 -198.17151 -198.17151 -2.6802391e-09 1.4480402e-08 -9.5601729e-09 -1.2960946e-08 -198.17151 0 355986 -198.17151 -198.17151 7.2608551e-09 1.4638641e-08 4.7289982e-09 2.4149265e-09 -198.17151 0 Loop time of 4.45731 on 1 procs for 271 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 = -198.171507547 -198.171507547 -198.171507547 Force two-norm initial, final = 2.56693e-07 5.3214e-11 Force max component initial, final = 1.92357e-07 4.69755e-11 Final line search alpha, max atom move = 1 4.69755e-11 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1444 | 4.1444 | 4.1444 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 0.76 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.01 Other | | 0.2784 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 355986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355986 -198.17151 -198.17151 3.1551743e-06 -4.8454914e-05 -2.0159476e-06 5.9936385e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355986 -198.17151 -198.17151 3.1551743e-06 -4.8454914e-05 -2.0159476e-06 5.9936385e-05 -198.17151 0 356000 -198.17151 -198.17151 1.0120216e-07 -3.9088046e-06 1.5546395e-06 2.6577717e-06 -198.17151 0 356099 -198.17151 -198.17151 -2.7364076e-07 -7.8205588e-10 -7.0886478e-08 -7.4925375e-07 -198.17151 0 Loop time of 1.86314 on 1 procs for 113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507541 -198.171507541 -198.171507541 Force two-norm initial, final = 2.56622e-07 2.99486e-09 Force max component initial, final = 1.92336e-07 2.40436e-09 Final line search alpha, max atom move = 1 2.40436e-09 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6807 | 1.6807 | 1.6807 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042338 | 0.042338 | 0.042338 | 0.0 | 2.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Other | | 0.1398 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356099 -198.17151 -198.17151 2.8732419e-06 -4.8461903e-05 -2.0967987e-06 5.9178428e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356099 -198.17151 -198.17151 2.8732419e-06 -4.8461903e-05 -2.0967987e-06 5.9178428e-05 -198.17151 0 356100 -198.17151 -198.17151 -2.6622169e-06 -2.532266e-06 4.0944773e-06 -9.548862e-06 -198.17151 0 356200 -198.17151 -198.17151 7.2739684e-09 1.5289347e-08 -5.995718e-09 1.2528277e-08 -198.17151 0 356266 -198.17151 -198.17151 -5.0407754e-10 -2.3822809e-10 -2.4669483e-09 1.1929438e-09 -198.17151 0 Loop time of 2.75774 on 1 procs for 167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507535 -198.171507535 -198.171507535 Force two-norm initial, final = 2.54885e-07 1.06041e-11 Force max component initial, final = 1.89904e-07 7.91646e-12 Final line search alpha, max atom move = 1 7.91646e-12 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5276 | 2.5276 | 2.5276 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085668 | 0.085668 | 0.085668 | 0.0 | 3.11 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Other | | 0.144 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356266 -198.17151 -198.17151 3.1454235e-06 -4.8452806e-05 -2.0335671e-06 5.9922643e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356266 -198.17151 -198.17151 3.1454235e-06 -4.8452806e-05 -2.0335671e-06 5.9922643e-05 -198.17151 0 356300 -198.17151 -198.17151 1.832409e-06 7.2954115e-07 1.0062183e-06 3.7614675e-06 -198.17151 0 356302 -198.17151 -198.17151 -1.0208158e-07 7.0779892e-09 -1.7476255e-08 -2.9584648e-07 -198.17151 0 Loop time of 0.59197 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507529 -198.171507529 -198.171507529 Force two-norm initial, final = 2.56587e-07 3.56868e-09 Force max component initial, final = 1.92292e-07 1.43442e-09 Final line search alpha, max atom move = 0.5 7.17211e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56407 | 0.56407 | 0.56407 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.02596 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356302 -198.17151 -198.17151 3.0427906e-06 -4.8437087e-05 -2.0538439e-06 5.9619302e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356302 -198.17151 -198.17151 3.0427906e-06 -4.8437087e-05 -2.0538439e-06 5.9619302e-05 -198.17151 0 356382 -198.17151 -198.17151 -6.9313554e-08 -1.9907468e-07 -4.0278249e-07 3.939165e-07 -198.17151 0 Loop time of 1.31869 on 1 procs for 80 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507523 -198.171507523 -198.171507523 Force two-norm initial, final = 2.55849e-07 1.91988e-09 Force max component initial, final = 1.91319e-07 1.29253e-09 Final line search alpha, max atom move = 1 1.29253e-09 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020508 | 0.020508 | 0.020508 | 0.0 | 1.56 Other | | 0.07356 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356382 -198.17151 -198.17151 3.0745612e-06 -4.8634774e-05 -2.4443371e-06 6.0302795e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356382 -198.17151 -198.17151 3.0745612e-06 -4.8634774e-05 -2.4443371e-06 6.0302795e-05 -198.17151 0 356400 -198.17151 -198.17151 3.5744764e-07 1.4061484e-06 4.6841202e-06 -5.0179257e-06 -198.17151 0 356500 -198.17151 -198.17151 3.0871672e-09 1.5996723e-09 1.3606979e-09 6.3011314e-09 -198.17151 0 356580 -198.17151 -198.17151 -4.5204683e-11 1.2019503e-09 -1.508528e-09 1.7096365e-10 -198.17151 0 Loop time of 3.24909 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507517 -198.171507517 -198.171507517 Force two-norm initial, final = 2.57893e-07 7.99345e-12 Force max component initial, final = 1.93512e-07 4.84088e-12 Final line search alpha, max atom move = 1 4.84088e-12 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0453 | 3.0453 | 3.0453 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050538 | 0.050538 | 0.050538 | 0.0 | 1.56 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Other | | 0.1528 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356580 -198.17151 -198.17151 3.1427984e-06 -4.8426018e-05 -2.048343e-06 5.9902756e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356580 -198.17151 -198.17151 3.1427984e-06 -4.8426018e-05 -2.048343e-06 5.9902756e-05 -198.17151 0 356600 -198.17151 -198.17151 3.3064225e-07 -9.7035035e-08 1.0402612e-07 9.8493566e-07 -198.17151 0 356700 -198.17151 -198.17151 -6.550071e-08 -6.6542858e-08 -6.6516173e-08 -6.3443098e-08 -198.17151 0 356800 -198.17151 -198.17151 -2.7210361e-07 -3.3694468e-07 -4.3147328e-07 -4.7892871e-08 -198.17151 0 356884 -198.17151 -198.17151 6.1668297e-09 8.1413658e-09 7.6816512e-09 2.6774723e-09 -198.17151 0 Loop time of 4.91685 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507511 -198.171507511 -198.171507511 Force two-norm initial, final = 2.56488e-07 4.7256e-11 Force max component initial, final = 1.92228e-07 2.61257e-11 Final line search alpha, max atom move = 1 2.61257e-11 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5936 | 4.5936 | 4.5936 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056486 | 0.056486 | 0.056486 | 0.0 | 1.15 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.020964 | 0.020964 | 0.020964 | 0.0 | 0.43 Other | | 0.2458 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356884 -198.17151 -198.17151 3.1480093e-06 -4.8410671e-05 -2.0443329e-06 5.9899032e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356884 -198.17151 -198.17151 3.1480093e-06 -4.8410671e-05 -2.0443329e-06 5.9899032e-05 -198.17151 0 356900 -198.17151 -198.17151 3.5709275e-06 3.4997308e-06 3.6157506e-06 3.5973011e-06 -198.17151 0 356920 -198.17151 -198.17151 -1.9885326e-08 -1.3497595e-08 -1.9473443e-08 -2.668494e-08 -198.17151 0 Loop time of 0.608261 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507505 -198.171507505 -198.171507505 Force two-norm initial, final = 2.5645e-07 3.45183e-09 Force max component initial, final = 1.92216e-07 1.43988e-09 Final line search alpha, max atom move = 0.5 7.19941e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Other | | 0.02594 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 356920 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356920 -198.17151 -198.17151 3.1209193e-06 -4.8423879e-05 -2.0767514e-06 5.9863388e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356920 -198.17151 -198.17151 3.1209193e-06 -4.8423879e-05 -2.0767514e-06 5.9863388e-05 -198.17151 0 357000 -198.17151 -198.17151 5.8836117e-08 2.5811657e-08 2.7609131e-08 1.2308756e-07 -198.17151 0 357026 -198.17151 -198.17151 -3.081438e-09 1.2272131e-09 -9.6099694e-09 -8.6155775e-10 -198.17151 0 Loop time of 1.76048 on 1 procs for 106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507499 -198.171507499 -198.171507499 Force two-norm initial, final = 2.56417e-07 3.15668e-11 Force max component initial, final = 1.92102e-07 3.08385e-11 Final line search alpha, max atom move = 1 3.08385e-11 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6408 | 1.6408 | 1.6408 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06239 | 0.06239 | 0.06239 | 0.0 | 3.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Other | | 0.05703 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357026 -198.17151 -198.17151 3.1367388e-06 -4.8400651e-05 -2.072098e-06 5.9882965e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357026 -198.17151 -198.17151 3.1367388e-06 -4.8400651e-05 -2.072098e-06 5.9882965e-05 -198.17151 0 357093 -198.17151 -198.17151 6.8890961e-09 1.717554e-08 9.9096824e-09 -6.417934e-09 -198.17151 0 Loop time of 1.12542 on 1 procs for 67 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507493 -198.171507493 -198.171507493 Force two-norm initial, final = 2.56392e-07 1.83861e-09 Force max component initial, final = 1.92165e-07 4.46902e-10 Final line search alpha, max atom move = 0.5 2.23451e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Other | | 0.08375 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357093 -198.17151 -198.17151 3.1456785e-06 -4.8376265e-05 -2.057846e-06 5.9871147e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357093 -198.17151 -198.17151 3.1456785e-06 -4.8376265e-05 -2.057846e-06 5.9871147e-05 -198.17151 0 357100 -198.17151 -198.17151 2.1980513e-06 -5.1018971e-06 1.6543218e-05 -4.8471669e-06 -198.17151 0 357164 -198.17151 -198.17151 -1.5083294e-09 4.8182629e-08 -2.4929119e-08 -2.7778498e-08 -198.17151 0 Loop time of 1.17877 on 1 procs for 71 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507487 -198.171507487 -198.171507487 Force two-norm initial, final = 2.56312e-07 7.70311e-10 Force max component initial, final = 1.92127e-07 2.27419e-10 Final line search alpha, max atom move = 1 2.27419e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035334 | 0.0035334 | 0.0035334 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Other | | 0.06404 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357164 -198.17151 -198.17151 3.1362832e-06 -4.833675e-05 -2.0978804e-06 5.984348e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357164 -198.17151 -198.17151 3.1362832e-06 -4.833675e-05 -2.0978804e-06 5.984348e-05 -198.17151 0 357200 -198.17151 -198.17151 -6.9455943e-06 -6.0307138e-06 -7.9604276e-06 -6.8456416e-06 -198.17151 0 357278 -198.17151 -198.17151 1.9584549e-08 -1.9039432e-08 5.6202519e-08 2.1590561e-08 -198.17151 0 Loop time of 1.87743 on 1 procs for 114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507481 -198.171507481 -198.171507481 Force two-norm initial, final = 2.5621e-07 2.05894e-10 Force max component initial, final = 1.92038e-07 1.80354e-10 Final line search alpha, max atom move = 1 1.80354e-10 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7313 | 1.7313 | 1.7313 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 1.39 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Other | | 0.1196 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357278 -198.17151 -198.17151 3.1563487e-06 -4.8395556e-05 -2.021968e-06 5.988657e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357278 -198.17151 -198.17151 3.1563487e-06 -4.8395556e-05 -2.021968e-06 5.988657e-05 -198.17151 0 357300 -198.17151 -198.17151 -8.5446737e-08 3.9446984e-07 1.2765596e-07 -7.7846601e-07 -198.17151 0 357400 -198.17151 -198.17151 2.6441053e-08 4.8349367e-08 3.4826506e-09 2.7491142e-08 -198.17151 0 357500 -198.17151 -198.17151 2.8454976e-09 6.8792635e-09 -8.9923769e-11 1.747153e-09 -198.17151 0 357505 -198.17151 -198.17151 8.9209123e-13 3.1629569e-09 -5.0586478e-09 1.8983672e-09 -198.17151 0 Loop time of 3.76104 on 1 procs for 227 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507475 -198.171507475 -198.171507475 Force two-norm initial, final = 2.56387e-07 2.03706e-11 Force max component initial, final = 1.92176e-07 1.62332e-11 Final line search alpha, max atom move = 1 1.62332e-11 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4453 | 3.4453 | 3.4453 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088722 | 0.088722 | 0.088722 | 0.0 | 2.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.01 Other | | 0.2265 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357505 -198.17151 -198.17151 3.1357594e-06 -4.8364877e-05 -2.0884823e-06 5.9860638e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357505 -198.17151 -198.17151 3.1357594e-06 -4.8364877e-05 -2.0884823e-06 5.9860638e-05 -198.17151 0 357573 -198.17151 -198.17151 -1.6900463e-08 -3.9848824e-06 4.0891076e-06 -1.5492659e-07 -198.17151 0 Loop time of 1.13108 on 1 procs for 68 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507469 -198.171507469 -198.171507469 Force two-norm initial, final = 2.5627e-07 1.83995e-08 Force max component initial, final = 1.92093e-07 1.3122e-08 Final line search alpha, max atom move = 1 1.3122e-08 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034072 | 0.0034072 | 0.0034072 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Other | | 0.0677 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357573 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357573 -198.17151 -198.17151 3.1178433e-06 -5.2344498e-05 2.0004454e-06 5.9697582e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357573 -198.17151 -198.17151 3.1178433e-06 -5.2344498e-05 2.0004454e-06 5.9697582e-05 -198.17151 0 357600 -198.17151 -198.17151 9.3589623e-08 9.4229953e-08 9.98286e-08 8.6710317e-08 -198.17151 0 357700 -198.17151 -198.17151 3.6247478e-10 3.1721458e-09 -5.2162457e-10 -1.5630969e-09 -198.17151 0 357729 -198.17151 -198.17151 -3.2770943e-10 -6.0833706e-10 -3.2762087e-10 -4.7170354e-11 -198.17151 0 Loop time of 2.5866 on 1 procs for 156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507462 -198.171507462 -198.171507462 Force two-norm initial, final = 2.6382e-07 5.41124e-12 Force max component initial, final = 1.9157e-07 1.95216e-12 Final line search alpha, max atom move = 1 1.95216e-12 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3954 | 2.3954 | 2.3954 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048497 | 0.048497 | 0.048497 | 0.0 | 1.87 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.1423 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 357729 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357729 -198.17151 -198.17151 3.1334019e-06 -4.8351777e-05 -2.0941722e-06 5.9846156e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357729 -198.17151 -198.17151 3.1334019e-06 -4.8351777e-05 -2.0941722e-06 5.9846156e-05 -198.17151 0 357800 -198.17151 -198.17151 -3.4063505e-07 3.0137017e-06 -4.1388871e-06 1.0328026e-07 -198.17151 0 357900 -198.17151 -198.17151 -1.9370297e-09 -2.6040386e-09 -5.6199828e-10 -2.6450521e-09 -198.17151 0 358000 -198.17151 -198.17151 -6.5800975e-09 -7.2811549e-09 -6.0011708e-09 -6.4579666e-09 -198.17151 0 358017 -198.17151 -198.17151 -1.4238696e-10 -6.7735287e-10 2.2398152e-10 2.6210467e-11 -198.17151 0 Loop time of 4.75105 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507456 -198.171507456 -198.171507456 Force two-norm initial, final = 2.56209e-07 2.72919e-12 Force max component initial, final = 1.92047e-07 2.17363e-12 Final line search alpha, max atom move = 1 2.17363e-12 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3739 | 4.3739 | 4.3739 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07149 | 0.07149 | 0.07149 | 0.0 | 1.50 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.01 Other | | 0.305 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358017 -198.17151 -198.17151 3.1325829e-06 -4.8343354e-05 -2.0988959e-06 5.9839998e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358017 -198.17151 -198.17151 3.1325829e-06 -4.8343354e-05 -2.0988959e-06 5.9839998e-05 -198.17151 0 358036 -198.17151 -198.17151 -7.1876417e-07 -1.898499e-06 -1.2268789e-06 9.6908542e-07 -198.17151 0 Loop time of 0.322768 on 1 procs for 19 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 = -198.17150745 -198.17150745 -198.17150745 Force two-norm initial, final = 2.56178e-07 9.97269e-09 Force max component initial, final = 1.92027e-07 6.0923e-09 Final line search alpha, max atom move = 1 6.0923e-09 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3025 | 0.3025 | 0.3025 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Other | | 0.01925 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358036 -198.17151 -198.17151 2.4129209e-06 -5.0232748e-05 -3.3312181e-06 6.0802729e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358036 -198.17151 -198.17151 2.4129209e-06 -5.0232748e-05 -3.3312181e-06 6.0802729e-05 -198.17151 0 358100 -198.17151 -198.17151 2.3433901e-07 6.9083258e-07 8.6410316e-07 -8.5191872e-07 -198.17151 0 358198 -198.17151 -198.17151 4.4604621e-09 6.013269e-09 4.454013e-09 2.9141043e-09 -198.17151 0 Loop time of 2.64317 on 1 procs for 162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507444 -198.171507444 -198.171507444 Force two-norm initial, final = 2.62399e-07 3.42389e-11 Force max component initial, final = 1.95116e-07 1.92966e-11 Final line search alpha, max atom move = 1 1.92966e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4146 | 2.4146 | 2.4146 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 1.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Other | | 0.1836 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358198 -198.17151 -198.17151 3.1351475e-06 -4.8319761e-05 -2.1051056e-06 5.9830309e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358198 -198.17151 -198.17151 3.1351475e-06 -4.8319761e-05 -2.1051056e-06 5.9830309e-05 -198.17151 0 358200 -198.17151 -198.17151 2.7018257e-05 4.7679919e-05 2.0390053e-06 3.1335845e-05 -198.17151 0 358214 -198.17151 -198.17151 1.8883294e-05 1.8952087e-05 1.8852676e-05 1.884512e-05 -198.17151 0 Loop time of 0.261489 on 1 procs for 16 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 = -198.171507438 -198.171507438 -198.171507438 Force two-norm initial, final = 2.56111e-07 1.05138e-07 Force max component initial, final = 1.91996e-07 6.08174e-08 Final line search alpha, max atom move = 1 6.08174e-08 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23777 | 0.23777 | 0.23777 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Other | | 0.02284 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358214 -198.17151 -198.17151 2.2012974e-05 -2.9365231e-05 1.6737899e-05 7.8666253e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358214 -198.17151 -198.17151 2.2012974e-05 -2.9365231e-05 1.6737899e-05 7.8666253e-05 -198.17151 0 358300 -198.17151 -198.17151 7.4138193e-09 5.7082512e-08 -5.2007224e-08 1.716617e-08 -198.17151 0 358400 -198.17151 -198.17151 -1.3409549e-09 -5.8011217e-09 5.11917e-09 -3.3409132e-09 -198.17151 0 358435 -198.17151 -198.17151 -7.1113962e-09 -1.1236588e-08 -4.738754e-09 -5.3588463e-09 -198.17151 0 Loop time of 3.64133 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507432 -198.171507432 -198.171507432 Force two-norm initial, final = 2.83141e-07 4.34449e-11 Force max component initial, final = 2.52441e-07 3.60583e-11 Final line search alpha, max atom move = 1 3.60583e-11 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4085 | 3.4085 | 3.4085 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031417 | 0.031417 | 0.031417 | 0.0 | 0.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Other | | 0.2009 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358435 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358435 -198.17151 -198.17151 3.121556e-06 -4.8320105e-05 -2.1247709e-06 5.9809544e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358435 -198.17151 -198.17151 3.121556e-06 -4.8320105e-05 -2.1247709e-06 5.9809544e-05 -198.17151 0 358460 -198.17151 -198.17151 4.0707262e-08 2.0317583e-07 -1.3314389e-07 5.2089847e-08 -198.17151 0 Loop time of 0.421094 on 1 procs for 25 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507426 -198.171507426 -198.171507426 Force two-norm initial, final = 2.56061e-07 5.07021e-09 Force max component initial, final = 1.91929e-07 1.44123e-09 Final line search alpha, max atom move = 1 1.44123e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41588 | 0.41588 | 0.41588 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Other | | 0.003911 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358460 -198.17151 -198.17151 3.168384e-06 -4.809722e-05 -2.2583451e-06 5.9860717e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358460 -198.17151 -198.17151 3.168384e-06 -4.809722e-05 -2.2583451e-06 5.9860717e-05 -198.17151 0 358500 -198.17151 -198.17151 3.6667569e-06 -2.3985513e-07 2.2818173e-06 8.9583084e-06 -198.17151 0 358566 -198.17151 -198.17151 1.2600596e-09 3.3332797e-09 -4.941787e-09 5.3886862e-09 -198.17151 0 Loop time of 1.76367 on 1 procs for 106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150742 -198.17150742 -198.17150742 Force two-norm initial, final = 2.5581e-07 2.59077e-11 Force max component initial, final = 1.92093e-07 1.72923e-11 Final line search alpha, max atom move = 1 1.72923e-11 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6806 | 1.6806 | 1.6806 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 1.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Other | | 0.05711 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358566 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358566 -198.17151 -198.17151 3.1279074e-06 -4.828864e-05 -2.135368e-06 5.980773e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358566 -198.17151 -198.17151 3.1279074e-06 -4.828864e-05 -2.135368e-06 5.980773e-05 -198.17151 0 358600 -198.17151 -198.17151 1.6078339e-06 -1.0052609e-06 -5.4970983e-07 6.3784724e-06 -198.17151 0 358700 -198.17151 -198.17151 -2.669683e-08 9.4774498e-08 -1.141384e-07 -6.072659e-08 -198.17151 0 358756 -198.17151 -198.17151 -1.1752198e-09 -1.6892016e-10 -1.8535053e-09 -1.503234e-09 -198.17151 0 Loop time of 3.12819 on 1 procs for 190 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507414 -198.171507414 -198.171507414 Force two-norm initial, final = 2.55997e-07 2.14676e-11 Force max component initial, final = 1.91923e-07 5.94791e-12 Final line search alpha, max atom move = 1 5.94791e-12 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8522 | 2.8522 | 2.8522 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 0.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Other | | 0.2456 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358756 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358756 -198.17151 -198.17151 3.1244647e-06 -4.8283675e-05 -2.1375134e-06 5.9794583e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358756 -198.17151 -198.17151 3.1244647e-06 -4.8283675e-05 -2.1375134e-06 5.9794583e-05 -198.17151 0 358791 -198.17151 -198.17151 3.1781683e-09 1.3377926e-08 3.9596436e-08 -4.3439857e-08 -198.17151 0 Loop time of 0.589239 on 1 procs for 35 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507408 -198.171507408 -198.171507408 Force two-norm initial, final = 2.55954e-07 3.44195e-09 Force max component initial, final = 1.91881e-07 1.43155e-09 Final line search alpha, max atom move = 0.5 7.15774e-10 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56157 | 0.56157 | 0.56157 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Other | | 0.02583 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358791 -198.17151 -198.17151 3.1278037e-06 -4.8261641e-05 -2.1013188e-06 5.9746371e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358791 -198.17151 -198.17151 3.1278037e-06 -4.8261641e-05 -2.1013188e-06 5.9746371e-05 -198.17151 0 358800 -198.17151 -198.17151 2.3197051e-07 -6.7862997e-07 2.0093884e-07 1.1736026e-06 -198.17151 0 358884 -198.17151 -198.17151 1.8202344e-08 1.8786349e-08 1.7102387e-08 1.8718296e-08 -198.17151 0 Loop time of 1.55051 on 1 procs for 93 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507402 -198.171507402 -198.171507402 Force two-norm initial, final = 2.5582e-07 1.01488e-10 Force max component initial, final = 1.91727e-07 6.02855e-11 Final line search alpha, max atom move = 1 6.02855e-11 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Other | | 0.08775 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358884 -198.17151 -198.17151 3.1417965e-06 -4.8247786e-05 -2.1290876e-06 5.9802263e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358884 -198.17151 -198.17151 3.1417965e-06 -4.8247786e-05 -2.1290876e-06 5.9802263e-05 -198.17151 0 358900 -198.17151 -198.17151 -6.7901586e-07 -6.8667474e-07 -6.6497109e-07 -6.8540176e-07 -198.17151 0 358959 -198.17151 -198.17151 -2.5294074e-08 -4.065537e-08 -1.2864637e-08 -2.2362216e-08 -198.17151 0 Loop time of 1.22624 on 1 procs for 75 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507396 -198.171507396 -198.171507396 Force two-norm initial, final = 2.55903e-07 1.61092e-09 Force max component initial, final = 1.91906e-07 5.11956e-10 Final line search alpha, max atom move = 0.5 2.55978e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.113 | 1.113 | 1.113 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 1.97 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Other | | 0.08895 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 358959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358959 -198.17151 -198.17151 3.0973021e-06 -4.8298777e-05 -2.1642245e-06 5.9754908e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358959 -198.17151 -198.17151 3.0973021e-06 -4.8298777e-05 -2.1642245e-06 5.9754908e-05 -198.17151 0 359000 -198.17151 -198.17151 1.5957028e-06 4.5507855e-07 2.7647631e-06 1.5672669e-06 -198.17151 0 359006 -198.17151 -198.17151 1.1172957e-07 8.6510282e-07 -9.5633373e-07 4.2641963e-07 -198.17151 0 Loop time of 0.75541 on 1 procs for 47 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150739 -198.17150739 -198.17150739 Force two-norm initial, final = 2.55911e-07 6.15376e-09 Force max component initial, final = 1.91754e-07 3.06888e-09 Final line search alpha, max atom move = 1 3.06888e-09 Iterations, force evaluations = 47 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68451 | 0.68451 | 0.68451 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Other | | 0.06844 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 359006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359006 -198.17151 -198.17151 3.2333059e-06 -4.7384541e-05 -3.112938e-06 6.0197397e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359006 -198.17151 -198.17151 3.2333059e-06 -4.7384541e-05 -3.112938e-06 6.0197397e-05 -198.17151 0 359100 -198.17151 -198.17151 1.6601765e-10 -1.1869355e-08 4.6529722e-09 7.7144357e-09 -198.17151 0 359200 -198.17151 -198.17151 -6.3809794e-09 -1.2565925e-08 -1.526985e-08 8.6928366e-09 -198.17151 0 359300 -198.17151 -198.17151 4.340789e-10 6.2012024e-09 2.0218444e-09 -6.9208102e-09 -198.17151 0 359377 -198.17151 -198.17151 3.1496046e-10 4.378282e-10 8.83669e-11 4.1868628e-10 -198.17151 0 Loop time of 6.14194 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507384 -198.171507384 -198.171507384 Force two-norm initial, final = 2.55336e-07 2.25101e-12 Force max component initial, final = 1.93174e-07 1.40499e-12 Final line search alpha, max atom move = 1 1.40499e-12 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6897 | 5.6897 | 5.6897 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07967 | 0.07967 | 0.07967 | 0.0 | 1.30 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.3716 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 359377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359377 -198.17151 -198.17151 3.1208946e-06 -4.8240768e-05 -2.1617485e-06 5.97652e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359377 -198.17151 -198.17151 3.1208946e-06 -4.8240768e-05 -2.1617485e-06 5.97652e-05 -198.17151 0 359400 -198.17151 -198.17151 6.9869551e-08 -5.1226662e-07 -2.7539918e-07 9.9727445e-07 -198.17151 0 359500 -198.17151 -198.17151 5.8227734e-09 1.285952e-08 2.6538753e-08 -2.1929952e-08 -198.17151 0 359561 -198.17151 -198.17151 -5.6535364e-10 -1.0158923e-09 -6.1472856e-10 -6.5440047e-11 -198.17151 0 Loop time of 3.03777 on 1 procs for 184 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507378 -198.171507378 -198.171507378 Force two-norm initial, final = 2.55802e-07 7.56183e-12 Force max component initial, final = 1.91787e-07 3.26001e-12 Final line search alpha, max atom move = 1 3.26001e-12 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8773 | 2.8773 | 2.8773 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029573 | 0.029573 | 0.029573 | 0.0 | 0.97 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.01 Other | | 0.1304 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 359561 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359561 -198.17151 -198.17151 3.119017e-06 -4.8233735e-05 -2.1676507e-06 5.9758437e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359561 -198.17151 -198.17151 3.119017e-06 -4.8233735e-05 -2.1676507e-06 5.9758437e-05 -198.17151 0 359600 -198.17151 -198.17151 1.6840081e-08 4.699858e-08 4.8719646e-08 -4.5197983e-08 -198.17151 0 359700 -198.17151 -198.17151 6.0770764e-09 7.0076026e-10 1.190134e-08 5.6291288e-09 -198.17151 0 359800 -198.17151 -198.17151 1.4707611e-09 1.9539967e-10 1.9877382e-09 2.2291456e-09 -198.17151 0 359872 -198.17151 -198.17151 1.1381404e-09 1.0500501e-09 1.6022267e-09 7.6214444e-10 -198.17151 0 Loop time of 5.08768 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507372 -198.171507372 -198.171507372 Force two-norm initial, final = 2.55772e-07 6.63716e-12 Force max component initial, final = 1.91765e-07 5.14156e-12 Final line search alpha, max atom move = 1 5.14156e-12 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7833 | 4.7833 | 4.7833 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052047 | 0.052047 | 0.052047 | 0.0 | 1.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.01 Other | | 0.2515 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 359872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359872 -198.17151 -198.17151 3.119694e-06 -4.8223228e-05 -2.17067e-06 5.975298e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359872 -198.17151 -198.17151 3.119694e-06 -4.8223228e-05 -2.17067e-06 5.975298e-05 -198.17151 0 359900 -198.17151 -198.17151 1.2331533e-05 1.1601638e-05 1.1625369e-05 1.3767593e-05 -198.17151 0 359966 -198.17151 -198.17151 1.1375759e-07 2.2525081e-07 -5.5293358e-09 1.215513e-07 -198.17151 0 Loop time of 1.5496 on 1 procs for 94 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507366 -198.171507366 -198.171507366 Force two-norm initial, final = 2.55739e-07 8.24255e-10 Force max component initial, final = 1.91748e-07 7.22832e-10 Final line search alpha, max atom move = 1 7.22832e-10 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046353 | 0.0046353 | 0.0046353 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Other | | 0.05521 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 359966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359966 -198.17151 -198.17151 3.2313003e-06 -4.7990569e-05 -2.1830269e-06 5.9867497e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359966 -198.17151 -198.17151 3.2313003e-06 -4.7990569e-05 -2.1830269e-06 5.9867497e-05 -198.17151 0 360000 -198.17151 -198.17151 8.5534595e-09 -9.1644386e-08 -8.3485959e-08 2.0079072e-07 -198.17151 0 360100 -198.17151 -198.17151 -2.7406839e-09 -4.1316969e-09 -8.6075178e-09 4.5171629e-09 -198.17151 0 360200 -198.17151 -198.17151 4.0720614e-10 1.1560594e-09 -5.9885715e-10 6.6441619e-10 -198.17151 0 360270 -198.17151 -198.17151 2.3181101e-10 3.7588982e-10 1.4197184e-10 1.7757136e-10 -198.17151 0 Loop time of 4.98437 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150736 -198.17150736 -198.17150736 Force two-norm initial, final = 2.55567e-07 1.89984e-12 Force max component initial, final = 1.92115e-07 1.20623e-12 Final line search alpha, max atom move = 1 1.20623e-12 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6116 | 4.6116 | 4.6116 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 0.63 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.01 Other | | 0.3406 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 360270 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360270 -198.17151 -198.17151 3.1167379e-06 -4.8207012e-05 -2.1825933e-06 5.9739819e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360270 -198.17151 -198.17151 3.1167379e-06 -4.8207012e-05 -2.1825933e-06 5.9739819e-05 -198.17151 0 360300 -198.17151 -198.17151 1.0298881e-07 -2.4844858e-06 -2.3721485e-06 5.1656008e-06 -198.17151 0 360400 -198.17151 -198.17151 -1.4232694e-09 -3.2064258e-09 -1.0548985e-08 9.4856022e-09 -198.17151 0 360500 -198.17151 -198.17151 -2.4433551e-10 -7.4712201e-11 -9.9323797e-10 3.3494363e-10 -198.17151 0 360567 -198.17151 -198.17151 3.6843056e-10 1.4552615e-09 -4.4540665e-10 9.5436801e-11 -198.17151 0 Loop time of 4.84853 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507354 -198.171507354 -198.171507354 Force two-norm initial, final = 2.55677e-07 5.80479e-12 Force max component initial, final = 1.91706e-07 4.66995e-12 Final line search alpha, max atom move = 1 4.66995e-12 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4247 | 4.4247 | 4.4247 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071735 | 0.071735 | 0.071735 | 0.0 | 1.48 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.00 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.01 Other | | 0.3513 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 360567 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360567 -198.17151 -198.17151 3.1158533e-06 -4.8197503e-05 -2.1884699e-06 5.9733533e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360567 -198.17151 -198.17151 3.1158533e-06 -4.8197503e-05 -2.1884699e-06 5.9733533e-05 -198.17151 0 360600 -198.17151 -198.17151 4.3494093e-09 -1.3240086e-07 1.3072329e-07 1.4725804e-08 -198.17151 0 360601 -198.17151 -198.17151 9.4901162e-08 4.176572e-06 -4.2093448e-06 3.1747635e-07 -198.17151 0 Loop time of 0.565162 on 1 procs for 34 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507348 -198.171507348 -198.171507348 Force two-norm initial, final = 2.55643e-07 1.93261e-08 Force max component initial, final = 1.91685e-07 1.35078e-08 Final line search alpha, max atom move = 1 1.35078e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52133 | 0.52133 | 0.52133 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Other | | 0.04202 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 360601 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360601 -198.17151 -198.17151 3.2093702e-06 -4.4013911e-05 -6.4025766e-06 6.0044599e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360601 -198.17151 -198.17151 3.2093702e-06 -4.4013911e-05 -6.4025766e-06 6.0044599e-05 -198.17151 0 360700 -198.17151 -198.17151 6.9769463e-09 -5.0222867e-09 -3.1842961e-08 5.7796087e-08 -198.17151 0 360800 -198.17151 -198.17151 -2.2589617e-09 -1.8271088e-09 -1.5544913e-09 -3.3952851e-09 -198.17151 0 360875 -198.17151 -198.17151 1.0343274e-09 -3.0201815e-10 1.1831862e-09 2.2218141e-09 -198.17151 0 Loop time of 4.49493 on 1 procs for 274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507342 -198.171507342 -198.171507342 Force two-norm initial, final = 2.4929e-07 8.32207e-12 Force max component initial, final = 1.92684e-07 7.12982e-12 Final line search alpha, max atom move = 1 7.12982e-12 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2023 | 4.2023 | 4.2023 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07066 | 0.07066 | 0.07066 | 0.0 | 1.57 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.01 Other | | 0.2213 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 360875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360875 -198.17151 -198.17151 3.1145182e-06 -4.8182285e-05 -2.1972603e-06 5.97231e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360875 -198.17151 -198.17151 3.1145182e-06 -4.8182285e-05 -2.1972603e-06 5.97231e-05 -198.17151 0 360900 -198.17151 -198.17151 3.1577921e-08 4.6667326e-08 1.7409282e-08 3.0657156e-08 -198.17151 0 361000 -198.17151 -198.17151 -8.9966759e-09 -4.3683199e-09 -9.9507361e-09 -1.2670972e-08 -198.17151 0 361100 -198.17151 -198.17151 -3.6132153e-09 -8.4624668e-10 -5.8074114e-09 -4.1859878e-09 -198.17151 0 361195 -198.17151 -198.17151 -1.4151619e-10 1.5578814e-10 -3.5674459e-10 -2.235921e-10 -198.17151 0 Loop time of 5.29675 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507336 -198.171507336 -198.171507336 Force two-norm initial, final = 2.55589e-07 1.81161e-12 Force max component initial, final = 1.91652e-07 1.1448e-12 Final line search alpha, max atom move = 1 1.1448e-12 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8837 | 4.8837 | 4.8837 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093383 | 0.093383 | 0.093383 | 0.0 | 1.76 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.3189 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 361195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361195 -198.17151 -198.17151 3.1122908e-06 -4.8173422e-05 -2.2040411e-06 5.9714335e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361195 -198.17151 -198.17151 3.1122908e-06 -4.8173422e-05 -2.2040411e-06 5.9714335e-05 -198.17151 0 361200 -198.17151 -198.17151 5.2651944e-07 -8.8014076e-09 4.847637e-07 1.103596e-06 -198.17151 0 361272 -198.17151 -198.17151 3.9191953e-08 -2.122178e-08 1.0075538e-07 3.8042261e-08 -198.17151 0 Loop time of 1.26801 on 1 procs for 77 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150733 -198.17150733 -198.17150733 Force two-norm initial, final = 2.55552e-07 2.47096e-09 Force max component initial, final = 1.91624e-07 6.09156e-10 Final line search alpha, max atom move = 0.5 3.04578e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 1.92 Output | 0.020501 | 0.020501 | 0.020501 | 0.0 | 1.62 Modify | 0.016464 | 0.016464 | 0.016464 | 0.0 | 1.30 Other | | 0.03216 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 361272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361272 -198.17151 -198.17151 3.1506293e-06 -4.8186337e-05 -2.1081385e-06 5.9746364e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361272 -198.17151 -198.17151 3.1506293e-06 -4.8186337e-05 -2.1081385e-06 5.9746364e-05 -198.17151 0 361300 -198.17151 -198.17151 -3.1222971e-06 -3.0685907e-06 -3.2739799e-06 -3.0243207e-06 -198.17151 0 361400 -198.17151 -198.17151 -1.0853347e-07 -8.8313765e-08 -3.8790552e-08 -1.9849611e-07 -198.17151 0 361500 -198.17151 -198.17151 -8.3863467e-09 6.7542532e-09 -1.025103e-08 -2.1662263e-08 -198.17151 0 361553 -198.17151 -198.17151 -1.6988306e-11 -1.0286331e-10 -1.6093591e-11 6.7991988e-11 -198.17151 0 Loop time of 4.63649 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507324 -198.171507324 -198.171507324 Force two-norm initial, final = 2.55583e-07 9.40786e-13 Force max component initial, final = 1.91727e-07 3.30089e-13 Final line search alpha, max atom move = 1 3.30089e-13 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2768 | 4.2768 | 4.2768 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095505 | 0.095505 | 0.095505 | 0.0 | 2.06 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.01 Other | | 0.2636 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 361553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361553 -198.17151 -198.17151 3.1104302e-06 -4.81567e-05 -2.2141418e-06 5.9702132e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361553 -198.17151 -198.17151 3.1104302e-06 -4.81567e-05 -2.2141418e-06 5.9702132e-05 -198.17151 0 361600 -198.17151 -198.17151 -2.2630991e-06 -6.8610694e-06 -9.8589889e-06 9.9307611e-06 -198.17151 0 361670 -198.17151 -198.17151 2.2042104e-09 1.2656062e-08 -2.3006412e-10 -5.8133669e-09 -198.17151 0 Loop time of 1.92956 on 1 procs for 117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507318 -198.171507318 -198.171507318 Force two-norm initial, final = 2.5549e-07 4.704e-11 Force max component initial, final = 1.91585e-07 4.06134e-11 Final line search alpha, max atom move = 1 4.06134e-11 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046541 | 0.046541 | 0.046541 | 0.0 | 2.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Other | | 0.1201 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 361670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361670 -198.17151 -198.17151 3.1116327e-06 -4.8135534e-05 -2.2196009e-06 5.9690033e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361670 -198.17151 -198.17151 3.1116327e-06 -4.8135534e-05 -2.2196009e-06 5.9690033e-05 -198.17151 0 361700 -198.17151 -198.17151 -2.9186421e-08 -7.4737355e-07 -4.7995889e-07 1.1397732e-06 -198.17151 0 361780 -198.17151 -198.17151 6.7899228e-10 6.580249e-09 -1.5968809e-09 -2.9463913e-09 -198.17151 0 Loop time of 1.82635 on 1 procs for 110 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 = -198.171507312 -198.171507312 -198.171507312 Force two-norm initial, final = 2.5542e-07 2.89415e-11 Force max component initial, final = 1.91546e-07 2.11161e-11 Final line search alpha, max atom move = 1 2.11161e-11 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6733 | 1.6733 | 1.6733 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062478 | 0.062478 | 0.062478 | 0.0 | 3.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Other | | 0.09032 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 361780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361780 -198.17151 -198.17151 3.1090955e-06 -4.8133135e-05 -2.2261613e-06 5.9686583e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361780 -198.17151 -198.17151 3.1090955e-06 -4.8133135e-05 -2.2261613e-06 5.9686583e-05 -198.17151 0 361800 -198.17151 -198.17151 -4.9362091e-07 -4.9944212e-07 -4.9370908e-07 -4.8771154e-07 -198.17151 0 361873 -198.17151 -198.17151 -1.6245741e-09 -2.5964547e-08 1.219037e-08 8.9004547e-09 -198.17151 0 Loop time of 1.50609 on 1 procs for 93 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507306 -198.171507306 -198.171507306 Force two-norm initial, final = 2.55407e-07 9.7099e-11 Force max component initial, final = 1.91535e-07 8.33204e-11 Final line search alpha, max atom move = 1 8.33204e-11 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4056 | 1.4056 | 1.4056 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 1.65 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Other | | 0.07531 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 361873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361873 -198.17151 -198.17151 3.1057717e-06 -4.81572e-05 -2.2176399e-06 5.9692155e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361873 -198.17151 -198.17151 3.1057717e-06 -4.81572e-05 -2.2176399e-06 5.9692155e-05 -198.17151 0 361900 -198.17151 -198.17151 6.8576808e-07 6.9679547e-07 6.9837906e-07 6.6212971e-07 -198.17151 0 362000 -198.17151 -198.17151 -2.4700383e-08 -2.4126223e-07 1.2648884e-07 4.0672243e-08 -198.17151 0 362100 -198.17151 -198.17151 -5.734521e-10 5.3210978e-10 -1.1044449e-09 -1.1480212e-09 -198.17151 0 362200 -198.17151 -198.17151 -2.2404314e-10 -2.3773309e-10 -3.641808e-10 -7.0215526e-11 -198.17151 0 362251 -198.17151 -198.17151 -4.9066917e-10 -2.7196129e-10 -2.6017386e-10 -9.3987237e-10 -198.17151 0 Loop time of 6.16256 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715073 -198.1715073 -198.1715073 Force two-norm initial, final = 2.55467e-07 3.38457e-12 Force max component initial, final = 1.91553e-07 3.01606e-12 Final line search alpha, max atom move = 1 3.01606e-12 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6534 | 5.6534 | 5.6534 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 2.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.3552 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362251 -198.17151 -198.17151 3.1058876e-06 -4.8123087e-05 -2.2352912e-06 5.9676042e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362251 -198.17151 -198.17151 3.1058876e-06 -4.8123087e-05 -2.2352912e-06 5.9676042e-05 -198.17151 0 362300 -198.17151 -198.17151 2.9594642e-06 6.541158e-06 3.5733071e-06 -1.2360724e-06 -198.17151 0 362400 -198.17151 -198.17151 5.9126441e-07 -4.8136039e-08 2.6211423e-07 1.559815e-06 -198.17151 0 362457 -198.17151 -198.17151 1.2567191e-06 1.4461161e-06 1.9682845e-06 3.5575683e-07 -198.17151 0 Loop time of 3.38933 on 1 procs for 206 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507295 -198.171507295 -198.171507295 Force two-norm initial, final = 2.55363e-07 8.25335e-09 Force max component initial, final = 1.91501e-07 6.31624e-09 Final line search alpha, max atom move = 1 6.31624e-09 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1147 | 3.1147 | 3.1147 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 3.19 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.01 Other | | 0.1662 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362457 -198.17151 -198.17151 4.3620947e-06 -4.6668229e-05 -2.7199589e-07 6.002651e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362457 -198.17151 -198.17151 4.3620947e-06 -4.6668229e-05 -2.7199589e-07 6.002651e-05 -198.17151 0 362500 -198.17151 -198.17151 -3.0342867e-08 -2.4261326e-07 -1.9031644e-07 3.4190109e-07 -198.17151 0 362502 -198.17151 -198.17151 7.4273518e-07 6.5640883e-07 8.2570156e-07 7.4609516e-07 -198.17151 0 Loop time of 0.733251 on 1 procs for 45 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507289 -198.171507289 -198.171507289 Force two-norm initial, final = 2.53328e-07 5.79672e-09 Force max component initial, final = 1.92626e-07 2.64968e-09 Final line search alpha, max atom move = 1 2.64968e-09 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66297 | 0.66297 | 0.66297 | 0.0 | 90.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.30 Output | 0.020327 | 0.020327 | 0.020327 | 0.0 | 2.77 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Other | | 0.04765 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362502 -198.17151 -198.17151 3.8471193e-06 -4.7449452e-05 -1.4197765e-06 6.0410586e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362502 -198.17151 -198.17151 3.8471193e-06 -4.7449452e-05 -1.4197765e-06 6.0410586e-05 -198.17151 0 362514 -198.17151 -198.17151 7.4471041e-07 -3.9230192e-07 -1.0192914e-05 1.2819347e-05 -198.17151 0 Loop time of 0.209674 on 1 procs for 12 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 = -198.171507283 -198.171507283 -198.171507283 Force two-norm initial, final = 2.55874e-07 5.33384e-08 Force max component initial, final = 1.93858e-07 4.11374e-08 Final line search alpha, max atom move = 1 4.11374e-08 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20719 | 0.20719 | 0.20719 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Other | | 0.00186 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362514 -198.17151 -198.17151 3.8480674e-06 -4.8489713e-05 -1.2443625e-05 7.2477541e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362514 -198.17151 -198.17151 3.8480674e-06 -4.8489713e-05 -1.2443625e-05 7.2477541e-05 -198.17151 0 362600 -198.17151 -198.17151 -5.1994223e-08 -6.3789255e-08 -1.1311872e-07 2.092531e-08 -198.17151 0 362696 -198.17151 -198.17151 1.8658244e-10 3.7150309e-10 2.1967202e-10 -3.1427802e-11 -198.17151 0 Loop time of 2.96617 on 1 procs for 182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507277 -198.171507277 -198.171507277 Force two-norm initial, final = 2.90895e-07 2.39864e-12 Force max component initial, final = 2.32581e-07 1.19216e-12 Final line search alpha, max atom move = 1 1.19216e-12 Iterations, force evaluations = 182 363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6558 | 2.6558 | 2.6558 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 3.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.01 Other | | 0.2032 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362696 -198.17151 -198.17151 3.102501e-06 -4.8088602e-05 -2.2557665e-06 5.9651872e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362696 -198.17151 -198.17151 3.102501e-06 -4.8088602e-05 -2.2557665e-06 5.9651872e-05 -198.17151 0 362700 -198.17151 -198.17151 1.8929947e-08 -3.3472471e-08 9.9990483e-08 -9.7281721e-09 -198.17151 0 362715 -198.17151 -198.17151 -1.0187366e-06 -7.8846895e-06 2.6380808e-06 2.190399e-06 -198.17151 0 Loop time of 0.307954 on 1 procs for 19 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507271 -198.171507271 -198.171507271 Force two-norm initial, final = 2.55239e-07 2.83724e-08 Force max component initial, final = 1.91423e-07 2.5302e-08 Final line search alpha, max atom move = 1 2.5302e-08 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26314 | 0.26314 | 0.26314 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.01 Other | | 0.04377 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362715 -198.17151 -198.17151 2.0825584e-06 -5.5965232e-05 3.7686876e-07 6.1836038e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362715 -198.17151 -198.17151 2.0825584e-06 -5.5965232e-05 3.7686876e-07 6.1836038e-05 -198.17151 0 362717 -198.17151 -198.17151 1.8080635e-05 3.902349e-05 -1.3106921e-05 2.8325336e-05 -198.17151 0 Loop time of 0.04791 on 1 procs for 2 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507265 -198.171507265 -198.171507265 Force two-norm initial, final = 2.76248e-07 1.73342e-07 Force max component initial, final = 1.98432e-07 1.25227e-07 Final line search alpha, max atom move = 1 1.25227e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027006 | 0.027006 | 0.027006 | 0.0 | 56.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01 Other | | 0.02076 | | | 43.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 362717 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362717 -198.17151 -198.17151 2.1180933e-05 -9.0485832e-06 -1.5373353e-05 8.7964736e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362717 -198.17151 -198.17151 2.1180933e-05 -9.0485832e-06 -1.5373353e-05 8.7964736e-05 -198.17151 0 362800 -198.17151 -198.17151 5.2108765e-06 -1.080028e-06 1.1734721e-05 4.9779364e-06 -198.17151 0 362900 -198.17151 -198.17151 4.2122897e-07 4.6130348e-07 4.4570758e-07 3.5667585e-07 -198.17151 0 363000 -198.17151 -198.17151 1.093064e-07 2.1167039e-07 -3.8926423e-09 1.2014144e-07 -198.17151 0 363100 -198.17151 -198.17151 7.8862909e-09 3.8844565e-08 -3.4195633e-08 1.900994e-08 -198.17151 0 363142 -198.17151 -198.17151 -1.5942124e-09 1.7223956e-09 8.8925967e-10 -7.3942924e-09 -198.17151 0 Loop time of 6.96497 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507259 -198.171507259 -198.171507259 Force two-norm initial, final = 3.17574e-07 4.50115e-11 Force max component initial, final = 2.82279e-07 2.37283e-11 Final line search alpha, max atom move = 1 2.37283e-11 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4823 | 6.4823 | 6.4823 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14337 | 0.14337 | 0.14337 | 0.0 | 2.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.01 Other | | 0.3383 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 363142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363142 -198.17151 -198.17151 3.0976917e-06 -4.8061918e-05 -2.2707678e-06 5.9625761e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363142 -198.17151 -198.17151 3.0976917e-06 -4.8061918e-05 -2.2707678e-06 5.9625761e-05 -198.17151 0 363147 -198.17151 -198.17151 -2.3234143e-07 -3.6122367e-07 -3.1692162e-07 -1.8878998e-08 -198.17151 0 Loop time of 0.0926249 on 1 procs for 5 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 = -198.171507253 -198.171507253 -198.171507253 Force two-norm initial, final = 2.55125e-07 1.81479e-08 Force max component initial, final = 1.9134e-07 7.53555e-09 Final line search alpha, max atom move = 1 7.53555e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091576 | 0.091576 | 0.091576 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Other | | 0.0007768 | | | 0.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 363147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363147 -198.17151 -198.17151 2.8659508e-06 -4.8416346e-05 -2.5938114e-06 5.960801e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363147 -198.17151 -198.17151 2.8659508e-06 -4.8416346e-05 -2.5938114e-06 5.960801e-05 -198.17151 0 363200 -198.17151 -198.17151 1.7863156e-06 7.1247304e-07 6.2566643e-07 4.0208072e-06 -198.17151 0 363300 -198.17151 -198.17151 -1.067718e-09 -1.7682513e-09 6.7417933e-10 -2.1090821e-09 -198.17151 0 363400 -198.17151 -198.17151 1.6008893e-09 1.1965762e-09 1.144538e-09 2.4615535e-09 -198.17151 0 363500 -198.17151 -198.17151 -7.2626697e-10 -1.1761528e-09 -3.5041927e-10 -6.522289e-10 -198.17151 0 363503 -198.17151 -198.17151 -1.7302197e-09 -2.0067701e-09 -1.9830708e-09 -1.2008181e-09 -198.17151 0 Loop time of 5.84048 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507247 -198.171507247 -198.171507247 Force two-norm initial, final = 2.5644e-07 9.87327e-12 Force max component initial, final = 1.91283e-07 6.43974e-12 Final line search alpha, max atom move = 1 6.43974e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4781 | 5.4781 | 5.4781 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074617 | 0.074617 | 0.074617 | 0.0 | 1.28 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.01 Other | | 0.2869 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 363503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363503 -198.17151 -198.17151 3.0955375e-06 -4.8048692e-05 -2.2840956e-06 5.96194e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363503 -198.17151 -198.17151 3.0955375e-06 -4.8048692e-05 -2.2840956e-06 5.96194e-05 -198.17151 0 363600 -198.17151 -198.17151 6.3297035e-08 6.6845855e-08 1.0612701e-08 1.1243255e-07 -198.17151 0 363602 -198.17151 -198.17151 -2.2714431e-08 -8.0521004e-08 -4.1315266e-08 5.3692978e-08 -198.17151 0 Loop time of 1.63848 on 1 procs for 99 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 = -198.171507241 -198.171507241 -198.171507241 Force two-norm initial, final = 2.55086e-07 3.39967e-10 Force max component initial, final = 1.91319e-07 2.58393e-10 Final line search alpha, max atom move = 1 2.58393e-10 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 1.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Other | | 0.09261 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 363602 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363602 -198.17151 -198.17151 3.0735591e-06 -4.8118751e-05 -2.328652e-06 5.9668081e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363602 -198.17151 -198.17151 3.0735591e-06 -4.8118751e-05 -2.328652e-06 5.9668081e-05 -198.17151 0 363688 -198.17151 -198.17151 -2.7402172e-09 -1.8914505e-08 -4.4446193e-09 1.5138473e-08 -198.17151 0 Loop time of 1.39286 on 1 procs for 86 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 = -198.171507235 -198.171507235 -198.171507235 Force two-norm initial, final = 2.55343e-07 1.4206e-10 Force max component initial, final = 1.91475e-07 6.06968e-11 Final line search alpha, max atom move = 1 6.06968e-11 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Other | | 0.02925 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 363688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363688 -198.17151 -198.17151 3.0924884e-06 -4.8048717e-05 -2.2969803e-06 5.9623163e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363688 -198.17151 -198.17151 3.0924884e-06 -4.8048717e-05 -2.2969803e-06 5.9623163e-05 -198.17151 0 363700 -198.17151 -198.17151 -1.5560646e-07 8.8302507e-07 4.0795649e-07 -1.757801e-06 -198.17151 0 363800 -198.17151 -198.17151 4.1773571e-06 6.2519287e-06 1.4229238e-06 4.857219e-06 -198.17151 0 363900 -198.17151 -198.17151 1.0009599e-07 6.5086993e-09 1.6798817e-07 1.2579111e-07 -198.17151 0 364000 -198.17151 -198.17151 1.1404881e-08 3.7227504e-08 -3.4522979e-08 3.1510118e-08 -198.17151 0 364100 -198.17151 -198.17151 -8.5950322e-09 2.2634426e-09 -1.9442965e-08 -8.605574e-09 -198.17151 0 364200 -198.17151 -198.17151 6.6080539e-10 2.6868833e-09 3.4027941e-09 -4.1072612e-09 -198.17151 0 364203 -198.17151 -198.17151 -9.5674319e-10 -7.9255525e-10 -3.6274719e-10 -1.7149271e-09 -198.17151 0 Loop time of 8.44924 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507229 -198.171507229 -198.171507229 Force two-norm initial, final = 2.55097e-07 6.92216e-12 Force max component initial, final = 1.91331e-07 5.50321e-12 Final line search alpha, max atom move = 1 5.50321e-12 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7765 | 7.7765 | 7.7765 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24195 | 0.24195 | 0.24195 | 0.0 | 2.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.4296 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364203 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364203 -198.17151 -198.17151 3.0932644e-06 -4.8022125e-05 -2.2981558e-06 5.9600074e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364203 -198.17151 -198.17151 3.0932644e-06 -4.8022125e-05 -2.2981558e-06 5.9600074e-05 -198.17151 0 364279 -198.17151 -198.17151 5.5621114e-09 4.8769901e-08 5.3551394e-09 -3.7438706e-08 -198.17151 0 Loop time of 1.25211 on 1 procs for 76 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507223 -198.171507223 -198.171507223 Force two-norm initial, final = 2.54988e-07 1.71287e-09 Force max component initial, final = 1.91257e-07 4.90268e-10 Final line search alpha, max atom move = 0.5 2.45134e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Other | | 0.0322 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364279 -198.17151 -198.17151 3.098769e-06 -4.7964093e-05 -2.2976618e-06 5.9558062e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364279 -198.17151 -198.17151 3.098769e-06 -4.7964093e-05 -2.2976618e-06 5.9558062e-05 -198.17151 0 364300 -198.17151 -198.17151 -1.1130794e-05 -1.5793502e-05 -6.1068965e-06 -1.1491983e-05 -198.17151 0 364315 -198.17151 -198.17151 8.8541619e-09 -3.8456446e-08 -1.6393746e-08 8.1412678e-08 -198.17151 0 Loop time of 0.588424 on 1 procs for 36 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507217 -198.171507217 -198.171507217 Force two-norm initial, final = 2.54884e-07 3.50067e-09 Force max component initial, final = 1.91122e-07 1.40956e-09 Final line search alpha, max atom move = 0.5 7.04781e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56048 | 0.56048 | 0.56048 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.02597 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364315 -198.17151 -198.17151 3.1010848e-06 -4.8042832e-05 -2.3246182e-06 5.9670705e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364315 -198.17151 -198.17151 3.1010848e-06 -4.8042832e-05 -2.3246182e-06 5.9670705e-05 -198.17151 0 364400 -198.17151 -198.17151 -1.262543e-09 -4.6082941e-08 1.3032193e-08 2.926312e-08 -198.17151 0 364500 -198.17151 -198.17151 -2.33048e-09 -1.5227823e-09 -3.8511626e-09 -1.6174951e-09 -198.17151 0 364600 -198.17151 -198.17151 8.1319755e-10 8.3924269e-10 7.9279273e-10 8.0755724e-10 -198.17151 0 364622 -198.17151 -198.17151 3.8796076e-10 1.3464895e-10 9.5174957e-11 9.3405837e-10 -198.17151 0 Loop time of 5.05779 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507211 -198.171507211 -198.171507211 Force two-norm initial, final = 2.55222e-07 3.20138e-12 Force max component initial, final = 1.91484e-07 2.9974e-12 Final line search alpha, max atom move = 1 2.9974e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7134 | 4.7134 | 4.7134 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 2.56 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.2142 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364622 -198.17151 -198.17151 3.0915578e-06 -4.7995834e-05 -2.3134297e-06 5.9583938e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364622 -198.17151 -198.17151 3.0915578e-06 -4.7995834e-05 -2.3134297e-06 5.9583938e-05 -198.17151 0 364700 -198.17151 -198.17151 1.1283423e-07 2.7708421e-06 -2.9821997e-06 5.4986029e-07 -198.17151 0 364791 -198.17151 -198.17151 -2.444445e-09 -9.1420637e-10 -2.6517698e-09 -3.7673588e-09 -198.17151 0 Loop time of 2.76864 on 1 procs for 169 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 = -198.171507205 -198.171507205 -198.171507205 Force two-norm initial, final = 2.54899e-07 1.9104e-11 Force max component initial, final = 1.91205e-07 1.20895e-11 Final line search alpha, max atom move = 1 1.20895e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5789 | 2.5789 | 2.5789 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065463 | 0.065463 | 0.065463 | 0.0 | 2.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Other | | 0.1239 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364791 -198.17151 -198.17151 3.0877337e-06 -4.7988387e-05 -2.3213711e-06 5.9572959e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364791 -198.17151 -198.17151 3.0877337e-06 -4.7988387e-05 -2.3213711e-06 5.9572959e-05 -198.17151 0 364800 -198.17151 -198.17151 1.645142e-08 -8.8545732e-07 7.2757618e-07 2.072354e-07 -198.17151 0 364811 -198.17151 -198.17151 2.8392583e-09 -7.0745027e-07 7.6440106e-07 -4.8433013e-08 -198.17151 0 Loop time of 0.330036 on 1 procs for 20 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 = -198.171507199 -198.171507199 -198.171507199 Force two-norm initial, final = 2.54859e-07 6.95395e-09 Force max component initial, final = 1.9117e-07 2.45297e-09 Final line search alpha, max atom move = 1 2.45297e-09 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30545 | 0.30545 | 0.30545 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.01 Other | | 0.0235 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364811 -198.17151 -198.17151 3.0919969e-06 -4.8686461e-05 -1.5595514e-06 5.9522003e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364811 -198.17151 -198.17151 3.0919969e-06 -4.8686461e-05 -1.5595514e-06 5.9522003e-05 -198.17151 0 364900 -198.17151 -198.17151 2.3965528e-09 1.3808473e-09 4.5562544e-09 1.2525568e-09 -198.17151 0 364952 -198.17151 -198.17151 7.5815418e-09 -1.0276103e-08 1.5392951e-08 1.7627777e-08 -198.17151 0 Loop time of 2.30617 on 1 procs for 141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507194 -198.171507194 -198.171507194 Force two-norm initial, final = 2.56118e-07 9.09524e-11 Force max component initial, final = 1.91007e-07 5.65677e-11 Final line search alpha, max atom move = 1 5.65677e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1876 | 2.1876 | 2.1876 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 1.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Other | | 0.09487 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 364952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364952 -198.17151 -198.17151 3.0957379e-06 -4.7980872e-05 -2.3137449e-06 5.958183e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364952 -198.17151 -198.17151 3.0957379e-06 -4.7980872e-05 -2.3137449e-06 5.958183e-05 -198.17151 0 365000 -198.17151 -198.17151 -1.3476513e-06 -1.5695326e-06 -1.1914823e-06 -1.281939e-06 -198.17151 0 365030 -198.17151 -198.17151 1.1851834e-07 1.4927858e-07 6.4791989e-08 1.4148446e-07 -198.17151 0 Loop time of 1.27147 on 1 procs for 78 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507188 -198.171507188 -198.171507188 Force two-norm initial, final = 2.54866e-07 1.48214e-09 Force max component initial, final = 1.91199e-07 4.79036e-10 Final line search alpha, max atom move = 0.5 2.39518e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060843 | 0.060843 | 0.060843 | 0.0 | 4.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Other | | 0.01167 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 365030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365030 -198.17151 -198.17151 3.2056545e-06 -4.781282e-05 -2.2695866e-06 5.969937e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365030 -198.17151 -198.17151 3.2056545e-06 -4.781282e-05 -2.2695866e-06 5.969937e-05 -198.17151 0 365092 -198.17151 -198.17151 2.4911646e-06 3.6268085e-06 2.2905643e-06 1.5561209e-06 -198.17151 0 Loop time of 1.01238 on 1 procs for 62 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507182 -198.171507182 -198.171507182 Force two-norm initial, final = 2.54798e-07 1.47866e-08 Force max component initial, final = 1.91576e-07 1.16385e-08 Final line search alpha, max atom move = 1 1.16385e-08 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90598 | 0.90598 | 0.90598 | 0.0 | 89.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030789 | 0.0030789 | 0.0030789 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Other | | 0.1032 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 365092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365092 -198.17151 -198.17151 5.5772774e-06 -4.4326851e-05 -4.9076497e-08 6.110776e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365092 -198.17151 -198.17151 5.5772774e-06 -4.4326851e-05 -4.9076497e-08 6.110776e-05 -198.17151 0 365100 -198.17151 -198.17151 2.2236425e-08 3.0079151e-06 -2.1118873e-06 -8.293185e-07 -198.17151 0 365165 -198.17151 -198.17151 6.9652675e-10 1.8676753e-08 1.1642171e-08 -2.8229344e-08 -198.17151 0 Loop time of 1.17586 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507176 -198.171507176 -198.171507176 Force two-norm initial, final = 2.51663e-07 7.20205e-10 Force max component initial, final = 1.96095e-07 1.72069e-10 Final line search alpha, max atom move = 0.5 8.60344e-11 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035174 | 0.0035174 | 0.0035174 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.08847 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 365165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365165 -198.17151 -198.17151 3.0858016e-06 -4.7926538e-05 -2.3331936e-06 5.9517137e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365165 -198.17151 -198.17151 3.0858016e-06 -4.7926538e-05 -2.3331936e-06 5.9517137e-05 -198.17151 0 365200 -198.17151 -198.17151 -2.6057629e-07 -8.0958214e-07 3.3698297e-07 -3.0912971e-07 -198.17151 0 365300 -198.17151 -198.17151 5.6361015e-09 6.2186232e-09 3.8910746e-09 6.7986067e-09 -198.17151 0 365400 -198.17151 -198.17151 -2.2827186e-09 -7.72938e-09 -6.2116189e-09 7.0928431e-09 -198.17151 0 365489 -198.17151 -198.17151 -1.6029753e-09 -8.9111964e-10 -3.4560433e-09 -4.6176296e-10 -198.17151 0 Loop time of 5.29899 on 1 procs for 324 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 = -198.17150717 -198.17150717 -198.17150717 Force two-norm initial, final = 2.54623e-07 1.22423e-11 Force max component initial, final = 1.90991e-07 1.10905e-11 Final line search alpha, max atom move = 1 1.10905e-11 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9961 | 4.9961 | 4.9961 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056887 | 0.056887 | 0.056887 | 0.0 | 1.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.2452 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 365489 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365489 -198.17151 -198.17151 3.0824655e-06 -4.793771e-05 -2.3535315e-06 5.9538638e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365489 -198.17151 -198.17151 3.0824655e-06 -4.793771e-05 -2.3535315e-06 5.9538638e-05 -198.17151 0 365500 -198.17151 -198.17151 1.5734581e-05 1.5303125e-05 1.5537304e-05 1.6363313e-05 -198.17151 0 365600 -198.17151 -198.17151 -1.5893905e-07 -8.997085e-08 -2.5264819e-07 -1.3419812e-07 -198.17151 0 365700 -198.17151 -198.17151 1.0796455e-07 1.0729633e-07 4.6697412e-08 1.6989989e-07 -198.17151 0 365800 -198.17151 -198.17151 5.9196033e-10 1.0225479e-09 2.8189596e-11 7.2514347e-10 -198.17151 0 365834 -198.17151 -198.17151 -1.2452726e-10 -2.4605781e-10 -8.486881e-11 -4.2655164e-11 -198.17151 0 Loop time of 5.64827 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507164 -198.171507164 -198.171507164 Force two-norm initial, final = 2.5468e-07 1.24176e-12 Force max component initial, final = 1.9106e-07 7.89601e-13 Final line search alpha, max atom move = 1 7.89601e-13 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1454 | 5.1454 | 5.1454 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 2.04 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.3869 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 365834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365834 -198.17151 -198.17151 3.0829414e-06 -4.7928574e-05 -2.3553909e-06 5.9532789e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365834 -198.17151 -198.17151 3.0829414e-06 -4.7928574e-05 -2.3553909e-06 5.9532789e-05 -198.17151 0 365900 -198.17151 -198.17151 -2.1141713e-08 1.7229353e-08 -9.1510797e-08 1.0856306e-08 -198.17151 0 366000 -198.17151 -198.17151 1.0079214e-09 -5.6893267e-10 2.8406596e-09 7.5203723e-10 -198.17151 0 366018 -198.17151 -198.17151 -2.956133e-09 -9.487674e-10 -5.8928025e-11 -7.8607037e-09 -198.17151 0 Loop time of 3.00387 on 1 procs for 184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507158 -198.171507158 -198.171507158 Force two-norm initial, final = 2.54648e-07 2.67088e-11 Force max component initial, final = 1.91041e-07 2.52251e-11 Final line search alpha, max atom move = 1 2.52251e-11 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7908 | 2.7908 | 2.7908 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 0.31 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Other | | 0.2034 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366018 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366018 -198.17151 -198.17151 3.0791189e-06 -4.7920793e-05 -2.3605797e-06 5.9518729e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366018 -198.17151 -198.17151 3.0791189e-06 -4.7920793e-05 -2.3605797e-06 5.9518729e-05 -198.17151 0 366100 -198.17151 -198.17151 3.5805975e-09 -5.5869489e-08 5.5942123e-08 1.0669159e-08 -198.17151 0 366200 -198.17151 -198.17151 -5.2204022e-09 -3.0457848e-09 -1.6346986e-08 3.7315644e-09 -198.17151 0 366265 -198.17151 -198.17151 -1.264272e-09 -2.3942946e-09 -9.970977e-10 -4.0142369e-10 -198.17151 0 Loop time of 4.00543 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507152 -198.171507152 -198.171507152 Force two-norm initial, final = 2.546e-07 9.64532e-12 Force max component initial, final = 1.90996e-07 7.68331e-12 Final line search alpha, max atom move = 1 7.68331e-12 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8125 | 3.8125 | 3.8125 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073314 | 0.073314 | 0.073314 | 0.0 | 1.83 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.01 Other | | 0.1191 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366265 -198.17151 -198.17151 3.0797876e-06 -4.7913791e-05 -2.3667551e-06 5.9519909e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366265 -198.17151 -198.17151 3.0797876e-06 -4.7913791e-05 -2.3667551e-06 5.9519909e-05 -198.17151 0 366300 -198.17151 -198.17151 -2.9964319e-07 -5.9387437e-07 -1.1307221e-06 8.2566692e-07 -198.17151 0 366397 -198.17151 -198.17151 -8.4968205e-10 1.6728922e-09 -1.6761704e-09 -2.545768e-09 -198.17151 0 Loop time of 2.13897 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507146 -198.171507146 -198.171507146 Force two-norm initial, final = 2.5459e-07 2.30116e-11 Force max component initial, final = 1.91e-07 8.16939e-12 Final line search alpha, max atom move = 1 8.16939e-12 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9979 | 1.9979 | 1.9979 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059475 | 0.059475 | 0.059475 | 0.0 | 2.78 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Other | | 0.08127 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366397 -198.17151 -198.17151 3.0791974e-06 -4.790123e-05 -2.3726758e-06 5.9511498e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366397 -198.17151 -198.17151 3.0791974e-06 -4.790123e-05 -2.3726758e-06 5.9511498e-05 -198.17151 0 366400 -198.17151 -198.17151 -4.0420193e-05 2.8304024e-06 -0.00011555897 -8.5320086e-06 -198.17151 0 366417 -198.17151 -198.17151 8.9135655e-09 -1.014024e-07 1.4560445e-07 -1.7461356e-08 -198.17151 0 Loop time of 0.330269 on 1 procs for 20 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 = -198.17150714 -198.17150714 -198.17150714 Force two-norm initial, final = 2.54544e-07 6.12628e-09 Force max component initial, final = 1.90973e-07 2.0627e-09 Final line search alpha, max atom move = 1 2.0627e-09 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28541 | 0.28541 | 0.28541 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041831 | 0.041831 | 0.041831 | 0.0 | 12.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Other | | 0.00296 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366417 -198.17151 -198.17151 3.087951e-06 -4.7995851e-05 -2.2305903e-06 5.9490294e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366417 -198.17151 -198.17151 3.087951e-06 -4.7995851e-05 -2.2305903e-06 5.9490294e-05 -198.17151 0 366455 -198.17151 -198.17151 8.7572467e-07 6.1080715e-07 6.027595e-07 1.4136074e-06 -198.17151 0 Loop time of 0.63187 on 1 procs for 38 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507135 -198.171507135 -198.171507135 Force two-norm initial, final = 2.54737e-07 9.18606e-09 Force max component initial, final = 1.90905e-07 4.53628e-09 Final line search alpha, max atom move = 1 4.53628e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6039 | 0.6039 | 0.6039 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Other | | 0.005716 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366455 -198.17151 -198.17151 3.9537409e-06 -4.727523e-05 -1.7786688e-06 6.0915121e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366455 -198.17151 -198.17151 3.9537409e-06 -4.727523e-05 -1.7786688e-06 6.0915121e-05 -198.17151 0 366483 -198.17151 -198.17151 6.4119172e-07 5.9137433e-07 5.9715736e-07 7.3504346e-07 -198.17151 0 Loop time of 0.449677 on 1 procs for 28 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507129 -198.171507129 -198.171507129 Force two-norm initial, final = 2.56841e-07 1.03427e-08 Force max component initial, final = 1.95477e-07 2.666e-09 Final line search alpha, max atom move = 1 2.666e-09 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44388 | 0.44388 | 0.44388 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Other | | 0.004353 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366483 -198.17151 -198.17151 3.7181879e-06 -4.7286187e-05 -1.7895383e-06 6.0230289e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366483 -198.17151 -198.17151 3.7181879e-06 -4.7286187e-05 -1.7895383e-06 6.0230289e-05 -198.17151 0 366500 -198.17151 -198.17151 7.4685374e-08 1.1924676e-05 -1.7735848e-05 6.0352278e-06 -198.17151 0 366600 -198.17151 -198.17151 -1.1667191e-09 -1.383738e-09 -5.9601046e-11 -2.0568182e-09 -198.17151 0 366645 -198.17151 -198.17151 1.1565254e-09 1.9229104e-09 2.6299898e-09 -1.083324e-09 -198.17151 0 Loop time of 2.61697 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507123 -198.171507123 -198.171507123 Force two-norm initial, final = 2.55264e-07 1.3202e-11 Force max component initial, final = 1.93279e-07 8.43966e-12 Final line search alpha, max atom move = 1 8.43966e-12 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5024 | 2.5024 | 2.5024 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079954 | 0.0079954 | 0.0079954 | 0.0 | 0.31 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.1062 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366645 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366645 -198.17151 -198.17151 3.0771601e-06 -4.7867185e-05 -2.3892616e-06 5.9487927e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366645 -198.17151 -198.17151 3.0771601e-06 -4.7867185e-05 -2.3892616e-06 5.9487927e-05 -198.17151 0 366681 -198.17151 -198.17151 -5.0102696e-09 2.7596745e-07 -3.1793226e-07 2.6933997e-08 -198.17151 0 Loop time of 0.590958 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507117 -198.171507117 -198.171507117 Force two-norm initial, final = 2.54424e-07 3.69293e-09 Force max component initial, final = 1.90897e-07 1.42619e-09 Final line search alpha, max atom move = 0.5 7.13096e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54275 | 0.54275 | 0.54275 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.01 Other | | 0.02587 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366681 -198.17151 -198.17151 3.0699521e-06 -4.7584704e-05 -2.7150693e-06 5.9509629e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366681 -198.17151 -198.17151 3.0699521e-06 -4.7584704e-05 -2.7150693e-06 5.9509629e-05 -198.17151 0 366695 -198.17151 -198.17151 3.0378648e-07 1.0320423e-05 -8.263691e-06 -1.1453725e-06 -198.17151 0 Loop time of 0.235879 on 1 procs for 14 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507111 -198.171507111 -198.171507111 Force two-norm initial, final = 2.53991e-07 4.35169e-08 Force max component initial, final = 1.90967e-07 3.31183e-08 Final line search alpha, max atom move = 1 3.31183e-08 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23291 | 0.23291 | 0.23291 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.02 Other | | 0.002205 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366695 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366695 -198.17151 -198.17151 3.3777489e-06 -3.7531789e-05 -1.0666056e-05 5.8331092e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366695 -198.17151 -198.17151 3.3777489e-06 -3.7531789e-05 -1.0666056e-05 5.8331092e-05 -198.17151 0 366700 -198.17151 -198.17151 7.3675209e-07 6.4036231e-07 5.9330661e-07 9.7658735e-07 -198.17151 0 366730 -198.17151 -198.17151 -4.20633e-08 -1.2654881e-06 -9.9172271e-07 2.1310209e-06 -198.17151 0 Loop time of 0.568123 on 1 procs for 35 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 = -198.171507105 -198.171507105 -198.171507105 Force two-norm initial, final = 2.35424e-07 1.31577e-08 Force max component initial, final = 1.87185e-07 6.83846e-09 Final line search alpha, max atom move = 1 6.83846e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56081 | 0.56081 | 0.56081 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Other | | 0.005463 | | | 0.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 366730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366730 -198.17151 -198.17151 3.0308905e-06 -4.9109189e-05 -3.3993762e-06 6.1601237e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366730 -198.17151 -198.17151 3.0308905e-06 -4.9109189e-05 -3.3993762e-06 6.1601237e-05 -198.17151 0 366800 -198.17151 -198.17151 1.3525898e-07 -9.6942728e-07 1.8710778e-06 -4.9587359e-07 -198.17151 0 366900 -198.17151 -198.17151 1.091685e-09 2.3701624e-09 1.5285371e-08 -1.4380479e-08 -198.17151 0 367000 -198.17151 -198.17151 -4.1679081e-09 1.506283e-09 -5.9065613e-09 -8.1034459e-09 -198.17151 0 367020 -198.17151 -198.17151 -6.0792383e-10 -8.5771615e-10 -5.6764301e-10 -3.9841232e-10 -198.17151 0 Loop time of 4.73477 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507099 -198.171507099 -198.171507099 Force two-norm initial, final = 2.62227e-07 4.05589e-12 Force max component initial, final = 1.97679e-07 2.75242e-12 Final line search alpha, max atom move = 1 2.75242e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4142 | 4.4142 | 4.4142 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071451 | 0.071451 | 0.071451 | 0.0 | 1.51 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.2484 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 367020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367020 -198.17151 -198.17151 3.0713155e-06 -4.7836181e-05 -2.4134015e-06 5.9463529e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367020 -198.17151 -198.17151 3.0713155e-06 -4.7836181e-05 -2.4134015e-06 5.9463529e-05 -198.17151 0 367088 -198.17151 -198.17151 -7.1393379e-10 -1.5223905e-08 1.6450839e-08 -3.3687351e-09 -198.17151 0 Loop time of 1.10609 on 1 procs for 68 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507093 -198.171507093 -198.171507093 Force two-norm initial, final = 2.54306e-07 1.79148e-09 Force max component initial, final = 1.90819e-07 4.02095e-10 Final line search alpha, max atom move = 0.5 2.01048e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033851 | 0.0033851 | 0.0033851 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Other | | 0.03083 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 367088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367088 -198.17151 -198.17151 3.0702283e-06 -4.7842042e-05 -2.4015791e-06 5.9454306e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367088 -198.17151 -198.17151 3.0702283e-06 -4.7842042e-05 -2.4015791e-06 5.9454306e-05 -198.17151 0 367100 -198.17151 -198.17151 -2.7450821e-08 -6.0946147e-07 5.972249e-07 -7.0115891e-08 -198.17151 0 367200 -198.17151 -198.17151 -2.2096717e-09 1.3648247e-09 -6.8742055e-09 -1.1196344e-09 -198.17151 0 367300 -198.17151 -198.17151 -2.1710016e-09 -8.483396e-10 -2.5605626e-11 -5.6390596e-09 -198.17151 0 367400 -198.17151 -198.17151 1.8553509e-10 3.4759353e-10 2.1698535e-10 -7.9736144e-12 -198.17151 0 367453 -198.17151 -198.17151 1.1878659e-09 5.4691905e-10 1.6478034e-09 1.3688751e-09 -198.17151 0 Loop time of 5.99302 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507087 -198.171507087 -198.171507087 Force two-norm initial, final = 2.54277e-07 7.13436e-12 Force max component initial, final = 1.90789e-07 5.28781e-12 Final line search alpha, max atom move = 1 5.28781e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5055 | 5.5055 | 5.5055 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14116 | 0.14116 | 0.14116 | 0.0 | 2.36 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.01 Other | | 0.3455 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 367453 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367453 -198.17151 -198.17151 3.0710823e-06 -4.7817839e-05 -2.4216402e-06 5.9452726e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367453 -198.17151 -198.17151 3.0710823e-06 -4.7817839e-05 -2.4216402e-06 5.9452726e-05 -198.17151 0 367500 -198.17151 -198.17151 2.9332158e-10 6.5775352e-08 -6.0382407e-08 -4.51298e-09 -198.17151 0 367600 -198.17151 -198.17151 -8.5464787e-09 -1.9846577e-09 -2.1850864e-08 -1.8039147e-09 -198.17151 0 367700 -198.17151 -198.17151 -2.7753177e-09 -1.916045e-09 -3.1963392e-09 -3.213569e-09 -198.17151 0 367737 -198.17151 -198.17151 -2.2988141e-12 -5.5606704e-10 -5.7194927e-11 6.0636553e-10 -198.17151 0 Loop time of 4.66003 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507082 -198.171507082 -198.171507082 Force two-norm initial, final = 2.54245e-07 2.75193e-12 Force max component initial, final = 1.90784e-07 1.94583e-12 Final line search alpha, max atom move = 1 1.94583e-12 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3325 | 4.3325 | 4.3325 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 2.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.01 Other | | 0.2149 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 367737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367737 -198.17151 -198.17151 3.0688913e-06 -4.7810466e-05 -2.4285734e-06 5.9445713e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367737 -198.17151 -198.17151 3.0688913e-06 -4.7810466e-05 -2.4285734e-06 5.9445713e-05 -198.17151 0 367771 -198.17151 -198.17151 -5.3964616e-06 -8.8619608e-06 -1.503399e-06 -5.824025e-06 -198.17151 0 Loop time of 0.565373 on 1 procs for 34 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 = -198.171507076 -198.171507076 -198.171507076 Force two-norm initial, final = 2.54214e-07 3.44903e-08 Force max component initial, final = 1.90762e-07 2.84381e-08 Final line search alpha, max atom move = 1 2.84381e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53789 | 0.53789 | 0.53789 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Other | | 0.02571 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 367771 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367771 -198.17151 -198.17151 -2.3285765e-06 -5.6663402e-05 -3.937125e-06 5.3614798e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367771 -198.17151 -198.17151 -2.3285765e-06 -5.6663402e-05 -3.937125e-06 5.3614798e-05 -198.17151 0 367800 -198.17151 -198.17151 -1.4345692e-06 -9.2245888e-07 -8.8254227e-07 -2.4987065e-06 -198.17151 0 367900 -198.17151 -198.17151 1.9732744e-09 2.2169312e-08 1.1110546e-08 -2.7360034e-08 -198.17151 0 368000 -198.17151 -198.17151 4.7143179e-11 1.2238857e-10 9.4783037e-11 -7.5742072e-11 -198.17151 0 368004 -198.17151 -198.17151 -1.1789847e-10 8.4767925e-12 8.3487089e-12 -3.7052092e-10 -198.17151 0 Loop time of 3.80669 on 1 procs for 233 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150707 -198.17150707 -198.17150707 Force two-norm initial, final = 2.59749e-07 2.06518e-12 Force max component initial, final = 1.81833e-07 1.189e-12 Final line search alpha, max atom move = 1 1.189e-12 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 0.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.01 Other | | 0.1743 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 368004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368004 -198.17151 -198.17151 3.0667619e-06 -4.7792962e-05 -2.438969e-06 5.9432217e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368004 -198.17151 -198.17151 3.0667619e-06 -4.7792962e-05 -2.438969e-06 5.9432217e-05 -198.17151 0 368100 -198.17151 -198.17151 -2.9017291e-09 7.8615871e-08 -2.5727781e-09 -8.474828e-08 -198.17151 0 368200 -198.17151 -198.17151 -5.0792678e-09 -7.0376847e-09 -1.3215427e-09 -6.878576e-09 -198.17151 0 368300 -198.17151 -198.17151 -4.9589083e-09 -9.2071097e-09 -6.8615895e-09 1.1919742e-09 -198.17151 0 368400 -198.17151 -198.17151 -4.523184e-10 -6.6119741e-10 6.5139282e-11 -7.6089705e-10 -198.17151 0 368500 -198.17151 -198.17151 -1.5075562e-10 -2.9298865e-10 -1.0399073e-10 -5.5287492e-11 -198.17151 0 368527 -198.17151 -198.17151 -5.6478715e-10 3.0099254e-10 -2.365041e-09 3.6968701e-10 -198.17151 0 Loop time of 8.53974 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507064 -198.171507064 -198.171507064 Force two-norm initial, final = 2.54149e-07 7.76968e-12 Force max component initial, final = 1.90718e-07 7.58943e-12 Final line search alpha, max atom move = 1 7.58943e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9635 | 7.9635 | 7.9635 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18089 | 0.18089 | 0.18089 | 0.0 | 2.12 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.01 Other | | 0.3941 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 368527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368527 -198.17151 -198.17151 3.0653045e-06 -4.7784235e-05 -2.4465428e-06 5.9426691e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368527 -198.17151 -198.17151 3.0653045e-06 -4.7784235e-05 -2.4465428e-06 5.9426691e-05 -198.17151 0 368537 -198.17151 -198.17151 5.3105097e-08 6.0108802e-08 4.3596229e-08 5.5610259e-08 -198.17151 0 Loop time of 0.168288 on 1 procs for 10 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507058 -198.171507058 -198.171507058 Force two-norm initial, final = 2.54119e-07 1.09264e-08 Force max component initial, final = 1.90701e-07 4.41774e-09 Final line search alpha, max atom move = 1 4.41774e-09 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16617 | 0.16617 | 0.16617 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.01 Other | | 0.001585 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 368537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368537 -198.17151 -198.17151 3.1179381e-06 -4.7716012e-05 -2.4058612e-06 5.9475687e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368537 -198.17151 -198.17151 3.1179381e-06 -4.7716012e-05 -2.4058612e-06 5.9475687e-05 -198.17151 0 368600 -198.17151 -198.17151 -1.5035321e-07 -3.1757233e-06 -2.5542999e-06 5.2789636e-06 -198.17151 0 368700 -198.17151 -198.17151 1.5571214e-09 2.5806227e-09 1.9120073e-09 1.7873408e-10 -198.17151 0 368728 -198.17151 -198.17151 -2.9269275e-10 -6.1353773e-10 -7.1507308e-10 4.5053256e-10 -198.17151 0 Loop time of 3.14251 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507052 -198.171507052 -198.171507052 Force two-norm initial, final = 2.54336e-07 7.4067e-12 Force max component initial, final = 1.90858e-07 2.29467e-12 Final line search alpha, max atom move = 1 2.29467e-12 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9443 | 2.9443 | 2.9443 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094914 | 0.0094914 | 0.0094914 | 0.0 | 0.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Other | | 0.1882 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 368728 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368728 -198.17151 -198.17151 3.0635397e-06 -4.7768218e-05 -2.4553713e-06 5.9414208e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368728 -198.17151 -198.17151 3.0635397e-06 -4.7768218e-05 -2.4553713e-06 5.9414208e-05 -198.17151 0 368800 -198.17151 -198.17151 6.0694695e-06 6.1312774e-06 6.4259553e-06 5.6511759e-06 -198.17151 0 368900 -198.17151 -198.17151 -2.4395112e-08 5.0216121e-09 7.3204138e-09 -8.5527362e-08 -198.17151 0 369000 -198.17151 -198.17151 4.3660986e-09 -2.5317659e-08 1.4428529e-08 2.3987426e-08 -198.17151 0 369100 -198.17151 -198.17151 -1.348435e-09 -7.976e-10 -1.123763e-09 -2.123942e-09 -198.17151 0 369179 -198.17151 -198.17151 -6.1570712e-10 -8.2511384e-10 -1.1812526e-10 -9.0388228e-10 -198.17151 0 Loop time of 7.35395 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507046 -198.171507046 -198.171507046 Force two-norm initial, final = 2.54058e-07 4.02768e-12 Force max component initial, final = 1.90661e-07 2.90056e-12 Final line search alpha, max atom move = 1 2.90056e-12 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7609 | 6.7609 | 6.7609 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13216 | 0.13216 | 0.13216 | 0.0 | 1.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.4598 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 369179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369179 -198.17151 -198.17151 3.0621876e-06 -4.775999e-05 -2.4600444e-06 5.9406597e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369179 -198.17151 -198.17151 3.0621876e-06 -4.775999e-05 -2.4600444e-06 5.9406597e-05 -198.17151 0 369200 -198.17151 -198.17151 1.1040287e-05 1.0132887e-05 1.039378e-05 1.2594195e-05 -198.17151 0 369300 -198.17151 -198.17151 4.8369759e-08 4.9010752e-08 7.1232313e-08 2.4866212e-08 -198.17151 0 369400 -198.17151 -198.17151 1.448196e-09 1.4800256e-09 3.7207061e-09 -8.5614377e-10 -198.17151 0 369482 -198.17151 -198.17151 2.6087463e-13 2.3153491e-10 -4.7189937e-10 2.4114708e-10 -198.17151 0 Loop time of 4.92576 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507041 -198.171507041 -198.171507041 Force two-norm initial, final = 2.54024e-07 2.12109e-12 Force max component initial, final = 1.90636e-07 1.51433e-12 Final line search alpha, max atom move = 1 1.51433e-12 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5265 | 4.5265 | 4.5265 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075927 | 0.075927 | 0.075927 | 0.0 | 1.54 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Other | | 0.3226 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 369482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369482 -198.17151 -198.17151 3.0617977e-06 -4.7750481e-05 -2.4655883e-06 5.9401462e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369482 -198.17151 -198.17151 3.0617977e-06 -4.7750481e-05 -2.4655883e-06 5.9401462e-05 -198.17151 0 369500 -198.17151 -198.17151 2.527319e-06 3.8854324e-06 1.1689151e-06 2.5276096e-06 -198.17151 0 369600 -198.17151 -198.17151 -5.5793121e-10 -5.5238516e-08 -5.5207357e-08 1.0877208e-07 -198.17151 0 369700 -198.17151 -198.17151 1.4211421e-09 5.6444809e-10 8.7338069e-10 2.8255977e-09 -198.17151 0 369702 -198.17151 -198.17151 2.3801804e-10 2.3105401e-09 1.1825813e-09 -2.7790673e-09 -198.17151 0 Loop time of 3.58209 on 1 procs for 220 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507035 -198.171507035 -198.171507035 Force two-norm initial, final = 2.53994e-07 1.58744e-11 Force max component initial, final = 1.9062e-07 8.91805e-12 Final line search alpha, max atom move = 1 8.91805e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3046 | 3.3046 | 3.3046 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088253 | 0.088253 | 0.088253 | 0.0 | 2.46 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.01 Other | | 0.1886 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 369702 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369702 -198.17151 -198.17151 3.0610611e-06 -4.773992e-05 -2.4691237e-06 5.9392227e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369702 -198.17151 -198.17151 3.0610611e-06 -4.773992e-05 -2.4691237e-06 5.9392227e-05 -198.17151 0 369800 -198.17151 -198.17151 5.065859e-09 4.4831088e-09 5.1847239e-09 5.5297444e-09 -198.17151 0 369900 -198.17151 -198.17151 1.6031622e-09 7.2183387e-10 2.9106197e-09 1.177033e-09 -198.17151 0 370000 -198.17151 -198.17151 -1.1308173e-09 -1.4231164e-09 -1.3474483e-09 -6.2188705e-10 -198.17151 0 370100 -198.17151 -198.17151 8.1934741e-10 9.5364072e-10 -1.7427524e-10 1.6786768e-09 -198.17151 0 370165 -198.17151 -198.17151 -2.3718513e-10 3.0683526e-10 -5.9183016e-10 -4.2656049e-10 -198.17151 0 Loop time of 7.59791 on 1 procs for 463 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507029 -198.171507029 -198.171507029 Force two-norm initial, final = 2.53952e-07 2.61961e-12 Force max component initial, final = 1.9059e-07 1.89919e-12 Final line search alpha, max atom move = 1 1.89919e-12 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9979 | 6.9979 | 6.9979 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16944 | 0.16944 | 0.16944 | 0.0 | 2.23 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.4295 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370165 -198.17151 -198.17151 3.0595321e-06 -4.7733497e-05 -2.4761859e-06 5.938828e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370165 -198.17151 -198.17151 3.0595321e-06 -4.7733497e-05 -2.4761859e-06 5.938828e-05 -198.17151 0 370200 -198.17151 -198.17151 6.7708666e-09 3.0140701e-07 2.5491921e-07 -5.3601363e-07 -198.17151 0 370218 -198.17151 -198.17151 1.1461633e-07 1.4611835e-07 1.6875171e-07 2.8978929e-08 -198.17151 0 Loop time of 0.893935 on 1 procs for 53 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507023 -198.171507023 -198.171507023 Force two-norm initial, final = 2.5393e-07 3.34742e-09 Force max component initial, final = 1.90577e-07 7.40334e-10 Final line search alpha, max atom move = 1 7.40334e-10 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88269 | 0.88269 | 0.88269 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026953 | 0.0026953 | 0.0026953 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Other | | 0.008408 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370218 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370218 -198.17151 -198.17151 3.1733741e-06 -4.7579214e-05 -2.3120872e-06 5.9411423e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370218 -198.17151 -198.17151 3.1733741e-06 -4.7579214e-05 -2.3120872e-06 5.9411423e-05 -198.17151 0 370300 -198.17151 -198.17151 -1.2027373e-07 -7.4013496e-08 -8.7710966e-08 -1.9909673e-07 -198.17151 0 370387 -198.17151 -198.17151 -7.184199e-10 -8.9078377e-10 -6.0577981e-10 -6.5869612e-10 -198.17151 0 Loop time of 2.79902 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507017 -198.171507017 -198.171507017 Force two-norm initial, final = 2.53727e-07 4.43613e-12 Force max component initial, final = 1.90652e-07 2.85853e-12 Final line search alpha, max atom move = 1 2.85853e-12 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5686 | 2.5686 | 2.5686 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049178 | 0.049178 | 0.049178 | 0.0 | 1.76 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Other | | 0.1808 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370387 -198.17151 -198.17151 3.0570399e-06 -4.7717738e-05 -2.4866396e-06 5.9375497e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370387 -198.17151 -198.17151 3.0570399e-06 -4.7717738e-05 -2.4866396e-06 5.9375497e-05 -198.17151 0 370400 -198.17151 -198.17151 -1.2306515e-08 -1.5885707e-06 1.2509682e-06 3.0068295e-07 -198.17151 0 370500 -198.17151 -198.17151 2.188507e-09 2.1276042e-08 -6.1738594e-09 -8.5366614e-09 -198.17151 0 370556 -198.17151 -198.17151 -2.579528e-09 -2.2797662e-09 -1.7867302e-09 -3.6720876e-09 -198.17151 0 Loop time of 2.77741 on 1 procs for 169 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507011 -198.171507011 -198.171507011 Force two-norm initial, final = 2.5387e-07 1.82594e-11 Force max component initial, final = 1.90536e-07 1.17838e-11 Final line search alpha, max atom move = 1 1.17838e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5309 | 2.5309 | 2.5309 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083773 | 0.0083773 | 0.0083773 | 0.0 | 0.30 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Other | | 0.2377 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370556 -198.17151 -198.17151 3.0541416e-06 -4.7710717e-05 -2.4930846e-06 5.9366227e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370556 -198.17151 -198.17151 3.0541416e-06 -4.7710717e-05 -2.4930846e-06 5.9366227e-05 -198.17151 0 370600 -198.17151 -198.17151 -8.5757446e-08 -2.521368e-07 -6.6799318e-08 6.1663777e-08 -198.17151 0 370635 -198.17151 -198.17151 -2.5249771e-08 -7.5584748e-08 3.5764247e-08 -3.5928811e-08 -198.17151 0 Loop time of 1.29372 on 1 procs for 79 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171507006 -198.171507006 -198.171507006 Force two-norm initial, final = 2.53835e-07 2.06266e-09 Force max component initial, final = 1.90507e-07 5.04391e-10 Final line search alpha, max atom move = 0.5 2.52195e-10 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024286 | 0.024286 | 0.024286 | 0.0 | 1.88 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Other | | 0.03253 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370635 -198.17151 -198.17151 3.0304794e-06 -4.7775552e-05 -2.4607488e-06 5.9327739e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370635 -198.17151 -198.17151 3.0304794e-06 -4.7775552e-05 -2.4607488e-06 5.9327739e-05 -198.17151 0 370700 -198.17151 -198.17151 -3.7566634e-07 -4.0671569e-07 -3.492326e-07 -3.7105073e-07 -198.17151 0 370769 -198.17151 -198.17151 -2.0732191e-08 -1.9561838e-08 -1.8765162e-08 -2.3869572e-08 -198.17151 0 Loop time of 2.19284 on 1 procs for 134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171507 -198.171507 -198.171507 Force two-norm initial, final = 2.5376e-07 1.28153e-10 Force max component initial, final = 1.90383e-07 7.65976e-11 Final line search alpha, max atom move = 1 7.65976e-11 Iterations, force evaluations = 134 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0514 | 2.0514 | 2.0514 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 1.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Other | | 0.1183 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370769 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370769 -198.17151 -198.17151 3.033996e-06 -4.7711059e-05 -2.5204715e-06 5.9333519e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370769 -198.17151 -198.17151 3.033996e-06 -4.7711059e-05 -2.5204715e-06 5.9333519e-05 -198.17151 0 370800 -198.17151 -198.17151 -2.1537101e-06 -7.2735218e-07 3.3970267e-06 -9.1308048e-06 -198.17151 0 370900 -198.17151 -198.17151 -3.9737964e-08 9.5353797e-09 -5.9956889e-08 -6.8792384e-08 -198.17151 0 370951 -198.17151 -198.17151 -1.0682355e-08 -1.0353078e-08 -1.4154609e-08 -7.5393793e-09 -198.17151 0 Loop time of 2.9679 on 1 procs for 182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506994 -198.171506994 -198.171506994 Force two-norm initial, final = 2.53758e-07 6.39893e-11 Force max component initial, final = 1.90402e-07 4.54222e-11 Final line search alpha, max atom move = 1 4.54222e-11 Iterations, force evaluations = 182 363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7227 | 2.7227 | 2.7227 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049732 | 0.049732 | 0.049732 | 0.0 | 1.68 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Other | | 0.195 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 370951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370951 -198.17151 -198.17151 3.043015e-06 -4.7693414e-05 -2.5211148e-06 5.9343574e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370951 -198.17151 -198.17151 3.043015e-06 -4.7693414e-05 -2.5211148e-06 5.9343574e-05 -198.17151 0 371000 -198.17151 -198.17151 -2.2567449e-07 -1.2356569e-06 7.8410581e-07 -2.2547232e-07 -198.17151 0 371052 -198.17151 -198.17151 -7.881641e-08 -1.552773e-08 -1.5528587e-07 -6.5635628e-08 -198.17151 0 Loop time of 1.64774 on 1 procs for 101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506988 -198.171506988 -198.171506988 Force two-norm initial, final = 2.5375e-07 5.48421e-10 Force max component initial, final = 1.90434e-07 4.98314e-10 Final line search alpha, max atom move = 1 4.98314e-10 Iterations, force evaluations = 101 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 1.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Other | | 0.05205 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371052 -198.17151 -198.17151 2.9738839e-06 -4.7690117e-05 -2.6674696e-06 5.9279238e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371052 -198.17151 -198.17151 2.9738839e-06 -4.7690117e-05 -2.6674696e-06 5.9279238e-05 -198.17151 0 371093 -198.17151 -198.17151 3.3757368e-07 -1.7051326e-06 -6.9591795e-06 9.6770331e-06 -198.17151 0 Loop time of 0.676926 on 1 procs for 41 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506982 -198.171506982 -198.171506982 Force two-norm initial, final = 2.53603e-07 3.88258e-08 Force max component initial, final = 1.90228e-07 3.10537e-08 Final line search alpha, max atom move = 1 3.10537e-08 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60756 | 0.60756 | 0.60756 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020554 | 0.0020554 | 0.0020554 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Other | | 0.06724 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371093 -198.17151 -198.17151 3.3892621e-06 -4.9371229e-05 -9.4765748e-06 6.901559e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371093 -198.17151 -198.17151 3.3892621e-06 -4.9371229e-05 -9.4765748e-06 6.901559e-05 -198.17151 0 371100 -198.17151 -198.17151 -1.8717737e-06 -4.6531992e-06 -2.4516265e-05 2.3554143e-05 -198.17151 0 371134 -198.17151 -198.17151 -7.2682976e-09 -1.9701173e-08 -2.7225805e-08 2.5122085e-08 -198.17151 0 Loop time of 0.660179 on 1 procs for 41 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506976 -198.171506976 -198.171506976 Force two-norm initial, final = 2.82354e-07 5.79856e-09 Force max component initial, final = 2.21472e-07 1.65971e-09 Final line search alpha, max atom move = 0.5 8.29856e-10 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59485 | 0.59485 | 0.59485 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Other | | 0.06319 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371134 -198.17151 -198.17151 3.0433959e-06 -4.7677372e-05 -2.5498704e-06 5.935743e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371134 -198.17151 -198.17151 3.0433959e-06 -4.7677372e-05 -2.5498704e-06 5.935743e-05 -198.17151 0 371200 -198.17151 -198.17151 3.1494906e-08 -1.3562466e-06 1.5052003e-06 -5.4468944e-08 -198.17151 0 371238 -198.17151 -198.17151 -2.3663583e-09 -2.2666564e-08 1.1333772e-08 4.2337175e-09 -198.17151 0 Loop time of 1.67441 on 1 procs for 104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506971 -198.171506971 -198.171506971 Force two-norm initial, final = 2.5382e-07 8.61541e-11 Force max component initial, final = 1.90478e-07 7.27372e-11 Final line search alpha, max atom move = 1 7.27372e-11 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051022 | 0.0051022 | 0.0051022 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Other | | 0.09721 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371238 -198.17151 -198.17151 3.0472866e-06 -4.76719e-05 -2.5165138e-06 5.9330273e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371238 -198.17151 -198.17151 3.0472866e-06 -4.76719e-05 -2.5165138e-06 5.9330273e-05 -198.17151 0 371274 -198.17151 -198.17151 6.836143e-09 8.9681458e-08 1.088939e-07 -1.7806693e-07 -198.17151 0 Loop time of 0.585629 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506965 -198.171506965 -198.171506965 Force two-norm initial, final = 2.53672e-07 3.52805e-09 Force max component initial, final = 1.90391e-07 1.44258e-09 Final line search alpha, max atom move = 1 1.44258e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49674 | 0.49674 | 0.49674 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022183 | 0.022183 | 0.022183 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Other | | 0.06663 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371274 -198.17151 -198.17151 3.0554526e-06 -4.7551112e-05 -2.4241878e-06 5.9141658e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371274 -198.17151 -198.17151 3.0554526e-06 -4.7551112e-05 -2.4241878e-06 5.9141658e-05 -198.17151 0 371300 -198.17151 -198.17151 1.6506915e-06 1.4661227e-05 1.2084109e-05 -2.1793261e-05 -198.17151 0 371400 -198.17151 -198.17151 -4.4731817e-08 6.2126767e-08 4.13022e-08 -2.3762442e-07 -198.17151 0 371500 -198.17151 -198.17151 -4.0059052e-09 -8.1692934e-09 -7.3098558e-10 -3.1174365e-09 -198.17151 0 371600 -198.17151 -198.17151 -1.189256e-10 -1.6547214e-10 -2.1042541e-10 1.9120768e-11 -198.17151 0 371700 -198.17151 -198.17151 9.7570756e-10 2.2365163e-09 -2.4441813e-10 9.3502452e-10 -198.17151 0 371781 -198.17151 -198.17151 1.6988726e-10 -1.3741094e-10 2.0468824e-10 4.4238447e-10 -198.17151 0 Loop time of 8.2567 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506959 -198.171506959 -198.171506959 Force two-norm initial, final = 2.53e-07 1.81621e-12 Force max component initial, final = 1.89786e-07 1.41962e-12 Final line search alpha, max atom move = 1 1.41962e-12 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6473 | 7.6473 | 7.6473 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086361 | 0.086361 | 0.086361 | 0.0 | 1.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.21 Other | | 0.5055 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371781 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371781 -198.17151 -198.17151 3.0477954e-06 -4.7632464e-05 -2.5380684e-06 5.9313918e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371781 -198.17151 -198.17151 3.0477954e-06 -4.7632464e-05 -2.5380684e-06 5.9313918e-05 -198.17151 0 371800 -198.17151 -198.17151 8.2337839e-09 -4.9476087e-06 4.3522911e-06 6.20019e-07 -198.17151 0 371900 -198.17151 -198.17151 -3.1354158e-10 1.2976262e-10 -5.7765238e-11 -1.0126221e-09 -198.17151 0 371988 -198.17151 -198.17151 -1.3688744e-11 -4.6574065e-10 1.4966537e-10 2.7500905e-10 -198.17151 0 Loop time of 3.40199 on 1 procs for 207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506953 -198.171506953 -198.171506953 Force two-norm initial, final = 2.5356e-07 2.42354e-12 Force max component initial, final = 1.90339e-07 1.49457e-12 Final line search alpha, max atom move = 1 1.49457e-12 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2206 | 3.2206 | 3.2206 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067394 | 0.067394 | 0.067394 | 0.0 | 1.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.01 Other | | 0.1135 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 371988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371988 -198.17151 -198.17151 3.0466153e-06 -4.7624305e-05 -2.5433784e-06 5.9307529e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371988 -198.17151 -198.17151 3.0466153e-06 -4.7624305e-05 -2.5433784e-06 5.9307529e-05 -198.17151 0 372000 -198.17151 -198.17151 -1.6304499e-07 1.949578e-06 1.6621963e-06 -4.1009093e-06 -198.17151 0 372057 -198.17151 -198.17151 6.1443057e-09 7.4318372e-09 2.1932698e-08 -1.0931618e-08 -198.17151 0 Loop time of 1.12751 on 1 procs for 69 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506947 -198.171506947 -198.171506947 Force two-norm initial, final = 2.53529e-07 1.90841e-09 Force max component initial, final = 1.90318e-07 4.98522e-10 Final line search alpha, max atom move = 1 4.98522e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023906 | 0.023906 | 0.023906 | 0.0 | 2.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Other | | 0.09209 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372057 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372057 -198.17151 -198.17151 3.0517309e-06 -4.7607977e-05 -2.5268557e-06 5.9290025e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372057 -198.17151 -198.17151 3.0517309e-06 -4.7607977e-05 -2.5268557e-06 5.9290025e-05 -198.17151 0 372064 -198.17151 -198.17151 6.2160703e-06 5.0564918e-05 -6.4834739e-06 -2.5433233e-05 -198.17151 0 Loop time of 0.118943 on 1 procs for 7 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 = -198.171506942 -198.171506942 -198.171506942 Force two-norm initial, final = 2.5345e-07 1.83146e-07 Force max component initial, final = 1.90262e-07 1.62263e-07 Final line search alpha, max atom move = 1 1.62263e-07 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11743 | 0.11743 | 0.11743 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Other | | 0.001126 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372064 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372064 -198.17151 -198.17151 9.2606433e-06 2.9579641e-06 -9.0374829e-06 3.3861449e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372064 -198.17151 -198.17151 9.2606433e-06 2.9579641e-06 -9.0374829e-06 3.3861449e-05 -198.17151 0 372100 -198.17151 -198.17151 9.9368375e-08 -1.6229032e-05 2.2713376e-05 -6.1862389e-06 -198.17151 0 372200 -198.17151 -198.17151 4.5688817e-09 1.9992929e-08 7.5683403e-09 -1.3854624e-08 -198.17151 0 372300 -198.17151 -198.17151 -2.3511551e-09 -6.5741981e-10 -2.289615e-09 -4.1064304e-09 -198.17151 0 372319 -198.17151 -198.17151 -1.4711483e-09 8.0245565e-10 -2.9628678e-09 -2.2530326e-09 -198.17151 0 Loop time of 4.18358 on 1 procs for 255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506936 -198.171506936 -198.171506936 Force two-norm initial, final = 1.32194e-07 1.36878e-11 Force max component initial, final = 1.08662e-07 9.50786e-12 Final line search alpha, max atom move = 1 9.50786e-12 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.789 | 3.789 | 3.789 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 2.44 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.01 Other | | 0.2918 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372319 -198.17151 -198.17151 3.0421275e-06 -4.7597648e-05 -2.5621805e-06 5.9286211e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372319 -198.17151 -198.17151 3.0421275e-06 -4.7597648e-05 -2.5621805e-06 5.9286211e-05 -198.17151 0 372362 -198.17151 -198.17151 -1.1492437e-06 -2.3622465e-06 -6.6153772e-07 -4.239469e-07 -198.17151 0 Loop time of 0.709721 on 1 procs for 43 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 = -198.17150693 -198.17150693 -198.17150693 Force two-norm initial, final = 2.53428e-07 8.85427e-09 Force max component initial, final = 1.9025e-07 7.58047e-09 Final line search alpha, max atom move = 1 7.58047e-09 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68045 | 0.68045 | 0.68045 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Other | | 0.006634 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372362 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372362 -198.17151 -198.17151 1.8933469e-06 -4.9952243e-05 -3.2259543e-06 5.8858238e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372362 -198.17151 -198.17151 1.8933469e-06 -4.9952243e-05 -3.2259543e-06 5.8858238e-05 -198.17151 0 372400 -198.17151 -198.17151 -7.3861068e-07 -2.6736724e-06 1.7047824e-06 -1.246942e-06 -198.17151 0 372420 -198.17151 -198.17151 6.0372742e-07 5.9187998e-07 6.0422599e-07 6.1507629e-07 -198.17151 0 Loop time of 0.959489 on 1 procs for 58 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506924 -198.171506924 -198.171506924 Force two-norm initial, final = 2.57141e-07 4.71078e-09 Force max component initial, final = 1.88877e-07 1.97378e-09 Final line search alpha, max atom move = 1 1.97378e-09 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87005 | 0.87005 | 0.87005 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029304 | 0.0029304 | 0.0029304 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Other | | 0.08636 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372420 -198.17151 -198.17151 3.6452441e-06 -4.6989705e-05 -1.9654871e-06 5.9890924e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372420 -198.17151 -198.17151 3.6452441e-06 -4.6989705e-05 -1.9654871e-06 5.9890924e-05 -198.17151 0 372500 -198.17151 -198.17151 -4.8908772e-08 2.7445401e-06 -3.3319676e-06 4.4070123e-07 -198.17151 0 372558 -198.17151 -198.17151 -1.8637177e-09 6.9415386e-09 -9.8872131e-09 -2.6454785e-09 -198.17151 0 Loop time of 2.28155 on 1 procs for 138 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506918 -198.171506918 -198.171506918 Force two-norm initial, final = 2.5369e-07 4.89145e-11 Force max component initial, final = 1.9219e-07 3.17281e-11 Final line search alpha, max atom move = 1 3.17281e-11 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1552 | 2.1552 | 2.1552 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047717 | 0.047717 | 0.047717 | 0.0 | 2.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.90 Other | | 0.05802 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372558 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372558 -198.17151 -198.17151 3.0386614e-06 -4.756618e-05 -2.5848167e-06 5.926698e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372558 -198.17151 -198.17151 3.0386614e-06 -4.756618e-05 -2.5848167e-06 5.926698e-05 -198.17151 0 372600 -198.17151 -198.17151 1.8439714e-08 5.4733912e-10 2.7442192e-08 2.7329611e-08 -198.17151 0 372700 -198.17151 -198.17151 9.5111899e-10 1.4510686e-10 1.4485994e-09 1.2596507e-09 -198.17151 0 372718 -198.17151 -198.17151 -1.9759233e-09 -8.2008435e-10 -5.5427416e-09 4.350559e-10 -198.17151 0 Loop time of 2.65794 on 1 procs for 160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506913 -198.171506913 -198.171506913 Force two-norm initial, final = 2.53322e-07 1.85617e-11 Force max component initial, final = 1.90188e-07 1.77867e-11 Final line search alpha, max atom move = 1 1.77867e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4537 | 2.4537 | 2.4537 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 1.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Other | | 0.1591 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372718 -198.17151 -198.17151 3.0375508e-06 -4.7565461e-05 -2.5856676e-06 5.9263781e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372718 -198.17151 -198.17151 3.0375508e-06 -4.7565461e-05 -2.5856676e-06 5.9263781e-05 -198.17151 0 372800 -198.17151 -198.17151 -6.2317697e-06 -1.288407e-06 -9.7820616e-06 -7.6248407e-06 -198.17151 0 372819 -198.17151 -198.17151 9.2065386e-08 3.2892556e-07 -1.7156749e-07 1.1883809e-07 -198.17151 0 Loop time of 1.64335 on 1 procs for 101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506907 -198.171506907 -198.171506907 Force two-norm initial, final = 2.53313e-07 1.26739e-09 Force max component initial, final = 1.90178e-07 1.05552e-09 Final line search alpha, max atom move = 1 1.05552e-09 Iterations, force evaluations = 101 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 1.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Other | | 0.07636 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 372819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372819 -198.17151 -198.17151 3.1305561e-06 -4.7227306e-05 -2.7569615e-06 5.9375936e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372819 -198.17151 -198.17151 3.1305561e-06 -4.7227306e-05 -2.7569615e-06 5.9375936e-05 -198.17151 0 372900 -198.17151 -198.17151 1.4045348e-08 6.1132787e-08 -8.4548291e-08 6.5551549e-08 -198.17151 0 373000 -198.17151 -198.17151 4.0889555e-09 2.3382029e-08 -1.5785241e-08 4.6700781e-09 -198.17151 0 373039 -198.17151 -198.17151 9.3215989e-10 -4.625942e-10 7.6472638e-10 2.4943475e-09 -198.17151 0 Loop time of 3.53651 on 1 procs for 220 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506901 -198.171506901 -198.171506901 Force two-norm initial, final = 2.52953e-07 1.06581e-11 Force max component initial, final = 1.90538e-07 8.00438e-12 Final line search alpha, max atom move = 1 8.00438e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2554 | 3.2554 | 3.2554 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088242 | 0.088242 | 0.088242 | 0.0 | 2.50 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.01 Other | | 0.1924 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 373039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373039 -198.17151 -198.17151 3.0384388e-06 -4.7548227e-05 -2.5898488e-06 5.9253392e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373039 -198.17151 -198.17151 3.0384388e-06 -4.7548227e-05 -2.5898488e-06 5.9253392e-05 -198.17151 0 373100 -198.17151 -198.17151 -4.1193634e-07 -3.5275946e-07 -3.7894767e-07 -5.041019e-07 -198.17151 0 373200 -198.17151 -198.17151 -6.0504859e-09 -7.3339262e-09 -2.3332344e-08 1.2514812e-08 -198.17151 0 373300 -198.17151 -198.17151 -5.8249378e-09 3.2948065e-09 -1.5382071e-08 -5.387549e-09 -198.17151 0 373358 -198.17151 -198.17151 1.7137254e-10 -3.7004717e-10 3.5446551e-10 5.2969927e-10 -198.17151 0 Loop time of 5.21511 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506895 -198.171506895 -198.171506895 Force two-norm initial, final = 2.53255e-07 2.76752e-12 Force max component initial, final = 1.90145e-07 1.69981e-12 Final line search alpha, max atom move = 1 1.69981e-12 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7583 | 4.7583 | 4.7583 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 2.18 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.01 Other | | 0.3422 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 373358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373358 -198.17151 -198.17151 3.0366323e-06 -4.7539645e-05 -2.5955085e-06 5.9245051e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373358 -198.17151 -198.17151 3.0366323e-06 -4.7539645e-05 -2.5955085e-06 5.9245051e-05 -198.17151 0 373400 -198.17151 -198.17151 4.5573869e-06 4.0314889e-06 4.9282828e-06 4.7123889e-06 -198.17151 0 373500 -198.17151 -198.17151 1.195556e-08 9.7762703e-09 1.6916142e-08 9.1742662e-09 -198.17151 0 373531 -198.17151 -198.17151 2.2458556e-09 3.5646762e-09 1.5771827e-09 1.5957078e-09 -198.17151 0 Loop time of 2.85236 on 1 procs for 173 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506889 -198.171506889 -198.171506889 Force two-norm initial, final = 2.53218e-07 1.80465e-11 Force max component initial, final = 1.90118e-07 1.14391e-11 Final line search alpha, max atom move = 1 1.14391e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7066 | 2.7066 | 2.7066 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085213 | 0.0085213 | 0.0085213 | 0.0 | 0.30 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Other | | 0.1367 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 373531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373531 -198.17151 -198.17151 3.0377285e-06 -4.7527199e-05 -2.5995012e-06 5.9239886e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373531 -198.17151 -198.17151 3.0377285e-06 -4.7527199e-05 -2.5995012e-06 5.9239886e-05 -198.17151 0 373600 -198.17151 -198.17151 2.0635677e-09 7.2622524e-08 2.854511e-08 -9.4976932e-08 -198.17151 0 Loop time of 1.15371 on 1 procs for 69 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506884 -198.171506884 -198.171506884 Force two-norm initial, final = 2.53181e-07 1.83933e-09 Force max component initial, final = 1.90101e-07 4.07562e-10 Final line search alpha, max atom move = 0.5 2.03781e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003448 | 0.003448 | 0.003448 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Other | | 0.06371 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 373600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373600 -198.17151 -198.17151 3.0365201e-06 -4.7449734e-05 -2.5777699e-06 5.9137065e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373600 -198.17151 -198.17151 3.0365201e-06 -4.7449734e-05 -2.5777699e-06 5.9137065e-05 -198.17151 0 373700 -198.17151 -198.17151 -2.0909509e-08 -1.8895259e-08 -2.2440361e-08 -2.1392908e-08 -198.17151 0 373800 -198.17151 -198.17151 6.2948563e-10 8.0749463e-10 9.7724871e-11 9.8323738e-10 -198.17151 0 373882 -198.17151 -198.17151 -4.1643882e-10 -4.7261171e-10 -5.4855515e-10 -2.2814959e-10 -198.17151 0 Loop time of 4.64213 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506878 -198.171506878 -198.171506878 Force two-norm initial, final = 2.52762e-07 2.69355e-12 Force max component initial, final = 1.89771e-07 1.76032e-12 Final line search alpha, max atom move = 1 1.76032e-12 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.27 | 4.27 | 4.27 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087502 | 0.087502 | 0.087502 | 0.0 | 1.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.01 Other | | 0.284 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 373882 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373882 -198.17151 -198.17151 3.0330299e-06 -4.751437e-05 -2.6120833e-06 5.9225543e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373882 -198.17151 -198.17151 3.0330299e-06 -4.751437e-05 -2.6120833e-06 5.9225543e-05 -198.17151 0 373900 -198.17151 -198.17151 -4.9231007e-08 -1.9812602e-06 -1.6915346e-06 3.5251018e-06 -198.17151 0 374000 -198.17151 -198.17151 -1.6160068e-09 4.1669632e-08 -1.3260405e-07 8.6086394e-08 -198.17151 0 374100 -198.17151 -198.17151 -4.5663676e-08 1.7505796e-07 -1.0472791e-07 -2.0732107e-07 -198.17151 0 374200 -198.17151 -198.17151 3.1437703e-10 1.4270781e-08 9.3282053e-09 -2.2655855e-08 -198.17151 0 374300 -198.17151 -198.17151 -1.9261001e-09 -3.8033937e-09 -1.7199519e-09 -2.5495477e-10 -198.17151 0 374400 -198.17151 -198.17151 6.6338838e-10 1.7280341e-09 3.2089515e-09 -2.9468204e-09 -198.17151 0 374461 -198.17151 -198.17151 -1.9579427e-11 -1.8042496e-09 -2.0545803e-10 1.9509694e-09 -198.17151 0 Loop time of 9.51142 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506872 -198.171506872 -198.171506872 Force two-norm initial, final = 2.53124e-07 9.19485e-12 Force max component initial, final = 1.90055e-07 6.26068e-12 Final line search alpha, max atom move = 1 6.26068e-12 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7966 | 8.7966 | 8.7966 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19594 | 0.19594 | 0.19594 | 0.0 | 2.06 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.01 Other | | 0.5175 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 374461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374461 -198.17151 -198.17151 3.0324281e-06 -4.7507214e-05 -2.616957e-06 5.9221456e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374461 -198.17151 -198.17151 3.0324281e-06 -4.7507214e-05 -2.616957e-06 5.9221456e-05 -198.17151 0 374500 -198.17151 -198.17151 -5.7143917e-06 -9.6219283e-06 -5.7898216e-06 -1.7314251e-06 -198.17151 0 374600 -198.17151 -198.17151 6.0883997e-09 -7.7816825e-09 1.8466626e-09 2.4200219e-08 -198.17151 0 374690 -198.17151 -198.17151 1.331185e-09 1.4204169e-09 8.6030894e-10 1.7128291e-09 -198.17151 0 Loop time of 3.7424 on 1 procs for 229 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506866 -198.171506866 -198.171506866 Force two-norm initial, final = 2.531e-07 7.79245e-12 Force max component initial, final = 1.90042e-07 5.49648e-12 Final line search alpha, max atom move = 1 5.49648e-12 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4753 | 3.4753 | 3.4753 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088538 | 0.088538 | 0.088538 | 0.0 | 2.37 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.01 Other | | 0.178 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 374690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374690 -198.17151 -198.17151 3.032759e-06 -4.7495541e-05 -2.621134e-06 5.9214951e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374690 -198.17151 -198.17151 3.032759e-06 -4.7495541e-05 -2.621134e-06 5.9214951e-05 -198.17151 0 374700 -198.17151 -198.17151 9.9302745e-08 1.1456355e-07 9.259827e-08 9.074642e-08 -198.17151 0 374800 -198.17151 -198.17151 -1.6937919e-08 1.7233373e-08 -4.0347362e-08 -2.7699768e-08 -198.17151 0 374900 -198.17151 -198.17151 5.4460624e-09 -4.0616422e-09 1.0343613e-08 1.0056216e-08 -198.17151 0 374910 -198.17151 -198.17151 9.4002979e-10 1.7618808e-10 1.218772e-09 1.4251292e-09 -198.17151 0 Loop time of 3.60191 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506861 -198.171506861 -198.171506861 Force two-norm initial, final = 2.53062e-07 6.28749e-12 Force max component initial, final = 1.90021e-07 4.57325e-12 Final line search alpha, max atom move = 1 4.57325e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3525 | 3.3525 | 3.3525 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 0.31 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.01 Other | | 0.2378 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 374910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374910 -198.17151 -198.17151 3.0313486e-06 -4.7488373e-05 -2.6259965e-06 5.9208415e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374910 -198.17151 -198.17151 3.0313486e-06 -4.7488373e-05 -2.6259965e-06 5.9208415e-05 -198.17151 0 375000 -198.17151 -198.17151 -2.5200237e-07 -8.4980691e-08 -4.5814668e-07 -2.1287972e-07 -198.17151 0 375100 -198.17151 -198.17151 8.7908041e-08 -5.2930352e-08 2.0554396e-07 1.1111051e-07 -198.17151 0 375200 -198.17151 -198.17151 1.7330299e-09 4.039092e-09 3.3933658e-09 -2.2333682e-09 -198.17151 0 375252 -198.17151 -198.17151 -1.1799962e-09 -9.3903954e-11 -1.4376986e-09 -2.008386e-09 -198.17151 0 Loop time of 5.60019 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506855 -198.171506855 -198.171506855 Force two-norm initial, final = 2.53033e-07 8.90681e-12 Force max component initial, final = 1.9e-07 6.44493e-12 Final line search alpha, max atom move = 1 6.44493e-12 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2407 | 5.2407 | 5.2407 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078001 | 0.078001 | 0.078001 | 0.0 | 1.39 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.2807 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375252 -198.17151 -198.17151 3.0282149e-06 -4.7480178e-05 -2.633875e-06 5.9198698e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375252 -198.17151 -198.17151 3.0282149e-06 -4.7480178e-05 -2.633875e-06 5.9198698e-05 -198.17151 0 375300 -198.17151 -198.17151 3.1526976e-07 2.543808e-06 3.091361e-06 -4.6893597e-06 -198.17151 0 375326 -198.17151 -198.17151 -4.0070498e-08 -1.037697e-07 -5.2006484e-08 3.5564691e-08 -198.17151 0 Loop time of 1.22252 on 1 procs for 74 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 = -198.171506849 -198.171506849 -198.171506849 Force two-norm initial, final = 2.52995e-07 1.13185e-09 Force max component initial, final = 1.89969e-07 3.32998e-10 Final line search alpha, max atom move = 0.5 1.66499e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04037 | 0.04037 | 0.04037 | 0.0 | 3.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Other | | 0.03188 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375326 -198.17151 -198.17151 2.9883161e-06 -4.7575375e-05 -2.6896684e-06 5.9229991e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375326 -198.17151 -198.17151 2.9883161e-06 -4.7575375e-05 -2.6896684e-06 5.9229991e-05 -198.17151 0 375400 -198.17151 -198.17151 5.7615951e-08 1.4563144e-07 -3.1521313e-08 5.8737725e-08 -198.17151 0 375500 -198.17151 -198.17151 -6.7398349e-09 -1.0863601e-08 -4.3839598e-09 -4.9719444e-09 -198.17151 0 375598 -198.17151 -198.17151 4.0908291e-10 4.4629671e-10 2.9239672e-10 4.8855529e-10 -198.17151 0 Loop time of 4.44368 on 1 procs for 272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506843 -198.171506843 -198.171506843 Force two-norm initial, final = 2.53239e-07 2.89745e-12 Force max component initial, final = 1.90069e-07 1.56778e-12 Final line search alpha, max atom move = 1 1.56778e-12 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2329 | 4.2329 | 4.2329 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050284 | 0.050284 | 0.050284 | 0.0 | 1.13 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.01 Other | | 0.1598 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375598 -198.17151 -198.17151 3.0277784e-06 -4.74627e-05 -2.6426356e-06 5.9188671e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375598 -198.17151 -198.17151 3.0277784e-06 -4.74627e-05 -2.6426356e-06 5.9188671e-05 -198.17151 0 375600 -198.17151 -198.17151 2.7692537e-05 4.90852e-05 1.8419368e-06 3.2150473e-05 -198.17151 0 375669 -198.17151 -198.17151 -1.0800005e-07 -9.6391478e-08 -1.1266382e-07 -1.1494485e-07 -198.17151 0 Loop time of 1.15342 on 1 procs for 71 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506837 -198.171506837 -198.171506837 Force two-norm initial, final = 2.52937e-07 1.20093e-09 Force max component initial, final = 1.89937e-07 3.68859e-10 Final line search alpha, max atom move = 0.5 1.84429e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035264 | 0.0035264 | 0.0035264 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Other | | 0.06801 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375669 -198.17151 -198.17151 2.9183731e-06 -4.7551091e-05 -2.7607476e-06 5.9066958e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375669 -198.17151 -198.17151 2.9183731e-06 -4.7551091e-05 -2.7607476e-06 5.9066958e-05 -198.17151 0 375700 -198.17151 -198.17151 -4.4273857e-06 -4.3833179e-06 -4.5021337e-06 -4.3967056e-06 -198.17151 0 375742 -198.17151 -198.17151 1.1706906e-08 1.0389322e-08 -1.6911817e-09 2.6422578e-08 -198.17151 0 Loop time of 1.19633 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506832 -198.171506832 -198.171506832 Force two-norm initial, final = 2.52828e-07 8.90648e-10 Force max component initial, final = 1.89546e-07 2.60504e-10 Final line search alpha, max atom move = 0.5 1.30252e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 3.36 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Other | | 0.08869 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375742 -198.17151 -198.17151 3.0370308e-06 -4.7435844e-05 -2.6550744e-06 5.9202011e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375742 -198.17151 -198.17151 3.0370308e-06 -4.7435844e-05 -2.6550744e-06 5.9202011e-05 -198.17151 0 375751 -198.17151 -198.17151 1.1777781e-08 -2.4277619e-06 3.0086598e-06 -5.4556453e-07 -198.17151 0 Loop time of 0.160956 on 1 procs for 9 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 = -198.171506826 -198.171506826 -198.171506826 Force two-norm initial, final = 2.52918e-07 1.8422e-08 Force max component initial, final = 1.8998e-07 9.65481e-09 Final line search alpha, max atom move = 1 9.65481e-09 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14275 | 0.14275 | 0.14275 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Other | | 0.01774 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375751 -198.17151 -198.17151 3.0360778e-06 -4.9865597e-05 3.5006426e-07 5.8623766e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375751 -198.17151 -198.17151 3.0360778e-06 -4.9865597e-05 3.5006426e-07 5.8623766e-05 -198.17151 0 375800 -198.17151 -198.17151 -8.8621183e-07 -2.9005397e-06 6.5101764e-07 -4.091134e-07 -198.17151 0 375884 -198.17151 -198.17151 7.9238083e-10 7.9851307e-10 1.165759e-09 4.1287039e-10 -198.17151 0 Loop time of 2.18302 on 1 procs for 133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150682 -198.17150682 -198.17150682 Force two-norm initial, final = 2.56533e-07 6.26378e-12 Force max component initial, final = 1.88124e-07 3.74093e-12 Final line search alpha, max atom move = 1 3.74093e-12 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0172 | 2.0172 | 2.0172 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067688 | 0.067688 | 0.067688 | 0.0 | 3.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Other | | 0.09778 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 375884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375884 -198.17151 -198.17151 3.0241021e-06 -4.7428544e-05 -2.6626406e-06 5.9163491e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375884 -198.17151 -198.17151 3.0241021e-06 -4.7428544e-05 -2.6626406e-06 5.9163491e-05 -198.17151 0 375900 -198.17151 -198.17151 3.0615695e-06 3.0678945e-06 3.0247135e-06 3.0921006e-06 -198.17151 0 376000 -198.17151 -198.17151 7.3328953e-08 -3.7492695e-08 1.5138064e-07 1.0609892e-07 -198.17151 0 376100 -198.17151 -198.17151 9.1367224e-10 8.7172571e-10 4.3116238e-10 1.4381286e-09 -198.17151 0 376199 -198.17151 -198.17151 3.9440164e-09 6.5925483e-09 -1.4461041e-11 5.2539618e-09 -198.17151 0 Loop time of 5.18477 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506814 -198.171506814 -198.171506814 Force two-norm initial, final = 2.52812e-07 2.7204e-11 Force max component initial, final = 1.89856e-07 2.11555e-11 Final line search alpha, max atom move = 1 2.11555e-11 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7738 | 4.7738 | 4.7738 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093103 | 0.093103 | 0.093103 | 0.0 | 1.80 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.01 Other | | 0.3171 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376199 -198.17151 -198.17151 3.0262268e-06 -4.7414306e-05 -2.6690746e-06 5.9162061e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376199 -198.17151 -198.17151 3.0262268e-06 -4.7414306e-05 -2.6690746e-06 5.9162061e-05 -198.17151 0 376200 -198.17151 -198.17151 -2.7910766e-06 -2.6473405e-06 3.7793285e-06 -9.5052177e-06 -198.17151 0 376300 -198.17151 -198.17151 6.2983332e-09 1.2846169e-08 1.3879349e-08 -7.8305178e-09 -198.17151 0 376311 -198.17151 -198.17151 3.040175e-09 5.2040319e-09 4.0330983e-09 -1.1660528e-10 -198.17151 0 Loop time of 1.8356 on 1 procs for 112 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 = -198.171506809 -198.171506809 -198.171506809 Force two-norm initial, final = 2.52781e-07 3.22287e-11 Force max component initial, final = 1.89851e-07 1.66998e-11 Final line search alpha, max atom move = 1 1.66998e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7354 | 1.7354 | 1.7354 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 1.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Other | | 0.07406 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376311 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376311 -198.17151 -198.17151 3.0243159e-06 -4.7407257e-05 -2.6702532e-06 5.9150458e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376311 -198.17151 -198.17151 3.0243159e-06 -4.7407257e-05 -2.6702532e-06 5.9150458e-05 -198.17151 0 376380 -198.17151 -198.17151 -4.6738131e-08 -2.6581718e-08 -8.6424939e-08 -2.7207735e-08 -198.17151 0 Loop time of 1.13025 on 1 procs for 69 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506803 -198.171506803 -198.171506803 Force two-norm initial, final = 2.5274e-07 1.81681e-09 Force max component initial, final = 1.89814e-07 4.27526e-10 Final line search alpha, max atom move = 0.5 2.13763e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035043 | 0.0035043 | 0.0035043 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Other | | 0.03102 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376380 -198.17151 -198.17151 2.973531e-06 -4.7430584e-05 -2.7658947e-06 5.9117071e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376380 -198.17151 -198.17151 2.973531e-06 -4.7430584e-05 -2.7658947e-06 5.9117071e-05 -198.17151 0 376400 -198.17151 -198.17151 2.2327422e-06 1.8689982e-06 2.7968348e-06 2.0323935e-06 -198.17151 0 376500 -198.17151 -198.17151 1.2947652e-07 -2.4913703e-07 6.1483939e-07 2.2727203e-08 -198.17151 0 376575 -198.17151 -198.17151 2.7029104e-09 -1.5295242e-08 1.3087316e-08 1.0316658e-08 -198.17151 0 Loop time of 3.20829 on 1 procs for 195 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506797 -198.171506797 -198.171506797 Force two-norm initial, final = 2.52753e-07 8.00262e-11 Force max component initial, final = 1.89707e-07 4.90825e-11 Final line search alpha, max atom move = 1 4.90825e-11 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079103 | 0.079103 | 0.079103 | 0.0 | 2.47 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Other | | 0.1322 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376575 -198.17151 -198.17151 3.0219864e-06 -4.7410796e-05 -2.6716102e-06 5.9148365e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376575 -198.17151 -198.17151 3.0219864e-06 -4.7410796e-05 -2.6716102e-06 5.9148365e-05 -198.17151 0 376600 -198.17151 -198.17151 -9.1757735e-07 -2.5280923e-06 3.024407e-07 -5.2708044e-07 -198.17151 0 376700 -198.17151 -198.17151 2.6836237e-09 5.0631e-08 -3.4772861e-08 -7.8072672e-09 -198.17151 0 376800 -198.17151 -198.17151 -3.2501746e-09 -3.1601971e-09 -4.4402904e-09 -2.1500363e-09 -198.17151 0 376900 -198.17151 -198.17151 1.6640494e-09 2.5118426e-09 8.1895839e-10 1.6613472e-09 -198.17151 0 376910 -198.17151 -198.17151 2.5019697e-09 5.4433235e-10 1.7665001e-09 5.1950768e-09 -198.17151 0 Loop time of 5.49976 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506792 -198.171506792 -198.171506792 Force two-norm initial, final = 2.52738e-07 1.79512e-11 Force max component initial, final = 1.89808e-07 1.6671e-11 Final line search alpha, max atom move = 1 1.6671e-11 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1086 | 5.1086 | 5.1086 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 2.90 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.01 Other | | 0.231 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376910 -198.17151 -198.17151 3.0207461e-06 -4.738651e-05 -2.6881939e-06 5.9136942e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376910 -198.17151 -198.17151 3.0207461e-06 -4.738651e-05 -2.6881939e-06 5.9136942e-05 -198.17151 0 376946 -198.17151 -198.17151 1.4676875e-08 9.4063377e-08 8.5119598e-08 -1.3515235e-07 -198.17151 0 Loop time of 0.607714 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506786 -198.171506786 -198.171506786 Force two-norm initial, final = 2.52669e-07 3.4749e-09 Force max component initial, final = 1.89771e-07 1.43124e-09 Final line search alpha, max atom move = 0.5 7.15622e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57994 | 0.57994 | 0.57994 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Other | | 0.02586 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 376946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376946 -198.17151 -198.17151 3.031905e-06 -4.7284556e-05 -2.6100612e-06 5.8990333e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376946 -198.17151 -198.17151 3.031905e-06 -4.7284556e-05 -2.6100612e-06 5.8990333e-05 -198.17151 0 377000 -198.17151 -198.17151 -2.2796843e-06 -5.305745e-06 4.9868409e-07 -2.031992e-06 -198.17151 0 377001 -198.17151 -198.17151 5.3987829e-08 2.2357131e-07 -1.0905642e-07 4.7448596e-08 -198.17151 0 Loop time of 0.917451 on 1 procs for 55 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 = -198.17150678 -198.17150678 -198.17150678 Force two-norm initial, final = 2.52138e-07 3.85285e-09 Force max component initial, final = 1.893e-07 9.01439e-10 Final line search alpha, max atom move = 1 9.01439e-10 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84903 | 0.84903 | 0.84903 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Other | | 0.06542 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377001 -198.17151 -198.17151 3.070189e-06 -4.714664e-05 -2.8094783e-06 5.9166685e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377001 -198.17151 -198.17151 3.070189e-06 -4.714664e-05 -2.8094783e-06 5.9166685e-05 -198.17151 0 377052 -198.17151 -198.17151 -4.0422293e-08 -4.2690237e-07 -3.5404842e-07 6.5968391e-07 -198.17151 0 Loop time of 0.844792 on 1 procs for 51 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506774 -198.171506774 -198.171506774 Force two-norm initial, final = 2.52334e-07 5.26853e-09 Force max component initial, final = 1.89866e-07 2.11693e-09 Final line search alpha, max atom move = 1 2.11693e-09 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77319 | 0.77319 | 0.77319 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025473 | 0.0025473 | 0.0025473 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Other | | 0.06895 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377052 -198.17151 -198.17151 2.9748003e-06 -4.7788583e-05 -3.0596702e-06 5.9772654e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377052 -198.17151 -198.17151 2.9748003e-06 -4.7788583e-05 -3.0596702e-06 5.9772654e-05 -198.17151 0 377100 -198.17151 -198.17151 -9.8165079e-06 -9.3268359e-06 -1.1064858e-05 -9.0578294e-06 -198.17151 0 377167 -198.17151 -198.17151 -5.6039664e-09 9.8662298e-09 5.8204113e-09 -3.249854e-08 -198.17151 0 Loop time of 1.89499 on 1 procs for 115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506769 -198.171506769 -198.171506769 Force two-norm initial, final = 2.55049e-07 1.11007e-10 Force max component initial, final = 1.91811e-07 1.04288e-10 Final line search alpha, max atom move = 1 1.04288e-10 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046301 | 0.046301 | 0.046301 | 0.0 | 2.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Other | | 0.095 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377167 -198.17151 -198.17151 3.0085817e-06 -4.7343384e-05 -2.7050278e-06 5.9074157e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377167 -198.17151 -198.17151 3.0085817e-06 -4.7343384e-05 -2.7050278e-06 5.9074157e-05 -198.17151 0 377200 -198.17151 -198.17151 -2.5974101e-06 -1.6574487e-06 -1.7902405e-06 -4.3445411e-06 -198.17151 0 377300 -198.17151 -198.17151 1.6845272e-08 4.7929359e-08 4.9025434e-08 -4.6418978e-08 -198.17151 0 377400 -198.17151 -198.17151 3.6066055e-09 -2.0684128e-08 9.4178469e-09 2.2086097e-08 -198.17151 0 377500 -198.17151 -198.17151 1.1646458e-09 1.4561984e-10 1.1221445e-09 2.226173e-09 -198.17151 0 377600 -198.17151 -198.17151 7.376433e-10 1.2037692e-09 5.9034627e-10 4.1881446e-10 -198.17151 0 377634 -198.17151 -198.17151 9.7801111e-10 2.3110803e-09 1.3645193e-09 -7.415662e-10 -198.17151 0 Loop time of 7.70931 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506763 -198.171506763 -198.171506763 Force two-norm initial, final = 2.52435e-07 8.97967e-12 Force max component initial, final = 1.89569e-07 7.41627e-12 Final line search alpha, max atom move = 1 7.41627e-12 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2053 | 7.2053 | 7.2053 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 2.20 Output | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.21 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.3167 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377634 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377634 -198.17151 -198.17151 3.0141622e-06 -4.734242e-05 -2.7147673e-06 5.9099674e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377634 -198.17151 -198.17151 3.0141622e-06 -4.734242e-05 -2.7147673e-06 5.9099674e-05 -198.17151 0 377643 -198.17151 -198.17151 -2.8962712e-08 -7.5123229e-06 7.4981641e-06 -7.2729266e-08 -198.17151 0 Loop time of 0.164925 on 1 procs for 9 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 = -198.171506757 -198.171506757 -198.171506757 Force two-norm initial, final = 2.52496e-07 3.65887e-08 Force max component initial, final = 1.89651e-07 2.41071e-08 Final line search alpha, max atom move = 1 2.41071e-08 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14269 | 0.14269 | 0.14269 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Other | | 0.02176 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377643 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377643 -198.17151 -198.17151 2.9832097e-06 -5.484865e-05 4.7768413e-06 5.9021438e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377643 -198.17151 -198.17151 2.9832097e-06 -5.484865e-05 4.7768413e-06 5.9021438e-05 -198.17151 0 377700 -198.17151 -198.17151 6.5041851e-08 8.4891336e-08 5.4718943e-08 5.5515275e-08 -198.17151 0 377797 -198.17151 -198.17151 1.7075861e-08 1.7971624e-08 -1.1716578e-09 3.4427618e-08 -198.17151 0 Loop time of 2.53812 on 1 procs for 154 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 = -198.171506751 -198.171506751 -198.171506751 Force two-norm initial, final = 2.68141e-07 1.2558e-10 Force max component initial, final = 1.894e-07 1.10478e-10 Final line search alpha, max atom move = 1 1.10478e-10 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3515 | 2.3515 | 2.3515 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048438 | 0.048438 | 0.048438 | 0.0 | 1.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.016614 | 0.016614 | 0.016614 | 0.0 | 0.65 Other | | 0.1215 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 377797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377797 -198.17151 -198.17151 3.0282171e-06 -4.7309903e-05 -2.7277257e-06 5.912228e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377797 -198.17151 -198.17151 3.0282171e-06 -4.7309903e-05 -2.7277257e-06 5.912228e-05 -198.17151 0 377800 -198.17151 -198.17151 -4.078529e-05 3.3909032e-06 -0.00011687344 -8.8733272e-06 -198.17151 0 377900 -198.17151 -198.17151 8.746099e-11 5.5591227e-10 -1.1762522e-10 -1.7590408e-10 -198.17151 0 378000 -198.17151 -198.17151 9.0807954e-10 -1.5209378e-09 4.3726066e-10 3.8079157e-09 -198.17151 0 378020 -198.17151 -198.17151 -3.2767198e-09 -4.9760447e-09 -5.9036789e-10 -4.2637469e-09 -198.17151 0 Loop time of 3.66628 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506746 -198.171506746 -198.171506746 Force two-norm initial, final = 2.52489e-07 2.1228e-11 Force max component initial, final = 1.89724e-07 1.59682e-11 Final line search alpha, max atom move = 1 1.59682e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4408 | 3.4408 | 3.4408 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031281 | 0.031281 | 0.031281 | 0.0 | 0.85 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.01 Other | | 0.1937 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 378020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378020 -198.17151 -198.17151 3.0068508e-06 -4.7324384e-05 -2.7323811e-06 5.9077318e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378020 -198.17151 -198.17151 3.0068508e-06 -4.7324384e-05 -2.7323811e-06 5.9077318e-05 -198.17151 0 378100 -198.17151 -198.17151 -1.4632548e-08 1.3816179e-07 -6.527034e-08 -1.1678909e-07 -198.17151 0 378200 -198.17151 -198.17151 -1.9510896e-09 -2.5652299e-09 -2.105191e-09 -1.1828478e-09 -198.17151 0 378294 -198.17151 -198.17151 9.0058828e-10 2.0485127e-09 6.693752e-10 -1.6123052e-11 -198.17151 0 Loop time of 4.4855 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150674 -198.17150674 -198.17150674 Force two-norm initial, final = 2.52408e-07 9.54345e-12 Force max component initial, final = 1.8958e-07 6.57369e-12 Final line search alpha, max atom move = 1 6.57369e-12 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.096 | 4.096 | 4.096 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094801 | 0.094801 | 0.094801 | 0.0 | 2.11 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.01 Other | | 0.2941 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 378294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378294 -198.17151 -198.17151 3.0100124e-06 -4.7308924e-05 -2.7363955e-06 5.9075357e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378294 -198.17151 -198.17151 3.0100124e-06 -4.7308924e-05 -2.7363955e-06 5.9075357e-05 -198.17151 0 378300 -198.17151 -198.17151 -1.8705704e-05 -1.8577493e-05 -1.7212825e-05 -2.0326795e-05 -198.17151 0 378371 -198.17151 -198.17151 9.1961767e-07 -2.1335146e-06 4.3257552e-06 5.6661233e-07 -198.17151 0 Loop time of 1.26061 on 1 procs for 77 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506734 -198.171506734 -198.171506734 Force two-norm initial, final = 2.52374e-07 1.56575e-08 Force max component initial, final = 1.89573e-07 1.38814e-08 Final line search alpha, max atom move = 1 1.38814e-08 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024183 | 0.024183 | 0.024183 | 0.0 | 1.92 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Other | | 0.06876 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 378371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378371 -198.17151 -198.17151 3.9277102e-06 -4.9436015e-05 1.5834749e-06 5.963567e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378371 -198.17151 -198.17151 3.9277102e-06 -4.9436015e-05 1.5834749e-06 5.963567e-05 -198.17151 0 378400 -198.17151 -198.17151 -5.5644731e-06 -6.4570928e-06 -6.1580072e-06 -4.0783193e-06 -198.17151 0 378500 -198.17151 -198.17151 -2.1783241e-06 -1.1111943e-06 -2.89004e-06 -2.5337379e-06 -198.17151 0 378600 -198.17151 -198.17151 -6.0777161e-07 -9.0825678e-07 -4.1015304e-07 -5.04905e-07 -198.17151 0 378700 -198.17151 -198.17151 -1.281135e-07 -2.1157894e-07 -1.5179007e-07 -2.09715e-08 -198.17151 0 378737 -198.17151 -198.17151 2.4466799e-09 1.2267057e-08 3.7058364e-09 -8.6328542e-09 -198.17151 0 Loop time of 5.98091 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506729 -198.171506729 -198.171506729 Force two-norm initial, final = 2.57982e-07 1.01043e-09 Force max component initial, final = 1.91371e-07 2.61161e-10 Final line search alpha, max atom move = 0.5 1.3058e-10 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4054 | 5.4054 | 5.4054 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 2.55 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.01 Other | | 0.4223 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 378737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378737 -198.17151 -198.17151 3.0095617e-06 -4.728173e-05 -2.7437705e-06 5.9054185e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378737 -198.17151 -198.17151 3.0095617e-06 -4.728173e-05 -2.7437705e-06 5.9054185e-05 -198.17151 0 378800 -198.17151 -198.17151 -7.4097327e-07 -4.1891616e-07 -1.080882e-06 -7.2312166e-07 -198.17151 0 378804 -198.17151 -198.17151 8.0851863e-10 6.3913441e-08 5.0363768e-08 -1.1185165e-07 -198.17151 0 Loop time of 1.09993 on 1 procs for 67 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506723 -198.171506723 -198.171506723 Force two-norm initial, final = 2.52322e-07 2.02084e-09 Force max component initial, final = 1.89505e-07 4.97893e-10 Final line search alpha, max atom move = 0.5 2.48947e-10 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043995 | 0.043995 | 0.043995 | 0.0 | 4.00 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Other | | 0.04684 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 378804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378804 -198.17151 -198.17151 3.0069086e-06 -4.7221628e-05 -2.7023375e-06 5.8944692e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378804 -198.17151 -198.17151 3.0069086e-06 -4.7221628e-05 -2.7023375e-06 5.8944692e-05 -198.17151 0 378900 -198.17151 -198.17151 1.0696041e-06 2.3609617e-06 2.4981784e-07 5.9803273e-07 -198.17151 0 379000 -198.17151 -198.17151 3.2380615e-07 4.5177418e-07 4.1138912e-07 1.0825515e-07 -198.17151 0 379022 -198.17151 -198.17151 7.6228561e-07 6.6795057e-07 5.1817722e-07 1.100729e-06 -198.17151 0 Loop time of 3.5708 on 1 procs for 218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506717 -198.171506717 -198.171506717 Force two-norm initial, final = 2.51911e-07 4.80458e-09 Force max component initial, final = 1.89154e-07 3.53225e-09 Final line search alpha, max atom move = 1 3.53225e-09 Iterations, force evaluations = 218 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3224 | 3.3224 | 3.3224 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031245 | 0.031245 | 0.031245 | 0.0 | 0.88 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.01 Other | | 0.2167 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379022 -198.17151 -198.17151 3.7673836e-06 -4.660916e-05 -2.2397349e-06 6.0151046e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379022 -198.17151 -198.17151 3.7673836e-06 -4.660916e-05 -2.2397349e-06 6.0151046e-05 -198.17151 0 379100 -198.17151 -198.17151 4.1709974e-07 1.5473565e-07 2.0643292e-07 8.9013064e-07 -198.17151 0 379106 -198.17151 -198.17151 -1.7289139e-07 1.114486e-06 4.3208973e-07 -2.0652498e-06 -198.17151 0 Loop time of 1.35832 on 1 procs for 84 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506711 -198.171506711 -198.171506711 Force two-norm initial, final = 2.53604e-07 7.7506e-09 Force max component initial, final = 1.93025e-07 6.6274e-09 Final line search alpha, max atom move = 1 6.6274e-09 Iterations, force evaluations = 84 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2273 | 1.2273 | 1.2273 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 1.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Other | | 0.1105 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379106 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379106 -198.17151 -198.17151 2.8311534e-06 -4.6154187e-05 -2.3311178e-06 5.6978765e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379106 -198.17151 -198.17151 2.8311534e-06 -4.6154187e-05 -2.3311178e-06 5.6978765e-05 -198.17151 0 379196 -198.17151 -198.17151 5.0306466e-09 1.9513208e-08 9.8934876e-09 -1.4314756e-08 -198.17151 0 Loop time of 1.48565 on 1 procs for 90 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506706 -198.171506706 -198.171506706 Force two-norm initial, final = 2.45037e-07 9.12063e-11 Force max component initial, final = 1.82845e-07 6.2618e-11 Final line search alpha, max atom move = 1 6.2618e-11 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024943 | 0.024943 | 0.024943 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Other | | 0.1321 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379196 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379196 -198.17151 -198.17151 3.0080762e-06 -4.7240669e-05 -2.7584971e-06 5.9023394e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379196 -198.17151 -198.17151 3.0080762e-06 -4.7240669e-05 -2.7584971e-06 5.9023394e-05 -198.17151 0 379200 -198.17151 -198.17151 2.0795423e-08 -3.3779032e-08 1.0296427e-07 -6.7989633e-09 -198.17151 0 379300 -198.17151 -198.17151 1.0899766e-07 2.7300716e-07 1.984133e-07 -1.4442749e-07 -198.17151 0 379367 -198.17151 -198.17151 1.0000288e-08 3.4028454e-08 -1.9133815e-09 -2.1142076e-09 -198.17151 0 Loop time of 2.81873 on 1 procs for 171 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1715067 -198.1715067 -198.1715067 Force two-norm initial, final = 2.52116e-07 1.14552e-10 Force max component initial, final = 1.89407e-07 1.09198e-10 Final line search alpha, max atom move = 1 1.09198e-10 Iterations, force evaluations = 171 341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.543 | 2.543 | 2.543 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 1.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Other | | 0.2464 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379367 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379367 -198.17151 -198.17151 3.0120399e-06 -4.7217712e-05 -2.7754992e-06 5.9029331e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379367 -198.17151 -198.17151 3.0120399e-06 -4.7217712e-05 -2.7754992e-06 5.9029331e-05 -198.17151 0 379400 -198.17151 -198.17151 -3.1147078e-06 -3.3209053e-06 -2.8734005e-06 -3.1498176e-06 -198.17151 0 379432 -198.17151 -198.17151 -9.8779021e-09 -1.4774795e-08 -1.4999372e-08 1.4046146e-10 -198.17151 0 Loop time of 1.08459 on 1 procs for 65 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506694 -198.171506694 -198.171506694 Force two-norm initial, final = 2.52089e-07 2.58752e-09 Force max component initial, final = 1.89426e-07 6.4504e-10 Final line search alpha, max atom move = 1 6.4504e-10 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023642 | 0.023642 | 0.023642 | 0.0 | 2.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Other | | 0.05087 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379432 -198.17151 -198.17151 2.991144e-06 -4.7258081e-05 -2.793866e-06 5.9025379e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379432 -198.17151 -198.17151 2.991144e-06 -4.7258081e-05 -2.793866e-06 5.9025379e-05 -198.17151 0 379500 -198.17151 -198.17151 5.9874256e-08 -1.6665493e-06 1.696313e-06 1.4985902e-07 -198.17151 0 379600 -198.17151 -198.17151 6.9649438e-09 2.3964417e-08 3.167256e-09 -6.2368419e-09 -198.17151 0 379638 -198.17151 -198.17151 -4.4530047e-10 -1.7472697e-10 -7.161018e-10 -4.4507264e-10 -198.17151 0 Loop time of 3.38764 on 1 procs for 206 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506689 -198.171506689 -198.171506689 Force two-norm initial, final = 2.52105e-07 3.39527e-12 Force max component initial, final = 1.89413e-07 2.29798e-12 Final line search alpha, max atom move = 1 2.29798e-12 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1165 | 3.1165 | 3.1165 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087774 | 0.087774 | 0.087774 | 0.0 | 2.59 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.01 Other | | 0.1828 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 379638 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379638 -198.17151 -198.17151 2.9995598e-06 -4.7235017e-05 -2.7847781e-06 5.9018474e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379638 -198.17151 -198.17151 2.9995598e-06 -4.7235017e-05 -2.7847781e-06 5.9018474e-05 -198.17151 0 379700 -198.17151 -198.17151 -1.5590043e-06 -1.5268217e-06 -1.5482049e-06 -1.6019863e-06 -198.17151 0 379800 -198.17151 -198.17151 6.2400608e-09 4.868e-09 -6.4868674e-09 2.033905e-08 -198.17151 0 379900 -198.17151 -198.17151 -2.034117e-09 -3.8270352e-09 5.8430097e-10 -2.8596167e-09 -198.17151 0 380000 -198.17151 -198.17151 1.2733869e-09 1.584768e-09 -2.0632025e-10 2.441713e-09 -198.17151 0 380011 -198.17151 -198.17151 -5.4382602e-09 -8.1203253e-09 -1.0440506e-08 2.2460512e-09 -198.17151 0 Loop time of 6.12334 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506683 -198.171506683 -198.171506683 Force two-norm initial, final = 2.52098e-07 4.31266e-11 Force max component initial, final = 1.89391e-07 3.35037e-11 Final line search alpha, max atom move = 1 3.35037e-11 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7125 | 5.7125 | 5.7125 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079623 | 0.079623 | 0.079623 | 0.0 | 1.30 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.3302 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380011 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380011 -198.17151 -198.17151 2.993561e-06 -4.7234515e-05 -2.7997629e-06 5.9014961e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380011 -198.17151 -198.17151 2.993561e-06 -4.7234515e-05 -2.7997629e-06 5.9014961e-05 -198.17151 0 380100 -198.17151 -198.17151 8.5479561e-08 6.1326717e-08 9.3434738e-08 1.0167723e-07 -198.17151 0 380120 -198.17151 -198.17151 3.4695809e-07 -1.1624075e-07 1.3484371e-06 -1.913221e-07 -198.17151 0 Loop time of 1.78891 on 1 procs for 109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506677 -198.171506677 -198.171506677 Force two-norm initial, final = 2.5209e-07 4.40452e-09 Force max component initial, final = 1.89379e-07 4.32714e-09 Final line search alpha, max atom move = 1 4.32714e-09 Iterations, force evaluations = 109 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7053 | 1.7053 | 1.7053 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054674 | 0.0054674 | 0.0054674 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Other | | 0.07789 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380120 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380120 -198.17151 -198.17151 3.3449498e-06 -4.7334167e-05 -1.4461194e-06 5.8815136e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380120 -198.17151 -198.17151 3.3449498e-06 -4.7334167e-05 -1.4461194e-06 5.8815136e-05 -198.17151 0 380191 -198.17151 -198.17151 5.7900661e-09 1.3975935e-08 2.6835364e-09 7.1072682e-10 -198.17151 0 Loop time of 1.15278 on 1 procs for 71 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506672 -198.171506672 -198.171506672 Force two-norm initial, final = 2.51693e-07 1.90741e-09 Force max component initial, final = 1.88738e-07 4.6344e-10 Final line search alpha, max atom move = 0.5 2.3172e-10 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Other | | 0.06794 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380191 -198.17151 -198.17151 3.0027462e-06 -4.7195503e-05 -2.7970804e-06 5.9000822e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380191 -198.17151 -198.17151 3.0027462e-06 -4.7195503e-05 -2.7970804e-06 5.9000822e-05 -198.17151 0 380200 -198.17151 -198.17151 1.5042112e-08 -4.4540703e-06 5.3373713e-06 -8.3817468e-07 -198.17151 0 380287 -198.17151 -198.17151 3.0593652e-09 2.5649493e-09 2.6121853e-09 4.0009608e-09 -198.17151 0 Loop time of 1.55441 on 1 procs for 96 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506666 -198.171506666 -198.171506666 Force two-norm initial, final = 2.51978e-07 2.26867e-11 Force max component initial, final = 1.89334e-07 1.28391e-11 Final line search alpha, max atom move = 1 1.28391e-11 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 1.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Other | | 0.07181 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380287 -198.17151 -198.17151 2.999008e-06 -4.7198444e-05 -2.8024048e-06 5.8997873e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380287 -198.17151 -198.17151 2.999008e-06 -4.7198444e-05 -2.8024048e-06 5.8997873e-05 -198.17151 0 380300 -198.17151 -198.17151 -6.2471667e-09 -1.4784399e-07 -8.0259935e-08 2.0936242e-07 -198.17151 0 380400 -198.17151 -198.17151 1.4181079e-07 1.1659373e-07 2.8030004e-07 2.8538612e-08 -198.17151 0 380500 -198.17151 -198.17151 2.2279317e-08 2.7014113e-08 1.6725268e-08 2.3098571e-08 -198.17151 0 380514 -198.17151 -198.17151 -8.5203299e-10 -1.1067354e-09 -6.4758552e-10 -8.017781e-10 -198.17151 0 Loop time of 3.69075 on 1 procs for 227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150666 -198.17150666 -198.17150666 Force two-norm initial, final = 2.51979e-07 7.20541e-12 Force max component initial, final = 1.89325e-07 3.55152e-12 Final line search alpha, max atom move = 1 3.55152e-12 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4533 | 3.4533 | 3.4533 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 0.85 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Other | | 0.2055 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380514 -198.17151 -198.17151 2.9941117e-06 -4.7193639e-05 -2.8108477e-06 5.8986822e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380514 -198.17151 -198.17151 2.9941117e-06 -4.7193639e-05 -2.8108477e-06 5.8986822e-05 -198.17151 0 380600 -198.17151 -198.17151 3.2513862e-08 3.8207855e-08 3.6027159e-08 2.3306572e-08 -198.17151 0 380700 -198.17151 -198.17151 1.6764899e-09 1.5898885e-09 -2.9052902e-11 3.4686341e-09 -198.17151 0 380740 -198.17151 -198.17151 -1.1010959e-09 -7.3494137e-10 -1.9061523e-09 -6.6219407e-10 -198.17151 0 Loop time of 3.71648 on 1 procs for 226 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506655 -198.171506655 -198.171506655 Force two-norm initial, final = 2.51944e-07 7.00362e-12 Force max component initial, final = 1.89289e-07 6.11686e-12 Final line search alpha, max atom move = 1 6.11686e-12 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4334 | 3.4334 | 3.4334 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 4.03 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.01 Other | | 0.1327 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380740 -198.17151 -198.17151 2.9928236e-06 -4.7184849e-05 -2.8173579e-06 5.8980677e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380740 -198.17151 -198.17151 2.9928236e-06 -4.7184849e-05 -2.8173579e-06 5.8980677e-05 -198.17151 0 380800 -198.17151 -198.17151 4.1376946e-08 -8.18262e-07 -2.498801e-07 1.1922729e-06 -198.17151 0 380891 -198.17151 -198.17151 1.4588676e-08 5.6419297e-09 5.2145407e-09 3.2909556e-08 -198.17151 0 Loop time of 2.478 on 1 procs for 151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506649 -198.171506649 -198.171506649 Force two-norm initial, final = 2.51913e-07 1.08602e-10 Force max component initial, final = 1.89269e-07 1.05607e-10 Final line search alpha, max atom move = 1 1.05607e-10 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2919 | 2.2919 | 2.2919 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.84 Other | | 0.1415 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 380891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380891 -198.17151 -198.17151 3.0075053e-06 -4.7170001e-05 -2.8154816e-06 5.9007998e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380891 -198.17151 -198.17151 3.0075053e-06 -4.7170001e-05 -2.8154816e-06 5.9007998e-05 -198.17151 0 380900 -198.17151 -198.17151 7.2105485e-10 -2.1543785e-06 2.7663645e-06 -6.0982284e-07 -198.17151 0 381000 -198.17151 -198.17151 4.9273926e-09 -1.4497728e-08 5.3221684e-09 2.3957738e-08 -198.17151 0 381032 -198.17151 -198.17151 2.2133967e-09 2.2863808e-09 3.8664626e-09 4.8734676e-10 -198.17151 0 Loop time of 2.32873 on 1 procs for 141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506643 -198.171506643 -198.171506643 Force two-norm initial, final = 2.5195e-07 1.96004e-11 Force max component initial, final = 1.89357e-07 1.24075e-11 Final line search alpha, max atom move = 1 1.24075e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1163 | 2.1163 | 2.1163 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047691 | 0.047691 | 0.047691 | 0.0 | 2.05 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Other | | 0.1644 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 381032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381032 -198.17151 -198.17151 2.9941295e-06 -4.7164919e-05 -2.8220048e-06 5.8969312e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381032 -198.17151 -198.17151 2.9941295e-06 -4.7164919e-05 -2.8220048e-06 5.8969312e-05 -198.17151 0 381100 -198.17151 -198.17151 4.9219918e-09 -6.430589e-08 -6.9776785e-08 1.4884865e-07 -198.17151 0 381200 -198.17151 -198.17151 7.6281082e-10 1.139633e-09 -7.0409391e-11 1.2192089e-09 -198.17151 0 381300 -198.17151 -198.17151 -8.0806345e-10 -1.4760335e-09 2.6283567e-10 -1.2109926e-09 -198.17151 0 381307 -198.17151 -198.17151 -4.7568434e-11 -6.2571057e-12 3.2808848e-11 -1.6925705e-10 -198.17151 0 Loop time of 4.53394 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506638 -198.171506638 -198.171506638 Force two-norm initial, final = 2.51847e-07 9.29539e-13 Force max component initial, final = 1.89233e-07 5.43147e-13 Final line search alpha, max atom move = 1 5.43147e-13 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2205 | 4.2205 | 4.2205 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054391 | 0.054391 | 0.054391 | 0.0 | 1.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.01 Other | | 0.2584 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 381307 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381307 -198.17151 -198.17151 2.9908207e-06 -4.715876e-05 -2.8311669e-06 5.8962389e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381307 -198.17151 -198.17151 2.9908207e-06 -4.715876e-05 -2.8311669e-06 5.8962389e-05 -198.17151 0 381400 -198.17151 -198.17151 7.2011117e-07 -2.8456851e-06 4.2426871e-06 7.6333154e-07 -198.17151 0 381408 -198.17151 -198.17151 -2.6704584e-06 -4.2424839e-06 -2.5289328e-06 -1.2399584e-06 -198.17151 0 Loop time of 1.67024 on 1 procs for 101 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506632 -198.171506632 -198.171506632 Force two-norm initial, final = 2.5182e-07 1.66386e-08 Force max component initial, final = 1.89211e-07 1.36142e-08 Final line search alpha, max atom move = 1 1.36142e-08 Iterations, force evaluations = 101 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041865 | 0.041865 | 0.041865 | 0.0 | 2.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Other | | 0.06875 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 381408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381408 -198.17151 -198.17151 3.194146e-07 -5.1392771e-05 -5.3653083e-06 5.7716323e-05 -198.17151 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 419430.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381408 -198.17151 -198.17151 3.194146e-07 -5.1392771e-05 -5.3653083e-06 5.7716323e-05 -198.17151 0 381500 -198.17151 -198.17151 3.0722685e-09 2.858366e-09 2.1769329e-09 4.1815066e-09 -198.17151 0 381600 -198.17151 -198.17151 1.493848e-08 4.5604181e-09 2.8183443e-08 1.2071579e-08 -198.17151 0 381640 -198.17151 -198.17151 3.8074549e-09 -5.0247454e-09 6.5157024e-09 9.9314078e-09 -198.17151 0 Loop time of 3.8241 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506626 -198.171506626 -198.171506626 Force two-norm initial, final = 2.57756e-07 4.25019e-11 Force max component initial, final = 1.85212e-07 3.187e-11 Final line search alpha, max atom move = 1 3.187e-11 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5194 | 3.5194 | 3.5194 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 0.84 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.01 Other | | 0.2722 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 381640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381640 -198.17151 -198.17151 2.9926729e-06 -4.7146807e-05 -2.8350923e-06 5.8959918e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381640 -198.17151 -198.17151 2.9926729e-06 -4.7146807e-05 -2.8350923e-06 5.8959918e-05 -198.17151 0 381700 -198.17151 -198.17151 -3.7679946e-06 -4.5447132e-06 -3.9817147e-06 -2.7775558e-06 -198.17151 0 381800 -198.17151 -198.17151 -2.6579329e-07 -1.9267605e-07 -2.2675091e-07 -3.7795292e-07 -198.17151 0 381900 -198.17151 -198.17151 3.4204296e-09 1.64116e-08 2.4330499e-08 -3.048081e-08 -198.17151 0 382000 -198.17151 -198.17151 1.6482608e-09 3.2724017e-10 -1.3538401e-09 5.9713823e-09 -198.17151 0 382100 -198.17151 -198.17151 3.3892249e-10 -7.3831327e-12 2.0052184e-09 -9.8106776e-10 -198.17151 0 382146 -198.17151 -198.17151 -1.4343346e-10 1.6308062e-10 5.3232155e-10 -1.1257026e-09 -198.17151 0 Loop time of 8.30833 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506621 -198.171506621 -198.171506621 Force two-norm initial, final = 2.5179e-07 4.3645e-12 Force max component initial, final = 1.89203e-07 3.61239e-12 Final line search alpha, max atom move = 1 3.61239e-12 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6699 | 7.6699 | 7.6699 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18385 | 0.18385 | 0.18385 | 0.0 | 2.21 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.01 Other | | 0.4534 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 382146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382146 -198.17151 -198.17151 2.9877164e-06 -4.7133174e-05 -2.8462839e-06 5.8942608e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382146 -198.17151 -198.17151 2.9877164e-06 -4.7133174e-05 -2.8462839e-06 5.8942608e-05 -198.17151 0 382183 -198.17151 -198.17151 2.0165099e-06 2.4002314e-06 1.7235132e-06 1.9257851e-06 -198.17151 0 Loop time of 0.614363 on 1 procs for 37 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 = -198.171506615 -198.171506615 -198.171506615 Force two-norm initial, final = 2.51724e-07 1.18207e-08 Force max component initial, final = 1.89147e-07 7.70236e-09 Final line search alpha, max atom move = 1 7.70236e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56997 | 0.56997 | 0.56997 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Other | | 0.02199 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 382183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382183 -198.17151 -198.17151 5.0033613e-06 -4.4724643e-05 -1.1285786e-06 6.0863305e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382183 -198.17151 -198.17151 5.0033613e-06 -4.4724643e-05 -1.1285786e-06 6.0863305e-05 -198.17151 0 382200 -198.17151 -198.17151 5.9196669e-09 1.9220431e-08 -2.5057607e-07 2.4911464e-07 -198.17151 0 382300 -198.17151 -198.17151 5.288537e-10 1.6485798e-09 5.9715784e-09 -6.033597e-09 -198.17151 0 382400 -198.17151 -198.17151 -1.6375111e-10 2.0222482e-10 -6.4113803e-10 -5.2340118e-11 -198.17151 0 382457 -198.17151 -198.17151 -1.0088843e-10 -3.0815549e-10 6.6041509e-10 -6.549249e-10 -198.17151 0 Loop time of 4.49721 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506609 -198.171506609 -198.171506609 Force two-norm initial, final = 2.51792e-07 3.27647e-12 Force max component initial, final = 1.95311e-07 2.11928e-12 Final line search alpha, max atom move = 1 2.11928e-12 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.131 | 4.131 | 4.131 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02997 | 0.02997 | 0.02997 | 0.0 | 0.67 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.01 Other | | 0.3355 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 382457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382457 -198.17151 -198.17151 2.9857441e-06 -4.7116742e-05 -2.8566332e-06 5.8930608e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382457 -198.17151 -198.17151 2.9857441e-06 -4.7116742e-05 -2.8566332e-06 5.8930608e-05 -198.17151 0 382500 -198.17151 -198.17151 5.1436786e-09 -1.2318762e-07 1.1297728e-06 -9.9115419e-07 -198.17151 0 382600 -198.17151 -198.17151 7.6790659e-07 1.0245031e-06 4.2460409e-07 8.5461263e-07 -198.17151 0 382700 -198.17151 -198.17151 3.5016302e-07 6.8019856e-07 -1.2723332e-07 4.9752381e-07 -198.17151 0 382789 -198.17151 -198.17151 5.7852949e-09 1.772473e-08 -1.1104228e-08 1.0735383e-08 -198.17151 0 Loop time of 5.4471 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506604 -198.171506604 -198.171506604 Force two-norm initial, final = 2.51664e-07 8.65726e-11 Force max component initial, final = 1.89109e-07 5.68788e-11 Final line search alpha, max atom move = 1 5.68788e-11 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0409 | 5.0409 | 5.0409 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089758 | 0.089758 | 0.089758 | 0.0 | 1.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.3156 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 382789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382789 -198.17151 -198.17151 2.9905801e-06 -4.7090267e-05 -2.8736274e-06 5.8935635e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382789 -198.17151 -198.17151 2.9905801e-06 -4.7090267e-05 -2.8736274e-06 5.8935635e-05 -198.17151 0 382800 -198.17151 -198.17151 -3.7410989e-06 -3.7074234e-06 -3.7455925e-06 -3.7702808e-06 -198.17151 0 382900 -198.17151 -198.17151 -1.1163117e-07 -4.4997068e-08 -4.2044775e-07 1.305513e-07 -198.17151 0 383000 -198.17151 -198.17151 -1.3657185e-09 7.3431886e-09 1.5264493e-09 -1.2966793e-08 -198.17151 0 383096 -198.17151 -198.17151 -6.6053544e-09 8.1205263e-10 -2.1905341e-08 1.2772248e-09 -198.17151 0 Loop time of 5.00664 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506598 -198.171506598 -198.171506598 Force two-norm initial, final = 2.51626e-07 7.11298e-11 Force max component initial, final = 1.89125e-07 7.02944e-11 Final line search alpha, max atom move = 1 7.02944e-11 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6178 | 4.6178 | 4.6178 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 3.07 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.2345 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383096 -198.17151 -198.17151 2.9771855e-06 -4.7098735e-05 -2.8896538e-06 5.8919946e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383096 -198.17151 -198.17151 2.9771855e-06 -4.7098735e-05 -2.8896538e-06 5.8919946e-05 -198.17151 0 383100 -198.17151 -198.17151 1.9263965e-08 -3.5543922e-08 1.0315527e-07 -9.8194556e-09 -198.17151 0 383172 -198.17151 -198.17151 -1.740633e-08 -1.0979797e-07 -9.417207e-08 1.5175105e-07 -198.17151 0 Loop time of 1.24135 on 1 procs for 76 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506592 -198.171506592 -198.171506592 Force two-norm initial, final = 2.51608e-07 1.34204e-09 Force max component initial, final = 1.89075e-07 4.8697e-10 Final line search alpha, max atom move = 1 4.8697e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037968 | 0.0037968 | 0.0037968 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Other | | 0.09288 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383172 -198.17151 -198.17151 2.9653736e-06 -4.7200861e-05 -2.9671627e-06 5.9064144e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383172 -198.17151 -198.17151 2.9653736e-06 -4.7200861e-05 -2.9671627e-06 5.9064144e-05 -198.17151 0 383200 -198.17151 -198.17151 -4.4624808e-06 -4.4947875e-06 -4.5091064e-06 -4.3835485e-06 -198.17151 0 383240 -198.17151 -198.17151 2.826144e-08 -3.0255599e-08 8.4303547e-08 3.0736373e-08 -198.17151 0 Loop time of 1.11867 on 1 procs for 68 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 = -198.171506587 -198.171506587 -198.171506587 Force two-norm initial, final = 2.52301e-07 1.74759e-09 Force max component initial, final = 1.89537e-07 4.31895e-10 Final line search alpha, max atom move = 0.5 2.15947e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034227 | 0.0034227 | 0.0034227 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Other | | 0.07139 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383240 -198.17151 -198.17151 3.0100476e-06 -4.7112893e-05 -2.7938406e-06 5.8936877e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383240 -198.17151 -198.17151 3.0100476e-06 -4.7112893e-05 -2.7938406e-06 5.8936877e-05 -198.17151 0 383300 -198.17151 -198.17151 6.1013911e-07 2.6868167e-06 -1.4130328e-06 5.5663342e-07 -198.17151 0 383349 -198.17151 -198.17151 -1.4906419e-08 -2.0746056e-08 -1.1993631e-08 -1.197957e-08 -198.17151 0 Loop time of 1.78108 on 1 procs for 109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506581 -198.171506581 -198.171506581 Force two-norm initial, final = 2.51648e-07 8.61898e-11 Force max component initial, final = 1.89129e-07 6.65742e-11 Final line search alpha, max atom move = 1 6.65742e-11 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 1.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Other | | 0.1061 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383349 -198.17151 -198.17151 2.9658571e-06 -4.7094898e-05 -2.8954168e-06 5.8887886e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383349 -198.17151 -198.17151 2.9658571e-06 -4.7094898e-05 -2.8954168e-06 5.8887886e-05 -198.17151 0 383400 -198.17151 -198.17151 -2.6174987e-08 -5.0709884e-07 -1.194514e-06 1.6230879e-06 -198.17151 0 383473 -198.17151 -198.17151 -5.3707973e-09 -8.1557453e-09 2.507061e-09 -1.0463707e-08 -198.17151 0 Loop time of 2.01973 on 1 procs for 124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506575 -198.171506575 -198.171506575 Force two-norm initial, final = 2.51522e-07 6.2621e-11 Force max component initial, final = 1.88972e-07 3.35781e-11 Final line search alpha, max atom move = 1 3.35781e-11 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8236 | 1.8236 | 1.8236 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 1.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Other | | 0.1695 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383473 -198.17151 -198.17151 2.9743729e-06 -4.7073846e-05 -2.8861842e-06 5.8883149e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383473 -198.17151 -198.17151 2.9743729e-06 -4.7073846e-05 -2.8861842e-06 5.8883149e-05 -198.17151 0 383500 -198.17151 -198.17151 7.5672367e-09 -2.1210241e-08 -2.9663117e-08 7.3575068e-08 -198.17151 0 383538 -198.17151 -198.17151 6.5288591e-06 6.6262577e-06 6.3502007e-06 6.6101188e-06 -198.17151 0 Loop time of 1.05889 on 1 procs for 65 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 = -198.17150657 -198.17150657 -198.17150657 Force two-norm initial, final = 2.51469e-07 3.63263e-08 Force max component initial, final = 1.88956e-07 2.12637e-08 Final line search alpha, max atom move = 1 2.12637e-08 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94371 | 0.94371 | 0.94371 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032451 | 0.0032451 | 0.0032451 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Other | | 0.1118 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383538 -198.17151 -198.17151 9.5075836e-06 -4.0430976e-05 3.4562689e-06 6.5497458e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383538 -198.17151 -198.17151 9.5075836e-06 -4.0430976e-05 3.4562689e-06 6.5497458e-05 -198.17151 0 383568 -198.17151 -198.17151 -6.8070752e-08 -5.9083419e-08 -9.7890144e-08 -4.7238692e-08 -198.17151 0 Loop time of 0.493601 on 1 procs for 30 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 = -198.171506564 -198.171506564 -198.171506564 Force two-norm initial, final = 2.56432e-07 4.53316e-09 Force max component initial, final = 2.10182e-07 1.72755e-09 Final line search alpha, max atom move = 1 1.72755e-09 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47096 | 0.47096 | 0.47096 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Other | | 0.02104 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383568 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383568 -198.17151 -198.17151 2.9096509e-06 -4.7107884e-05 -2.9970109e-06 5.8833848e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383568 -198.17151 -198.17151 2.9096509e-06 -4.7107884e-05 -2.9970109e-06 5.8833848e-05 -198.17151 0 383600 -198.17151 -198.17151 3.6576332e-07 3.405765e-07 4.1412296e-07 3.4259051e-07 -198.17151 0 383633 -198.17151 -198.17151 2.3416486e-06 4.2900972e-06 1.2208804e-06 1.5139681e-06 -198.17151 0 Loop time of 1.07508 on 1 procs for 65 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506559 -198.171506559 -198.171506559 Force two-norm initial, final = 2.5147e-07 1.53452e-08 Force max component initial, final = 1.88798e-07 1.3767e-08 Final line search alpha, max atom move = 1 1.3767e-08 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 4.08 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Other | | 0.03044 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383633 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383633 -198.17151 -198.17151 5.3183401e-06 -4.2750229e-05 -1.6835102e-06 6.038876e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383633 -198.17151 -198.17151 5.3183401e-06 -4.2750229e-05 -1.6835102e-06 6.038876e-05 -198.17151 0 383700 -198.17151 -198.17151 2.58228e-06 2.8263147e-06 2.5513999e-06 2.3691255e-06 -198.17151 0 383800 -198.17151 -198.17151 -1.547082e-09 -2.7298269e-10 3.0885098e-09 -7.4567732e-09 -198.17151 0 383809 -198.17151 -198.17151 4.4084524e-10 3.2997307e-11 1.310544e-09 -2.1005633e-11 -198.17151 0 Loop time of 2.91084 on 1 procs for 176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506553 -198.171506553 -198.171506553 Force two-norm initial, final = 2.47027e-07 7.68795e-12 Force max component initial, final = 1.93788e-07 4.20555e-12 Final line search alpha, max atom move = 1 4.20555e-12 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7601 | 2.7601 | 2.7601 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 0.86 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Other | | 0.1252 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383809 -198.17151 -198.17151 2.9761565e-06 -4.7031797e-05 -2.9082468e-06 5.8868513e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383809 -198.17151 -198.17151 2.9761565e-06 -4.7031797e-05 -2.9082468e-06 5.8868513e-05 -198.17151 0 383900 -198.17151 -198.17151 -4.6808676e-08 -9.7493999e-08 -8.391239e-08 4.098036e-08 -198.17151 0 383952 -198.17151 -198.17151 6.1188309e-09 -1.0291554e-09 1.1483145e-08 7.9025029e-09 -198.17151 0 Loop time of 2.3523 on 1 procs for 143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506547 -198.171506547 -198.171506547 Force two-norm initial, final = 2.51355e-07 4.5345e-11 Force max component initial, final = 1.88909e-07 3.68495e-11 Final line search alpha, max atom move = 1 3.68495e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2249 | 2.2249 | 2.2249 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071108 | 0.0071108 | 0.0071108 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Other | | 0.1199 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 383952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383952 -198.17151 -198.17151 2.9808064e-06 -4.7024428e-05 -2.9033273e-06 5.8870175e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383952 -198.17151 -198.17151 2.9808064e-06 -4.7024428e-05 -2.9033273e-06 5.8870175e-05 -198.17151 0 384000 -198.17151 -198.17151 -6.5542931e-09 2.0172095e-08 -1.8665388e-08 -2.1169587e-08 -198.17151 0 384040 -198.17151 -198.17151 8.3262651e-08 1.4005772e-07 1.658039e-07 -5.6073668e-08 -198.17151 0 Loop time of 1.45693 on 1 procs for 88 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 = -198.171506542 -198.171506542 -198.171506542 Force two-norm initial, final = 2.51344e-07 7.21089e-10 Force max component initial, final = 1.88915e-07 5.32066e-10 Final line search alpha, max atom move = 1 5.32066e-10 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 1.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Other | | 0.05434 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384040 -198.17151 -198.17151 3.0569275e-06 -4.6874906e-05 -2.7542438e-06 5.8799933e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384040 -198.17151 -198.17151 3.0569275e-06 -4.6874906e-05 -2.7542438e-06 5.8799933e-05 -198.17151 0 384100 -198.17151 -198.17151 5.7759894e-07 5.2050462e-07 6.5732134e-07 5.5497085e-07 -198.17151 0 384200 -198.17151 -198.17151 3.6204295e-08 1.0206382e-08 5.720309e-08 4.1203414e-08 -198.17151 0 384300 -198.17151 -198.17151 -2.5085371e-09 7.008745e-09 1.9316995e-08 -3.3851351e-08 -198.17151 0 384400 -198.17151 -198.17151 1.8853787e-09 -1.3948368e-08 -1.3280071e-08 3.2884575e-08 -198.17151 0 384446 -198.17151 -198.17151 2.3848287e-10 -4.0523626e-11 2.525379e-09 -1.7694068e-09 -198.17151 0 Loop time of 6.6511 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506536 -198.171506536 -198.171506536 Force two-norm initial, final = 2.50868e-07 1.60823e-11 Force max component initial, final = 1.88689e-07 8.10396e-12 Final line search alpha, max atom move = 1 8.10396e-12 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1766 | 6.1766 | 6.1766 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097615 | 0.097615 | 0.097615 | 0.0 | 1.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.01 Other | | 0.3759 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384446 -198.17151 -198.17151 2.9729167e-06 -4.7006506e-05 -2.922693e-06 5.8847948e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384446 -198.17151 -198.17151 2.9729167e-06 -4.7006506e-05 -2.922693e-06 5.8847948e-05 -198.17151 0 384500 -198.17151 -198.17151 1.3466906e-07 2.1495408e-06 1.7582019e-06 -3.5037354e-06 -198.17151 0 384600 -198.17151 -198.17151 -3.5051722e-10 7.169196e-10 8.6422435e-11 -1.8548937e-09 -198.17151 0 384700 -198.17151 -198.17151 5.8123428e-11 8.7319463e-10 3.9503708e-10 -1.0938614e-09 -198.17151 0 384800 -198.17151 -198.17151 -1.6986076e-09 -1.4549771e-09 -2.0093278e-09 -1.6315178e-09 -198.17151 0 384801 -198.17151 -198.17151 -9.2982592e-12 3.6486605e-10 -1.4703491e-10 -2.4572593e-10 -198.17151 0 Loop time of 5.79259 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150653 -198.17150653 -198.17150653 Force two-norm initial, final = 2.51258e-07 1.84186e-12 Force max component initial, final = 1.88844e-07 1.17086e-12 Final line search alpha, max atom move = 1 1.17086e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3524 | 5.3524 | 5.3524 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 2.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Other | | 0.3197 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384801 -198.17151 -198.17151 2.9716273e-06 -4.6997687e-05 -2.930659e-06 5.8843228e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384801 -198.17151 -198.17151 2.9716273e-06 -4.6997687e-05 -2.930659e-06 5.8843228e-05 -198.17151 0 384877 -198.17151 -198.17151 -7.9072661e-09 4.4495334e-07 -3.0185226e-07 -1.6682288e-07 -198.17151 0 Loop time of 1.26598 on 1 procs for 76 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 = -198.171506525 -198.171506525 -198.171506525 Force two-norm initial, final = 2.5123e-07 2.25447e-09 Force max component initial, final = 1.88828e-07 1.42786e-09 Final line search alpha, max atom move = 1 1.42786e-09 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Other | | 0.04847 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384877 -198.17151 -198.17151 2.9627216e-06 -4.6544648e-05 -3.2375632e-06 5.8670376e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384877 -198.17151 -198.17151 2.9627216e-06 -4.6544648e-05 -3.2375632e-06 5.8670376e-05 -198.17151 0 384900 -198.17151 -198.17151 3.0169423e-07 -2.147391e-06 2.5683948e-06 4.8407891e-07 -198.17151 0 384921 -198.17151 -198.17151 7.7553037e-08 1.3528452e-06 6.3950613e-07 -1.7596922e-06 -198.17151 0 Loop time of 0.727917 on 1 procs for 44 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 = -198.171506519 -198.171506519 -198.171506519 Force two-norm initial, final = 2.4988e-07 8.75414e-09 Force max component initial, final = 1.88274e-07 5.64687e-09 Final line search alpha, max atom move = 1 5.64687e-09 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65771 | 0.65771 | 0.65771 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 5.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Other | | 0.02714 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384921 -198.17151 -198.17151 3.0471572e-06 -4.5628309e-05 -2.3014597e-06 5.707124e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384921 -198.17151 -198.17151 3.0471572e-06 -4.5628309e-05 -2.3014597e-06 5.707124e-05 -198.17151 0 384996 -198.17151 -198.17151 2.9979323e-08 2.6305733e-08 3.6696066e-08 2.6936168e-08 -198.17151 0 Loop time of 1.24794 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506514 -198.171506514 -198.171506514 Force two-norm initial, final = 2.44316e-07 1.60377e-09 Force max component initial, final = 1.83142e-07 4.67849e-10 Final line search alpha, max atom move = 0.5 2.33925e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037715 | 0.0037715 | 0.0037715 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Other | | 0.05248 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 384996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384996 -198.17151 -198.17151 2.9985965e-06 -4.6946354e-05 -2.9094764e-06 5.885162e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384996 -198.17151 -198.17151 2.9985965e-06 -4.6946354e-05 -2.9094764e-06 5.885162e-05 -198.17151 0 385000 -198.17151 -198.17151 2.0618281e-08 -3.360036e-08 1.0489903e-07 -9.4438249e-09 -198.17151 0 385022 -198.17151 -198.17151 -9.1708835e-06 -9.0166113e-06 -9.3579487e-06 -9.1380905e-06 -198.17151 0 Loop time of 0.445117 on 1 procs for 26 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506508 -198.171506508 -198.171506508 Force two-norm initial, final = 2.51147e-07 5.11634e-08 Force max component initial, final = 1.88855e-07 3.00297e-08 Final line search alpha, max atom move = 1 3.00297e-08 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43971 | 0.43971 | 0.43971 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Other | | 0.004014 | | | 0.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385022 -198.17151 -198.17151 -6.203284e-06 -5.5980828e-05 -1.2309355e-05 4.9680332e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385022 -198.17151 -198.17151 -6.203284e-06 -5.5980828e-05 -1.2309355e-05 4.9680332e-05 -198.17151 0 385100 -198.17151 -198.17151 3.6891189e-08 1.7354692e-07 2.1427725e-07 -2.771506e-07 -198.17151 0 385200 -198.17151 -198.17151 -4.1209982e-10 7.5828734e-11 1.0764877e-09 -2.3886159e-09 -198.17151 0 385253 -198.17151 -198.17151 6.9359512e-10 8.9453126e-10 1.0337193e-09 1.5253483e-10 -198.17151 0 Loop time of 3.79937 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506502 -198.171506502 -198.171506502 Force two-norm initial, final = 2.5277e-07 5.53642e-12 Force max component initial, final = 1.79643e-07 3.31721e-12 Final line search alpha, max atom move = 1 3.31721e-12 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5318 | 3.5318 | 3.5318 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072539 | 0.072539 | 0.072539 | 0.0 | 1.91 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.00 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.01 Other | | 0.1944 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385253 -198.17151 -198.17151 2.9672849e-06 -4.6954847e-05 -2.9555981e-06 5.88123e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385253 -198.17151 -198.17151 2.9672849e-06 -4.6954847e-05 -2.9555981e-06 5.88123e-05 -198.17151 0 385300 -198.17151 -198.17151 7.8241488e-09 -1.1415286e-06 -4.5070847e-07 1.6157095e-06 -198.17151 0 385400 -198.17151 -198.17151 2.2660094e-10 2.3171191e-10 4.9807152e-10 -4.9980624e-11 -198.17151 0 385476 -198.17151 -198.17151 2.0269178e-09 6.4635425e-10 2.822608e-09 2.6117912e-09 -198.17151 0 Loop time of 3.67033 on 1 procs for 223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506497 -198.171506497 -198.171506497 Force two-norm initial, final = 2.51075e-07 1.55997e-11 Force max component initial, final = 1.88729e-07 9.05777e-12 Final line search alpha, max atom move = 1 9.05777e-12 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3635 | 3.3635 | 3.3635 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068068 | 0.068068 | 0.068068 | 0.0 | 1.85 Output | 0.020531 | 0.020531 | 0.020531 | 0.0 | 0.56 Modify | 0.02092 | 0.02092 | 0.02092 | 0.0 | 0.57 Other | | 0.1973 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385476 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385476 -198.17151 -198.17151 2.9675832e-06 -4.6946696e-05 -2.9590555e-06 5.8808502e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385476 -198.17151 -198.17151 2.9675832e-06 -4.6946696e-05 -2.9590555e-06 5.8808502e-05 -198.17151 0 385499 -198.17151 -198.17151 3.247285e-08 2.1463519e-06 -3.8145795e-06 1.7656462e-06 -198.17151 0 Loop time of 0.399636 on 1 procs for 23 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506491 -198.171506491 -198.171506491 Force two-norm initial, final = 2.51051e-07 1.60755e-08 Force max component initial, final = 1.88717e-07 1.2241e-08 Final line search alpha, max atom move = 1 1.2241e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37448 | 0.37448 | 0.37448 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Other | | 0.02396 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385499 -198.17151 -198.17151 2.9970424e-06 -4.4792509e-05 -6.7816423e-06 6.0565279e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385499 -198.17151 -198.17151 2.9970424e-06 -4.4792509e-05 -6.7816423e-06 6.0565279e-05 -198.17151 0 385500 -198.17151 -198.17151 -2.7028435e-06 -2.394002e-06 3.1221439e-06 -8.8366725e-06 -198.17151 0 385573 -198.17151 -198.17151 -1.3394268e-09 -6.0354451e-09 1.1164086e-08 -9.1469208e-09 -198.17151 0 Loop time of 1.22452 on 1 procs for 74 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506486 -198.171506486 -198.171506486 Force two-norm initial, final = 2.52113e-07 2.91393e-09 Force max component initial, final = 1.94354e-07 7.46911e-10 Final line search alpha, max atom move = 0.5 3.73456e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 1.97 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Other | | 0.0319 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385573 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385573 -198.17151 -198.17151 2.9622324e-06 -4.6936402e-05 -2.9611117e-06 5.878421e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385573 -198.17151 -198.17151 2.9622324e-06 -4.6936402e-05 -2.9611117e-06 5.878421e-05 -198.17151 0 385600 -198.17151 -198.17151 -1.0479926e-05 -9.5830287e-06 -9.5286995e-06 -1.232805e-05 -198.17151 0 385611 -198.17151 -198.17151 -2.377792e-07 -1.9242524e-07 -2.7394848e-07 -2.4696387e-07 -198.17151 0 Loop time of 0.635351 on 1 procs for 38 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150648 -198.17150648 -198.17150648 Force two-norm initial, final = 2.51053e-07 3.58751e-09 Force max component initial, final = 1.88639e-07 1.34174e-09 Final line search alpha, max atom move = 0.5 6.7087e-10 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60699 | 0.60699 | 0.60699 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Other | | 0.02635 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385611 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385611 -198.17151 -198.17151 2.7247293e-06 -4.7114355e-05 -3.2515183e-06 5.8540061e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385611 -198.17151 -198.17151 2.7247293e-06 -4.7114355e-05 -3.2515183e-06 5.8540061e-05 -198.17151 0 385700 -198.17151 -198.17151 -2.4650953e-10 -6.8329897e-09 5.2318522e-09 8.616089e-10 -198.17151 0 385759 -198.17151 -198.17151 -8.9920143e-10 -1.5538211e-09 3.4329552e-10 -1.4870787e-09 -198.17151 0 Loop time of 2.44866 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506474 -198.171506474 -198.171506474 Force two-norm initial, final = 2.50785e-07 1.10331e-11 Force max component initial, final = 1.87855e-07 4.98622e-12 Final line search alpha, max atom move = 1 4.98622e-12 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2184 | 2.2184 | 2.2184 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 1.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Other | | 0.2021 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385759 -198.17151 -198.17151 2.9606257e-06 -4.6914983e-05 -2.982451e-06 5.8779311e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385759 -198.17151 -198.17151 2.9606257e-06 -4.6914983e-05 -2.982451e-06 5.8779311e-05 -198.17151 0 385800 -198.17151 -198.17151 8.3678242e-08 2.0981598e-06 2.3794185e-06 -4.2265436e-06 -198.17151 0 385836 -198.17151 -198.17151 2.0955745e-08 1.7690223e-07 -1.6774375e-07 5.3708754e-08 -198.17151 0 Loop time of 1.27331 on 1 procs for 77 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506469 -198.171506469 -198.171506469 Force two-norm initial, final = 2.50922e-07 1.80137e-09 Force max component initial, final = 1.88623e-07 5.67681e-10 Final line search alpha, max atom move = 0.5 2.8384e-10 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 1.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Other | | 0.1097 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 385836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385836 -198.17151 -198.17151 2.9814505e-06 -4.6728124e-05 -3.1557605e-06 5.8828236e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385836 -198.17151 -198.17151 2.9814505e-06 -4.6728124e-05 -3.1557605e-06 5.8828236e-05 -198.17151 0 385900 -198.17151 -198.17151 -1.3146104e-08 2.053858e-07 -2.4636313e-07 1.5390213e-09 -198.17151 0 386000 -198.17151 -198.17151 1.2379415e-08 8.6420347e-09 1.1630087e-08 1.6866124e-08 -198.17151 0 386100 -198.17151 -198.17151 -2.3597959e-09 -1.9904687e-09 -4.5363594e-09 -5.5255949e-10 -198.17151 0 386145 -198.17151 -198.17151 8.0368637e-10 5.181141e-09 -3.5754854e-09 8.054035e-10 -198.17151 0 Loop time of 5.03607 on 1 procs for 309 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 = -198.171506463 -198.171506463 -198.171506463 Force two-norm initial, final = 2.50591e-07 2.30589e-11 Force max component initial, final = 1.8878e-07 1.66263e-11 Final line search alpha, max atom move = 1 1.66263e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7649 | 4.7649 | 4.7649 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 2.17 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.01 Other | | 0.1613 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 386145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386145 -198.17151 -198.17151 2.9602867e-06 -4.6891397e-05 -2.9967921e-06 5.8769049e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386145 -198.17151 -198.17151 2.9602867e-06 -4.6891397e-05 -2.9967921e-06 5.8769049e-05 -198.17151 0 386200 -198.17151 -198.17151 1.4871008e-07 2.9382257e-06 -2.9793387e-06 4.8724315e-07 -198.17151 0 386300 -198.17151 -198.17151 1.9516685e-08 -4.5304252e-09 6.3046907e-08 3.3573227e-11 -198.17151 0 386400 -198.17151 -198.17151 -1.2544604e-09 4.1314992e-09 -8.2068565e-09 3.1197623e-10 -198.17151 0 386427 -198.17151 -198.17151 -5.1196546e-10 -7.5322626e-10 2.7614203e-10 -1.0588121e-09 -198.17151 0 Loop time of 4.60606 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506458 -198.171506458 -198.171506458 Force two-norm initial, final = 2.50852e-07 5.25946e-12 Force max component initial, final = 1.8859e-07 3.39774e-12 Final line search alpha, max atom move = 1 3.39774e-12 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2221 | 4.2221 | 4.2221 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075078 | 0.075078 | 0.075078 | 0.0 | 1.63 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.01 Other | | 0.3082 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 386427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386427 -198.17151 -198.17151 2.9579887e-06 -4.6888816e-05 -2.9981566e-06 5.8760939e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386427 -198.17151 -198.17151 2.9579887e-06 -4.6888816e-05 -2.9981566e-06 5.8760939e-05 -198.17151 0 386475 -198.17151 -198.17151 4.8401152e-09 1.7732794e-06 -1.615209e-06 -1.4355011e-07 -198.17151 0 Loop time of 0.798934 on 1 procs for 48 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506452 -198.171506452 -198.171506452 Force two-norm initial, final = 2.50828e-07 8.70466e-09 Force max component initial, final = 1.88564e-07 5.69047e-09 Final line search alpha, max atom move = 1 5.69047e-09 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71155 | 0.71155 | 0.71155 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Other | | 0.06453 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 386475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386475 -198.17151 -198.17151 2.9622912e-06 -4.5106349e-05 -4.6189429e-06 5.8612166e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386475 -198.17151 -198.17151 2.9622912e-06 -4.5106349e-05 -4.6189429e-06 5.8612166e-05 -198.17151 0 386500 -198.17151 -198.17151 -8.5932459e-08 -2.5580029e-07 1.4777072e-07 -1.4976781e-07 -198.17151 0 386600 -198.17151 -198.17151 -2.9418826e-09 -9.5711061e-09 -4.8490008e-09 5.5944591e-09 -198.17151 0 386653 -198.17151 -198.17151 -6.1513674e-10 -1.1045389e-09 -2.0878908e-10 -5.3208228e-10 -198.17151 0 Loop time of 2.91577 on 1 procs for 178 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506447 -198.171506447 -198.171506447 Force two-norm initial, final = 2.47368e-07 8.27707e-12 Force max component initial, final = 1.88087e-07 3.54447e-12 Final line search alpha, max atom move = 1 3.54447e-12 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6506 | 2.6506 | 2.6506 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 1.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Other | | 0.2354 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 386653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386653 -198.17151 -198.17151 2.9558346e-06 -4.6872324e-05 -3.0090848e-06 5.8748913e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386653 -198.17151 -198.17151 2.9558346e-06 -4.6872324e-05 -3.0090848e-06 5.8748913e-05 -198.17151 0 386700 -198.17151 -198.17151 1.1714432e-07 1.8072216e-07 3.0297003e-08 1.4041381e-07 -198.17151 0 386800 -198.17151 -198.17151 -1.4085126e-08 -1.3336936e-08 -1.247954e-08 -1.6438903e-08 -198.17151 0 386900 -198.17151 -198.17151 2.2298129e-09 4.8843608e-09 4.908604e-09 -3.1035262e-09 -198.17151 0 386903 -198.17151 -198.17151 -1.0174011e-09 1.4275652e-10 -2.7091766e-09 -4.857832e-10 -198.17151 0 Loop time of 4.09458 on 1 procs for 250 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506441 -198.171506441 -198.171506441 Force two-norm initial, final = 2.50768e-07 1.28489e-11 Force max component initial, final = 1.88526e-07 8.69377e-12 Final line search alpha, max atom move = 1 8.69377e-12 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8027 | 3.8027 | 3.8027 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012364 | 0.012364 | 0.012364 | 0.0 | 0.30 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.01 Other | | 0.2789 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 386903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386903 -198.17151 -198.17151 2.9544017e-06 -4.6862586e-05 -3.0168997e-06 5.8742691e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386903 -198.17151 -198.17151 2.9544017e-06 -4.6862586e-05 -3.0168997e-06 5.8742691e-05 -198.17151 0 387000 -198.17151 -198.17151 3.5688719e-09 2.4889598e-08 6.5973683e-09 -2.0780351e-08 -198.17151 0 387017 -198.17151 -198.17151 -1.75379e-08 -3.3735386e-08 -1.4236565e-08 -4.64175e-09 -198.17151 0 Loop time of 1.87961 on 1 procs for 114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506435 -198.171506435 -198.171506435 Force two-norm initial, final = 2.50736e-07 1.19086e-10 Force max component initial, final = 1.88506e-07 1.08257e-10 Final line search alpha, max atom move = 1 1.08257e-10 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7949 | 1.7949 | 1.7949 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 1.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Other | | 0.05839 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387017 -198.17151 -198.17151 2.9368739e-06 -4.6888047e-05 -3.033606e-06 5.8732275e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387017 -198.17151 -198.17151 2.9368739e-06 -4.6888047e-05 -3.033606e-06 5.8732275e-05 -198.17151 0 387100 -198.17151 -198.17151 -1.1045808e-09 -7.6844695e-10 -5.016361e-11 -2.4951319e-09 -198.17151 0 387200 -198.17151 -198.17151 1.5034028e-08 3.265039e-08 1.7170951e-08 -4.7192572e-09 -198.17151 0 387209 -198.17151 -198.17151 2.7252744e-09 3.9547018e-09 3.2336084e-09 9.8751316e-10 -198.17151 0 Loop time of 3.14458 on 1 procs for 192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150643 -198.17150643 -198.17150643 Force two-norm initial, final = 2.50761e-07 1.72906e-11 Force max component initial, final = 1.88472e-07 1.26907e-11 Final line search alpha, max atom move = 1 1.26907e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9422 | 2.9422 | 2.9422 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082727 | 0.082727 | 0.082727 | 0.0 | 2.63 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Other | | 0.1192 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387209 -198.17151 -198.17151 2.956129e-06 -4.6841867e-05 -3.0214201e-06 5.8731674e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387209 -198.17151 -198.17151 2.956129e-06 -4.6841867e-05 -3.0214201e-06 5.8731674e-05 -198.17151 0 387245 -198.17151 -198.17151 6.5092693e-09 4.0781404e-08 -1.2808856e-08 -8.4447394e-09 -198.17151 0 Loop time of 0.612313 on 1 procs for 36 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506424 -198.171506424 -198.171506424 Force two-norm initial, final = 2.50669e-07 3.42402e-09 Force max component initial, final = 1.8847e-07 1.4282e-09 Final line search alpha, max atom move = 0.5 7.14098e-10 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56421 | 0.56421 | 0.56421 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Other | | 0.02583 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387245 -198.17151 -198.17151 2.9588966e-06 -4.6796573e-05 -3.0426725e-06 5.8715935e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387245 -198.17151 -198.17151 2.9588966e-06 -4.6796573e-05 -3.0426725e-06 5.8715935e-05 -198.17151 0 387247 -198.17151 -198.17151 2.8338493e-05 5.0335767e-05 1.8185462e-06 3.2861165e-05 -198.17151 0 Loop time of 0.043529 on 1 procs for 2 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 = -198.171506419 -198.171506419 -198.171506419 Force two-norm initial, final = 2.50572e-07 2.03733e-07 Force max component initial, final = 1.8842e-07 1.61528e-07 Final line search alpha, max atom move = 1 1.61528e-07 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043098 | 0.043098 | 0.043098 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.01 Other | | 0.0003128 | | | 0.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387247 -198.17151 -198.17151 3.1289851e-05 3.5068328e-06 -1.216519e-06 9.1579239e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387247 -198.17151 -198.17151 3.1289851e-05 3.5068328e-06 -1.216519e-06 9.1579239e-05 -198.17151 0 387300 -198.17151 -198.17151 -7.839403e-07 -1.5323844e-06 4.5049134e-10 -8.1988697e-07 -198.17151 0 387313 -198.17151 -198.17151 -1.8957491e-06 -1.9475215e-06 -1.8938725e-06 -1.8458532e-06 -198.17151 0 Loop time of 1.0821 on 1 procs for 66 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506413 -198.171506413 -198.171506413 Force two-norm initial, final = 3.2289e-07 1.14942e-08 Force max component initial, final = 2.93878e-07 6.24961e-09 Final line search alpha, max atom move = 1 6.24961e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99091 | 0.99091 | 0.99091 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 2.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.06732 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387313 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387313 -198.17151 -198.17151 1.0545991e-06 -4.8768009e-05 -4.9341746e-06 5.6865981e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387313 -198.17151 -198.17151 1.0545991e-06 -4.8768009e-05 -4.9341746e-06 5.6865981e-05 -198.17151 0 387400 -198.17151 -198.17151 2.6208707e-08 1.7150631e-08 3.4998993e-08 2.6476498e-08 -198.17151 0 387413 -198.17151 -198.17151 6.3141182e-10 1.8829285e-09 1.6410051e-09 -1.6296982e-09 -198.17151 0 Loop time of 1.66417 on 1 procs for 100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506408 -198.171506408 -198.171506408 Force two-norm initial, final = 2.50367e-07 1.53212e-11 Force max component initial, final = 1.82483e-07 6.04233e-12 Final line search alpha, max atom move = 1 6.04233e-12 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5419 | 1.5419 | 1.5419 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049717 | 0.0049717 | 0.0049717 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Other | | 0.1171 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387413 -198.17151 -198.17151 2.9499954e-06 -4.6810101e-05 -3.0438977e-06 5.8703985e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387413 -198.17151 -198.17151 2.9499954e-06 -4.6810101e-05 -3.0438977e-06 5.8703985e-05 -198.17151 0 387500 -198.17151 -198.17151 -7.582547e-08 -1.1462758e-07 1.7648671e-08 -1.304975e-07 -198.17151 0 387536 -198.17151 -198.17151 5.474612e-08 1.232594e-07 -5.8407976e-09 4.6819756e-08 -198.17151 0 Loop time of 2.04453 on 1 procs for 123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506402 -198.171506402 -198.171506402 Force two-norm initial, final = 2.50543e-07 4.24564e-10 Force max component initial, final = 1.88382e-07 3.9554e-10 Final line search alpha, max atom move = 1 3.9554e-10 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 1.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Other | | 0.05579 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387536 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387536 -198.17151 -198.17151 3.0030838e-06 -4.6680317e-05 -3.0565887e-06 5.8746157e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387536 -198.17151 -198.17151 3.0030838e-06 -4.6680317e-05 -3.0565887e-06 5.8746157e-05 -198.17151 0 387600 -198.17151 -198.17151 -2.5101419e-08 4.4899154e-07 -5.4960872e-07 2.5312922e-08 -198.17151 0 387700 -198.17151 -198.17151 1.2430983e-08 -4.0814362e-08 3.9367077e-08 3.8740234e-08 -198.17151 0 387714 -198.17151 -198.17151 -3.6481412e-09 -1.7464549e-09 -2.1875866e-09 -7.0103821e-09 -198.17151 0 Loop time of 2.91784 on 1 procs for 178 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506396 -198.171506396 -198.171506396 Force two-norm initial, final = 2.50397e-07 2.96443e-11 Force max component initial, final = 1.88517e-07 2.24964e-11 Final line search alpha, max atom move = 1 2.24964e-11 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6453 | 2.6453 | 2.6453 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049475 | 0.049475 | 0.049475 | 0.0 | 1.70 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Other | | 0.2227 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387714 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387714 -198.17151 -198.17151 2.94366e-06 -4.6796871e-05 -3.0581963e-06 5.8686047e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387714 -198.17151 -198.17151 2.94366e-06 -4.6796871e-05 -3.0581963e-06 5.8686047e-05 -198.17151 0 387774 -198.17151 -198.17151 4.2392406e-07 1.5799339e-06 -7.1262717e-07 4.0446542e-07 -198.17151 0 Loop time of 0.981085 on 1 procs for 60 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506391 -198.171506391 -198.171506391 Force two-norm initial, final = 2.50476e-07 7.92287e-09 Force max component initial, final = 1.88324e-07 5.07002e-09 Final line search alpha, max atom move = 1 5.07002e-09 Iterations, force evaluations = 60 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9158 | 0.9158 | 0.9158 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Other | | 0.06218 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 387774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387774 -198.17151 -198.17151 3.3702387e-06 -4.5206663e-05 -3.7738356e-06 5.9091215e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387774 -198.17151 -198.17151 3.3702387e-06 -4.5206663e-05 -3.7738356e-06 5.9091215e-05 -198.17151 0 387800 -198.17151 -198.17151 2.397049e-06 5.4326928e-07 4.4434918e-06 2.2043859e-06 -198.17151 0 387900 -198.17151 -198.17151 -1.1574722e-08 5.7227399e-10 -1.7087874e-08 -1.8208565e-08 -198.17151 0 388000 -198.17151 -198.17151 4.9330765e-10 9.1738747e-10 1.0008726e-09 -4.3833708e-10 -198.17151 0 388100 -198.17151 -198.17151 1.9257752e-09 1.5725364e-09 2.4304679e-09 1.7743213e-09 -198.17151 0 388200 -198.17151 -198.17151 2.3594262e-09 2.3287342e-09 3.4212267e-09 1.3283176e-09 -198.17151 0 388220 -198.17151 -198.17151 1.5681809e-09 -1.1919228e-09 6.8234478e-10 5.2141208e-09 -198.17151 0 Loop time of 7.30655 on 1 procs for 446 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 = -198.171506385 -198.171506385 -198.171506385 Force two-norm initial, final = 2.4861e-07 1.73962e-11 Force max component initial, final = 1.89624e-07 1.67322e-11 Final line search alpha, max atom move = 1 1.67322e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8031 | 6.8031 | 6.8031 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16048 | 0.16048 | 0.16048 | 0.0 | 2.20 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Other | | 0.3419 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388220 -198.17151 -198.17151 2.9468813e-06 -4.6779372e-05 -3.0657508e-06 5.8685766e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388220 -198.17151 -198.17151 2.9468813e-06 -4.6779372e-05 -3.0657508e-06 5.8685766e-05 -198.17151 0 388289 -198.17151 -198.17151 3.2935604e-09 6.4313695e-09 3.3228963e-08 -2.9779651e-08 -198.17151 0 Loop time of 1.1339 on 1 procs for 69 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17150638 -198.17150638 -198.17150638 Force two-norm initial, final = 2.50442e-07 1.74839e-09 Force max component initial, final = 1.88323e-07 4.37987e-10 Final line search alpha, max atom move = 0.5 2.18993e-10 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Other | | 0.05158 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388289 -198.17151 -198.17151 2.9475753e-06 -4.6763303e-05 -3.0384458e-06 5.8644475e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388289 -198.17151 -198.17151 2.9475753e-06 -4.6763303e-05 -3.0384458e-06 5.8644475e-05 -198.17151 0 388300 -198.17151 -198.17151 -2.4471169e-05 -2.457648e-05 -2.4004351e-05 -2.4832677e-05 -198.17151 0 388400 -198.17151 -198.17151 -1.4455656e-08 4.3449779e-08 3.9082581e-08 -1.2589933e-07 -198.17151 0 388443 -198.17151 -198.17151 -1.0504614e-09 -2.0568035e-09 2.8395665e-10 -1.3785374e-09 -198.17151 0 Loop time of 2.5371 on 1 procs for 154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506374 -198.171506374 -198.171506374 Force two-norm initial, final = 2.50279e-07 1.30315e-11 Force max component initial, final = 1.88191e-07 6.6003e-12 Final line search alpha, max atom move = 1 6.6003e-12 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4075 | 2.4075 | 2.4075 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 0.30 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Other | | 0.1215 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388443 -198.17151 -198.17151 2.9422383e-06 -4.676331e-05 -3.076612e-06 5.8666637e-05 -198.17151 0 Loop time of 1.3113e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.311e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388443 -198.17151 -198.17151 2.9422383e-06 -4.676331e-05 -3.076612e-06 5.8666637e-05 -198.17151 0 388500 -198.17151 -198.17151 6.1964188e-07 1.7829668e-07 9.9699469e-07 6.8363428e-07 -198.17151 0 388600 -198.17151 -198.17151 -3.655269e-09 -7.5590655e-09 1.835791e-09 -5.2425326e-09 -198.17151 0 388688 -198.17151 -198.17151 -1.0835356e-09 -2.1333992e-09 -1.2157242e-09 9.8516616e-11 -198.17151 0 Loop time of 4.02357 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506369 -198.171506369 -198.171506369 Force two-norm initial, final = 2.50367e-07 9.34972e-12 Force max component initial, final = 1.88262e-07 6.84609e-12 Final line search alpha, max atom move = 1 6.84609e-12 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8143 | 3.8143 | 3.8143 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 1.31 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.01 Other | | 0.1558 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388688 -198.17151 -198.17151 2.9411843e-06 -4.6754892e-05 -3.083354e-06 5.8661799e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388688 -198.17151 -198.17151 2.9411843e-06 -4.6754892e-05 -3.083354e-06 5.8661799e-05 -198.17151 0 388700 -198.17151 -198.17151 1.1701171e-07 -5.0075354e-06 2.1839192e-07 5.1401786e-06 -198.17151 0 388800 -198.17151 -198.17151 7.4369805e-09 6.0494603e-10 1.7085594e-08 4.620401e-09 -198.17151 0 388825 -198.17151 -198.17151 5.9944291e-09 1.1730615e-08 -6.2815569e-09 1.2534229e-08 -198.17151 0 Loop time of 2.25504 on 1 procs for 137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506363 -198.171506363 -198.171506363 Force two-norm initial, final = 2.50339e-07 5.96685e-11 Force max component initial, final = 1.88246e-07 4.02224e-11 Final line search alpha, max atom move = 1 4.02224e-11 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1249 | 2.1249 | 2.1249 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027163 | 0.027163 | 0.027163 | 0.0 | 1.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Other | | 0.1026 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388825 -198.17151 -198.17151 2.9472473e-06 -4.6732588e-05 -3.0936736e-06 5.8668004e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388825 -198.17151 -198.17151 2.9472473e-06 -4.6732588e-05 -3.0936736e-06 5.8668004e-05 -198.17151 0 388835 -198.17151 -198.17151 -1.7322966e-08 -3.0228303e-08 -1.6486467e-08 -5.2541264e-09 -198.17151 0 Loop time of 0.167735 on 1 procs for 10 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 = -198.171506358 -198.171506358 -198.171506358 Force two-norm initial, final = 2.50311e-07 1.0896e-08 Force max component initial, final = 1.88266e-07 4.38496e-09 Final line search alpha, max atom move = 1 4.38496e-09 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14521 | 0.14521 | 0.14521 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Other | | 0.02198 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388835 -198.17151 -198.17151 2.9229269e-06 -4.6766104e-05 -3.1090641e-06 5.8643949e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388835 -198.17151 -198.17151 2.9229269e-06 -4.6766104e-05 -3.1090641e-06 5.8643949e-05 -198.17151 0 388870 -198.17151 -198.17151 -8.2394547e-09 2.6861032e-07 -2.8589336e-07 -7.4353236e-09 -198.17151 0 Loop time of 0.588237 on 1 procs for 35 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506352 -198.171506352 -198.171506352 Force two-norm initial, final = 2.50555e-07 7.15002e-09 Force max component initial, final = 1.88189e-07 2.50548e-09 Final line search alpha, max atom move = 0.5 1.25274e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54422 | 0.54422 | 0.54422 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Other | | 0.02182 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 388870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388870 -198.17151 -198.17151 2.9309879e-06 -4.6458782e-05 -3.3837473e-06 5.8635493e-05 -198.17151 0 Loop time of 3.09944e-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 | | 3.099e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388870 -198.17151 -198.17151 2.9309879e-06 -4.6458782e-05 -3.3837473e-06 5.8635493e-05 -198.17151 0 388900 -198.17151 -198.17151 -4.8957232e-08 -6.6709894e-08 -2.3444088e-07 1.5427908e-07 -198.17151 0 389000 -198.17151 -198.17151 -1.1089118e-08 -1.1187084e-08 7.3843746e-10 -2.2818706e-08 -198.17151 0 389100 -198.17151 -198.17151 6.9616814e-10 -1.0897846e-09 9.0013018e-10 2.2781589e-09 -198.17151 0 389200 -198.17151 -198.17151 -3.4398139e-09 -1.256343e-09 -4.2661794e-09 -4.7969191e-09 -198.17151 0 389234 -198.17151 -198.17151 5.1272266e-10 1.273575e-09 5.4887842e-10 -2.8428539e-10 -198.17151 0 Loop time of 6.01934 on 1 procs for 364 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506347 -198.171506347 -198.171506347 Force two-norm initial, final = 2.49833e-07 5.27491e-12 Force max component initial, final = 1.88162e-07 4.08691e-12 Final line search alpha, max atom move = 1 4.08691e-12 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5646 | 5.5646 | 5.5646 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 1.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.01 Other | | 0.3379 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389234 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389234 -198.17151 -198.17151 2.9387476e-06 -4.6717657e-05 -3.1024867e-06 5.8636386e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389234 -198.17151 -198.17151 2.9387476e-06 -4.6717657e-05 -3.1024867e-06 5.8636386e-05 -198.17151 0 389300 -198.17151 -198.17151 1.3309151e-06 2.0147031e-06 1.8319476e-06 1.4609456e-07 -198.17151 0 389302 -198.17151 -198.17151 -4.5280078e-08 -8.6602025e-08 -7.4906754e-08 2.5668545e-08 -198.17151 0 Loop time of 1.14336 on 1 procs for 68 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 = -198.171506341 -198.171506341 -198.171506341 Force two-norm initial, final = 2.50208e-07 1.83868e-09 Force max component initial, final = 1.88165e-07 4.48142e-10 Final line search alpha, max atom move = 0.5 2.24071e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 2.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Other | | 0.08806 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389302 -198.17151 -198.17151 2.891929e-06 -4.6797088e-05 -3.1831607e-06 5.8656035e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389302 -198.17151 -198.17151 2.891929e-06 -4.6797088e-05 -3.1831607e-06 5.8656035e-05 -198.17151 0 389400 -198.17151 -198.17151 2.1011283e-10 2.4135599e-09 6.0949737e-10 -2.3927187e-09 -198.17151 0 389464 -198.17151 -198.17151 -1.4519116e-08 -2.3358573e-08 -4.7117926e-09 -1.5486982e-08 -198.17151 0 Loop time of 2.66102 on 1 procs for 162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506336 -198.171506336 -198.171506336 Force two-norm initial, final = 2.50428e-07 9.47951e-11 Force max component initial, final = 1.88228e-07 7.49578e-11 Final line search alpha, max atom move = 1 7.49578e-11 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4361 | 2.4361 | 2.4361 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028425 | 0.028425 | 0.028425 | 0.0 | 1.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Other | | 0.1962 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389464 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389464 -198.17151 -198.17151 2.9216659e-06 -4.6725449e-05 -3.1181826e-06 5.8608629e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389464 -198.17151 -198.17151 2.9216659e-06 -4.6725449e-05 -3.1181826e-06 5.8608629e-05 -198.17151 0 389473 -198.17151 -198.17151 3.7030119e-09 -9.6056286e-07 1.4333008e-06 -4.6162894e-07 -198.17151 0 Loop time of 0.140986 on 1 procs for 9 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150633 -198.17150633 -198.17150633 Force two-norm initial, final = 2.50156e-07 1.47177e-08 Force max component initial, final = 1.88076e-07 5.56264e-09 Final line search alpha, max atom move = 1 5.56264e-09 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13903 | 0.13903 | 0.13903 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Other | | 0.001452 | | | 1.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389473 -198.17151 -198.17151 2.9388594e-06 -4.7654208e-05 -1.6854208e-06 5.8156208e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389473 -198.17151 -198.17151 2.9388594e-06 -4.7654208e-05 -1.6854208e-06 5.8156208e-05 -198.17151 0 389500 -198.17151 -198.17151 1.1226935e-08 -1.9651756e-09 4.5738655e-08 -1.0092674e-08 -198.17151 0 389600 -198.17151 -198.17151 -5.8038021e-09 -7.7554935e-09 -2.0528737e-09 -7.6030392e-09 -198.17151 0 389700 -198.17151 -198.17151 -5.7945915e-10 -8.3307529e-10 -1.6574231e-09 7.5212088e-10 -198.17151 0 389800 -198.17151 -198.17151 2.5251569e-11 -2.3667899e-10 5.0773005e-10 -1.9529635e-10 -198.17151 0 389809 -198.17151 -198.17151 -1.8269136e-10 -3.6704165e-10 -2.9922694e-11 -1.5110973e-10 -198.17151 0 Loop time of 5.57213 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506325 -198.171506325 -198.171506325 Force two-norm initial, final = 2.51082e-07 2.50137e-12 Force max component initial, final = 1.86624e-07 1.17784e-12 Final line search alpha, max atom move = 1 1.17784e-12 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2415 | 5.2415 | 5.2415 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077813 | 0.077813 | 0.077813 | 0.0 | 1.40 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.01 Other | | 0.252 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389809 -198.17151 -198.17151 2.9339953e-06 -4.6685486e-05 -3.1239653e-06 5.8611437e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389809 -198.17151 -198.17151 2.9339953e-06 -4.6685486e-05 -3.1239653e-06 5.8611437e-05 -198.17151 0 389838 -198.17151 -198.17151 7.918884e-06 8.9303448e-06 6.6703624e-06 8.1559448e-06 -198.17151 0 Loop time of 0.469768 on 1 procs for 29 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506319 -198.171506319 -198.171506319 Force two-norm initial, final = 2.50088e-07 4.44984e-08 Force max component initial, final = 1.88085e-07 2.86575e-08 Final line search alpha, max atom move = 1 2.86575e-08 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44324 | 0.44324 | 0.44324 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 4.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Other | | 0.004548 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 389838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389838 -198.17151 -198.17151 1.085204e-05 -3.7746312e-05 3.5411626e-06 6.6761271e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389838 -198.17151 -198.17151 1.085204e-05 -3.7746312e-05 3.5411626e-06 6.6761271e-05 -198.17151 0 389900 -198.17151 -198.17151 3.1225023e-07 3.1030305e-07 3.3045766e-07 2.9598998e-07 -198.17151 0 390000 -198.17151 -198.17151 7.9937308e-09 4.639244e-09 1.1148277e-08 8.1936716e-09 -198.17151 0 390100 -198.17151 -198.17151 9.8753405e-10 7.5050181e-10 5.620658e-09 -3.4085577e-09 -198.17151 0 390181 -198.17151 -198.17151 -1.2954823e-09 3.7393623e-10 -3.788238e-09 -4.7214513e-10 -198.17151 0 Loop time of 5.6162 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506314 -198.171506314 -198.171506314 Force two-norm initial, final = 2.55611e-07 1.23435e-11 Force max component initial, final = 2.14237e-07 1.21565e-11 Final line search alpha, max atom move = 1 1.21565e-11 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1583 | 5.1583 | 5.1583 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14751 | 0.14751 | 0.14751 | 0.0 | 2.63 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.01 Other | | 0.3096 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 390181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390181 -198.17151 -198.17151 2.9308423e-06 -4.666785e-05 -3.1381844e-06 5.8598561e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390181 -198.17151 -198.17151 2.9308423e-06 -4.666785e-05 -3.1381844e-06 5.8598561e-05 -198.17151 0 390200 -198.17151 -198.17151 6.5624704e-08 -1.1954245e-05 1.6677649e-05 -4.5265295e-06 -198.17151 0 390300 -198.17151 -198.17151 6.6762926e-10 4.6213434e-09 3.0727752e-09 -5.6912308e-09 -198.17151 0 390339 -198.17151 -198.17151 4.4349153e-08 5.1709156e-08 3.5862481e-08 4.5475821e-08 -198.17151 0 Loop time of 2.59953 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506308 -198.171506308 -198.171506308 Force two-norm initial, final = 2.50024e-07 2.49865e-10 Force max component initial, final = 1.88043e-07 1.65935e-10 Final line search alpha, max atom move = 1 1.65935e-10 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4041 | 2.4041 | 2.4041 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 1.87 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Other | | 0.1463 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 390339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390339 -198.17151 -198.17151 2.9754789e-06 -4.6608032e-05 -3.1038055e-06 5.8638274e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390339 -198.17151 -198.17151 2.9754789e-06 -4.6608032e-05 -3.1038055e-06 5.8638274e-05 -198.17151 0 390400 -198.17151 -198.17151 -8.210148e-07 3.5216379e-06 -1.4514632e-06 -4.5332191e-06 -198.17151 0 390500 -198.17151 -198.17151 2.2666667e-10 -2.1192226e-09 6.5696403e-10 2.1422586e-09 -198.17151 0 390542 -198.17151 -198.17151 3.7530779e-09 -8.7261905e-10 5.7187672e-09 6.4130854e-09 -198.17151 0 Loop time of 3.32806 on 1 procs for 203 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506302 -198.171506302 -198.171506302 Force two-norm initial, final = 2.5e-07 3.07782e-11 Force max component initial, final = 1.88171e-07 2.05796e-11 Final line search alpha, max atom move = 1 2.05796e-11 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0989 | 3.0989 | 3.0989 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 0.79 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.01 Other | | 0.2023 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 390542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390542 -198.17151 -198.17151 2.9338456e-06 -4.6652197e-05 -3.139149e-06 5.8592883e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390542 -198.17151 -198.17151 2.9338456e-06 -4.6652197e-05 -3.139149e-06 5.8592883e-05 -198.17151 0 390600 -198.17151 -198.17151 -1.4242794e-07 -8.8114193e-08 -5.4112168e-08 -2.8505747e-07 -198.17151 0 390610 -198.17151 -198.17151 2.1234116e-08 -3.0357218e-07 -5.3545827e-08 4.2082035e-07 -198.17151 0 Loop time of 1.10364 on 1 procs for 68 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506297 -198.171506297 -198.171506297 Force two-norm initial, final = 2.49979e-07 2.54293e-09 Force max component initial, final = 1.88025e-07 1.35042e-09 Final line search alpha, max atom move = 1 1.35042e-09 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034065 | 0.0034065 | 0.0034065 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.05109 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 390610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390610 -198.17151 -198.17151 2.9503416e-06 -4.6946421e-05 -3.2036402e-06 5.9001086e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390610 -198.17151 -198.17151 2.9503416e-06 -4.6946421e-05 -3.2036402e-06 5.9001086e-05 -198.17151 0 390700 -198.17151 -198.17151 -2.3114354e-07 -2.4153907e-07 -3.916347e-07 -6.025684e-08 -198.17151 0 390783 -198.17151 -198.17151 1.7222565e-10 -1.2330381e-11 4.4760086e-10 8.1406466e-11 -198.17151 0 Loop time of 2.84551 on 1 procs for 173 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 = -198.171506291 -198.171506291 -198.171506291 Force two-norm initial, final = 2.51547e-07 1.83174e-12 Force max component initial, final = 1.89335e-07 1.43635e-12 Final line search alpha, max atom move = 1 1.43635e-12 Iterations, force evaluations = 173 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6306 | 2.6306 | 2.6306 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 3.74 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Other | | 0.1081 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 390783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390783 -198.17151 -198.17151 2.9282279e-06 -4.6634426e-05 -3.1549355e-06 5.8574046e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390783 -198.17151 -198.17151 2.9282279e-06 -4.6634426e-05 -3.1549355e-06 5.8574046e-05 -198.17151 0 390800 -198.17151 -198.17151 3.0732543e-07 1.0866237e-07 5.6213071e-07 2.5118322e-07 -198.17151 0 390900 -198.17151 -198.17151 -2.3646371e-08 -3.7762494e-08 -3.0612198e-08 -2.5644199e-09 -198.17151 0 391000 -198.17151 -198.17151 4.6267241e-10 3.172607e-10 4.4339245e-10 6.2736407e-10 -198.17151 0 391100 -198.17151 -198.17151 -2.7192406e-10 -3.5027119e-10 -2.0105717e-10 -2.6444383e-10 -198.17151 0 391107 -198.17151 -198.17151 -1.6164917e-10 -1.0820032e-10 -6.0507381e-10 2.2832663e-10 -198.17151 0 Loop time of 5.30927 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506286 -198.171506286 -198.171506286 Force two-norm initial, final = 2.49902e-07 2.37822e-12 Force max component initial, final = 1.87965e-07 1.94169e-12 Final line search alpha, max atom move = 1 1.94169e-12 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8765 | 4.8765 | 4.8765 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 2.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.01 Other | | 0.302 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 391107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391107 -198.17151 -198.17151 2.9269105e-06 -4.6626056e-05 -3.1611791e-06 5.8567966e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391107 -198.17151 -198.17151 2.9269105e-06 -4.6626056e-05 -3.1611791e-06 5.8567966e-05 -198.17151 0 391200 -198.17151 -198.17151 -6.2955574e-08 -1.7608258e-07 2.3141427e-08 -3.5925571e-08 -198.17151 0 391295 -198.17151 -198.17151 3.3491519e-10 7.1188113e-10 -8.0267938e-11 3.7313239e-10 -198.17151 0 Loop time of 3.08285 on 1 procs for 188 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150628 -198.17150628 -198.17150628 Force two-norm initial, final = 2.49872e-07 4.0637e-12 Force max component initial, final = 1.87945e-07 2.28443e-12 Final line search alpha, max atom move = 1 2.28443e-12 Iterations, force evaluations = 188 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8085 | 2.8085 | 2.8085 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093446 | 0.0093446 | 0.0093446 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Other | | 0.2645 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 391295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391295 -198.17151 -198.17151 2.9264044e-06 -4.6616777e-05 -3.1658461e-06 5.8561836e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391295 -198.17151 -198.17151 2.9264044e-06 -4.6616777e-05 -3.1658461e-06 5.8561836e-05 -198.17151 0 391300 -198.17151 -198.17151 -5.8879485e-07 -5.501125e-07 -5.3473003e-07 -6.8154202e-07 -198.17151 0 391400 -198.17151 -198.17151 1.4736381e-08 4.3793971e-08 -5.0555007e-08 5.0970179e-08 -198.17151 0 391500 -198.17151 -198.17151 1.3072932e-09 5.7184661e-09 -4.3895672e-09 2.5929807e-09 -198.17151 0 391600 -198.17151 -198.17151 -1.9687884e-09 -3.7734491e-09 -5.9774247e-10 -1.5351738e-09 -198.17151 0 391614 -198.17151 -198.17151 1.8358752e-10 2.0862011e-10 2.3376439e-10 1.0837807e-10 -198.17151 0 Loop time of 5.21581 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506275 -198.171506275 -198.171506275 Force two-norm initial, final = 2.4984e-07 1.64209e-12 Force max component initial, final = 1.87925e-07 7.50152e-13 Final line search alpha, max atom move = 1 7.50152e-13 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8124 | 4.8124 | 4.8124 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093053 | 0.093053 | 0.093053 | 0.0 | 1.78 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Other | | 0.3095 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 391614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391614 -198.17151 -198.17151 2.9252436e-06 -4.6608796e-05 -3.170765e-06 5.8555292e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391614 -198.17151 -198.17151 2.9252436e-06 -4.6608796e-05 -3.170765e-06 5.8555292e-05 -198.17151 0 391700 -198.17151 -198.17151 -1.5595886e-07 6.9330791e-08 -4.7346547e-07 -6.3741907e-08 -198.17151 0 391800 -198.17151 -198.17151 -9.414075e-10 -1.0621145e-09 -1.5995021e-09 -1.6260582e-10 -198.17151 0 391815 -198.17151 -198.17151 2.8633537e-09 4.4891734e-09 2.0759645e-09 2.0249233e-09 -198.17151 0 Loop time of 3.2825 on 1 procs for 201 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150627 -198.171506269 -198.171506269 Force two-norm initial, final = 2.49809e-07 1.72453e-11 Force max component initial, final = 1.87904e-07 1.44058e-11 Final line search alpha, max atom move = 1 1.44058e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9843 | 2.9843 | 2.9843 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066985 | 0.066985 | 0.066985 | 0.0 | 2.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.01 Other | | 0.2307 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 391815 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391815 -198.17151 -198.17151 2.9268963e-06 -4.6596095e-05 -3.1741442e-06 5.8550929e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391815 -198.17151 -198.17151 2.9268963e-06 -4.6596095e-05 -3.1741442e-06 5.8550929e-05 -198.17151 0 391900 -198.17151 -198.17151 4.4300349e-07 3.7149654e-06 -2.1772132e-06 -2.0874178e-07 -198.17151 0 392000 -198.17151 -198.17151 -8.0240689e-09 -1.2203678e-08 -1.273356e-08 8.650309e-10 -198.17151 0 392034 -198.17151 -198.17151 2.277768e-08 -2.2997727e-08 5.1753671e-08 3.9577094e-08 -198.17151 0 Loop time of 3.57303 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506264 -198.171506264 -198.171506264 Force two-norm initial, final = 2.49775e-07 2.23285e-10 Force max component initial, final = 1.8789e-07 1.66078e-10 Final line search alpha, max atom move = 1 1.66078e-10 Iterations, force evaluations = 219 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2716 | 3.2716 | 3.2716 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071872 | 0.071872 | 0.071872 | 0.0 | 2.01 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.01 Other | | 0.229 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 392034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392034 -198.17151 -198.17151 2.9457978e-06 -4.6615107e-05 -3.1297366e-06 5.8582237e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392034 -198.17151 -198.17151 2.9457978e-06 -4.6615107e-05 -3.1297366e-06 5.8582237e-05 -198.17151 0 392100 -198.17151 -198.17151 -1.6719613e-06 -1.635091e-06 -1.6621766e-06 -1.7186164e-06 -198.17151 0 392200 -198.17151 -198.17151 -3.5639975e-10 -6.1880365e-10 1.4513153e-10 -5.9552711e-10 -198.17151 0 392230 -198.17151 -198.17151 1.0613787e-10 7.2147263e-10 1.4782307e-10 -5.5088207e-10 -198.17151 0 Loop time of 3.19822 on 1 procs for 196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506259 -198.171506259 -198.171506259 Force two-norm initial, final = 2.4988e-07 3.53996e-12 Force max component initial, final = 1.87991e-07 2.31521e-12 Final line search alpha, max atom move = 1 2.31521e-12 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9498 | 2.9498 | 2.9498 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030088 | 0.030088 | 0.030088 | 0.0 | 0.94 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.01 Other | | 0.2179 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 392230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392230 -198.17151 -198.17151 2.9221142e-06 -4.6582911e-05 -3.1865511e-06 5.8535805e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392230 -198.17151 -198.17151 2.9221142e-06 -4.6582911e-05 -3.1865511e-06 5.8535805e-05 -198.17151 0 392300 -198.17151 -198.17151 -1.2376556e-07 -1.6799786e-07 -1.5006723e-07 -5.3231606e-08 -198.17151 0 392400 -198.17151 -198.17151 -7.0537614e-08 -1.0471891e-07 -8.0575901e-08 -2.6318029e-08 -198.17151 0 392500 -198.17151 -198.17151 -1.0546912e-08 -1.9021265e-08 -2.9731872e-08 1.7112401e-08 -198.17151 0 392600 -198.17151 -198.17151 8.9752432e-10 1.0079348e-09 1.035115e-09 6.4952316e-10 -198.17151 0 392700 -198.17151 -198.17151 2.3625574e-13 6.4828793e-09 -5.7684156e-09 -7.1375488e-10 -198.17151 0 392705 -198.17151 -198.17151 -4.2093466e-09 -2.4978405e-09 -8.6268176e-09 -1.5033817e-09 -198.17151 0 Loop time of 7.81144 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506253 -198.171506253 -198.171506253 Force two-norm initial, final = 2.49714e-07 2.95514e-11 Force max component initial, final = 1.87842e-07 2.76835e-11 Final line search alpha, max atom move = 1 2.76835e-11 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1954 | 7.1954 | 7.1954 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 1.50 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.01 Other | | 0.4975 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 392705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392705 -198.17151 -198.17151 2.9167812e-06 -4.6577696e-05 -3.2005757e-06 5.8528615e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392705 -198.17151 -198.17151 2.9167812e-06 -4.6577696e-05 -3.2005757e-06 5.8528615e-05 -198.17151 0 392800 -198.17151 -198.17151 8.0094623e-10 8.6657772e-09 -7.4494166e-09 1.1864781e-09 -198.17151 0 392900 -198.17151 -198.17151 1.7902759e-10 6.0500569e-09 -2.3516038e-09 -3.1613703e-09 -198.17151 0 392987 -198.17151 -198.17151 4.2970748e-10 4.8426566e-10 9.6076103e-11 7.0878067e-10 -198.17151 0 Loop time of 4.67545 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506248 -198.171506248 -198.171506248 Force two-norm initial, final = 2.49689e-07 3.489e-12 Force max component initial, final = 1.87819e-07 2.27448e-12 Final line search alpha, max atom move = 1 2.27448e-12 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3598 | 4.3598 | 4.3598 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087578 | 0.087578 | 0.087578 | 0.0 | 1.87 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.45 Other | | 0.207 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 392987 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392987 -198.17151 -198.17151 2.9204051e-06 -4.6566297e-05 -3.1970392e-06 5.8524552e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392987 -198.17151 -198.17151 2.9204051e-06 -4.6566297e-05 -3.1970392e-06 5.8524552e-05 -198.17151 0 393000 -198.17151 -198.17151 -1.1614218e-08 5.8221098e-06 -4.6698226e-08 -5.8102542e-06 -198.17151 0 393100 -198.17151 -198.17151 1.1871416e-08 5.2065085e-08 4.7656638e-08 -6.4107474e-08 -198.17151 0 393200 -198.17151 -198.17151 -5.2727368e-10 -8.4935784e-10 1.3092834e-12 -7.3377247e-10 -198.17151 0 393221 -198.17151 -198.17151 7.5176477e-10 1.9283882e-09 1.693976e-10 1.575085e-10 -198.17151 0 Loop time of 3.85404 on 1 procs for 234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506242 -198.171506242 -198.171506242 Force two-norm initial, final = 2.49656e-07 6.62211e-12 Force max component initial, final = 1.87806e-07 6.18821e-12 Final line search alpha, max atom move = 1 6.18821e-12 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5933 | 3.5933 | 3.5933 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093236 | 0.093236 | 0.093236 | 0.0 | 2.42 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Other | | 0.1669 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 393221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393221 -198.17151 -198.17151 2.9196972e-06 -4.655639e-05 -3.2022238e-06 5.8517706e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393221 -198.17151 -198.17151 2.9196972e-06 -4.655639e-05 -3.2022238e-06 5.8517706e-05 -198.17151 0 393300 -198.17151 -198.17151 -1.1989767e-08 7.2468592e-08 -1.7326802e-07 6.4830128e-08 -198.17151 0 393380 -198.17151 -198.17151 -7.1495973e-10 -8.7076884e-10 -4.0742499e-10 -8.6668534e-10 -198.17151 0 Loop time of 2.6148 on 1 procs for 159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506237 -198.171506237 -198.171506237 Force two-norm initial, final = 2.49621e-07 5.47836e-12 Force max component initial, final = 1.87784e-07 2.7943e-12 Final line search alpha, max atom move = 1 2.7943e-12 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4312 | 2.4312 | 2.4312 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048702 | 0.048702 | 0.048702 | 0.0 | 1.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.79 Other | | 0.1142 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 393380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393380 -198.17151 -198.17151 2.9172354e-06 -4.6550708e-05 -3.2080344e-06 5.8510448e-05 -198.17151 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393380 -198.17151 -198.17151 2.9172354e-06 -4.6550708e-05 -3.2080344e-06 5.8510448e-05 -198.17151 0 393400 -198.17151 -198.17151 -4.4378166e-06 -3.165024e-06 -5.5992162e-06 -4.5492095e-06 -198.17151 0 393500 -198.17151 -198.17151 -2.886587e-09 -4.6330513e-09 -1.2887733e-09 -2.7379366e-09 -198.17151 0 393600 -198.17151 -198.17151 -1.6782132e-09 -1.9285387e-09 -2.313347e-09 -7.9275374e-10 -198.17151 0 393667 -198.17151 -198.17151 2.1556168e-11 3.1499801e-10 1.573816e-10 -4.077111e-10 -198.17151 0 Loop time of 4.71943 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506231 -198.171506231 -198.171506231 Force two-norm initial, final = 2.49593e-07 2.18823e-12 Force max component initial, final = 1.8776e-07 1.30835e-12 Final line search alpha, max atom move = 1 1.30835e-12 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4036 | 4.4036 | 4.4036 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 2.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.01 Other | | 0.1827 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 393667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393667 -198.17151 -198.17151 2.916957e-06 -4.6541037e-05 -3.212693e-06 5.8504601e-05 -198.17151 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393667 -198.17151 -198.17151 2.916957e-06 -4.6541037e-05 -3.212693e-06 5.8504601e-05 -198.17151 0 393700 -198.17151 -198.17151 7.6603133e-08 6.787904e-08 9.1004249e-08 7.0926111e-08 -198.17151 0 393745 -198.17151 -198.17151 8.5164254e-08 3.0388348e-07 -1.3879423e-07 9.0403513e-08 -198.17151 0 Loop time of 1.28855 on 1 procs for 78 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171506226 -198.171506226 -198.171506226 Force two-norm initial, final = 2.49561e-07 1.84103e-09 Force max component initial, final = 1.87742e-07 9.75164e-10 Final line search alpha, max atom move = 0.5 4.87582e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064823 | 0.064823 | 0.064823 | 0.0 | 5.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Other | | 0.05275 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 393745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393745 -198.17151 -198.17151 3.0010868e-06 -4.6229007e-05 -3.3568967e-06 5.8589164e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393745 -198.17151 -198.17151 3.0010868e-06 -4.6229007e-05 -3.3568967e-06 5.8589164e-05 -198.17151 0 393800 -198.17151 -198.17151 1.3737924e-08 1.7385825e-08 2.8697545e-08 -4.8695981e-09 -198.17151 0 393900 -198.17151 -198.17151 -4.4874309e-09 -4.0292032e-09 -2.4009658e-09 -7.0321237e-09 -198.17151 0 393983 -198.17151 -198.17151 1.73493e-11 -2.4535046e-10 2.1351969e-10 8.3878671e-11 -198.17151 0 Loop time of 3.91189 on 1 procs for 238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17150622 -198.17150622 -198.17150622 Force two-norm initial, final = 2.49225e-07 2.76993e-12 Force max component initial, final = 1.88013e-07 7.87331e-13 Final line search alpha, max atom move = 1 7.87331e-13 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6509 | 3.6509 | 3.6509 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089256 | 0.089256 | 0.089256 | 0.0 | 2.28 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.01 Other | | 0.1712 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 393983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393983 -198.17151 -198.17151 2.9149295e-06 -4.6524709e-05 -3.2230803e-06 5.8492578e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393983 -198.17151 -198.17151 2.9149295e-06 -4.6524709e-05 -3.2230803e-06 5.8492578e-05 -198.17151 0 394000 -198.17151 -198.17151 -1.3956558e-06 -3.8121275e-06 -3.7797951e-06 3.4049552e-06 -198.17151 0 394016 -198.17151 -198.17151 1.9681584e-06 1.1604672e-06 -4.1683758e-06 8.9123839e-06 -198.17151 0 Loop time of 0.563594 on 1 procs for 33 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171506215 -198.171506215 -198.171506215 Force two-norm initial, final = 2.49502e-07 3.19133e-08 Force max component initial, final = 1.87703e-07 2.85999e-08 Final line search alpha, max atom move = 1 2.85999e-08 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53628 | 0.53628 | 0.53628 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Other | | 0.02551 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 394016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394016 -198.17151 -198.17151 4.8820775e-06 -4.5355524e-05 -7.3968773e-06 6.7398634e-05 -198.17151 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: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394016 -198.17151 -198.17151 4.8820775e-06 -4.5355524e-05 -7.3968773e-06 6.7398634e-05 -198.17151 0 394094 -198.17151 -198.17151 3.1317272e-09 5.3136804e-08 5.981909e-08 -1.0356071e-07 -198.17151 0 Loop time of 1.29448 on 1 procs for 78 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 = -198.171506209 -198.171506209 -198.171506209 Force two-norm initial, final = 2.7047e-07 2.60212e-09 Force max component initial, final = 2.16283e-07 6.16329e-10 Final line search alpha, max atom move = 1 6.16329e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039642 | 0.0039642 | 0.0039642 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Other | | 0.06916 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23004 ave 23004 max 23004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23004 Ave neighs/atom = 198.31 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:49:34 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 Created orthogonal box = (0 0 0) to (6.87923 3.97172 188.088) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.17231 7.94345 9.7287 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 2 1 29 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.64669 -197.64669 274.88392 -347.45003 -347.45003 1519.5518 -197.64669 0 100 -197.88399 -197.88399 -0.47958129 -5.3685778 5.4526467 -1.5228127 -197.88399 0 200 -197.88636 -197.88636 -0.57917738 15.077441 6.1725256 -22.987498 -197.88636 0 300 -197.88807 -197.88807 2.5077049 5.013995 -1.0475048 3.5566244 -197.88807 0 400 -197.88833 -197.88833 -0.74713942 -1.6593885 -0.44857974 -0.13344999 -197.88833 0 500 -198.01414 -198.01414 -88.826072 -215.7605 -154.41889 103.70117 -198.01414 0 600 -198.12463 -198.12463 178.19362 490.30307 -37.739119 82.016914 -198.12463 0 700 -198.22493 -198.22493 -128.33434 -185.51364 -68.005745 -131.48362 -198.22493 0 800 -198.26307 -198.26307 -49.236744 17.033946 40.125237 -204.86942 -198.26307 0 900 -198.27992 -198.27992 -30.221797 -24.929588 -37.522774 -28.213027 -198.27992 0 1000 -198.28692 -198.28692 31.381692 40.258442 63.360458 -9.4738245 -198.28692 0 1100 -198.2905 -198.2905 -17.552664 21.995918 -38.231658 -36.422251 -198.2905 0 1200 -198.29662 -198.29662 -28.220836 -16.260978 32.74803 -101.14956 -198.29662 0 1300 -198.3018 -198.3018 28.998381 40.958285 3.3873219 42.649535 -198.3018 0 1400 -198.30326 -198.30326 -6.5828318 6.0970281 -28.231573 2.386049 -198.30326 0 1500 -198.30387 -198.30387 -1.0623722 -3.0094599 0.13569777 -0.31335447 -198.30387 0 1600 -198.30419 -198.30419 22.209776 20.238981 23.192226 23.19812 -198.30419 0 1700 -198.30492 -198.30492 -7.3957597 -10.73264 -10.139676 -1.3149629 -198.30492 0 1800 -198.30512 -198.30512 -0.81274393 -2.0609733 -0.38149077 0.0042322829 -198.30512 0 1900 -198.30516 -198.30516 -2.189474 1.2049635 -2.3743858 -5.3989998 -198.30516 0 2000 -198.30524 -198.30524 5.8162162 5.9923197 2.7409457 8.7153831 -198.30524 0 2100 -198.30527 -198.30527 -0.97539458 -0.43905914 -0.91359286 -1.5735317 -198.30527 0 2200 -198.30532 -198.30532 -0.086709244 -1.0848407 0.083574704 0.74113822 -198.30532 0 2300 -198.30532 -198.30532 -1.7732634 -2.3138713 -3.046827 0.040908008 -198.30532 0 2400 -198.30533 -198.30533 -1.3983881 -2.0635197 -1.6893354 -0.44230918 -198.30533 0 2500 -198.30534 -198.30534 -0.021372935 1.773086 -0.14852723 -1.6886775 -198.30534 0 2600 -198.30535 -198.30535 0.12988128 0.61881903 1.1132893 -1.3424645 -198.30535 0 2700 -198.30536 -198.30536 0.059133332 1.2086108 0.21972911 -1.2509399 -198.30536 0 2800 -198.30537 -198.30537 -1.5003839 -2.9296772 -1.9861543 0.4146798 -198.30537 0 2900 -198.30538 -198.30538 0.7237634 1.4750679 0.57255216 0.12367019 -198.30538 0 3000 -198.30538 -198.30538 -0.7708454 -0.83495549 -0.42473613 -1.0528446 -198.30538 0 3100 -198.30539 -198.30539 0.035286557 0.88345474 1.1794653 -1.9570603 -198.30539 0 3200 -198.3054 -198.3054 0.75360727 0.27656263 0.44164697 1.5426122 -198.3054 0 3300 -198.3054 -198.3054 0.3010548 -0.075734505 -0.0018746901 0.98077359 -198.3054 0 3400 -198.3054 -198.3054 0.23444847 -0.021512185 0.048650517 0.67620707 -198.3054 0 3500 -198.3054 -198.3054 0.69151135 0.91112529 0.756409 0.40699975 -198.3054 0 3600 -198.3054 -198.3054 -0.67187249 -0.38388235 -1.1950352 -0.43669991 -198.3054 0 3700 -198.3054 -198.3054 0.12700266 0.09740735 0.082625596 0.20097505 -198.3054 0 3800 -198.3054 -198.3054 0.10218402 -0.11196273 0.16145851 0.25705629 -198.3054 0 3900 -198.30541 -198.30541 -0.07266609 -0.082009355 -0.0020915507 -0.13389737 -198.30541 0 4000 -198.30541 -198.30541 -0.0030856633 -0.0025860018 -0.0038590458 -0.0028119422 -198.30541 0 4100 -198.30541 -198.30541 -0.034344949 -0.060387334 0.017426258 -0.060073771 -198.30541 0 4200 -198.30541 -198.30541 0.068258429 0.19179833 0.048482709 -0.035505749 -198.30541 0 4300 -198.30541 -198.30541 -0.066996089 -0.2028645 -0.097102336 0.098978569 -198.30541 0 4400 -198.30541 -198.30541 0.043246589 0.067444985 0.017685431 0.04460935 -198.30541 0 4500 -198.30541 -198.30541 0.053426807 -0.13534876 0.22324369 0.072385486 -198.30541 0 4600 -198.30541 -198.30541 0.00052888805 0.01443069 0.0089312572 -0.021775283 -198.30541 0 4700 -198.30541 -198.30541 0.016604729 0.039121359 0.0082621895 0.0024306397 -198.30541 0 4800 -198.30541 -198.30541 0.001794935 -0.016401908 0.0045794382 0.017207275 -198.30541 0 4900 -198.30541 -198.30541 0.00091112315 0.011061398 -0.002194742 -0.0061332867 -198.30541 0 5000 -198.30541 -198.30541 0.010662734 0.0094001396 0.013060293 0.0095277684 -198.30541 0 5002 -198.30541 -198.30541 5.4117749e-05 -0.00039269427 -0.00032108374 0.00087613126 -198.30541 0 Loop time of 95.1978 on 1 procs for 5002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.646690418 -198.305406887 -198.305406887 Force two-norm initial, final = 5.33074 4.68239e-06 Force max component initial, final = 4.874 2.80907e-06 Final line search alpha, max atom move = 1 2.80907e-06 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.914 | 75.914 | 75.914 | 0.0 | 79.74 Neigh | 11.592 | 11.592 | 11.592 | 0.0 | 12.18 Comm | 2.4812 | 2.4812 | 2.4812 | 0.0 | 2.61 Output | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.208 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4759 ave 4759 max 4759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22498 ave 22498 max 22498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22498 Ave neighs/atom = 193.948 Neighbor list builds = 2621 Dangerous builds = 1842 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -197.6432 -197.6432 326.51636 472.91506 -1029.3983 1536.0323 -197.6432 0 5100 -198.16226 -198.16226 230.07923 244.95679 36.659909 408.62099 -198.16226 0 5200 -198.24435 -198.24435 -73.548617 -33.62667 -116.09437 -70.924812 -198.24435 0 5300 -198.28185 -198.28185 -18.144517 4.3693333 64.53187 -123.33475 -198.28185 0 5400 -198.29275 -198.29275 7.2166669 -11.81672 11.636768 21.829953 -198.29275 0 5500 -198.29549 -198.29549 -11.903987 -7.3521978 2.641944 -31.001708 -198.29549 0 5600 -198.29594 -198.29594 -7.839643 -15.02399 -13.690533 5.1955939 -198.29594 0 5700 -198.29616 -198.29616 -9.1739616 -14.394313 -14.527244 1.3996718 -198.29616 0 5800 -198.29697 -198.29697 8.1563658 5.8931901 5.4811636 13.094744 -198.29697 0 5900 -198.29717 -198.29717 1.8341624 3.6683327 4.6384042 -2.8042497 -198.29717 0 6000 -198.29733 -198.29733 2.1964352 -1.3507714 8.3520922 -0.41201523 -198.29733 0 6100 -198.29742 -198.29742 0.50121528 -1.7123908 5.302922 -2.0868854 -198.29742 0 6200 -198.29745 -198.29745 -0.30395446 0.20109742 -0.044654399 -1.0683064 -198.29745 0 6300 -198.29749 -198.29749 3.1542769 5.0758373 2.6389899 1.7480035 -198.29749 0 6400 -198.29751 -198.29751 -1.5811658 -2.7526007 -3.7744384 1.7835418 -198.29751 0 6500 -198.29752 -198.29752 0.11224992 0.61374983 0.69125189 -0.96825196 -198.29752 0 6600 -198.29752 -198.29752 0.452812 0.91594806 0.61298609 -0.17049815 -198.29752 0 6700 -198.29753 -198.29753 0.1288604 0.39755574 0.059210032 -0.070184566 -198.29753 0 6800 -198.29753 -198.29753 0.0060332526 0.095224403 0.16786729 -0.24499194 -198.29753 0 6900 -198.29753 -198.29753 -0.069084525 -0.55487461 -0.027157381 0.37477842 -198.29753 0 7000 -198.29753 -198.29753 0.022268231 0.49419128 -0.034666251 -0.39272034 -198.29753 0 7100 -198.29754 -198.29754 -0.004687381 0.01447618 -0.041083 0.012544677 -198.29754 0 7200 -198.29754 -198.29754 0.00021860423 -0.011472713 -0.00124022 0.013368746 -198.29754 0 7300 -198.29754 -198.29754 0.0069779918 0.0044201537 -0.0044999075 0.021013729 -198.29754 0 7400 -198.29754 -198.29754 -0.00069692367 0.0012968863 -0.0039797946 0.00059213734 -198.29754 0 7500 -198.29754 -198.29754 -0.00044076152 -0.00052026532 -0.0006053179 -0.00019670134 -198.29754 0 7600 -198.29754 -198.29754 1.6516386e-05 -0.00043948101 -0.00016278971 0.00065181987 -198.29754 0 7700 -198.29754 -198.29754 1.3084265e-06 4.3812375e-07 1.0010758e-06 2.4860801e-06 -198.29754 0 7800 -198.29754 -198.29754 4.8131899e-06 -8.993449e-06 4.5889408e-05 -2.2456389e-05 -198.29754 0 7900 -198.29754 -198.29754 -2.3655611e-08 -2.0809779e-06 -2.3888596e-06 4.3988707e-06 -198.29754 0 8000 -198.29754 -198.29754 -6.2730185e-07 -2.8315963e-07 -9.21501e-07 -6.7724492e-07 -198.29754 0 8100 -198.29754 -198.29754 -5.9716358e-09 9.407374e-09 -6.100338e-09 -2.1221943e-08 -198.29754 0 8200 -198.29754 -198.29754 -2.4089702e-09 1.2852906e-07 -1.587584e-07 2.3002426e-08 -198.29754 0 8216 -198.29754 -198.29754 -6.1419289e-09 -8.1733369e-09 -4.735004e-09 -5.5174459e-09 -198.29754 0 Loop time of 59.9225 on 1 procs for 3214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643201497 -198.297535355 -198.297535355 Force two-norm initial, final = 6.28335 6.75399e-11 Force max component initial, final = 4.92437 2.61235e-11 Final line search alpha, max atom move = 1 2.61235e-11 Iterations, force evaluations = 3214 6424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.621 | 48.621 | 48.621 | 0.0 | 81.14 Neigh | 6.6376 | 6.6376 | 6.6376 | 0.0 | 11.08 Comm | 1.5434 | 1.5434 | 1.5434 | 0.0 | 2.58 Output | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.119 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 198.862 Neighbor list builds = 1469 Dangerous builds = 1097 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8216 -198.30286 -198.30286 2.1389568 -16.070023 -17.039509 39.526403 -198.30286 0 8300 -198.30289 -198.30289 -0.070554975 0.89338395 0.40941924 -1.5144681 -198.30289 0 8400 -198.3029 -198.3029 0.40534553 0.45478373 -0.23728727 0.99854011 -198.3029 0 8500 -198.3029 -198.3029 -0.23832507 -0.15436722 -0.31835945 -0.24224853 -198.3029 0 8600 -198.3029 -198.3029 -0.012380202 0.02148334 -0.053348173 -0.0052757734 -198.3029 0 8700 -198.3029 -198.3029 0.0006569826 0.00045276185 0.00062126257 0.00089692337 -198.3029 0 8800 -198.3029 -198.3029 7.6545534e-07 1.6365646e-06 3.4975344e-07 3.1004801e-07 -198.3029 0 8900 -198.3029 -198.3029 -6.9339013e-09 -1.3247864e-08 -1.2847213e-08 5.2933724e-09 -198.3029 0 9000 -198.3029 -198.3029 8.2479925e-11 9.5456829e-11 3.8208459e-10 -2.3010164e-10 -198.3029 0 9031 -198.3029 -198.3029 -4.4018827e-10 -4.8857642e-10 -3.0897659e-10 -5.2301181e-10 -198.3029 0 Loop time of 13.9817 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302857435 -198.302900853 -198.302900853 Force two-norm initial, final = 0.147466 3.62704e-12 Force max component initial, final = 0.126792 1.67751e-12 Final line search alpha, max atom move = 1 1.67751e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 88.81 Neigh | 0.65961 | 0.65961 | 0.65961 | 0.0 | 4.72 Comm | 0.32553 | 0.32553 | 0.32553 | 0.0 | 2.33 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.01 Other | | 0.5779 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23084 ave 23084 max 23084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23084 Ave neighs/atom = 199 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9031 -198.16212 -198.16212 39.898785 -516.63712 395.20415 241.12933 -198.16212 0 9100 -198.17151 -198.17151 0.49449472 -13.570264 13.944417 1.1093311 -198.17151 0 9200 -198.17175 -198.17175 0.77289918 -2.0755019 -0.2393009 4.6335003 -198.17175 0 9300 -198.17177 -198.17177 -0.3662542 0.17619508 0.23763195 -1.5125896 -198.17177 0 9400 -198.17178 -198.17178 0.11457716 0.075092324 0.17015193 0.098487239 -198.17178 0 9500 -198.17178 -198.17178 0.04008066 -0.61713508 -0.13189778 0.86927484 -198.17178 0 9600 -198.17179 -198.17179 0.092606817 0.080426704 0.097030398 0.10036335 -198.17179 0 9700 -198.17179 -198.17179 -0.15000925 -0.18761603 -0.18581261 -0.076599114 -198.17179 0 9800 -198.17179 -198.17179 -0.041901778 -0.042479557 -0.050788124 -0.032437655 -198.17179 0 9900 -198.17179 -198.17179 -0.00035676639 0.00035207347 -0.00026082925 -0.0011615434 -198.17179 0 9975 -198.17179 -198.17179 0.00010824887 0.00021510089 -0.00011974101 0.00022938673 -198.17179 0 Loop time of 17.3262 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.162124091 -198.171786037 -198.171786037 Force two-norm initial, final = 2.23425 1.08218e-06 Force max component initial, final = 1.65728 7.35515e-07 Final line search alpha, max atom move = 1 7.35515e-07 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 82.83 Neigh | 1.7023 | 1.7023 | 1.7023 | 0.0 | 9.83 Comm | 0.44595 | 0.44595 | 0.44595 | 0.0 | 2.57 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.01 Other | | 0.8239 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 350 Dangerous builds = 270 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9975 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9975 -198.17161 -198.17161 6.1558491 1.6528027 2.4687564 14.345988 -198.17161 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: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9975 -198.17161 -198.17161 6.1558491 1.6528027 2.4687564 14.345988 -198.17161 0 10000 -198.17162 -198.17162 -4.6308061 -5.3274632 -5.2944771 -3.2704779 -198.17162 0 10100 -198.17164 -198.17164 -0.52126248 0.16496019 0.060640427 -1.789388 -198.17164 0 10200 -198.17165 -198.17165 -1.0485344 -0.46637974 -0.57669138 -2.102532 -198.17165 0 10300 -198.17165 -198.17165 -0.85175647 -0.49018347 -0.55545437 -1.5096316 -198.17165 0 10400 -198.17165 -198.17165 0.085514056 0.25457884 -0.11722909 0.11919243 -198.17165 0 10500 -198.17165 -198.17165 -0.69621924 -0.82322829 0.64805855 -1.913488 -198.17165 0 10600 -198.17165 -198.17165 0.0016400164 0.0072540784 -0.0017828407 -0.00055118854 -198.17165 0 10700 -198.17165 -198.17165 -0.00072428772 0.0037455666 -0.0012867396 -0.0046316902 -198.17165 0 10768 -198.17165 -198.17165 0.00045171794 0.00061678343 0.00029649902 0.00044187137 -198.17165 0 Loop time of 13.7236 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171609496 -198.171652293 -198.171652293 Force two-norm initial, final = 0.0472349 2.65451e-06 Force max component initial, final = 0.0460347 1.97933e-06 Final line search alpha, max atom move = 1 1.97933e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 87.76 Neigh | 0.61646 | 0.61646 | 0.61646 | 0.0 | 4.49 Comm | 0.26155 | 0.26155 | 0.26155 | 0.0 | 1.91 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.022107 | 0.022107 | 0.022107 | 0.0 | 0.16 Other | | 0.7799 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 127 Dangerous builds = 97 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10768 -198.17156 -198.17156 -5.9675252 -9.5729366 -2.246223 -6.0834161 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10768 -198.17156 -198.17156 -5.9675252 -9.5729366 -2.246223 -6.0834161 -198.17156 0 10800 -198.17156 -198.17156 -0.52279744 -0.54372028 -1.1050774 0.080405334 -198.17156 0 10900 -198.17156 -198.17156 0.14095296 -0.00058444803 0.45700262 -0.03355928 -198.17156 0 11000 -198.17156 -198.17156 -0.034919843 -0.1041338 0.012094026 -0.012719752 -198.17156 0 11100 -198.17156 -198.17156 0.0011255265 0.002817746 0.012928931 -0.012370098 -198.17156 0 11200 -198.17156 -198.17156 -0.0065103345 -0.0077542736 -0.012154978 0.00037824845 -198.17156 0 11300 -198.17156 -198.17156 -0.0017997727 -0.0026497927 -0.0022173694 -0.00053215596 -198.17156 0 11400 -198.17156 -198.17156 -0.0027368481 -0.0039643182 -0.0029466537 -0.0012995725 -198.17156 0 11500 -198.17156 -198.17156 0.00034077426 0.00026483813 0.00024247414 0.0005150105 -198.17156 0 11542 -198.17156 -198.17156 -1.6120703e-05 -2.1109859e-05 1.2717805e-06 -2.852403e-05 -198.17156 0 Loop time of 12.7275 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558481 -198.171562842 -198.171562842 Force two-norm initial, final = 0.0372245 1.20888e-07 Force max component initial, final = 0.0307208 9.15351e-08 Final line search alpha, max atom move = 1 9.15351e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 92.70 Neigh | 0.048892 | 0.048892 | 0.048892 | 0.0 | 0.38 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.95 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.17 Other | | 0.7375 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11542 -198.17158 -198.17158 6.0305445 9.5815222 2.2515205 6.2585906 -198.17158 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: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11542 -198.17158 -198.17158 6.0305445 9.5815222 2.2515205 6.2585906 -198.17158 0 11600 -198.17159 -198.17159 0.28711342 0.35603498 0.18475022 0.32055505 -198.17159 0 11700 -198.17159 -198.17159 0.0085086713 -0.13802064 0.063981123 0.099565534 -198.17159 0 11800 -198.17159 -198.17159 -0.052633109 -0.22619846 0.11750059 -0.049201455 -198.17159 0 11900 -198.17159 -198.17159 -0.0012369908 0.018053488 -0.00019076399 -0.021573696 -198.17159 0 12000 -198.17159 -198.17159 -0.00022894988 -0.0027414893 0.0010812664 0.00097337327 -198.17159 0 12100 -198.17159 -198.17159 -9.857452e-06 -9.1730614e-05 -0.00011726237 0.00017942062 -198.17159 0 12200 -198.17159 -198.17159 -3.8819495e-06 7.4305519e-06 -1.964387e-05 5.6746953e-07 -198.17159 0 12300 -198.17159 -198.17159 -5.0063271e-09 1.0705448e-07 -3.9991433e-08 -8.2082027e-08 -198.17159 0 12400 -198.17159 -198.17159 9.9591214e-10 2.0676403e-09 9.5558906e-10 -3.549294e-11 -198.17159 0 12500 -198.17159 -198.17159 1.2740567e-10 6.3257725e-10 3.5982406e-10 -6.101843e-10 -198.17159 0 12557 -198.17159 -198.17159 -1.1817665e-09 -1.9335509e-09 -1.539825e-10 -1.4577662e-09 -198.17159 0 Loop time of 16.6794 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171584508 -198.171588894 -198.171588894 Force two-norm initial, final = 0.0375464 8.34856e-12 Force max component initial, final = 0.0307472 6.20482e-12 Final line search alpha, max atom move = 1 6.20482e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.443 | 15.443 | 15.443 | 0.0 | 92.59 Neigh | 0.0031929 | 0.0031929 | 0.0031929 | 0.0 | 0.02 Comm | 0.38947 | 0.38947 | 0.38947 | 0.0 | 2.34 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.018408 | 0.018408 | 0.018408 | 0.0 | 0.11 Other | | 0.8247 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12557 -198.17157 -198.17157 0.0077245003 -0.033244789 0.039366566 0.017051723 -198.17157 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12557 -198.17157 -198.17157 0.0077245003 -0.033244789 0.039366566 0.017051723 -198.17157 0 12600 -198.17157 -198.17157 -0.0051016961 0.010553602 0.0072874509 -0.033146141 -198.17157 0 12700 -198.17157 -198.17157 -1.5912447e-08 -2.2652603e-06 4.6499513e-06 -2.4324284e-06 -198.17157 0 12800 -198.17157 -198.17157 -1.3511935e-07 -2.9856101e-06 -1.9835529e-06 4.563805e-06 -198.17157 0 12900 -198.17157 -198.17157 1.7337507e-08 1.9449807e-08 7.8322793e-08 -4.5760078e-08 -198.17157 0 13000 -198.17157 -198.17157 6.7256485e-10 3.9348196e-10 4.239981e-10 1.2002145e-09 -198.17157 0 13037 -198.17157 -198.17157 6.5037452e-10 8.0830553e-10 1.0503641e-09 9.2453915e-11 -198.17157 0 Loop time of 7.8674 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171569935 -198.17156994 -198.17156994 Force two-norm initial, final = 0.00022515 4.64875e-12 Force max component initial, final = 0.000126332 3.37075e-12 Final line search alpha, max atom move = 1 3.37075e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3932 | 7.3932 | 7.3932 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 1.55 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.3512 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13037 -198.17156 -198.17156 0.0034346874 0.0020509799 0.017496636 -0.0092435535 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13037 -198.17156 -198.17156 0.0034346874 0.0020509799 0.017496636 -0.0092435535 -198.17156 0 13100 -198.17156 -198.17156 -0.00013987015 -0.00067090932 -0.0040148232 0.004266122 -198.17156 0 13200 -198.17156 -198.17156 -0.004181354 -0.0046981204 0.0036576728 -0.011503614 -198.17156 0 13300 -198.17156 -198.17156 0.007027058 0.0053460813 0.011676848 0.0040582448 -198.17156 0 13400 -198.17156 -198.17156 1.6144802e-05 -0.0018556055 0.0022547216 -0.00035068161 -198.17156 0 13500 -198.17156 -198.17156 1.8338161e-06 -3.4219003e-07 -1.7917666e-06 7.6354048e-06 -198.17156 0 13600 -198.17156 -198.17156 3.2395518e-09 4.6751234e-09 2.8894867e-09 2.1540454e-09 -198.17156 0 13700 -198.17156 -198.17156 9.4082906e-10 7.7528316e-10 5.5216674e-10 1.4950373e-09 -198.17156 0 13777 -198.17156 -198.17156 -3.7353507e-10 -5.9930113e-11 -3.6356902e-11 -1.0243182e-09 -198.17156 0 Loop time of 12.1337 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562052 -198.171562057 -198.171562057 Force two-norm initial, final = 0.000154064 3.89356e-12 Force max component initial, final = 5.6149e-05 3.28717e-12 Final line search alpha, max atom move = 1 3.28717e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21639 | 0.21639 | 0.21639 | 0.0 | 1.78 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.664 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13777 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13777 -198.17159 -198.17159 -0.018478612 0.024779821 -0.012807164 -0.067408494 -198.17159 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13777 -198.17159 -198.17159 -0.018478612 0.024779821 -0.012807164 -0.067408494 -198.17159 0 13800 -198.17159 -198.17159 -0.5270501 -0.58355006 -0.58871327 -0.40888696 -198.17159 0 13900 -198.17159 -198.17159 0.04273286 -0.068403589 0.044900416 0.15170175 -198.17159 0 14000 -198.17159 -198.17159 -0.0066095944 -0.023757262 -0.0073738046 0.011302284 -198.17159 0 14100 -198.17159 -198.17159 0.0011786117 0.0010867394 0.0013065492 0.0011425464 -198.17159 0 14178 -198.17159 -198.17159 -1.8891527e-06 -1.9039643e-06 -1.7821154e-06 -1.9813785e-06 -198.17159 0 Loop time of 6.65552 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171586639 -198.171594909 -198.171594909 Force two-norm initial, final = 0.00428475 6.48739e-08 Force max component initial, final = 0.00153572 1.41843e-08 Final line search alpha, max atom move = 0.5 7.09213e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1116 | 6.1116 | 6.1116 | 0.0 | 91.83 Neigh | 0.068289 | 0.068289 | 0.068289 | 0.0 | 1.03 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 0.63 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.4329 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14178 -198.17157 -198.17157 0.018781359 -0.00089111311 0.013251954 0.043983237 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14178 -198.17157 -198.17157 0.018781359 -0.00089111311 0.013251954 0.043983237 -198.17157 0 14200 -198.17157 -198.17157 -0.00083133665 -0.00032890859 -0.00061709971 -0.0015480016 -198.17157 0 14300 -198.17157 -198.17157 5.6692669e-06 -0.00012360327 0.00015062146 -1.0010391e-05 -198.17157 0 14400 -198.17157 -198.17157 2.6640415e-07 2.2030349e-07 7.0113146e-07 -1.222225e-07 -198.17157 0 14500 -198.17157 -198.17157 5.1874927e-07 1.4448386e-08 5.6835002e-07 9.734494e-07 -198.17157 0 14600 -198.17157 -198.17157 3.3881053e-08 4.4806046e-08 1.6901891e-08 3.9935221e-08 -198.17157 0 14700 -198.17157 -198.17157 -9.4518458e-10 -2.7861179e-09 -8.3083887e-13 -4.860502e-11 -198.17157 0 14746 -198.17157 -198.17157 -2.6907923e-09 -3.4719856e-09 -1.2186082e-09 -3.3817832e-09 -198.17157 0 Loop time of 9.33613 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17157037 -198.171570371 -198.171570371 Force two-norm initial, final = 0.000163486 1.65352e-11 Force max component initial, final = 0.000141148 1.11421e-11 Final line search alpha, max atom move = 1 1.11421e-11 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6889 | 8.6889 | 8.6889 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18758 | 0.18758 | 0.18758 | 0.0 | 2.01 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.01 Other | | 0.4583 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14746 -198.17156 -198.17156 -6.0272913 -9.5438574 -2.3025866 -6.23543 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14746 -198.17156 -198.17156 -6.0272913 -9.5438574 -2.3025866 -6.23543 -198.17156 0 14800 -198.17156 -198.17156 0.47146361 0.38415479 0.45995434 0.57028171 -198.17156 0 14900 -198.17156 -198.17156 0.021277583 0.04741859 0.047397833 -0.030983673 -198.17156 0 15000 -198.17156 -198.17156 0.042822158 -0.13664742 0.21793596 0.047177931 -198.17156 0 15100 -198.17156 -198.17156 0.00022443611 0.00041808867 -4.4299376e-05 0.00029951905 -198.17156 0 15200 -198.17156 -198.17156 -0.014717314 -0.0055481724 -0.024204469 -0.0143993 -198.17156 0 15248 -198.17156 -198.17156 0.00045428403 -0.0045164576 0.0059054607 -2.6150982e-05 -198.17156 0 Loop time of 8.29967 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558185 -198.171562841 -198.171562841 Force two-norm initial, final = 0.0374478 2.42882e-05 Force max component initial, final = 0.0306275 1.89506e-05 Final line search alpha, max atom move = 1 1.89506e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7013 | 7.7013 | 7.7013 | 0.0 | 92.79 Neigh | 0.045761 | 0.045761 | 0.045761 | 0.0 | 0.55 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 1.29 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01 Other | | 0.4441 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15248 -198.17156 -198.17156 6.0411057 9.5398857 2.3086571 6.2747742 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15248 -198.17156 -198.17156 6.0411057 9.5398857 2.3086571 6.2747742 -198.17156 0 15300 -198.17156 -198.17156 -0.15923362 0.19337164 -0.6408958 -0.030176685 -198.17156 0 15400 -198.17156 -198.17156 0.030505838 -0.013771147 0.0078776334 0.097411027 -198.17156 0 15500 -198.17156 -198.17156 -0.020214902 -0.17521668 -0.10430523 0.21887721 -198.17156 0 15600 -198.17156 -198.17156 0.048409617 -0.015103876 -0.0011523495 0.16148508 -198.17156 0 15700 -198.17156 -198.17156 -0.0028817577 -0.0067131116 -0.0042296702 0.0022975086 -198.17156 0 15800 -198.17156 -198.17156 1.4364129e-05 -0.00010761298 0.00016837797 -1.7672607e-05 -198.17156 0 15900 -198.17156 -198.17156 -1.9453977e-07 -9.9362039e-06 1.725745e-06 7.6268396e-06 -198.17156 0 16000 -198.17156 -198.17156 7.992296e-08 1.5070047e-07 1.314806e-07 -4.2412188e-08 -198.17156 0 16100 -198.17156 -198.17156 2.3003202e-08 1.3408378e-08 3.8857037e-08 1.6744192e-08 -198.17156 0 16136 -198.17156 -198.17156 2.5149975e-09 1.6050476e-09 1.1804723e-10 5.8218976e-09 -198.17156 0 Loop time of 14.6771 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559966 -198.171564615 -198.171564615 Force two-norm initial, final = 0.0375072 1.942e-11 Force max component initial, final = 0.0306136 1.8683e-11 Final line search alpha, max atom move = 1 1.8683e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.463 | 13.463 | 13.463 | 0.0 | 91.73 Neigh | 0.083889 | 0.083889 | 0.083889 | 0.0 | 0.57 Comm | 0.26566 | 0.26566 | 0.26566 | 0.0 | 1.81 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.15 Other | | 0.8418 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16136 -198.17156 -198.17156 0.00072419331 0.0016175817 0.0036893244 -0.0031343262 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16136 -198.17156 -198.17156 0.00072419331 0.0016175817 0.0036893244 -0.0031343262 -198.17156 0 16172 -198.17156 -198.17156 0.00069166619 0.0043617875 0.0039086061 -0.0061953949 -198.17156 0 Loop time of 0.605928 on 1 procs for 36 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156299 -198.17156299 -198.17156299 Force two-norm initial, final = 3.86612e-05 2.7442e-05 Force max component initial, final = 1.30389e-05 1.98818e-05 Final line search alpha, max atom move = 1 1.98818e-05 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57806 | 0.57806 | 0.57806 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Other | | 0.00565 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16172 -198.17156 -198.17156 0.0011477449 0.0081853437 0.0062311213 -0.01097323 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16172 -198.17156 -198.17156 0.0011477449 0.0081853437 0.0062311213 -0.01097323 -198.17156 0 16200 -198.17156 -198.17156 0.00043057147 0.00093524043 -0.00095356669 0.0013100407 -198.17156 0 16300 -198.17156 -198.17156 1.1163986e-06 1.2206329e-05 -9.3718832e-06 5.1475021e-07 -198.17156 0 16400 -198.17156 -198.17156 1.3506808e-07 8.443488e-07 -2.3299123e-07 -2.0615333e-07 -198.17156 0 16500 -198.17156 -198.17156 -1.2106384e-09 -2.2517854e-11 -3.860767e-09 2.5136964e-10 -198.17156 0 16513 -198.17156 -198.17156 3.2419579e-09 9.2653176e-10 6.0912141e-09 2.7081279e-09 -198.17156 0 Loop time of 5.61666 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562057 -198.171562057 -198.171562057 Force two-norm initial, final = 5.96035e-05 2.24997e-11 Force max component initial, final = 3.52145e-05 1.95475e-11 Final line search alpha, max atom move = 1 1.95475e-11 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1428 | 5.1428 | 5.1428 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098718 | 0.098718 | 0.098718 | 0.0 | 1.76 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.01 Other | | 0.3743 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16513 -198.17156 -198.17156 -6.0381346 -9.5339313 -2.3062207 -6.2742516 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16513 -198.17156 -198.17156 -6.0381346 -9.5339313 -2.3062207 -6.2742516 -198.17156 0 16600 -198.17157 -198.17157 -0.28363356 -0.5103763 -0.63785742 0.29733304 -198.17157 0 16700 -198.17157 -198.17157 -0.049236909 0.0010029963 -0.0033000894 -0.14541363 -198.17157 0 16800 -198.17157 -198.17157 0.10903711 0.23285411 0.16078543 -0.066528194 -198.17157 0 16900 -198.17157 -198.17157 0.0027915696 0.0033100215 0.0031015324 0.0019631548 -198.17157 0 17000 -198.17157 -198.17157 -2.6220937e-06 3.0361681e-06 1.5530639e-06 -1.2455513e-05 -198.17157 0 17075 -198.17157 -198.17157 -1.1123218e-08 1.4523564e-08 -1.0298989e-08 -3.7594228e-08 -198.17157 0 Loop time of 9.25584 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171563292 -198.171567989 -198.171567989 Force two-norm initial, final = 0.0374916 2.3777e-10 Force max component initial, final = 0.0305956 1.20642e-10 Final line search alpha, max atom move = 0.5 6.03209e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5968 | 8.5968 | 8.5968 | 0.0 | 92.88 Neigh | 0.025204 | 0.025204 | 0.025204 | 0.0 | 0.27 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 1.15 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.01 Other | | 0.5262 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17075 -198.17157 -198.17157 0.0021672146 -0.00051743771 0.00073436516 0.0062847164 -198.17157 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17075 -198.17157 -198.17157 0.0021672146 -0.00051743771 0.00073436516 0.0062847164 -198.17157 0 17100 -198.17157 -198.17157 -0.0012280764 -0.00040823254 -0.002089468 -0.0011865288 -198.17157 0 17118 -198.17157 -198.17157 3.1353308e-06 -2.5214791e-05 -4.8396135e-05 8.3016919e-05 -198.17157 0 Loop time of 0.723556 on 1 procs for 43 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 = -198.171565327 -198.171565328 -198.171565328 Force two-norm initial, final = 2.65635e-05 6.38885e-07 Force max component initial, final = 2.01677e-05 2.66402e-07 Final line search alpha, max atom move = 0.5 1.33201e-07 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67404 | 0.67404 | 0.67404 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Other | | 0.04722 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17118 -198.17156 -198.17156 0.0021025512 9.10695e-06 0.00034331495 0.0059552318 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17118 -198.17156 -198.17156 0.0021025512 9.10695e-06 0.00034331495 0.0059552318 -198.17156 0 17200 -198.17156 -198.17156 -0.00070263967 -0.0013477906 -0.00068685484 -7.327362e-05 -198.17156 0 17283 -198.17156 -198.17156 0.00018801813 0.00023077067 0.00026854667 6.4737053e-05 -198.17156 0 Loop time of 2.71311 on 1 procs for 165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156284 -198.17156284 -198.17156284 Force two-norm initial, final = 2.56351e-05 1.17066e-06 Force max component initial, final = 1.91104e-05 8.6177e-07 Final line search alpha, max atom move = 1 8.6177e-07 Iterations, force evaluations = 165 329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5002 | 2.5002 | 2.5002 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089636 | 0.089636 | 0.089636 | 0.0 | 3.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Other | | 0.1229 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17283 -198.17156 -198.17156 0.0022196163 0.00081689947 0.00031756935 0.0055243801 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17283 -198.17156 -198.17156 0.0022196163 0.00081689947 0.00031756935 0.0055243801 -198.17156 0 17300 -198.17156 -198.17156 -1.9344023e-05 0.00063536118 -0.00068189428 -1.1498971e-05 -198.17156 0 17346 -198.17156 -198.17156 1.9036811e-06 4.5528092e-06 2.8092478e-06 -1.6510138e-06 -198.17156 0 Loop time of 1.03184 on 1 procs for 63 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171560527 -198.171560527 -198.171560527 Force two-norm initial, final = 2.47256e-05 4.59711e-07 Force max component initial, final = 1.77278e-05 1.21547e-07 Final line search alpha, max atom move = 1 1.21547e-07 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95772 | 0.95772 | 0.95772 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 4.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Other | | 0.03005 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17346 -198.17156 -198.17156 0.001965687 0.0011424746 -0.00029084683 0.0050454333 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17346 -198.17156 -198.17156 0.001965687 0.0011424746 -0.00029084683 0.0050454333 -198.17156 0 17400 -198.17156 -198.17156 -0.074403379 0.75942035 -1.0611265 0.078496021 -198.17156 0 17500 -198.17156 -198.17156 -0.020433683 0.11884993 0.059792049 -0.23994302 -198.17156 0 17600 -198.17156 -198.17156 -0.10490963 -0.16062437 -0.17260354 0.018499017 -198.17156 0 17700 -198.17156 -198.17156 -0.063305676 -0.032921139 -0.068448845 -0.088547043 -198.17156 0 17800 -198.17156 -198.17156 -0.00040267331 -0.0027403669 -0.0030152404 0.0045475874 -198.17156 0 17900 -198.17156 -198.17156 -8.1199628e-06 -0.00021988673 0.00021708759 -2.156075e-05 -198.17156 0 18000 -198.17156 -198.17156 -1.801601e-05 -7.3034884e-05 3.0839084e-05 -1.185223e-05 -198.17156 0 18100 -198.17156 -198.17156 -1.7303788e-07 -2.7131922e-07 -7.4834947e-08 -1.7295947e-07 -198.17156 0 18200 -198.17156 -198.17156 1.2059845e-10 3.3557025e-09 8.3826288e-09 -1.1376536e-08 -198.17156 0 18300 -198.17156 -198.17156 -9.0220833e-10 -1.3070328e-09 -4.7656419e-10 -9.2302798e-10 -198.17156 0 18388 -198.17156 -198.17156 5.4862745e-10 7.5437641e-10 3.5454602e-10 5.3695992e-10 -198.17156 0 Loop time of 17.0379 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558388 -198.17156299 -198.17156299 Force two-norm initial, final = 2.37084e-05 3.53032e-12 Force max component initial, final = 1.61909e-05 2.42082e-12 Final line search alpha, max atom move = 1 2.42082e-12 Iterations, force evaluations = 1042 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.807 | 15.807 | 15.807 | 0.0 | 92.78 Neigh | 0.0049322 | 0.0049322 | 0.0049322 | 0.0 | 0.03 Comm | 0.30569 | 0.30569 | 0.30569 | 0.0 | 1.79 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.13 Other | | 0.8972 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18388 -198.17156 -198.17156 0.00013912847 0.00074918201 0.00070868465 -0.0010404812 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18388 -198.17156 -198.17156 0.00013912847 0.00074918201 0.00070868465 -0.0010404812 -198.17156 0 18400 -198.17156 -198.17156 8.4819691e-06 -0.00028790499 -0.00029550488 0.00060885578 -198.17156 0 18443 -198.17156 -198.17156 -1.4952267e-06 -3.4113981e-06 1.0913323e-06 -2.1656143e-06 -198.17156 0 Loop time of 0.899676 on 1 procs for 55 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562692 -198.171562692 -198.171562692 Force two-norm initial, final = 9.93123e-06 2.78902e-07 Force max component initial, final = 3.33904e-06 6.38745e-08 Final line search alpha, max atom move = 1 6.38745e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8681 | 0.8681 | 0.8681 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027704 | 0.0027704 | 0.0027704 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Other | | 0.02866 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18443 -198.17156 -198.17156 0.00012087387 0.00088364962 0.00062434533 -0.0011453733 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18443 -198.17156 -198.17156 0.00012087387 0.00088364962 0.00062434533 -0.0011453733 -198.17156 0 18500 -198.17156 -198.17156 -0.00096393632 -4.158326e-05 -0.00017486258 -0.0026753631 -198.17156 0 18580 -198.17156 -198.17156 -9.1490466e-05 2.7757998e-05 -0.00014730243 -0.00015492697 -198.17156 0 Loop time of 2.21247 on 1 procs for 137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562437 -198.171562437 -198.171562437 Force two-norm initial, final = 1.01102e-05 7.75614e-07 Force max component initial, final = 3.67565e-06 4.97181e-07 Final line search alpha, max atom move = 1 4.97181e-07 Iterations, force evaluations = 137 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1317 | 2.1317 | 2.1317 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067079 | 0.0067079 | 0.0067079 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Other | | 0.0737 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18580 -198.17156 -198.17156 1.4119075e-05 0.0010527016 0.00039051924 -0.0014008636 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18580 -198.17156 -198.17156 1.4119075e-05 0.0010527016 0.00039051924 -0.0014008636 -198.17156 0 18600 -198.17156 -198.17156 -0.00023888346 -0.00026020726 -0.00023641833 -0.00022002477 -198.17156 0 18700 -198.17156 -198.17156 5.5476789e-05 -3.8632203e-05 0.00021253241 -7.4698373e-06 -198.17156 0 18800 -198.17156 -198.17156 -1.9277958e-05 -1.8757194e-06 -3.5974587e-05 -1.9983568e-05 -198.17156 0 18807 -198.17156 -198.17156 -1.7970802e-06 -1.0933265e-06 -2.80151e-06 -1.496404e-06 -198.17156 0 Loop time of 3.73772 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562226 -198.171562226 -198.171562226 Force two-norm initial, final = 1.0459e-05 1.4795e-08 Force max component initial, final = 4.49555e-06 8.99041e-09 Final line search alpha, max atom move = 1 8.99041e-09 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5117 | 3.5117 | 3.5117 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092899 | 0.092899 | 0.092899 | 0.0 | 2.49 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.01 Other | | 0.1326 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18807 -198.17156 -198.17156 8.705422e-05 0.0011617281 0.00044959155 -0.001350157 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18807 -198.17156 -198.17156 8.705422e-05 0.0011617281 0.00044959155 -0.001350157 -198.17156 0 18900 -198.17156 -198.17156 -7.4413654e-07 -7.1828409e-07 -7.5763139e-07 -7.5649415e-07 -198.17156 0 18984 -198.17156 -198.17156 2.1598725e-07 -3.0576714e-07 2.5886321e-07 6.9486568e-07 -198.17156 0 Loop time of 2.91374 on 1 procs for 177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562057 -198.171562057 -198.171562057 Force two-norm initial, final = 1.0547e-05 3.58034e-09 Force max component initial, final = 4.33283e-06 2.22991e-09 Final line search alpha, max atom move = 1 2.22991e-09 Iterations, force evaluations = 177 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7222 | 2.7222 | 2.7222 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 1.71 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.01 Other | | 0.1414 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18984 -198.17156 -198.17156 7.2308307e-05 0.0013003961 0.00036722135 -0.0014506925 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18984 -198.17156 -198.17156 7.2308307e-05 0.0013003961 0.00036722135 -0.0014506925 -198.17156 0 18995 -198.17156 -198.17156 -8.3298063e-06 0.00073293173 -0.0006961124 -6.1808753e-05 -198.17156 0 Loop time of 0.191735 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561932 -198.171561932 -198.171561932 Force two-norm initial, final = 1.08149e-05 3.60979e-06 Force max component initial, final = 4.65546e-06 2.35207e-06 Final line search alpha, max atom move = 1 2.35207e-06 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16897 | 0.16897 | 0.16897 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.01 Other | | 0.02218 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18995 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18995 -198.17156 -198.17156 4.7007947e-05 0.0021714987 -0.00041456853 -0.0016159063 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18995 -198.17156 -198.17156 4.7007947e-05 0.0021714987 -0.00041456853 -0.0016159063 -198.17156 0 19000 -198.17156 -198.17156 -0.0004412572 8.243339e-05 -0.0015459984 0.00013979346 -198.17156 0 19040 -198.17156 -198.17156 8.7332474e-05 0.00011004653 0.00010849252 4.3458375e-05 -198.17156 0 Loop time of 0.752925 on 1 procs for 45 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17156185 -198.17156185 -198.17156185 Force two-norm initial, final = 1.25335e-05 1.26255e-06 Force max component initial, final = 6.96862e-06 3.53154e-07 Final line search alpha, max atom move = 0.5 1.76577e-07 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70275 | 0.70275 | 0.70275 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 3.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Other | | 0.02741 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19040 -198.17156 -198.17156 -6.0370634 -9.5368782 -2.3063295 -6.2679824 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19040 -198.17156 -198.17156 -6.0370634 -9.5368782 -2.3063295 -6.2679824 -198.17156 0 19100 -198.17157 -198.17157 0.016287072 -0.22419302 0.1263844 0.14666984 -198.17157 0 19200 -198.17157 -198.17157 0.008901213 0.016320411 -0.042558045 0.052941274 -198.17157 0 19300 -198.17157 -198.17157 -0.028377201 -0.02014522 -0.028220032 -0.03676635 -198.17157 0 19400 -198.17157 -198.17157 -0.0023898193 -0.0027777456 -0.0020298168 -0.0023618957 -198.17157 0 19500 -198.17157 -198.17157 0.00012696903 8.7690085e-05 8.8655951e-05 0.00020456107 -198.17157 0 19549 -198.17157 -198.17157 -2.5139921e-06 -2.0535526e-06 -3.9326361e-06 -1.5557876e-06 -198.17157 0 Loop time of 8.44308 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561912 -198.171566636 -198.171566636 Force two-norm initial, final = 0.0374893 1.74208e-08 Force max component initial, final = 0.0306051 1.26198e-08 Final line search alpha, max atom move = 1 1.26198e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9002 | 7.9002 | 7.9002 | 0.0 | 93.57 Neigh | 0.025251 | 0.025251 | 0.025251 | 0.0 | 0.30 Comm | 0.18478 | 0.18478 | 0.18478 | 0.0 | 2.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.3316 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 19549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19549 -198.17157 -198.17157 0.00053716552 -0.0001141281 0.00016892159 0.0015567031 -198.17157 0 Loop time of 2.86102e-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 | | 2.861e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19549 -198.17157 -198.17157 0.00053716552 -0.0001141281 0.00016892159 0.0015567031 -198.17157 0 19600 -198.17157 -198.17157 -7.13502e-05 -0.00010555701 -1.8787794e-05 -8.9705792e-05 -198.17157 0 19700 -198.17157 -198.17157 -7.5305737e-06 1.2538431e-05 -2.0701212e-05 -1.4428939e-05 -198.17157 0 19800 -198.17157 -198.17157 -1.3579811e-05 -2.9227058e-05 -8.7423176e-06 -2.7700574e-06 -198.17157 0 19900 -198.17157 -198.17157 -2.3619e-06 -7.5986656e-07 -4.05837e-06 -2.2674635e-06 -198.17157 0 20000 -198.17157 -198.17157 6.2717575e-10 2.4825427e-09 -3.6769883e-09 3.0759728e-09 -198.17157 0 20100 -198.17157 -198.17157 -6.6824709e-09 -1.7878946e-09 -1.2640048e-08 -5.6194697e-09 -198.17157 0 20110 -198.17157 -198.17157 2.2264287e-10 6.9843659e-10 5.3829823e-10 -5.6880619e-10 -198.17157 0 Loop time of 9.16513 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565976 -198.171565976 -198.171565976 Force two-norm initial, final = 6.59823e-06 4.53866e-12 Force max component initial, final = 4.99548e-06 2.24129e-12 Final line search alpha, max atom move = 1 2.24129e-12 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3495 | 8.3495 | 8.3495 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27624 | 0.27624 | 0.27624 | 0.0 | 3.01 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.23 Other | | 0.5177 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20110 -198.17157 -198.17157 0.00053544137 -7.7586866e-05 0.00015143748 0.0015324735 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20110 -198.17157 -198.17157 0.00053544137 -7.7586866e-05 0.00015143748 0.0015324735 -198.17157 0 20148 -198.17157 -198.17157 5.504459e-05 5.7973063e-05 5.1746968e-05 5.5413739e-05 -198.17157 0 Loop time of 0.626821 on 1 procs for 38 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171565327 -198.171565327 -198.171565327 Force two-norm initial, final = 6.52926e-06 3.35834e-07 Force max component initial, final = 4.91773e-06 1.86036e-07 Final line search alpha, max atom move = 0.5 9.30182e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60279 | 0.60279 | 0.60279 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Other | | 0.005793 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20148 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20148 -198.17156 -198.17156 0.00058624761 1.4871324e-05 0.00018176736 0.0015621041 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20148 -198.17156 -198.17156 0.00058624761 1.4871324e-05 0.00018176736 0.0015621041 -198.17156 0 20200 -198.17156 -198.17156 4.749378e-06 2.5134304e-06 2.4148697e-06 9.3198337e-06 -198.17156 0 20249 -198.17156 -198.17156 -2.7610085e-06 -1.3240206e-05 1.5889228e-05 -1.0932047e-05 -198.17156 0 Loop time of 1.64518 on 1 procs for 101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171564689 -198.171564689 -198.171564689 Force two-norm initial, final = 6.60693e-06 7.52555e-08 Force max component initial, final = 5.01281e-06 5.09887e-08 Final line search alpha, max atom move = 1 5.09887e-08 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.543 | 1.543 | 1.543 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0254 | 0.0254 | 0.0254 | 0.0 | 1.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Other | | 0.0765 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20249 -198.17156 -198.17156 0.00052420334 -2.1853719e-05 0.00012449139 0.0014699723 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20249 -198.17156 -198.17156 0.00052420334 -2.1853719e-05 0.00012449139 0.0014699723 -198.17156 0 20300 -198.17156 -198.17156 -4.4389916e-05 -5.0073592e-05 -5.0288292e-05 -3.2807862e-05 -198.17156 0 20400 -198.17156 -198.17156 -4.4059347e-07 1.9604134e-06 1.34015e-06 -4.6223438e-06 -198.17156 0 20500 -198.17156 -198.17156 2.0469176e-08 1.3479589e-08 2.5830745e-08 2.2097195e-08 -198.17156 0 20600 -198.17156 -198.17156 7.160706e-10 1.2561583e-09 5.1147364e-11 8.4090615e-10 -198.17156 0 20657 -198.17156 -198.17156 -9.009787e-11 -3.4067132e-10 -3.1771089e-10 3.880886e-10 -198.17156 0 Loop time of 6.68787 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 = -198.171564062 -198.171564062 -198.171564062 Force two-norm initial, final = 6.36822e-06 2.284e-12 Force max component initial, final = 4.71716e-06 1.24538e-12 Final line search alpha, max atom move = 1 1.24538e-12 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1926 | 6.1926 | 6.1926 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17502 | 0.17502 | 0.17502 | 0.0 | 2.62 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.01 Other | | 0.3192 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20657 -198.17156 -198.17156 0.00052272584 2.5873169e-05 8.7184491e-05 0.0014551199 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20657 -198.17156 -198.17156 0.00052272584 2.5873169e-05 8.7184491e-05 0.0014551199 -198.17156 0 20700 -198.17156 -198.17156 -2.4117331e-05 0.00035771698 0.00032230955 -0.00075237852 -198.17156 0 20800 -198.17156 -198.17156 3.8989828e-08 4.0139779e-08 3.7887954e-08 3.8941752e-08 -198.17156 0 20900 -198.17156 -198.17156 -4.3731141e-10 -1.1684815e-09 -6.7117563e-10 5.2772287e-10 -198.17156 0 20940 -198.17156 -198.17156 -4.9913128e-10 -3.6583394e-10 -8.4033342e-10 -2.9122647e-10 -198.17156 0 Loop time of 4.65364 on 1 procs for 283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171563445 -198.171563445 -198.171563445 Force two-norm initial, final = 6.32609e-06 4.25744e-12 Force max component initial, final = 4.6695e-06 2.69664e-12 Final line search alpha, max atom move = 1 2.69664e-12 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1878 | 4.1878 | 4.1878 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 2.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.01 Other | | 0.3327 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 20940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20940 -198.17156 -198.17156 0.00051848704 6.0360144e-05 6.5766644e-05 0.0014293343 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20940 -198.17156 -198.17156 0.00051848704 6.0360144e-05 6.5766644e-05 0.0014293343 -198.17156 0 21000 -198.17156 -198.17156 1.2073745e-06 -0.00018499627 0.00020533382 -1.671543e-05 -198.17156 0 21015 -198.17156 -198.17156 4.5812191e-06 3.6455493e-06 3.9532255e-06 6.1448826e-06 -198.17156 0 Loop time of 1.23964 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17156284 -198.17156284 -198.17156284 Force two-norm initial, final = 6.26461e-06 4.90639e-08 Force max component initial, final = 4.58675e-06 1.9719e-08 Final line search alpha, max atom move = 0.5 9.85951e-09 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1833 | 1.1833 | 1.1833 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024128 | 0.024128 | 0.024128 | 0.0 | 1.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Other | | 0.03206 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21015 -198.17156 -198.17156 0.00051883039 9.8493027e-05 4.8303383e-05 0.0014096947 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21015 -198.17156 -198.17156 0.00051883039 9.8493027e-05 4.8303383e-05 0.0014096947 -198.17156 0 21016 -198.17156 -198.17156 -0.00078441927 -0.00056666258 -0.00059777661 -0.0011888186 -198.17156 0 Loop time of 0.0245149 on 1 procs for 1 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562245 -198.171562245 -198.171562245 Force two-norm initial, final = 6.23144e-06 6.28943e-06 Force max component initial, final = 4.52373e-06 3.81494e-06 Final line search alpha, max atom move = 1 3.81494e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024251 | 0.024251 | 0.024251 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.01 Other | | 0.0001879 | | | 0.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21016 -198.17156 -198.17156 -0.00027440463 -0.00043734792 -0.00057482945 0.00018896347 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21016 -198.17156 -198.17156 -0.00027440463 -0.00043734792 -0.00057482945 0.00018896347 -198.17156 0 21100 -198.17156 -198.17156 -5.1426067e-07 -5.2435233e-07 -5.3527031e-07 -4.8315937e-07 -198.17156 0 21125 -198.17156 -198.17156 3.0704913e-09 1.3431036e-07 -1.0705404e-07 -1.8044843e-08 -198.17156 0 Loop time of 1.80854 on 1 procs for 109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561662 -198.171561662 -198.171561662 Force two-norm initial, final = 8.8321e-06 1.76048e-09 Force max component initial, final = 3.37485e-06 4.35113e-10 Final line search alpha, max atom move = 0.5 2.17556e-10 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7045 | 1.7045 | 1.7045 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055137 | 0.0055137 | 0.0055137 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Other | | 0.09826 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21125 -198.17156 -198.17156 0.00050577547 0.0001639557 1.4084464e-06 0.0013519623 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21125 -198.17156 -198.17156 0.00050577547 0.0001639557 1.4084464e-06 0.0013519623 -198.17156 0 21200 -198.17156 -198.17156 -2.592561e-05 -2.4616829e-05 -2.6486555e-05 -2.6673445e-05 -198.17156 0 21300 -198.17156 -198.17156 7.464194e-09 8.0985414e-09 1.0039157e-07 -8.6097524e-08 -198.17156 0 21338 -198.17156 -198.17156 1.1649427e-09 2.3757126e-09 1.4043383e-09 -2.8522267e-10 -198.17156 0 Loop time of 3.5239 on 1 procs for 213 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561089 -198.171561089 -198.171561089 Force two-norm initial, final = 6.10027e-06 1.09263e-11 Force max component initial, final = 4.33847e-06 7.62369e-12 Final line search alpha, max atom move = 1 7.62369e-12 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2797 | 3.2797 | 3.2797 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092284 | 0.092284 | 0.092284 | 0.0 | 2.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.01 Other | | 0.1513 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21338 -198.17156 -198.17156 0.00050153525 0.00019831072 -1.9900358e-05 0.0013261954 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21338 -198.17156 -198.17156 0.00050153525 0.00019831072 -1.9900358e-05 0.0013261954 -198.17156 0 21339 -198.17156 -198.17156 -0.00081314007 -0.00059706566 -0.0006048871 -0.0012374675 -198.17156 0 Loop time of 0.0245891 on 1 procs for 1 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 = -198.171560527 -198.171560527 -198.171560527 Force two-norm initial, final = 6.05248e-06 6.4099e-06 Force max component initial, final = 4.25578e-06 3.97105e-06 Final line search alpha, max atom move = 1 3.97105e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024328 | 0.024328 | 0.024328 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.01 Other | | 0.0001864 | | | 0.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21339 -198.17156 -198.17156 -0.00031584053 -0.00036429021 -0.00064619189 6.2960524e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21339 -198.17156 -198.17156 -0.00031584053 -0.00036429021 -0.00064619189 6.2960524e-05 -198.17156 0 21400 -198.17156 -198.17156 4.304805e-07 -0.00038447498 0.00038921767 -3.4512482e-06 -198.17156 0 21436 -198.17156 -198.17156 2.7959374e-08 -1.1354604e-06 -2.9627978e-06 4.1821363e-06 -198.17156 0 Loop time of 1.59157 on 1 procs for 97 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559976 -198.171559976 -198.171559976 Force two-norm initial, final = 8.81386e-06 1.72996e-08 Force max component initial, final = 3.33643e-06 1.34205e-08 Final line search alpha, max atom move = 1 1.34205e-08 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065775 | 0.065775 | 0.065775 | 0.0 | 4.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Other | | 0.09631 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21436 -198.17156 -198.17156 0.00049308532 0.00026614655 -6.5699098e-05 0.0012788085 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21436 -198.17156 -198.17156 0.00049308532 0.00026614655 -6.5699098e-05 0.0012788085 -198.17156 0 21500 -198.17156 -198.17156 -0.00010429712 -0.00010466564 -0.00012256233 -8.5663397e-05 -198.17156 0 21556 -198.17156 -198.17156 2.0868531e-06 4.8920357e-06 5.4546987e-06 -4.086175e-06 -198.17156 0 Loop time of 1.97282 on 1 procs for 120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559436 -198.171559436 -198.171559436 Force two-norm initial, final = 5.97605e-06 3.34515e-08 Force max component initial, final = 4.10371e-06 1.75042e-08 Final line search alpha, max atom move = 1 1.75042e-08 Iterations, force evaluations = 120 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.773 | 1.773 | 1.773 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 6.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Other | | 0.07537 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21556 -198.17156 -198.17156 0.00049090587 0.00030666096 -7.8698883e-05 0.0012447555 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21556 -198.17156 -198.17156 0.00049090587 0.00030666096 -7.8698883e-05 0.0012447555 -198.17156 0 21600 -198.17156 -198.17156 1.3498309e-05 7.2773684e-05 -4.3673432e-05 1.1394674e-05 -198.17156 0 21631 -198.17156 -198.17156 -7.8016137e-08 3.3741211e-06 -1.3279872e-06 -2.2801823e-06 -198.17156 0 Loop time of 1.22452 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171558906 -198.171558906 -198.171558906 Force two-norm initial, final = 5.92341e-06 4.63351e-08 Force max component initial, final = 3.99444e-06 1.27842e-08 Final line search alpha, max atom move = 0.5 6.39212e-09 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064796 | 0.064796 | 0.064796 | 0.0 | 5.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Other | | 0.05223 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21631 -198.17156 -198.17156 0.00048450266 0.0003396296 -0.00010689874 0.0012207771 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21631 -198.17156 -198.17156 0.00048450266 0.0003396296 -0.00010689874 0.0012207771 -198.17156 0 21652 -198.17156 -198.17156 0.0012501425 0.0013612488 0.0011324896 0.001256689 -198.17156 0 Loop time of 0.353311 on 1 procs for 21 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171558388 -198.171558388 -198.171558388 Force two-norm initial, final = 5.90323e-06 6.97496e-06 Force max component initial, final = 3.91749e-06 4.36827e-06 Final line search alpha, max atom move = 0.5 2.18413e-06 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32869 | 0.32869 | 0.32869 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.01 Other | | 0.02353 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 21652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21652 -198.17156 -198.17156 6.0385973 9.5453144 2.3074982 6.2629792 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21652 -198.17156 -198.17156 6.0385973 9.5453144 2.3074982 6.2629792 -198.17156 0 21700 -198.17156 -198.17156 -0.95790209 -1.5439131 -0.96446387 -0.36532928 -198.17156 0 21800 -198.17156 -198.17156 0.10518281 0.092848456 0.10504955 0.11765041 -198.17156 0 21900 -198.17156 -198.17156 0.0067733402 0.023773909 0.044684129 -0.048138018 -198.17156 0 22000 -198.17156 -198.17156 0.00032168591 -0.00077638418 -0.0018558138 0.0035972557 -198.17156 0 22100 -198.17156 -198.17156 -7.3860021e-05 -9.6199132e-05 -0.00016352327 3.814234e-05 -198.17156 0 22200 -198.17156 -198.17156 -1.2679998e-06 -1.4422894e-06 -1.5211134e-06 -8.4059667e-07 -198.17156 0 22300 -198.17156 -198.17156 -7.7606773e-09 -1.5710258e-08 -3.5815692e-08 2.8243918e-08 -198.17156 0 22400 -198.17156 -198.17156 -2.6185851e-09 -2.9210183e-09 -1.9678102e-09 -2.9669269e-09 -198.17156 0 22485 -198.17156 -198.17156 1.4682956e-10 -5.4953949e-10 -1.5552427e-09 2.5452709e-09 -198.17156 0 Loop time of 13.7596 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558437 -198.171563156 -198.171563156 Force two-norm initial, final = 0.0375022 9.85156e-12 Force max component initial, final = 0.030631 8.168e-12 Final line search alpha, max atom move = 1 8.168e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 92.90 Neigh | 0.069288 | 0.069288 | 0.069288 | 0.0 | 0.50 Comm | 0.18132 | 0.18132 | 0.18132 | 0.0 | 1.32 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.16 Other | | 0.7034 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22485 -198.17156 -198.17156 3.8447416e-05 0.00015713317 0.00019585662 -0.00023764755 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22485 -198.17156 -198.17156 3.8447416e-05 0.00015713317 0.00019585662 -0.00023764755 -198.17156 0 22500 -198.17156 -198.17156 -0.00050176353 -0.00086128448 -0.000133768 -0.00051023811 -198.17156 0 22524 -198.17156 -198.17156 1.7075e-07 2.213477e-08 5.6732946e-07 -7.7214239e-08 -198.17156 0 Loop time of 0.65103 on 1 procs for 39 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 = -198.171563072 -198.171563072 -198.171563072 Force two-norm initial, final = 2.45278e-06 2.11159e-07 Force max component initial, final = 8.21528e-07 6.41618e-08 Final line search alpha, max atom move = 0.5 3.20809e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62259 | 0.62259 | 0.62259 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Other | | 0.02631 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22524 -198.17156 -198.17156 3.7570677e-05 0.00016577306 0.00019108635 -0.00024414738 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22524 -198.17156 -198.17156 3.7570677e-05 0.00016577306 0.00019108635 -0.00024414738 -198.17156 0 22600 -198.17156 -198.17156 3.9456867e-07 7.2258595e-07 -7.1659917e-08 5.3277996e-07 -198.17156 0 22637 -198.17156 -198.17156 -1.678703e-07 1.8948365e-07 -2.9961876e-07 -3.934758e-07 -198.17156 0 Loop time of 1.8452 on 1 procs for 113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156299 -198.17156299 -198.17156299 Force two-norm initial, final = 2.4677e-06 1.94249e-09 Force max component initial, final = 8.22573e-07 1.26272e-09 Final line search alpha, max atom move = 1 1.26272e-09 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7609 | 1.7609 | 1.7609 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056832 | 0.0056832 | 0.0056832 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Other | | 0.07835 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 22637 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22637 -198.17156 -198.17156 3.6184535e-05 0.00017455815 0.00018487973 -0.00025088427 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22637 -198.17156 -198.17156 3.6184535e-05 0.00017455815 0.00018487973 -0.00025088427 -198.17156 0 22700 -198.17156 -198.17156 -1.4892471e-05 -1.6185304e-05 -8.2900788e-06 -2.0202031e-05 -198.17156 0 22800 -198.17156 -198.17156 -4.2512009e-06 -1.3555688e-05 -6.4073571e-06 7.209442e-06 -198.17156 0 22900 -198.17156 -198.17156 -1.8390995e-06 -5.4580873e-07 -2.1139079e-05 1.6167589e-05 -198.17156 0 23000 -198.17156 -198.17156 3.2905455e-08 -6.2888879e-06 -1.8640262e-05 2.5027866e-05 -198.17156 0 23100 -198.17156 -198.17156 8.2728236e-09 7.2283939e-09 9.7981597e-09 7.791917e-09 -198.17156 0 23200 -198.17156 -198.17156 -1.068877e-08 -1.1744049e-08 -1.1468125e-08 -8.8541349e-09 -198.17156 0 23300 -198.17156 -198.17156 -9.6885167e-10 -3.9293802e-10 -6.422141e-10 -1.8714029e-09 -198.17156 0 23325 -198.17156 -198.17156 2.8898977e-09 4.1875815e-09 3.9929055e-09 4.8920617e-10 -198.17156 0 Loop time of 11.1911 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562912 -198.171562912 -198.171562912 Force two-norm initial, final = 2.46932e-06 1.89721e-11 Force max component initial, final = 8.24778e-07 1.34385e-11 Final line search alpha, max atom move = 1 1.34385e-11 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23001 | 0.23001 | 0.23001 | 0.0 | 2.06 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.19 Other | | 0.61 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23325 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23325 -198.17156 -198.17156 3.5307863e-05 0.00018299033 0.00017984395 -0.00025691069 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23325 -198.17156 -198.17156 3.5307863e-05 0.00018299033 0.00017984395 -0.00025691069 -198.17156 0 23362 -198.17156 -198.17156 5.0174313e-07 -9.5281233e-07 -3.8179917e-07 2.8398409e-06 -198.17156 0 Loop time of 0.61326 on 1 procs for 37 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562836 -198.171562836 -198.171562836 Force two-norm initial, final = 2.47809e-06 7.69671e-08 Force max component initial, final = 8.26424e-07 3.21245e-08 Final line search alpha, max atom move = 0.5 1.60623e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5445 | 0.5445 | 0.5445 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042584 | 0.042584 | 0.042584 | 0.0 | 6.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Other | | 0.0261 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23362 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23362 -198.17156 -198.17156 3.4759385e-05 0.00019065052 0.00017411901 -0.00026049137 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23362 -198.17156 -198.17156 3.4759385e-05 0.00019065052 0.00017411901 -0.00026049137 -198.17156 0 23400 -198.17156 -198.17156 1.5983174e-06 -6.9431678e-05 9.442845e-05 -2.020182e-05 -198.17156 0 23500 -198.17156 -198.17156 -1.4600338e-08 1.4288421e-07 1.2336734e-07 -3.1005257e-07 -198.17156 0 23600 -198.17156 -198.17156 8.4646489e-09 -2.6353035e-08 -2.1428667e-08 7.3175648e-08 -198.17156 0 23700 -198.17156 -198.17156 -5.0356857e-09 3.4616886e-09 2.4630463e-09 -2.1031792e-08 -198.17156 0 23762 -198.17156 -198.17156 1.1060498e-09 -1.7609165e-09 1.1928478e-09 3.8862181e-09 -198.17156 0 Loop time of 6.53414 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562763 -198.171562763 -198.171562763 Force two-norm initial, final = 2.48461e-06 1.92301e-11 Force max component initial, final = 8.35951e-07 1.24714e-11 Final line search alpha, max atom move = 1 1.24714e-11 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1547 | 6.1547 | 6.1547 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080982 | 0.080982 | 0.080982 | 0.0 | 1.24 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.2975 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23762 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23762 -198.17156 -198.17156 3.3211241e-05 0.00020021935 0.00016916241 -0.00026974804 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23762 -198.17156 -198.17156 3.3211241e-05 0.00020021935 0.00016916241 -0.00026974804 -198.17156 0 23775 -198.17156 -198.17156 -3.2701988e-06 9.6914118e-05 -1.2783339e-05 -9.3941375e-05 -198.17156 0 Loop time of 0.212813 on 1 procs for 13 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562692 -198.171562692 -198.171562692 Force two-norm initial, final = 2.49782e-06 5.46133e-07 Force max component initial, final = 8.65657e-07 3.1101e-07 Final line search alpha, max atom move = 1 3.1101e-07 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21006 | 0.21006 | 0.21006 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.01 Other | | 0.002031 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23775 -198.17156 -198.17156 2.8892762e-05 0.00030575194 0.00015103913 -0.00037011279 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23775 -198.17156 -198.17156 2.8892762e-05 0.00030575194 0.00015103913 -0.00037011279 -198.17156 0 23800 -198.17156 -198.17156 -4.7431133e-06 0.00016355109 -0.0001862148 8.4343763e-06 -198.17156 0 23841 -198.17156 -198.17156 2.5744791e-07 -5.126927e-05 5.9370429e-05 -7.3288152e-06 -198.17156 0 Loop time of 1.10315 on 1 procs for 66 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562624 -198.171562624 -198.171562624 Force two-norm initial, final = 2.75316e-06 2.53748e-07 Force max component initial, final = 1.18774e-06 1.90527e-07 Final line search alpha, max atom move = 1 1.90527e-07 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95919 | 0.95919 | 0.95919 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056259 | 0.056259 | 0.056259 | 0.0 | 5.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Other | | 0.08754 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23841 -198.17156 -198.17156 3.1372713e-05 0.00016618685 0.00021785281 -0.00028992152 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23841 -198.17156 -198.17156 3.1372713e-05 0.00016618685 0.00021785281 -0.00028992152 -198.17156 0 23855 -198.17156 -198.17156 0.0001322188 -0.00026004141 0.00054626748 0.00011043033 -198.17156 0 Loop time of 0.236293 on 1 procs for 14 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562559 -198.171562559 -198.171562559 Force two-norm initial, final = 2.53435e-06 1.9967e-06 Force max component initial, final = 9.30396e-07 1.75304e-06 Final line search alpha, max atom move = 1 1.75304e-06 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.213 | 0.213 | 0.213 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021031 | 0.021031 | 0.021031 | 0.0 | 8.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.01 Other | | 0.002235 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23855 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23855 -198.17156 -198.17156 0.00016228685 -3.3968626e-05 0.00069941109 -0.00017858192 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23855 -198.17156 -198.17156 0.00016228685 -3.3968626e-05 0.00069941109 -0.00017858192 -198.17156 0 23900 -198.17156 -198.17156 0.00064610474 0.0016982882 0.00091204408 -0.00067201804 -198.17156 0 23966 -198.17156 -198.17156 -1.0997754e-05 -1.6704609e-05 -1.6563211e-05 2.7455755e-07 -198.17156 0 Loop time of 1.83456 on 1 procs for 111 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562497 -198.171562497 -198.171562497 Force two-norm initial, final = 3.20198e-06 7.92627e-08 Force max component initial, final = 2.2445e-06 5.36073e-08 Final line search alpha, max atom move = 1 5.36073e-08 Iterations, force evaluations = 111 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6772 | 1.6772 | 1.6772 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 1.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Other | | 0.1311 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23966 -198.17156 -198.17156 1.802265e-05 0.00021798661 0.00013124035 -0.00029515901 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23966 -198.17156 -198.17156 1.802265e-05 0.00021798661 0.00013124035 -0.00029515901 -198.17156 0 23991 -198.17156 -198.17156 3.1656215e-05 2.1168961e-05 5.9028495e-06 6.7896834e-05 -198.17156 0 Loop time of 0.422027 on 1 procs for 25 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 = -198.171562437 -198.171562437 -198.171562437 Force two-norm initial, final = 2.51561e-06 2.95978e-07 Force max component initial, final = 9.47204e-07 2.1789e-07 Final line search alpha, max atom move = 1 2.1789e-07 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39632 | 0.39632 | 0.39632 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Other | | 0.0244 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 23991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23991 -198.17156 -198.17156 5.9629304e-05 0.00026447713 0.00014836736 -0.00023395658 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23991 -198.17156 -198.17156 5.9629304e-05 0.00026447713 0.00014836736 -0.00023395658 -198.17156 0 24000 -198.17156 -198.17156 -1.262026e-06 5.8627885e-05 -5.2410548e-05 -1.0003415e-05 -198.17156 0 24100 -198.17156 -198.17156 -0.00030162786 -0.00029147002 -0.00018295458 -0.00043045899 -198.17156 0 24200 -198.17156 -198.17156 2.9236085e-06 -2.5373756e-05 -2.0797771e-06 3.6224359e-05 -198.17156 0 24300 -198.17156 -198.17156 4.1696889e-06 7.9100171e-06 5.1377058e-06 -5.3865624e-07 -198.17156 0 24400 -198.17156 -198.17156 6.707999e-08 -1.4513137e-07 1.3911703e-07 2.072543e-07 -198.17156 0 24423 -198.17156 -198.17156 1.3346115e-10 -4.6528304e-10 -1.2174432e-09 2.0831097e-09 -198.17156 0 Loop time of 7.03836 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156238 -198.17156238 -198.17156238 Force two-norm initial, final = 2.51627e-06 1.09468e-10 Force max component initial, final = 8.48742e-07 2.88884e-11 Final line search alpha, max atom move = 1 2.88884e-11 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5587 | 6.5587 | 6.5587 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094892 | 0.094892 | 0.094892 | 0.0 | 1.35 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.3837 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24423 -198.17156 -198.17156 2.6925686e-05 0.00025192565 0.00013712359 -0.00030827219 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24423 -198.17156 -198.17156 2.6925686e-05 0.00025192565 0.00013712359 -0.00030827219 -198.17156 0 24500 -198.17156 -198.17156 -7.2212414e-06 -5.476122e-05 -2.5201568e-05 5.8299064e-05 -198.17156 0 24600 -198.17156 -198.17156 5.4726794e-09 1.832482e-09 -1.416957e-08 2.8755126e-08 -198.17156 0 24682 -198.17156 -198.17156 4.0436648e-09 1.9677795e-09 1.1122241e-08 -9.590263e-10 -198.17156 0 Loop time of 4.22538 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562326 -198.171562326 -198.171562326 Force two-norm initial, final = 2.57021e-06 3.65456e-11 Force max component initial, final = 9.89286e-07 3.56927e-11 Final line search alpha, max atom move = 1 3.56927e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9514 | 3.9514 | 3.9514 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090339 | 0.090339 | 0.090339 | 0.0 | 2.14 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.01 Other | | 0.183 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24682 -198.17156 -198.17156 2.5882152e-05 0.00026054558 0.00013179649 -0.00031469562 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24682 -198.17156 -198.17156 2.5882152e-05 0.00026054558 0.00013179649 -0.00031469562 -198.17156 0 24700 -198.17156 -198.17156 2.7999329e-07 -1.7602486e-05 1.3200059e-05 5.2424064e-06 -198.17156 0 24718 -198.17156 -198.17156 -5.1849145e-06 -1.2867496e-05 3.2641921e-06 -5.9514391e-06 -198.17156 0 Loop time of 0.607058 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562275 -198.171562275 -198.171562275 Force two-norm initial, final = 2.58412e-06 8.90185e-08 Force max component initial, final = 1.0099e-06 4.12935e-08 Final line search alpha, max atom move = 0.5 2.06467e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55878 | 0.55878 | 0.55878 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 3.66 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Other | | 0.02595 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 24718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24718 -198.17156 -198.17156 1.9645854e-05 0.00025629333 0.00012971042 -0.00032706619 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24718 -198.17156 -198.17156 1.9645854e-05 0.00025629333 0.00012971042 -0.00032706619 -198.17156 0 24800 -198.17156 -198.17156 6.5343365e-06 8.232017e-06 1.9999563e-06 9.3710362e-06 -198.17156 0 24900 -198.17156 -198.17156 1.0660241e-07 3.1683289e-07 -2.9161018e-08 3.2135342e-08 -198.17156 0 25000 -198.17156 -198.17156 8.1279089e-08 1.9976222e-07 -1.4656386e-09 4.5540685e-08 -198.17156 0 25100 -198.17156 -198.17156 -1.4358931e-08 -1.9612409e-08 -2.8292947e-08 4.828563e-09 -198.17156 0 25200 -198.17156 -198.17156 4.8846974e-11 1.7009739e-10 3.6807188e-10 -3.9162835e-10 -198.17156 0 25217 -198.17156 -198.17156 -3.4305522e-10 -1.3977477e-09 4.027898e-10 -3.4207733e-11 -198.17156 0 Loop time of 8.16816 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562226 -198.171562226 -198.171562226 Force two-norm initial, final = 2.59552e-06 4.78294e-12 Force max component initial, final = 1.0496e-06 4.48555e-12 Final line search alpha, max atom move = 1 4.48555e-12 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5967 | 7.5967 | 7.5967 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17578 | 0.17578 | 0.17578 | 0.0 | 2.15 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.3945 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25217 -198.17156 -198.17156 2.3782881e-05 0.00027777719 0.00012110695 -0.0003275355 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25217 -198.17156 -198.17156 2.3782881e-05 0.00027777719 0.00012110695 -0.0003275355 -198.17156 0 25300 -198.17156 -198.17156 5.9432224e-07 -2.6390882e-06 -8.4843374e-07 5.2704886e-06 -198.17156 0 25311 -198.17156 -198.17156 -3.6904534e-07 -6.3791229e-07 -6.7553651e-07 2.0631277e-07 -198.17156 0 Loop time of 1.54443 on 1 procs for 94 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156218 -198.17156218 -198.17156218 Force two-norm initial, final = 2.61343e-06 3.06002e-09 Force max component initial, final = 1.0511e-06 2.16788e-09 Final line search alpha, max atom move = 1 2.16788e-09 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057572 | 0.057572 | 0.057572 | 0.0 | 3.73 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Other | | 0.05107 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25311 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25311 -198.17156 -198.17156 2.236677e-05 0.00028575826 0.00011509164 -0.00033374959 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25311 -198.17156 -198.17156 2.236677e-05 0.00028575826 0.00011509164 -0.00033374959 -198.17156 0 25336 -198.17156 -198.17156 0.00016310607 0.00018558798 7.2064046e-05 0.00023166619 -198.17156 0 Loop time of 0.400268 on 1 procs for 25 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562136 -198.171562136 -198.171562136 Force two-norm initial, final = 2.62752e-06 9.99371e-07 Force max component initial, final = 1.07105e-06 7.43447e-07 Final line search alpha, max atom move = 1 7.43447e-07 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35442 | 0.35442 | 0.35442 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Other | | 0.04449 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25336 -198.17156 -198.17156 0.0001847946 0.00048060122 0.0001824922 -0.00010870962 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25336 -198.17156 -198.17156 0.0001847946 0.00048060122 0.0001824922 -0.00010870962 -198.17156 0 25373 -198.17156 -198.17156 3.2487231e-06 -2.5391658e-05 5.5979852e-05 -2.0842024e-05 -198.17156 0 Loop time of 0.608704 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562095 -198.171562095 -198.171562095 Force two-norm initial, final = 2.76736e-06 2.81794e-07 Force max component initial, final = 1.54231e-06 1.79647e-07 Final line search alpha, max atom move = 0.5 8.98233e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58068 | 0.58068 | 0.58068 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Other | | 0.02606 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25373 -198.17156 -198.17156 2.3889818e-05 0.0002782391 0.00016106863 -0.00036763827 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25373 -198.17156 -198.17156 2.3889818e-05 0.0002782391 0.00016106863 -0.00036763827 -198.17156 0 25400 -198.17156 -198.17156 -1.9669949e-06 -7.9755818e-07 -4.3052016e-06 -7.9822498e-07 -198.17156 0 25410 -198.17156 -198.17156 -2.5563953e-07 4.6319683e-05 -2.1380863e-05 -2.5705739e-05 -198.17156 0 Loop time of 0.612807 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562057 -198.171562057 -198.171562057 Force two-norm initial, final = 2.6983e-06 2.56814e-07 Force max component initial, final = 1.1798e-06 1.48646e-07 Final line search alpha, max atom move = 0.5 7.43229e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58478 | 0.58478 | 0.58478 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.02602 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25410 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25410 -198.17156 -198.17156 1.9337858e-05 0.00035856851 7.8368046e-05 -0.00037892298 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25410 -198.17156 -198.17156 1.9337858e-05 0.00035856851 7.8368046e-05 -0.00037892298 -198.17156 0 25485 -198.17156 -198.17156 -2.2084388e-06 -1.9240502e-06 -1.3048159e-06 -3.3964503e-06 -198.17156 0 Loop time of 1.24131 on 1 procs for 75 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562022 -198.171562022 -198.171562022 Force two-norm initial, final = 2.76019e-06 1.37581e-08 Force max component initial, final = 1.21601e-06 1.08997e-08 Final line search alpha, max atom move = 1 1.08997e-08 Iterations, force evaluations = 75 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044423 | 0.044423 | 0.044423 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Other | | 0.05225 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25485 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25485 -198.17156 -198.17156 1.6337645e-05 0.00031894223 9.3104725e-05 -0.00036303402 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25485 -198.17156 -198.17156 1.6337645e-05 0.00031894223 9.3104725e-05 -0.00036303402 -198.17156 0 25500 -198.17156 -198.17156 0.00020950785 0.00018618594 0.00018111104 0.00026122658 -198.17156 0 25600 -198.17156 -198.17156 -9.2216453e-08 -1.16663e-07 -1.4343341e-08 -1.4564301e-07 -198.17156 0 25700 -198.17156 -198.17156 -2.2216656e-09 7.0302633e-08 -2.6728258e-08 -5.0239372e-08 -198.17156 0 25800 -198.17156 -198.17156 -1.1688177e-09 1.5481963e-09 -3.6017961e-09 -1.4528532e-09 -198.17156 0 25815 -198.17156 -198.17156 -1.3435943e-09 -2.9854742e-09 -1.0303926e-09 -1.4916052e-11 -198.17156 0 Loop time of 5.40809 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561989 -198.171561989 -198.171561989 Force two-norm initial, final = 2.69577e-06 1.37472e-11 Force max component initial, final = 1.16502e-06 9.58078e-12 Final line search alpha, max atom move = 1 9.58078e-12 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9852 | 4.9852 | 4.9852 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 2.49 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.01 Other | | 0.2873 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25815 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25815 -198.17156 -198.17156 1.7497318e-05 0.00032948082 8.9069138e-05 -0.000366058 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25815 -198.17156 -198.17156 1.7497318e-05 0.00032948082 8.9069138e-05 -0.000366058 -198.17156 0 25894 -198.17156 -198.17156 6.8490292e-09 3.5061357e-07 4.9985848e-07 -8.2992496e-07 -198.17156 0 Loop time of 1.31639 on 1 procs for 79 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17156196 -198.17156196 -198.17156196 Force two-norm initial, final = 2.71279e-06 1.2255e-08 Force max component initial, final = 1.17473e-06 3.45916e-09 Final line search alpha, max atom move = 0.5 1.72958e-09 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 92.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040228 | 0.0040228 | 0.0040228 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Other | | 0.09375 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 25894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25894 -198.17156 -198.17156 1.6458058e-05 0.00033845191 8.4230577e-05 -0.00037330831 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25894 -198.17156 -198.17156 1.6458058e-05 0.00033845191 8.4230577e-05 -0.00037330831 -198.17156 0 25900 -198.17156 -198.17156 -0.00015434357 -0.00014183436 -0.00015530706 -0.00016588929 -198.17156 0 26000 -198.17156 -198.17156 -7.8220047e-08 -8.1587332e-08 -1.0973831e-07 -4.3334502e-08 -198.17156 0 26087 -198.17156 -198.17156 1.7456133e-09 1.0627426e-08 4.2162298e-09 -9.6068159e-09 -198.17156 0 Loop time of 3.1945 on 1 procs for 193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561932 -198.171561932 -198.171561932 Force two-norm initial, final = 2.7338e-06 4.89006e-11 Force max component initial, final = 1.19799e-06 3.41048e-11 Final line search alpha, max atom move = 1 3.41048e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0324 | 3.0324 | 3.0324 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030067 | 0.030067 | 0.030067 | 0.0 | 0.94 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.01 Other | | 0.1316 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26087 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26087 -198.17156 -198.17156 1.5405545e-05 0.0003467295 7.8395549e-05 -0.00037890841 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26087 -198.17156 -198.17156 1.5405545e-05 0.0003467295 7.8395549e-05 -0.00037890841 -198.17156 0 26100 -198.17156 -198.17156 2.7466772e-05 0.00011777384 0.00011653767 -0.00015191119 -198.17156 0 26200 -198.17156 -198.17156 2.8149116e-07 2.7778863e-07 2.9056687e-07 2.7611799e-07 -198.17156 0 26212 -198.17156 -198.17156 -4.302142e-09 -1.0774817e-07 1.8717802e-07 -9.2336277e-08 -198.17156 0 Loop time of 2.05965 on 1 procs for 125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561908 -198.171561908 -198.171561908 Force two-norm initial, final = 2.74953e-06 7.71228e-10 Force max component initial, final = 1.21597e-06 6.00679e-10 Final line search alpha, max atom move = 1 6.00679e-10 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8992 | 1.8992 | 1.8992 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026673 | 0.026673 | 0.026673 | 0.0 | 1.30 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Other | | 0.1334 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26212 -198.17156 -198.17156 1.4352056e-05 0.00035522866 7.3239103e-05 -0.0003854116 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26212 -198.17156 -198.17156 1.4352056e-05 0.00035522866 7.3239103e-05 -0.0003854116 -198.17156 0 26287 -198.17156 -198.17156 -1.5133495e-06 1.3394741e-06 -9.6470039e-07 -4.9148223e-06 -198.17156 0 Loop time of 1.2438 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561886 -198.171561886 -198.171561886 Force two-norm initial, final = 2.76849e-06 2.07612e-08 Force max component initial, final = 1.23684e-06 1.57723e-08 Final line search alpha, max atom move = 1 1.57723e-08 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037642 | 0.0037642 | 0.0037642 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016456 | 0.016456 | 0.016456 | 0.0 | 1.32 Other | | 0.09311 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26287 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26287 -198.17156 -198.17156 1.1795566e-05 0.00036529337 6.6747828e-05 -0.0003966545 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26287 -198.17156 -198.17156 1.1795566e-05 0.00036529337 6.6747828e-05 -0.0003966545 -198.17156 0 26300 -198.17156 -198.17156 3.8773751e-05 5.383674e-05 4.9519559e-05 1.2964953e-05 -198.17156 0 26365 -198.17156 -198.17156 -5.0605507e-08 -8.0490011e-08 -4.1401766e-08 -2.9924742e-08 -198.17156 0 Loop time of 1.29341 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561867 -198.171561867 -198.171561867 Force two-norm initial, final = 2.79513e-06 5.73274e-09 Force max component initial, final = 1.27292e-06 1.59732e-09 Final line search alpha, max atom move = 0.5 7.9866e-10 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02449 | 0.02449 | 0.02449 | 0.0 | 1.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Other | | 0.08952 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26365 -198.17156 -198.17156 1.2210873e-05 0.00037249091 6.2331708e-05 -0.00039819 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26365 -198.17156 -198.17156 1.2210873e-05 0.00037249091 6.2331708e-05 -0.00039819 -198.17156 0 26400 -198.17156 -198.17156 -8.7847609e-06 7.7863872e-06 6.7001137e-06 -4.0840784e-05 -198.17156 0 26500 -198.17156 -198.17156 2.8589987e-09 -1.4940671e-08 -1.7454403e-08 4.097207e-08 -198.17156 0 26600 -198.17156 -198.17156 -5.3372301e-10 -1.7757887e-09 -1.1558206e-09 1.3304403e-09 -198.17156 0 26630 -198.17156 -198.17156 8.3269988e-10 1.2314503e-11 2.110295e-09 3.7549016e-10 -198.17156 0 Loop time of 4.33217 on 1 procs for 265 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561851 -198.171561851 -198.171561851 Force two-norm initial, final = 2.80713e-06 7.32343e-12 Force max component initial, final = 1.27784e-06 6.77221e-12 Final line search alpha, max atom move = 1 6.77221e-12 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9672 | 3.9672 | 3.9672 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05406 | 0.05406 | 0.05406 | 0.0 | 1.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.01 Other | | 0.3103 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26630 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26630 -198.17156 -198.17156 1.1214883e-05 0.00038118897 5.703582e-05 -0.00040458014 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26630 -198.17156 -198.17156 1.1214883e-05 0.00038118897 5.703582e-05 -0.00040458014 -198.17156 0 26700 -198.17156 -198.17156 -2.0784458e-05 -2.3290836e-05 -1.81553e-05 -2.0907237e-05 -198.17156 0 26702 -198.17156 -198.17156 5.7541643e-07 7.3504523e-07 3.8461591e-07 6.0658816e-07 -198.17156 0 Loop time of 1.17864 on 1 procs for 72 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 = -198.171561837 -198.171561837 -198.171561837 Force two-norm initial, final = 2.82787e-06 2.02034e-08 Force max component initial, final = 1.29835e-06 4.62022e-09 Final line search alpha, max atom move = 0.5 2.31011e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 2.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Other | | 0.04784 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26702 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26702 -198.17156 -198.17156 1.074203e-05 0.00039054152 5.2078942e-05 -0.00041039437 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26702 -198.17156 -198.17156 1.074203e-05 0.00039054152 5.2078942e-05 -0.00041039437 -198.17156 0 26774 -198.17156 -198.17156 6.8352419e-07 8.8622308e-07 4.5604009e-07 7.0830939e-07 -198.17156 0 Loop time of 1.17766 on 1 procs for 72 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561826 -198.171561826 -198.171561826 Force two-norm initial, final = 2.84788e-06 1.13262e-08 Force max component initial, final = 1.31701e-06 3.11593e-09 Final line search alpha, max atom move = 0.5 1.55796e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044385 | 0.044385 | 0.044385 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Other | | 0.07221 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26774 -198.17156 -198.17156 9.8027013e-06 0.00039931024 4.6810884e-05 -0.00041671302 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26774 -198.17156 -198.17156 9.8027013e-06 0.00039931024 4.6810884e-05 -0.00041671302 -198.17156 0 26778 -198.17156 -198.17156 -0.002092629 -0.0029798859 -0.0005255887 -0.0027724125 -198.17156 0 Loop time of 0.0697029 on 1 procs for 4 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561818 -198.171561818 -198.171561818 Force two-norm initial, final = 2.86937e-06 1.31988e-05 Force max component initial, final = 1.33729e-06 9.56284e-06 Final line search alpha, max atom move = 0.5 4.78142e-06 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068861 | 0.068861 | 0.068861 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.01 Other | | 0.0006115 | | | 0.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 26778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26778 -198.17156 -198.17156 -6.0392668 -9.5411242 -2.3071153 -6.2695609 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26778 -198.17156 -198.17156 -6.0392668 -9.5411242 -2.3071153 -6.2695609 -198.17156 0 26800 -198.17157 -198.17157 0.33777351 1.0847455 -0.83515371 0.76372873 -198.17157 0 26900 -198.17157 -198.17157 -0.0074932633 0.031994921 0.0098111455 -0.064285856 -198.17157 0 27000 -198.17157 -198.17157 -0.0012816818 -0.020837189 -0.01897363 0.035965774 -198.17157 0 27100 -198.17157 -198.17157 0.00041143981 -0.0051547077 0.0031221862 0.0032668409 -198.17157 0 27169 -198.17157 -198.17157 0.00032583048 0.00063867028 0.0011630391 -0.00082421793 -198.17157 0 Loop time of 6.44692 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561904 -198.171566636 -198.171566636 Force two-norm initial, final = 0.0375038 6.87692e-06 Force max component initial, final = 0.0306187 3.73218e-06 Final line search alpha, max atom move = 1 3.73218e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0392 | 6.0392 | 6.0392 | 0.0 | 93.68 Neigh | 0.0049639 | 0.0049639 | 0.0049639 | 0.0 | 0.08 Comm | 0.16661 | 0.16661 | 0.16661 | 0.0 | 2.58 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.01 Other | | 0.2352 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27169 -198.17157 -198.17157 0.00046114818 0.00060741936 0.0012082603 -0.00043223511 -198.17157 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27169 -198.17157 -198.17157 0.00046114818 0.00060741936 0.0012082603 -0.00043223511 -198.17157 0 27200 -198.17157 -198.17157 0.0028144249 0.0016828436 0.0049071269 0.0018533043 -198.17157 0 27300 -198.17157 -198.17157 8.9836977e-07 -4.4158677e-07 1.3100045e-06 1.8266915e-06 -198.17157 0 27400 -198.17157 -198.17157 -2.3114671e-08 -9.6133562e-09 -1.337992e-08 -4.6350737e-08 -198.17157 0 27500 -198.17157 -198.17157 2.4742094e-09 2.1304883e-09 2.8898132e-09 2.4023268e-09 -198.17157 0 27546 -198.17157 -198.17157 -3.6657223e-11 -2.6818263e-12 6.3633104e-10 -7.4362089e-10 -198.17157 0 Loop time of 6.18726 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156647 -198.17156647 -198.17156647 Force two-norm initial, final = 6.68079e-06 5.13904e-12 Force max component initial, final = 3.87732e-06 2.38629e-12 Final line search alpha, max atom move = 1 2.38629e-12 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7024 | 5.7024 | 5.7024 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 3.20 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.01 Other | | 0.2859 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27546 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27546 -198.17157 -198.17157 0.00013505144 -2.9090482e-05 4.387966e-05 0.00039036515 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27546 -198.17157 -198.17157 0.00013505144 -2.9090482e-05 4.387966e-05 0.00039036515 -198.17157 0 27600 -198.17157 -198.17157 -2.8061007e-07 2.0216065e-07 6.8246578e-07 -1.7264566e-06 -198.17157 0 27689 -198.17157 -198.17157 -1.3223487e-08 -1.1083589e-08 -1.7903516e-08 -1.0683356e-08 -198.17157 0 Loop time of 2.35404 on 1 procs for 143 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171566305 -198.171566305 -198.171566305 Force two-norm initial, final = 1.65306e-06 8.15862e-11 Force max component initial, final = 1.25269e-06 5.74526e-11 Final line search alpha, max atom move = 1 5.74526e-11 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1532 | 2.1532 | 2.1532 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084608 | 0.084608 | 0.084608 | 0.0 | 3.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Other | | 0.1159 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 27689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27689 -198.17157 -198.17157 0.00013477336 -2.6946115e-05 4.2522523e-05 0.00038874366 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27689 -198.17157 -198.17157 0.00013477336 -2.6946115e-05 4.2522523e-05 0.00038874366 -198.17157 0 27700 -198.17157 -198.17157 -7.5203587e-05 -7.1003837e-05 -7.2634835e-05 -8.1972089e-05 -198.17157 0 27800 -198.17157 -198.17157 -5.4963837e-07 -8.3886077e-07 4.9089871e-07 -1.3009531e-06 -198.17157 0 27900 -198.17157 -198.17157 3.9681851e-07 5.2954508e-07 2.3995422e-07 4.2095624e-07 -198.17157 0 28000 -198.17157 -198.17157 -3.2863705e-08 -8.3680625e-08 6.9502769e-09 -2.1860766e-08 -198.17157 0 28007 -198.17157 -198.17157 -1.5974699e-08 -5.4231166e-09 -3.622711e-08 -6.27387e-09 -198.17157 0 Loop time of 5.21958 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156614 -198.17156614 -198.17156614 Force two-norm initial, final = 1.64835e-06 1.31648e-10 Force max component initial, final = 1.24748e-06 1.16253e-10 Final line search alpha, max atom move = 1 1.16253e-10 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7867 | 4.7867 | 4.7867 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 2.96 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.01 Other | | 0.2776 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28007 -198.17157 -198.17157 0.00013450571 -2.4785027e-05 4.1165621e-05 0.00038713654 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28007 -198.17157 -198.17157 0.00013450571 -2.4785027e-05 4.1165621e-05 0.00038713654 -198.17157 0 28100 -198.17157 -198.17157 -4.2297315e-07 -2.1401054e-06 3.1017366e-06 -2.2305507e-06 -198.17157 0 28200 -198.17157 -198.17157 1.3308848e-07 1.1306475e-06 -1.0202509e-06 2.8886881e-07 -198.17157 0 28300 -198.17157 -198.17157 6.3744208e-08 -1.1879709e-07 2.6801184e-07 4.2017873e-08 -198.17157 0 28384 -198.17157 -198.17157 -4.5687076e-07 -7.2598366e-07 -5.7591744e-07 -6.8711174e-08 -198.17157 0 Loop time of 6.17688 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565976 -198.171565976 -198.171565976 Force two-norm initial, final = 1.6437e-06 3.0023e-09 Force max component initial, final = 1.24233e-06 2.32969e-09 Final line search alpha, max atom move = 1 2.32969e-09 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6957 | 5.6957 | 5.6957 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21849 | 0.21849 | 0.21849 | 0.0 | 3.54 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.01 Other | | 0.2617 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28384 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28384 -198.17157 -198.17157 0.00013379989 -2.3350158e-05 3.9287358e-05 0.00038546247 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28384 -198.17157 -198.17157 0.00013379989 -2.3350158e-05 3.9287358e-05 0.00038546247 -198.17157 0 28400 -198.17157 -198.17157 0.00031761609 0.00036293058 0.00035013821 0.00023977948 -198.17157 0 28500 -198.17157 -198.17157 2.823677e-08 4.9494179e-09 6.0477979e-08 1.9282912e-08 -198.17157 0 28516 -198.17157 -198.17157 -1.9288773e-08 -5.8812899e-08 -9.5531986e-10 1.9018985e-09 -198.17157 0 Loop time of 2.16827 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565813 -198.171565813 -198.171565813 Force two-norm initial, final = 1.63891e-06 1.89425e-10 Force max component initial, final = 1.23695e-06 1.88731e-10 Final line search alpha, max atom move = 1 1.88731e-10 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067817 | 0.067817 | 0.067817 | 0.0 | 3.13 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Other | | 0.1223 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28516 -198.17157 -198.17157 0.00013397258 -2.0527542e-05 3.8523731e-05 0.00038392156 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28516 -198.17157 -198.17157 0.00013397258 -2.0527542e-05 3.8523731e-05 0.00038392156 -198.17157 0 28600 -198.17157 -198.17157 2.0486399e-09 1.8443609e-08 -1.6295704e-08 3.9980147e-09 -198.17157 0 28700 -198.17157 -198.17157 -6.3775029e-10 1.1371806e-09 -6.5503073e-10 -2.3954007e-09 -198.17157 0 28770 -198.17157 -198.17157 1.3666414e-09 1.303371e-09 1.7688709e-09 1.0276825e-09 -198.17157 0 Loop time of 4.16305 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156565 -198.17156565 -198.17156565 Force two-norm initial, final = 1.63458e-06 8.52094e-12 Force max component initial, final = 1.23201e-06 5.67633e-12 Final line search alpha, max atom move = 1 5.67633e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9028 | 3.9028 | 3.9028 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069972 | 0.069972 | 0.069972 | 0.0 | 1.68 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.01 Other | | 0.1897 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 28770 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28770 -198.17157 -198.17157 0.00013372834 -1.8311929e-05 3.7187836e-05 0.00038230912 -198.17157 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28770 -198.17157 -198.17157 0.00013372834 -1.8311929e-05 3.7187836e-05 0.00038230912 -198.17157 0 28800 -198.17157 -198.17157 1.5578678e-05 2.2679516e-05 8.0221809e-06 1.6034338e-05 -198.17157 0 28900 -198.17157 -198.17157 -3.5644721e-10 -2.0947959e-09 2.2907193e-09 -1.265265e-09 -198.17157 0 29000 -198.17157 -198.17157 8.0401513e-10 3.3887009e-10 1.0219829e-09 1.0511924e-09 -198.17157 0 29013 -198.17157 -198.17157 -9.8448098e-11 -2.2172667e-10 -5.9857164e-11 -1.3760457e-11 -198.17157 0 Loop time of 3.95508 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565488 -198.171565488 -198.171565488 Force two-norm initial, final = 1.63005e-06 1.58885e-12 Force max component initial, final = 1.22684e-06 7.11524e-13 Final line search alpha, max atom move = 1 7.11524e-13 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6688 | 3.6688 | 3.6688 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073167 | 0.073167 | 0.073167 | 0.0 | 1.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.01 Other | | 0.2125 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29013 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29013 -198.17157 -198.17157 0.00013346198 -1.6158082e-05 3.584747e-05 0.00038069655 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29013 -198.17157 -198.17157 0.00013346198 -1.6158082e-05 3.584747e-05 0.00038069655 -198.17157 0 29017 -198.17157 -198.17157 1.3929795e-07 -2.4429252e-05 2.7917845e-05 -3.0706991e-06 -198.17157 0 Loop time of 0.0901239 on 1 procs for 4 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565327 -198.171565327 -198.171565327 Force two-norm initial, final = 1.62558e-06 4.58008e-07 Force max component initial, final = 1.22166e-06 1.66967e-07 Final line search alpha, max atom move = 1 1.66967e-07 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068805 | 0.068805 | 0.068805 | 0.0 | 76.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 22.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.01 Other | | 0.0006597 | | | 0.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29017 -198.17157 -198.17157 0.00013333659 -3.8432235e-05 6.2427168e-05 0.00037601485 -198.17157 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29017 -198.17157 -198.17157 0.00013333659 -3.8432235e-05 6.2427168e-05 0.00037601485 -198.17157 0 29027 -198.17157 -198.17157 2.8710557e-05 2.6156439e-05 2.8087721e-05 3.1887512e-05 -198.17157 0 Loop time of 0.16395 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171565166 -198.171565166 -198.171565166 Force two-norm initial, final = 1.68403e-06 3.73583e-07 Force max component initial, final = 1.20664e-06 1.26155e-07 Final line search alpha, max atom move = 1 1.26155e-07 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14145 | 0.14145 | 0.14145 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Other | | 0.02196 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29027 -198.17157 -198.17157 0.00016164292 1.4309057e-05 6.1258333e-05 0.00040936138 -198.17157 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29027 -198.17157 -198.17157 0.00016164292 1.4309057e-05 6.1258333e-05 0.00040936138 -198.17157 0 29063 -198.17157 -198.17157 2.6015878e-07 1.2729548e-05 -1.356018e-05 1.6111085e-06 -198.17157 0 Loop time of 0.612156 on 1 procs for 36 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171565006 -198.171565006 -198.171565006 Force two-norm initial, final = 1.73876e-06 1.9201e-07 Force max component initial, final = 1.31365e-06 7.14149e-08 Final line search alpha, max atom move = 0.5 3.57074e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56389 | 0.56389 | 0.56389 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.02589 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29063 -198.17156 -198.17156 0.00013292758 3.0378269e-06 1.8271714e-05 0.00037747321 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29063 -198.17156 -198.17156 0.00013292758 3.0378269e-06 1.8271714e-05 0.00037747321 -198.17156 0 29100 -198.17156 -198.17156 5.1623205e-06 3.4814274e-05 3.4160014e-05 -5.3487326e-05 -198.17156 0 29133 -198.17156 -198.17156 1.8462853e-09 -6.3581843e-08 -7.1008203e-08 1.401289e-07 -198.17156 0 Loop time of 1.15384 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171564847 -198.171564847 -198.171564847 Force two-norm initial, final = 1.6271e-06 7.61423e-09 Force max component initial, final = 1.21132e-06 2.63231e-09 Final line search alpha, max atom move = 0.5 1.31615e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035219 | 0.0035219 | 0.0035219 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Other | | 0.09237 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29133 -198.17156 -198.17156 0.00013240434 -7.5996365e-06 3.0422185e-05 0.00037439046 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29133 -198.17156 -198.17156 0.00013240434 -7.5996365e-06 3.0422185e-05 0.00037439046 -198.17156 0 29200 -198.17156 -198.17156 6.0571581e-07 3.7597125e-06 3.3964824e-06 -5.3390475e-06 -198.17156 0 29257 -198.17156 -198.17156 -2.3328969e-08 -2.6037766e-08 -2.8662243e-08 -1.5286899e-08 -198.17156 0 Loop time of 2.02515 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171564689 -198.171564689 -198.171564689 Force two-norm initial, final = 1.60785e-06 1.39583e-10 Force max component initial, final = 1.20142e-06 9.19775e-11 Final line search alpha, max atom move = 1 9.19775e-11 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 1.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Other | | 0.1089 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29257 -198.17156 -198.17156 0.00013211424 -5.4066707e-06 2.9125923e-05 0.00037262348 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29257 -198.17156 -198.17156 0.00013211424 -5.4066707e-06 2.9125923e-05 0.00037262348 -198.17156 0 29300 -198.17156 -198.17156 -1.6119918e-07 -1.4645957e-05 -2.86896e-07 1.4449255e-05 -198.17156 0 29343 -198.17156 -198.17156 2.4172363e-08 3.0036947e-08 1.794351e-08 2.4536633e-08 -198.17156 0 Loop time of 1.41071 on 1 procs for 86 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171564531 -198.171564531 -198.171564531 Force two-norm initial, final = 1.6039e-06 2.19561e-10 Force max component initial, final = 1.19575e-06 9.6389e-11 Final line search alpha, max atom move = 1 9.6389e-11 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 3.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Other | | 0.09455 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29343 -198.17156 -198.17156 0.00013189686 -3.1951603e-06 2.7833948e-05 0.0003710518 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29343 -198.17156 -198.17156 0.00013189686 -3.1951603e-06 2.7833948e-05 0.0003710518 -198.17156 0 29400 -198.17156 -198.17156 -9.2845782e-05 -9.3397989e-05 -5.1712373e-05 -0.00013342699 -198.17156 0 29500 -198.17156 -198.17156 -2.0304737e-06 1.2668254e-06 7.382872e-08 -7.4320753e-06 -198.17156 0 29600 -198.17156 -198.17156 1.2094633e-07 6.4347529e-07 2.2941663e-07 -5.1005292e-07 -198.17156 0 29700 -198.17156 -198.17156 2.0942416e-10 -1.6432873e-08 -1.1706576e-08 2.8767721e-08 -198.17156 0 29800 -198.17156 -198.17156 4.6506244e-09 -5.7931036e-09 8.0478369e-09 1.169714e-08 -198.17156 0 29900 -198.17156 -198.17156 6.2266602e-10 5.1255021e-10 2.5721693e-10 1.0982309e-09 -198.17156 0 29905 -198.17156 -198.17156 1.4037231e-09 1.8964679e-09 1.617404e-09 6.9729742e-10 -198.17156 0 Loop time of 9.43573 on 1 procs for 562 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 = -198.171564374 -198.171564374 -198.171564374 Force two-norm initial, final = 1.59982e-06 8.7083e-12 Force max component initial, final = 1.19071e-06 6.08579e-12 Final line search alpha, max atom move = 1 6.08579e-12 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6526 | 8.6526 | 8.6526 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28035 | 0.28035 | 0.28035 | 0.0 | 2.97 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.01 Other | | 0.5014 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 29905 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29905 -198.17156 -198.17156 0.00013160921 -1.0678037e-06 2.647904e-05 0.00036941638 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29905 -198.17156 -198.17156 0.00013160921 -1.0678037e-06 2.647904e-05 0.00036941638 -198.17156 0 30000 -198.17156 -198.17156 0.00010438295 8.5363392e-05 0.00013452481 9.3260645e-05 -198.17156 0 30100 -198.17156 -198.17156 1.5571317e-06 6.0394244e-07 1.3777775e-07 3.9296749e-06 -198.17156 0 30200 -198.17156 -198.17156 -2.4148423e-06 -4.7106437e-06 -4.6845705e-06 2.1506873e-06 -198.17156 0 30300 -198.17156 -198.17156 8.5689279e-08 1.0667162e-07 8.3154998e-08 6.724122e-08 -198.17156 0 30339 -198.17156 -198.17156 2.6597687e-09 -3.1155231e-08 1.6387453e-08 2.2747084e-08 -198.17156 0 Loop time of 7.10761 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171564217 -198.171564217 -198.171564217 Force two-norm initial, final = 1.59561e-06 1.40836e-10 Force max component initial, final = 1.18546e-06 9.99776e-11 Final line search alpha, max atom move = 1 9.99776e-11 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6638 | 6.6638 | 6.6638 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 1.45 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021292 | 0.021292 | 0.021292 | 0.0 | 0.30 Other | | 0.3192 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30339 -198.17156 -198.17156 0.00013134554 1.054529e-06 2.5155222e-05 0.00036782687 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30339 -198.17156 -198.17156 0.00013134554 1.054529e-06 2.5155222e-05 0.00036782687 -198.17156 0 30400 -198.17156 -198.17156 9.4316747e-07 1.0849581e-05 -1.482852e-05 6.8084414e-06 -198.17156 0 30490 -198.17156 -198.17156 2.4668622e-08 2.7846307e-08 3.2246813e-08 1.3912746e-08 -198.17156 0 Loop time of 2.4685 on 1 procs for 151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171564061 -198.171564061 -198.171564061 Force two-norm initial, final = 1.59158e-06 1.43989e-10 Force max component initial, final = 1.18036e-06 1.0348e-10 Final line search alpha, max atom move = 1 1.0348e-10 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 1.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.1778 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30490 -198.17156 -198.17156 0.00013110266 3.268922e-06 2.3832522e-05 0.00036620653 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30490 -198.17156 -198.17156 0.00013110266 3.268922e-06 2.3832522e-05 0.00036620653 -198.17156 0 30500 -198.17156 -198.17156 1.700909e-06 -6.8493953e-06 7.4964291e-06 4.4556932e-06 -198.17156 0 30600 -198.17156 -198.17156 -2.7723399e-09 -3.5118689e-09 -3.4036815e-09 -1.4014692e-09 -198.17156 0 30669 -198.17156 -198.17156 -1.2554167e-08 -1.7847235e-08 5.5414885e-09 -2.5356754e-08 -198.17156 0 Loop time of 2.93483 on 1 procs for 179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171563906 -198.171563906 -198.171563906 Force two-norm initial, final = 1.58752e-06 1.01632e-10 Force max component initial, final = 1.17516e-06 8.13702e-11 Final line search alpha, max atom move = 1 8.13702e-11 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7023 | 2.7023 | 2.7023 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 1.00 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Other | | 0.2027 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30669 -198.17156 -198.17156 0.00013080052 5.3787023e-06 2.2467213e-05 0.00036455565 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30669 -198.17156 -198.17156 0.00013080052 5.3787023e-06 2.2467213e-05 0.00036455565 -198.17156 0 30700 -198.17156 -198.17156 8.6393792e-06 -0.00011421247 0.00013132514 8.8054646e-06 -198.17156 0 30705 -198.17156 -198.17156 -3.9061107e-06 -3.8352927e-06 -3.9168357e-06 -3.9662036e-06 -198.17156 0 Loop time of 0.586418 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171563752 -198.171563752 -198.171563752 Force two-norm initial, final = 1.58343e-06 4.05621e-08 Force max component initial, final = 1.16986e-06 1.33187e-08 Final line search alpha, max atom move = 0.5 6.65935e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55854 | 0.55854 | 0.55854 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Other | | 0.0259 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30705 -198.17156 -198.17156 0.0001266421 3.7166664e-06 1.7206292e-05 0.00035900334 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30705 -198.17156 -198.17156 0.0001266421 3.7166664e-06 1.7206292e-05 0.00035900334 -198.17156 0 30800 -198.17156 -198.17156 2.2464394e-09 -3.2804221e-08 -2.3251443e-08 6.2794982e-08 -198.17156 0 30900 -198.17156 -198.17156 -5.3312572e-09 -1.1523686e-08 -4.3887624e-09 -8.1323261e-11 -198.17156 0 30959 -198.17156 -198.17156 3.4861819e-10 3.050371e-10 -1.8338473e-10 9.242022e-10 -198.17156 0 Loop time of 4.17498 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171563598 -198.171563598 -198.171563598 Force two-norm initial, final = 1.56994e-06 3.64229e-12 Force max component initial, final = 1.15205e-06 2.96578e-12 Final line search alpha, max atom move = 1 2.96578e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8738 | 3.8738 | 3.8738 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 0.70 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.016772 | 0.016772 | 0.016772 | 0.0 | 0.40 Other | | 0.2553 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30959 -198.17156 -198.17156 0.0001302836 9.707699e-06 1.9784261e-05 0.00036135884 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30959 -198.17156 -198.17156 0.0001302836 9.707699e-06 1.9784261e-05 0.00036135884 -198.17156 0 30984 -198.17156 -198.17156 -2.3821086e-06 -1.4306945e-05 9.7521109e-06 -2.5914914e-06 -198.17156 0 Loop time of 0.42105 on 1 procs for 25 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171563445 -198.171563445 -198.171563445 Force two-norm initial, final = 1.57565e-06 1.01637e-07 Force max component initial, final = 1.15961e-06 4.59112e-08 Final line search alpha, max atom move = 1 4.59112e-08 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 5.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Other | | 0.003949 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 30984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30984 -198.17156 -198.17156 0.0001276363 -2.4441542e-06 2.8198099e-05 0.00035715495 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30984 -198.17156 -198.17156 0.0001276363 -2.4441542e-06 2.8198099e-05 0.00035715495 -198.17156 0 31000 -198.17156 -198.17156 0.00011438849 0.00012367223 0.00010730702 0.0001121862 -198.17156 0 31100 -198.17156 -198.17156 -2.317058e-08 -5.2139335e-08 -1.2674588e-08 -4.6978168e-09 -198.17156 0 31123 -198.17156 -198.17156 -1.8155435e-07 -6.199278e-08 -3.2789048e-07 -1.5477979e-07 -198.17156 0 Loop time of 2.27959 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171563293 -198.171563293 -198.171563293 Force two-norm initial, final = 1.56909e-06 1.21789e-09 Force max component initial, final = 1.14612e-06 1.05221e-09 Final line search alpha, max atom move = 1 1.05221e-09 Iterations, force evaluations = 139 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0515 | 2.0515 | 2.0515 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067927 | 0.067927 | 0.067927 | 0.0 | 2.98 Output | 0.020426 | 0.020426 | 0.020426 | 0.0 | 0.90 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Other | | 0.1394 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31123 -198.17156 -198.17156 0.00012957192 1.3956315e-05 1.6779431e-05 0.00035798002 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31123 -198.17156 -198.17156 0.00012957192 1.3956315e-05 1.6779431e-05 0.00035798002 -198.17156 0 31159 -198.17156 -198.17156 2.5334571e-08 -1.1260923e-06 9.4537581e-07 2.5672022e-07 -198.17156 0 Loop time of 0.586098 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171563141 -198.171563141 -198.171563141 Force two-norm initial, final = 1.5676e-06 3.46232e-08 Force max component initial, final = 1.14876e-06 1.34871e-08 Final line search alpha, max atom move = 0.5 6.74356e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53791 | 0.53791 | 0.53791 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Other | | 0.04627 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31159 -198.17156 -198.17156 0.00012951394 1.5047571e-05 1.6714156e-05 0.0003567801 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31159 -198.17156 -198.17156 0.00012951394 1.5047571e-05 1.6714156e-05 0.0003567801 -198.17156 0 31200 -198.17156 -198.17156 -1.3735175e-05 -0.0004018422 0.00026576213 9.4874545e-05 -198.17156 0 31300 -198.17156 -198.17156 3.2915815e-10 -2.1376472e-09 3.475626e-09 -3.5050436e-10 -198.17156 0 31400 -198.17156 -198.17156 3.8826351e-09 5.7460703e-09 1.7332294e-09 4.1686057e-09 -198.17156 0 31416 -198.17156 -198.17156 -1.8084803e-09 -2.6845739e-09 -5.4260966e-09 2.6852297e-09 -198.17156 0 Loop time of 4.20638 on 1 procs for 257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156299 -198.17156299 -198.17156299 Force two-norm initial, final = 1.56528e-06 2.39929e-11 Force max component initial, final = 1.14491e-06 1.74124e-11 Final line search alpha, max atom move = 1 1.74124e-11 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9172 | 3.9172 | 3.9172 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074101 | 0.074101 | 0.074101 | 0.0 | 1.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.01 Other | | 0.2144 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31416 -198.17156 -198.17156 0.00012922186 1.8326517e-05 1.4424739e-05 0.00035491434 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31416 -198.17156 -198.17156 0.00012922186 1.8326517e-05 1.4424739e-05 0.00035491434 -198.17156 0 31500 -198.17156 -198.17156 2.3561286e-08 5.7660598e-08 4.9493902e-08 -3.6470642e-08 -198.17156 0 31511 -198.17156 -198.17156 -2.239672e-11 -6.8394668e-09 7.4119643e-09 -6.3968757e-10 -198.17156 0 Loop time of 1.57 on 1 procs for 95 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 = -198.17156284 -198.17156284 -198.17156284 Force two-norm initial, final = 1.56059e-06 4.79534e-11 Force max component initial, final = 1.13892e-06 2.37851e-11 Final line search alpha, max atom move = 1 2.37851e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048923 | 0.0048923 | 0.0048923 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Other | | 0.1003 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31511 -198.17156 -198.17156 0.00012895875 2.0477741e-05 1.3098997e-05 0.0003532995 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31511 -198.17156 -198.17156 0.00012895875 2.0477741e-05 1.3098997e-05 0.0003532995 -198.17156 0 31551 -198.17156 -198.17156 2.8990064e-05 4.5333565e-05 4.6009376e-05 -4.372748e-06 -198.17156 0 Loop time of 0.659045 on 1 procs for 40 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156269 -198.17156269 -198.17156269 Force two-norm initial, final = 1.55695e-06 2.4147e-07 Force max component initial, final = 1.13374e-06 1.47645e-07 Final line search alpha, max atom move = 1 1.47645e-07 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5488 | 0.5488 | 0.5488 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Other | | 0.08773 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31551 -198.17156 -198.17156 0.00015768396 6.7973598e-05 5.7762366e-05 0.00034731591 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31551 -198.17156 -198.17156 0.00015768396 6.7973598e-05 5.7762366e-05 0.00034731591 -198.17156 0 31600 -198.17156 -198.17156 5.8160468e-05 -8.4000567e-06 0.00013378614 4.9095318e-05 -198.17156 0 31654 -198.17156 -198.17156 1.5591087e-06 -1.1624212e-06 4.8623518e-06 9.7739544e-07 -198.17156 0 Loop time of 1.68861 on 1 procs for 103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562541 -198.171562541 -198.171562541 Force two-norm initial, final = 1.56873e-06 3.02981e-08 Force max component initial, final = 1.11454e-06 1.56034e-08 Final line search alpha, max atom move = 1 1.56034e-08 Iterations, force evaluations = 103 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5084 | 1.5084 | 1.5084 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046051 | 0.046051 | 0.046051 | 0.0 | 2.73 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.020531 | 0.020531 | 0.020531 | 0.0 | 1.22 Other | | 0.1136 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31654 -198.17156 -198.17156 0.00012998807 2.3633065e-05 1.5276742e-05 0.00035105442 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31654 -198.17156 -198.17156 0.00012998807 2.3633065e-05 1.5276742e-05 0.00035105442 -198.17156 0 31690 -198.17156 -198.17156 -1.0094138e-08 -4.1514049e-07 3.6231035e-07 2.254773e-08 -198.17156 0 Loop time of 0.586078 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562393 -198.171562393 -198.171562393 Force two-norm initial, final = 1.55308e-06 1.88775e-08 Force max component initial, final = 1.12654e-06 6.96706e-09 Final line search alpha, max atom move = 0.5 3.48353e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53789 | 0.53789 | 0.53789 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022162 | 0.022162 | 0.022162 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Other | | 0.02595 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31690 -198.17156 -198.17156 0.00012815402 2.6535734e-05 9.43817e-06 0.00034848816 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31690 -198.17156 -198.17156 0.00012815402 2.6535734e-05 9.43817e-06 0.00034848816 -198.17156 0 31693 -198.17156 -198.17156 -8.027103e-06 -0.00051545867 0.0004729634 1.8413956e-05 -198.17156 0 Loop time of 0.070812 on 1 procs for 3 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562245 -198.171562245 -198.171562245 Force two-norm initial, final = 1.54657e-06 2.28708e-06 Force max component initial, final = 1.1183e-06 1.65411e-06 Final line search alpha, max atom move = 1 1.65411e-06 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049732 | 0.049732 | 0.049732 | 0.0 | 70.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.01 Other | | 0.02089 | | | 29.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31693 -198.17156 -198.17156 0.00011987224 -0.00048635296 0.00048070109 0.00036526858 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31693 -198.17156 -198.17156 0.00011987224 -0.00048635296 0.00048070109 0.00036526858 -198.17156 0 31700 -198.17156 -198.17156 -9.6440069e-05 -0.00060731686 -0.00011377594 0.00043177259 -198.17156 0 31711 -198.17156 -198.17156 7.469342e-07 -1.7680505e-05 2.2639669e-05 -2.7183614e-06 -198.17156 0 Loop time of 0.303941 on 1 procs for 18 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562098 -198.171562098 -198.171562098 Force two-norm initial, final = 2.75076e-06 2.486e-07 Force max component initial, final = 1.56071e-06 8.4275e-08 Final line search alpha, max atom move = 1 8.4275e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28379 | 0.28379 | 0.28379 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Other | | 0.01913 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31711 -198.17156 -198.17156 0.00012838129 1.3580959e-05 2.9038552e-05 0.00034252435 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31711 -198.17156 -198.17156 0.00012838129 1.3580959e-05 2.9038552e-05 0.00034252435 -198.17156 0 31747 -198.17156 -198.17156 -2.2713813e-07 -3.8927434e-08 -1.1014901e-07 -5.3233793e-07 -198.17156 0 Loop time of 0.606481 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561952 -198.171561952 -198.171561952 Force two-norm initial, final = 1.55038e-06 1.82707e-07 Force max component initial, final = 1.09917e-06 6.73509e-08 Final line search alpha, max atom move = 0.5 3.36754e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56231 | 0.56231 | 0.56231 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Other | | 0.02188 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 31747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31747 -198.17156 -198.17156 0.0001271423 3.3378156e-05 4.9500499e-06 0.00034309871 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31747 -198.17156 -198.17156 0.0001271423 3.3378156e-05 4.9500499e-06 0.00034309871 -198.17156 0 31800 -198.17156 -198.17156 1.4779267e-05 1.9867993e-05 -2.4495564e-05 4.8965372e-05 -198.17156 0 31900 -198.17156 -198.17156 -2.0940019e-05 -2.7921288e-05 -3.9422687e-06 -3.09565e-05 -198.17156 0 32000 -198.17156 -198.17156 1.7543192e-06 -2.0470222e-05 -4.0551647e-06 2.9788345e-05 -198.17156 0 32100 -198.17156 -198.17156 -2.4567542e-06 7.2440226e-05 -4.040083e-05 -3.9409659e-05 -198.17156 0 32171 -198.17156 -198.17156 1.0896765e-09 -3.3306536e-10 -1.3543e-08 1.7145095e-08 -198.17156 0 Loop time of 6.94717 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561806 -198.171561806 -198.171561806 Force two-norm initial, final = 1.54783e-06 1.50426e-09 Force max component initial, final = 1.10101e-06 3.378e-10 Final line search alpha, max atom move = 0.5 1.689e-10 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3746 | 6.3746 | 6.3746 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082692 | 0.082692 | 0.082692 | 0.0 | 1.19 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.01 Other | | 0.4888 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32171 -198.17156 -198.17156 0.00012710557 3.5572309e-05 3.7079177e-06 0.00034203648 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32171 -198.17156 -198.17156 0.00012710557 3.5572309e-05 3.7079177e-06 0.00034203648 -198.17156 0 32200 -198.17156 -198.17156 1.5009118e-05 0.00018546631 -0.00016177999 2.1341026e-05 -198.17156 0 32208 -198.17156 -198.17156 1.7720993e-07 -5.9916255e-07 8.890513e-07 2.4174104e-07 -198.17156 0 Loop time of 0.629896 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561661 -198.171561661 -198.171561661 Force two-norm initial, final = 1.533e-06 3.40418e-08 Force max component initial, final = 1.0976e-06 1.33201e-08 Final line search alpha, max atom move = 0.5 6.66003e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5652 | 0.5652 | 0.5652 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.89 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Other | | 0.04635 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32208 -198.17156 -198.17156 0.00012701682 3.7128876e-05 3.2719858e-06 0.00034064961 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32208 -198.17156 -198.17156 0.00012701682 3.7128876e-05 3.2719858e-06 0.00034064961 -198.17156 0 32300 -198.17156 -198.17156 -1.050225e-09 1.5418283e-09 4.9858625e-11 -4.7423619e-09 -198.17156 0 32313 -198.17156 -198.17156 2.7962187e-08 2.1074189e-08 4.8844861e-08 1.396751e-08 -198.17156 0 Loop time of 1.71454 on 1 procs for 105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561517 -198.171561517 -198.171561517 Force two-norm initial, final = 1.53064e-06 1.97536e-10 Force max component initial, final = 1.09315e-06 1.56744e-10 Final line search alpha, max atom move = 1 1.56744e-10 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5787 | 1.5787 | 1.5787 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041902 | 0.041902 | 0.041902 | 0.0 | 2.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Other | | 0.09364 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32313 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32313 -198.17156 -198.17156 0.00012660267 3.9904645e-05 1.0931851e-06 0.00033881019 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32313 -198.17156 -198.17156 0.00012660267 3.9904645e-05 1.0931851e-06 0.00033881019 -198.17156 0 32327 -198.17156 -198.17156 -3.7924644e-07 8.1604652e-05 -8.0237842e-05 -2.50455e-06 -198.17156 0 Loop time of 0.235804 on 1 procs for 14 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561374 -198.171561374 -198.171561374 Force two-norm initial, final = 1.52665e-06 3.97436e-07 Force max component initial, final = 1.08725e-06 2.6187e-07 Final line search alpha, max atom move = 1 2.6187e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21246 | 0.21246 | 0.21246 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 8.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Other | | 0.002235 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32327 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32327 -198.17156 -198.17156 0.00012593059 0.00012364346 -8.0531983e-05 0.0003346803 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32327 -198.17156 -198.17156 0.00012593059 0.00012364346 -8.0531983e-05 0.0003346803 -198.17156 0 32372 -198.17156 -198.17156 8.4319331e-08 -5.0889205e-07 3.8683085e-07 3.7501919e-07 -198.17156 0 Loop time of 0.753886 on 1 procs for 45 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561231 -198.171561231 -198.171561231 Force two-norm initial, final = 1.59152e-06 5.69218e-08 Force max component initial, final = 1.07399e-06 1.91792e-08 Final line search alpha, max atom move = 1 1.91792e-08 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70384 | 0.70384 | 0.70384 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022945 | 0.0022945 | 0.0022945 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Other | | 0.04765 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32372 -198.17156 -198.17156 0.00012612921 4.3685458e-05 -1.2459907e-06 0.00033594816 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32372 -198.17156 -198.17156 0.00012612921 4.3685458e-05 -1.2459907e-06 0.00033594816 -198.17156 0 32400 -198.17156 -198.17156 4.363189e-07 -1.490472e-05 -1.5977835e-05 3.2191511e-05 -198.17156 0 32408 -198.17156 -198.17156 -3.2641688e-08 -8.785522e-07 7.8667611e-07 -6.0489767e-09 -198.17156 0 Loop time of 0.586177 on 1 procs for 36 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561089 -198.171561089 -198.171561089 Force two-norm initial, final = 1.52311e-06 4.08063e-08 Force max component initial, final = 1.07806e-06 1.57971e-08 Final line search alpha, max atom move = 0.5 7.89853e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51752 | 0.51752 | 0.51752 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Other | | 0.06669 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32408 -198.17156 -198.17156 0.00012574738 4.5471223e-05 -2.1846955e-06 0.0003339556 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32408 -198.17156 -198.17156 0.00012574738 4.5471223e-05 -2.1846955e-06 0.0003339556 -198.17156 0 32500 -198.17156 -198.17156 -4.6268155e-09 -6.8736633e-08 -4.5358331e-08 1.0021452e-07 -198.17156 0 32549 -198.17156 -198.17156 6.5613092e-09 1.6228157e-08 -9.3568603e-10 4.3914567e-09 -198.17156 0 Loop time of 2.30325 on 1 procs for 141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171560947 -198.171560947 -198.171560947 Force two-norm initial, final = 1.51784e-06 5.99028e-11 Force max component initial, final = 1.07167e-06 5.20764e-11 Final line search alpha, max atom move = 1 5.20764e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1395 | 2.1395 | 2.1395 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02746 | 0.02746 | 0.02746 | 0.0 | 1.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Other | | 0.1359 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32549 -198.17156 -198.17156 0.00012552167 4.852149e-05 -4.3109345e-06 0.00033235446 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32549 -198.17156 -198.17156 0.00012552167 4.852149e-05 -4.3109345e-06 0.00033235446 -198.17156 0 32586 -198.17156 -198.17156 1.1096154e-07 -9.0135884e-07 3.1274769e-07 9.2149577e-07 -198.17156 0 Loop time of 0.609005 on 1 procs for 37 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171560806 -198.171560806 -198.171560806 Force two-norm initial, final = 1.51457e-06 3.44008e-08 Force max component initial, final = 1.06653e-06 1.33059e-08 Final line search alpha, max atom move = 0.5 6.65297e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58101 | 0.58101 | 0.58101 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Other | | 0.02603 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32586 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32586 -198.17156 -198.17156 0.00012536118 4.9759222e-05 -5.3357543e-06 0.00033166006 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32586 -198.17156 -198.17156 0.00012536118 4.9759222e-05 -5.3357543e-06 0.00033166006 -198.17156 0 32600 -198.17156 -198.17156 -2.2016196e-07 4.9263471e-05 -4.8394132e-05 -1.5298257e-06 -198.17156 0 32623 -198.17156 -198.17156 2.7871459e-05 2.7630145e-05 2.8377547e-05 2.7606686e-05 -198.17156 0 Loop time of 0.613622 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171560666 -198.171560666 -198.171560666 Force two-norm initial, final = 1.51381e-06 1.70516e-07 Force max component initial, final = 1.0643e-06 9.10639e-08 Final line search alpha, max atom move = 0.5 4.5532e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56513 | 0.56513 | 0.56513 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Other | | 0.04645 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32623 -198.17156 -198.17156 0.00015285679 8.0446201e-05 2.1390436e-05 0.00035673374 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32623 -198.17156 -198.17156 0.00015285679 8.0446201e-05 2.1390436e-05 0.00035673374 -198.17156 0 32660 -198.17156 -198.17156 1.7982018e-07 -1.7104186e-05 1.8242526e-05 -5.9887924e-07 -198.17156 0 Loop time of 0.613526 on 1 procs for 37 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171560527 -198.171560527 -198.171560527 Force two-norm initial, final = 1.58573e-06 1.07535e-07 Force max component initial, final = 1.14476e-06 5.85405e-08 Final line search alpha, max atom move = 0.5 2.92703e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56503 | 0.56503 | 0.56503 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Other | | 0.04653 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 32660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32660 -198.17156 -198.17156 0.00012490021 3.7867359e-05 9.9167421e-06 0.00032691654 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32660 -198.17156 -198.17156 0.00012490021 3.7867359e-05 9.9167421e-06 0.00032691654 -198.17156 0 32700 -198.17156 -198.17156 5.6574143e-05 -5.0471238e-06 7.7762185e-05 9.7007368e-05 -198.17156 0 32800 -198.17156 -198.17156 7.6174786e-09 8.8985493e-09 8.0007448e-09 5.9531416e-09 -198.17156 0 32900 -198.17156 -198.17156 -1.5110625e-09 -9.2358555e-10 -3.3370227e-09 -2.725793e-10 -198.17156 0 33000 -198.17156 -198.17156 -2.7398938e-09 -2.8296567e-09 -3.5013359e-09 -1.8886887e-09 -198.17156 0 33031 -198.17156 -198.17156 -1.2523098e-09 -2.0272073e-09 -1.182406e-09 -5.4731619e-10 -198.17156 0 Loop time of 6.07583 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171560388 -198.171560388 -198.171560388 Force two-norm initial, final = 1.49792e-06 7.88338e-12 Force max component initial, final = 1.04908e-06 6.50534e-12 Final line search alpha, max atom move = 1 6.50534e-12 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5674 | 5.5674 | 5.5674 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15687 | 0.15687 | 0.15687 | 0.0 | 2.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.3506 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33031 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33031 -198.17156 -198.17156 0.00012445426 5.7124937e-05 -9.6655272e-06 0.00032590336 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33031 -198.17156 -198.17156 0.00012445426 5.7124937e-05 -9.6655272e-06 0.00032590336 -198.17156 0 33100 -198.17156 -198.17156 3.9158431e-05 2.07455e-05 2.3040851e-05 7.3688943e-05 -198.17156 0 33200 -198.17156 -198.17156 -4.8914097e-09 -2.8588828e-08 1.1308609e-08 2.6059897e-09 -198.17156 0 33300 -198.17156 -198.17156 -8.7056183e-10 -2.7164255e-09 9.3299503e-11 1.1440454e-11 -198.17156 0 33400 -198.17156 -198.17156 1.3452573e-09 1.3467089e-09 1.5922693e-09 1.0967938e-09 -198.17156 0 33409 -198.17156 -198.17156 3.692415e-10 8.2217825e-10 1.6140805e-10 1.2413819e-10 -198.17156 0 Loop time of 6.20158 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156025 -198.17156025 -198.17156025 Force two-norm initial, final = 1.5034e-06 2.86035e-12 Force max component initial, final = 1.04583e-06 2.63838e-12 Final line search alpha, max atom move = 1 2.63838e-12 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7566 | 5.7566 | 5.7566 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080323 | 0.080323 | 0.080323 | 0.0 | 1.30 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.01 Other | | 0.3636 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33409 -198.17156 -198.17156 0.00012419099 5.9283211e-05 -1.1002728e-05 0.00032429247 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33409 -198.17156 -198.17156 0.00012419099 5.9283211e-05 -1.1002728e-05 0.00032429247 -198.17156 0 33500 -198.17156 -198.17156 2.5512135e-07 1.7528613e-06 -2.7023268e-06 1.7148295e-06 -198.17156 0 33600 -198.17156 -198.17156 4.3141443e-08 1.454137e-08 2.2629079e-08 9.2253879e-08 -198.17156 0 33700 -198.17156 -198.17156 -9.0056239e-09 -1.1097071e-08 -2.158936e-09 -1.3760865e-08 -198.17156 0 33713 -198.17156 -198.17156 -2.5213174e-09 -2.7182032e-08 1.377833e-08 5.8397498e-09 -198.17156 0 Loop time of 4.97115 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171560112 -198.171560112 -198.171560112 Force two-norm initial, final = 1.50076e-06 1.01055e-10 Force max component initial, final = 1.04066e-06 8.72275e-11 Final line search alpha, max atom move = 1 8.72275e-11 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4924 | 4.4924 | 4.4924 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 2.68 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.3448 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33713 -198.17156 -198.17156 0.0001239232 6.1410682e-05 -1.2327711e-05 0.00032268662 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33713 -198.17156 -198.17156 0.0001239232 6.1410682e-05 -1.2327711e-05 0.00032268662 -198.17156 0 33750 -198.17156 -198.17156 1.1326514e-05 1.1116517e-05 1.1627027e-05 1.1235999e-05 -198.17156 0 Loop time of 0.613414 on 1 procs for 37 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171559976 -198.171559976 -198.171559976 Force two-norm initial, final = 1.49818e-06 7.16082e-08 Force max component initial, final = 1.03551e-06 3.73113e-08 Final line search alpha, max atom move = 0.5 1.86556e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54476 | 0.54476 | 0.54476 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Other | | 0.04635 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33750 -198.17156 -198.17156 0.00013498736 7.4709679e-05 -2.0530036e-06 0.00033230539 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33750 -198.17156 -198.17156 0.00013498736 7.4709679e-05 -2.0530036e-06 0.00033230539 -198.17156 0 33800 -198.17156 -198.17156 -2.494431e-07 8.2963047e-06 5.8184248e-06 -1.4863059e-05 -198.17156 0 33895 -198.17156 -198.17156 6.4572573e-09 -1.1935396e-09 -4.1393275e-09 2.4704639e-08 -198.17156 0 Loop time of 2.37599 on 1 procs for 145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559839 -198.171559839 -198.171559839 Force two-norm initial, final = 1.52572e-06 1.00909e-10 Force max component initial, final = 1.06637e-06 7.92775e-11 Final line search alpha, max atom move = 1 7.92775e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2035 | 2.2035 | 2.2035 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048115 | 0.048115 | 0.048115 | 0.0 | 2.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Other | | 0.124 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 33895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33895 -198.17156 -198.17156 0.0001234024 6.5747507e-05 -1.502278e-05 0.00031948246 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33895 -198.17156 -198.17156 0.0001234024 6.5747507e-05 -1.502278e-05 0.00031948246 -198.17156 0 33900 -198.17156 -198.17156 -3.5060477e-06 -7.818463e-06 -1.0298402e-05 7.5987223e-06 -198.17156 0 34000 -198.17156 -198.17156 -2.114104e-08 -5.735332e-09 -1.5197101e-08 -4.2490686e-08 -198.17156 0 34096 -198.17156 -198.17156 5.0051633e-09 3.8305461e-09 9.2768222e-10 1.0257262e-08 -198.17156 0 Loop time of 3.30893 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559704 -198.171559704 -198.171559704 Force two-norm initial, final = 1.49323e-06 3.79714e-11 Force max component initial, final = 1.02522e-06 3.29157e-11 Final line search alpha, max atom move = 1 3.29157e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0558 | 3.0558 | 3.0558 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087398 | 0.087398 | 0.087398 | 0.0 | 2.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.01 Other | | 0.1652 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34096 -198.17156 -198.17156 0.00012313603 6.7907918e-05 -1.6356299e-05 0.00031785646 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34096 -198.17156 -198.17156 0.00012313603 6.7907918e-05 -1.6356299e-05 0.00031785646 -198.17156 0 34100 -198.17156 -198.17156 1.336525e-07 7.9275934e-06 -6.2475623e-06 -1.2790736e-06 -198.17156 0 34132 -198.17156 -198.17156 -1.341699e-07 -2.7700889e-06 2.5633052e-06 -1.9572597e-07 -198.17156 0 Loop time of 0.590089 on 1 procs for 36 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171559569 -198.171559569 -198.171559569 Force two-norm initial, final = 1.4908e-06 3.62019e-08 Force max component initial, final = 1.02001e-06 1.32597e-08 Final line search alpha, max atom move = 0.5 6.62983e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52564 | 0.52564 | 0.52564 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022158 | 0.022158 | 0.022158 | 0.0 | 3.76 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Other | | 0.04217 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34132 -198.17156 -198.17156 0.00012273199 6.7289412e-05 -1.5132427e-05 0.00031603899 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34132 -198.17156 -198.17156 0.00012273199 6.7289412e-05 -1.5132427e-05 0.00031603899 -198.17156 0 34163 -198.17156 -198.17156 -1.0008615e-06 0.00017666873 -0.00019560209 1.593078e-05 -198.17156 0 Loop time of 0.514973 on 1 procs for 31 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559435 -198.171559435 -198.171559435 Force two-norm initial, final = 1.48673e-06 8.57453e-07 Force max component initial, final = 1.01417e-06 6.2769e-07 Final line search alpha, max atom move = 1 6.2769e-07 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48816 | 0.48816 | 0.48816 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Other | | 0.004838 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34163 -198.17156 -198.17156 0.00012160041 0.00024888355 -0.00021463635 0.00033055403 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34163 -198.17156 -198.17156 0.00012160041 0.00024888355 -0.00021463635 0.00033055403 -198.17156 0 34200 -198.17156 -198.17156 -2.2981336e-09 -5.2920464e-06 -5.7498151e-06 1.1034967e-05 -198.17156 0 34237 -198.17156 -198.17156 -5.0774365e-08 7.6909684e-07 -2.6019915e-07 -6.6122078e-07 -198.17156 0 Loop time of 1.21779 on 1 procs for 74 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559302 -198.171559302 -198.171559302 Force two-norm initial, final = 1.84007e-06 1.28685e-08 Force max component initial, final = 1.06075e-06 3.44497e-09 Final line search alpha, max atom move = 1 3.44497e-09 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024244 | 0.024244 | 0.024244 | 0.0 | 1.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Other | | 0.1092 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34237 -198.17156 -198.17156 0.00012228557 7.5139463e-05 -2.0633127e-05 0.00031235038 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34237 -198.17156 -198.17156 0.00012228557 7.5139463e-05 -2.0633127e-05 0.00031235038 -198.17156 0 34242 -198.17156 -198.17156 1.1680705e-06 -2.5618567e-06 -4.9264524e-06 1.0992521e-05 -198.17156 0 Loop time of 0.0926819 on 1 procs for 5 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 = -198.171559169 -198.171559169 -198.171559169 Force two-norm initial, final = 1.48574e-06 3.04952e-07 Force max component initial, final = 1.00234e-06 1.08407e-07 Final line search alpha, max atom move = 1 1.08407e-07 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091557 | 0.091557 | 0.091557 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Other | | 0.0008295 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34242 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34242 -198.17156 -198.17156 0.0001232396 7.3963568e-05 -2.6637718e-05 0.00032239296 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34242 -198.17156 -198.17156 0.0001232396 7.3963568e-05 -2.6637718e-05 0.00032239296 -198.17156 0 34300 -198.17156 -198.17156 1.2721227e-05 -5.5594129e-05 6.0683007e-05 3.3074804e-05 -198.17156 0 34373 -198.17156 -198.17156 1.9994358e-07 1.8782963e-07 3.9023348e-07 2.1767628e-08 -198.17156 0 Loop time of 2.14032 on 1 procs for 131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171559037 -198.171559037 -198.171559037 Force two-norm initial, final = 1.53454e-06 1.40308e-09 Force max component initial, final = 1.03456e-06 1.25226e-09 Final line search alpha, max atom move = 1 1.25226e-09 Iterations, force evaluations = 131 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9909 | 1.9909 | 1.9909 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026996 | 0.026996 | 0.026996 | 0.0 | 1.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Other | | 0.1221 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34373 -198.17156 -198.17156 0.0001220065 7.8869087e-05 -2.2659893e-05 0.00030981029 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34373 -198.17156 -198.17156 0.0001220065 7.8869087e-05 -2.2659893e-05 0.00030981029 -198.17156 0 34400 -198.17156 -198.17156 -1.2379621e-05 0.00010506828 0.00012396435 -0.00026617149 -198.17156 0 34500 -198.17156 -198.17156 1.2986294e-09 5.9252686e-09 3.0400592e-09 -5.0694396e-09 -198.17156 0 34530 -198.17156 -198.17156 6.5437196e-10 -7.4756034e-10 8.9027527e-10 1.8204009e-09 -198.17156 0 Loop time of 2.57991 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558906 -198.171558906 -198.171558906 Force two-norm initial, final = 1.47971e-06 1.85549e-11 Force max component initial, final = 9.94186e-07 5.84169e-12 Final line search alpha, max atom move = 1 5.84169e-12 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4047 | 2.4047 | 2.4047 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089342 | 0.089342 | 0.089342 | 0.0 | 3.46 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Other | | 0.08547 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34530 -198.17156 -198.17156 0.00012154232 8.0835868e-05 -2.438777e-05 0.00030817885 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34530 -198.17156 -198.17156 0.00012154232 8.0835868e-05 -2.438777e-05 0.00030817885 -198.17156 0 34567 -198.17156 -198.17156 -8.2906265e-07 -5.1130322e-08 -4.7169204e-07 -1.9643656e-06 -198.17156 0 Loop time of 0.629305 on 1 procs for 37 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171558776 -198.171558776 -198.171558776 Force two-norm initial, final = 1.47759e-06 3.47396e-08 Force max component initial, final = 9.8895e-07 1.31932e-08 Final line search alpha, max atom move = 0.5 6.59659e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60532 | 0.60532 | 0.60532 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Other | | 0.005752 | | | 0.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34567 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34567 -198.17156 -198.17156 0.00012044772 8.294088e-05 -2.619892e-05 0.0003046012 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34567 -198.17156 -198.17156 0.00012044772 8.294088e-05 -2.619892e-05 0.0003046012 -198.17156 0 34600 -198.17156 -198.17156 5.1319788e-08 -5.7882049e-06 4.2131207e-06 1.7290436e-06 -198.17156 0 34700 -198.17156 -198.17156 -1.4847047e-09 4.0599976e-10 -3.6798435e-09 -1.1802704e-09 -198.17156 0 34800 -198.17156 -198.17156 1.2235856e-09 4.693672e-09 -3.0582129e-09 2.0352978e-09 -198.17156 0 34846 -198.17156 -198.17156 9.1183766e-11 -1.5497162e-10 1.6661923e-10 2.6190369e-10 -198.17156 0 Loop time of 4.57116 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558646 -198.171558646 -198.171558646 Force two-norm initial, final = 1.47186e-06 1.65661e-12 Force max component initial, final = 9.77469e-07 8.40453e-13 Final line search alpha, max atom move = 1 8.40453e-13 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2199 | 4.2199 | 4.2199 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13631 | 0.13631 | 0.13631 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Other | | 0.2142 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 34846 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34846 -198.17156 -198.17156 0.00012101194 8.5147298e-05 -2.7065664e-05 0.00030495419 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34846 -198.17156 -198.17156 0.00012101194 8.5147298e-05 -2.7065664e-05 0.00030495419 -198.17156 0 34900 -198.17156 -198.17156 -6.4687864e-07 -3.6444371e-05 -3.0739917e-05 6.5243651e-05 -198.17156 0 35000 -198.17156 -198.17156 -2.5780296e-09 -1.0751786e-08 6.0939648e-09 -3.0762675e-09 -198.17156 0 35019 -198.17156 -198.17156 2.8079214e-10 6.9626393e-11 -2.3305415e-11 7.9605544e-10 -198.17156 0 Loop time of 2.83169 on 1 procs for 173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558516 -198.171558516 -198.171558516 Force two-norm initial, final = 1.47367e-06 4.04641e-12 Force max component initial, final = 9.78602e-07 2.55455e-12 Final line search alpha, max atom move = 1 2.55455e-12 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7015 | 2.7015 | 2.7015 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 1.03 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Other | | 0.1005 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35019 -198.17156 -198.17156 0.00012074726 8.7303012e-05 -2.840443e-05 0.0003033432 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35019 -198.17156 -198.17156 0.00012074726 8.7303012e-05 -2.840443e-05 0.0003033432 -198.17156 0 35100 -198.17156 -198.17156 1.1478171e-07 1.4317333e-07 8.6696214e-08 1.1447559e-07 -198.17156 0 35200 -198.17156 -198.17156 -1.3046782e-09 4.0695288e-09 -6.1317134e-09 -1.8518499e-09 -198.17156 0 35300 -198.17156 -198.17156 9.8258632e-10 1.1197363e-09 2.5094188e-10 1.5770807e-09 -198.17156 0 35310 -198.17156 -198.17156 4.162675e-10 3.3213375e-10 1.9082525e-10 7.2584351e-10 -198.17156 0 Loop time of 4.79713 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558388 -198.171558388 -198.171558388 Force two-norm initial, final = 1.47181e-06 3.00112e-12 Force max component initial, final = 9.73433e-07 2.32924e-12 Final line search alpha, max atom move = 1 2.32924e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3862 | 4.3862 | 4.3862 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11645 | 0.11645 | 0.11645 | 0.0 | 2.43 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Other | | 0.2938 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35310 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35310 -198.17156 -198.17156 6.0374065 9.5441851 2.3066636 6.2613709 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35310 -198.17156 -198.17156 6.0374065 9.5441851 2.3066636 6.2613709 -198.17156 0 35400 -198.17156 -198.17156 0.18050436 0.12911405 -0.85286836 1.2652674 -198.17156 0 35500 -198.17156 -198.17156 -0.011083346 0.18693138 -0.10063295 -0.11954847 -198.17156 0 35600 -198.17156 -198.17156 0.088773303 -0.0035426474 0.087988831 0.18187373 -198.17156 0 35700 -198.17156 -198.17156 -0.0094330141 -0.0014126913 -0.01685009 -0.010036261 -198.17156 0 35800 -198.17156 -198.17156 -4.2924495e-05 -4.5833161e-05 -3.2358815e-05 -5.0581508e-05 -198.17156 0 35900 -198.17156 -198.17156 -5.6888133e-07 -8.0413592e-07 -4.8475435e-07 -4.1775374e-07 -198.17156 0 35930 -198.17156 -198.17156 -2.9732763e-06 -4.3722815e-06 2.6765345e-08 -4.5743129e-06 -198.17156 0 Loop time of 10.226 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171558308 -198.171563031 -198.171563031 Force two-norm initial, final = 0.037496 2.03609e-08 Force max component initial, final = 0.0306274 1.46794e-08 Final line search alpha, max atom move = 1 1.46794e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4204 | 9.4204 | 9.4204 | 0.0 | 92.12 Neigh | 0.081557 | 0.081557 | 0.081557 | 0.0 | 0.80 Comm | 0.21089 | 0.21089 | 0.21089 | 0.0 | 2.06 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.5116 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23056 ave 23056 max 23056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23056 Ave neighs/atom = 198.759 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 35930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35930 -198.17156 -198.17156 6.3440739e-06 3.7333392e-05 4.7490438e-05 -6.5791607e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35930 -198.17156 -198.17156 6.3440739e-06 3.7333392e-05 4.7490438e-05 -6.5791607e-05 -198.17156 0 36000 -198.17156 -198.17156 1.486458e-07 -1.5204971e-07 -1.644867e-06 2.2428542e-06 -198.17156 0 36100 -198.17156 -198.17156 4.6785015e-10 1.6825788e-08 5.1494872e-09 -2.0571724e-08 -198.17156 0 36200 -198.17156 -198.17156 -1.247098e-09 -1.2616008e-09 -3.3097463e-09 8.3005296e-10 -198.17156 0 36209 -198.17156 -198.17156 -1.0819066e-09 -7.0545816e-10 1.3632698e-09 -3.9035316e-09 -198.17156 0 Loop time of 4.58148 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156301 -198.17156301 -198.17156301 Force two-norm initial, final = 6.17379e-07 1.3736e-11 Force max component initial, final = 2.11134e-07 1.25269e-11 Final line search alpha, max atom move = 1 1.25269e-11 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1898 | 4.1898 | 4.1898 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054767 | 0.054767 | 0.054767 | 0.0 | 1.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.3362 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36209 -198.17156 -198.17156 9.2508098e-06 4.2243555e-05 4.7131312e-05 -6.1622438e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36209 -198.17156 -198.17156 9.2508098e-06 4.2243555e-05 4.7131312e-05 -6.1622438e-05 -198.17156 0 36247 -198.17156 -198.17156 -1.8628517e-06 -1.7976889e-06 -1.903508e-06 -1.8873581e-06 -198.17156 0 Loop time of 0.632403 on 1 procs for 38 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17156299 -198.17156299 -198.17156299 Force two-norm initial, final = 6.15935e-07 5.41085e-08 Force max component initial, final = 2.05942e-07 1.57294e-08 Final line search alpha, max atom move = 0.5 7.8647e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5676 | 0.5676 | 0.5676 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.23 Other | | 0.04245 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36247 -198.17156 -198.17156 7.3235894e-06 4.0985154e-05 4.4892747e-05 -6.3907133e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36247 -198.17156 -198.17156 7.3235894e-06 4.0985154e-05 4.4892747e-05 -6.3907133e-05 -198.17156 0 36285 -198.17156 -198.17156 -3.998976e-06 -4.0161484e-06 -3.9190254e-06 -4.0617543e-06 -198.17156 0 Loop time of 0.632547 on 1 procs for 38 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17156297 -198.17156297 -198.17156297 Force two-norm initial, final = 6.18003e-07 8.66974e-08 Force max component initial, final = 2.06162e-07 2.03478e-08 Final line search alpha, max atom move = 0.5 1.01739e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56357 | 0.56357 | 0.56357 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Other | | 0.06695 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36285 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36285 -198.17156 -198.17156 5.1219992e-06 3.9305286e-05 4.2543533e-05 -6.6482822e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36285 -198.17156 -198.17156 5.1219992e-06 3.9305286e-05 4.2543533e-05 -6.6482822e-05 -198.17156 0 36300 -198.17156 -198.17156 5.8927016e-07 5.7493339e-07 3.4043213e-07 8.5244497e-07 -198.17156 0 36400 -198.17156 -198.17156 4.2402255e-09 1.6141024e-08 -5.2631235e-09 1.8427757e-09 -198.17156 0 36494 -198.17156 -198.17156 5.1123398e-10 -8.6576401e-10 -3.2855919e-10 2.7280251e-09 -198.17156 0 Loop time of 3.44716 on 1 procs for 209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562951 -198.171562951 -198.171562951 Force two-norm initial, final = 6.17649e-07 9.73629e-12 Force max component initial, final = 2.14413e-07 8.75459e-12 Final line search alpha, max atom move = 1 8.75459e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2368 | 3.2368 | 3.2368 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083795 | 0.083795 | 0.083795 | 0.0 | 2.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.01 Other | | 0.1261 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36494 -198.17156 -198.17156 9.0560138e-06 4.3859118e-05 4.6128512e-05 -6.2819588e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36494 -198.17156 -198.17156 9.0560138e-06 4.3859118e-05 4.6128512e-05 -6.2819588e-05 -198.17156 0 36500 -198.17156 -198.17156 0.00012056248 0.00013038192 0.00012846394 0.00010284159 -198.17156 0 36556 -198.17156 -198.17156 -6.409181e-06 -8.1999386e-07 -2.2922129e-05 4.5145797e-06 -198.17156 0 Loop time of 1.01167 on 1 procs for 62 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 = -198.171562931 -198.171562931 -198.171562931 Force two-norm initial, final = 6.17536e-07 7.58375e-08 Force max component initial, final = 2.06249e-07 7.35601e-08 Final line search alpha, max atom move = 1 7.35601e-08 Iterations, force evaluations = 62 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95812 | 0.95812 | 0.95812 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031376 | 0.0031376 | 0.0031376 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Other | | 0.05025 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36556 -198.17156 -198.17156 2.5808505e-06 4.3578616e-05 2.2872987e-05 -5.8709052e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36556 -198.17156 -198.17156 2.5808505e-06 4.3578616e-05 2.2872987e-05 -5.8709052e-05 -198.17156 0 36559 -198.17156 -198.17156 -5.5794542e-05 -0.00021477936 0.00014424606 -9.6850327e-05 -198.17156 0 Loop time of 0.0708191 on 1 procs for 3 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 = -198.171562912 -198.171562912 -198.171562912 Force two-norm initial, final = 5.99586e-07 9.16949e-07 Force max component initial, final = 2.06391e-07 6.89255e-07 Final line search alpha, max atom move = 1 6.89255e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070118 | 0.070118 | 0.070118 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.01 Other | | 0.0005124 | | | 0.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36559 -198.17156 -198.17156 -4.6869933e-05 -0.0001698423 0.00018970758 -0.00016047507 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36559 -198.17156 -198.17156 -4.6869933e-05 -0.0001698423 0.00018970758 -0.00016047507 -198.17156 0 36596 -198.17156 -198.17156 3.7525628e-08 -5.6978178e-07 8.2600173e-07 -1.4364307e-07 -198.17156 0 Loop time of 0.613533 on 1 procs for 37 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562893 -198.171562893 -198.171562893 Force two-norm initial, final = 1.13766e-06 3.45739e-08 Force max component initial, final = 6.08796e-07 1.59956e-08 Final line search alpha, max atom move = 0.5 7.9978e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56514 | 0.56514 | 0.56514 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Other | | 0.02604 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36596 -198.17156 -198.17156 8.8966412e-06 4.4905976e-05 4.5953707e-05 -6.4169759e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36596 -198.17156 -198.17156 8.8966412e-06 4.4905976e-05 4.5953707e-05 -6.4169759e-05 -198.17156 0 36600 -198.17156 -198.17156 5.185938e-07 -2.4533434e-05 2.5832676e-05 2.5654002e-07 -198.17156 0 36700 -198.17156 -198.17156 -2.0876164e-08 -2.8863833e-08 -2.1258933e-08 -1.2505725e-08 -198.17156 0 36800 -198.17156 -198.17156 -1.4662426e-11 -7.8074479e-10 7.4615598e-09 -6.7248023e-09 -198.17156 0 36889 -198.17156 -198.17156 -8.2965743e-10 -2.0123887e-09 1.6373958e-10 -6.4032317e-10 -198.17156 0 Loop time of 4.792 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562874 -198.171562874 -198.171562874 Force two-norm initial, final = 6.20593e-07 6.85999e-12 Force max component initial, final = 2.06483e-07 6.45802e-12 Final line search alpha, max atom move = 1 6.45802e-12 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4178 | 4.4178 | 4.4178 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 2.43 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.01 Other | | 0.257 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36889 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36889 -198.17156 -198.17156 8.7928223e-06 4.6012377e-05 4.4794166e-05 -6.4428076e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36889 -198.17156 -198.17156 8.7928223e-06 4.6012377e-05 4.4794166e-05 -6.4428076e-05 -198.17156 0 36900 -198.17156 -198.17156 -2.2541845e-05 -2.3247524e-05 -2.1852004e-05 -2.2526005e-05 -198.17156 0 36924 -198.17156 -198.17156 2.6619772e-08 2.1416306e-08 5.494337e-08 3.4996389e-09 -198.17156 0 Loop time of 0.587266 on 1 procs for 35 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562855 -198.171562855 -198.171562855 Force two-norm initial, final = 6.19811e-07 1.90684e-08 Force max component initial, final = 2.06758e-07 8.17845e-09 Final line search alpha, max atom move = 0.5 4.08922e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50263 | 0.50263 | 0.50263 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 3.08 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.06642 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36924 -198.17156 -198.17156 8.7548093e-06 4.657441e-05 4.4515221e-05 -6.4825203e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36924 -198.17156 -198.17156 8.7548093e-06 4.657441e-05 4.4515221e-05 -6.4825203e-05 -198.17156 0 36997 -198.17156 -198.17156 1.258983e-07 -3.8668332e-07 7.2018661e-07 4.4191614e-08 -198.17156 0 Loop time of 1.21549 on 1 procs for 73 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562836 -198.171562836 -198.171562836 Force two-norm initial, final = 6.20721e-07 3.47168e-09 Force max component initial, final = 2.08033e-07 2.31117e-09 Final line search alpha, max atom move = 0.5 1.15559e-09 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Other | | 0.03171 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 36997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36997 -198.17156 -198.17156 8.7886167e-06 4.6704891e-05 4.4846719e-05 -6.518576e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36997 -198.17156 -198.17156 8.7886167e-06 4.6704891e-05 4.4846719e-05 -6.518576e-05 -198.17156 0 37000 -198.17156 -198.17156 -2.9966686e-06 6.91798e-05 -7.5882999e-05 -2.2868063e-06 -198.17156 0 37021 -198.17156 -198.17156 1.0132782e-06 -2.8791485e-06 4.8828238e-06 1.0361593e-06 -198.17156 0 Loop time of 0.402052 on 1 procs for 24 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 = -198.171562817 -198.171562817 -198.171562817 Force two-norm initial, final = 6.21827e-07 4.91112e-08 Force max component initial, final = 2.0919e-07 1.56696e-08 Final line search alpha, max atom move = 1 1.56696e-08 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37658 | 0.37658 | 0.37658 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Other | | 0.02417 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37021 -198.17156 -198.17156 9.6105267e-06 4.4750973e-05 4.8675675e-05 -6.4595067e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37021 -198.17156 -198.17156 9.6105267e-06 4.4750973e-05 4.8675675e-05 -6.4595067e-05 -198.17156 0 37095 -198.17156 -198.17156 9.3409896e-06 -5.0461373e-05 8.8721759e-05 -1.0237417e-05 -198.17156 0 Loop time of 1.22001 on 1 procs for 74 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562799 -198.171562799 -198.171562799 Force two-norm initial, final = 6.23385e-07 3.31919e-07 Force max component initial, final = 2.07294e-07 2.8472e-07 Final line search alpha, max atom move = 1 2.8472e-07 Iterations, force evaluations = 74 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0907 | 1.0907 | 1.0907 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060714 | 0.060714 | 0.060714 | 0.0 | 4.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Other | | 0.0684 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37095 -198.17156 -198.17156 1.7872796e-05 -2.2926137e-06 0.00013218093 -7.6269928e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37095 -198.17156 -198.17156 1.7872796e-05 -2.2926137e-06 0.00013218093 -7.6269928e-05 -198.17156 0 37100 -198.17156 -198.17156 -6.7081557e-06 -1.0948832e-05 -8.6663523e-06 -5.0928311e-07 -198.17156 0 37134 -198.17156 -198.17156 5.3307941e-06 5.3014739e-06 5.4800279e-06 5.2108804e-06 -198.17156 0 Loop time of 0.655409 on 1 procs for 39 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562781 -198.171562781 -198.171562781 Force two-norm initial, final = 7.56887e-07 7.59155e-08 Force max component initial, final = 4.24186e-07 2.08497e-08 Final line search alpha, max atom move = 0.5 1.04248e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56996 | 0.56996 | 0.56996 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 5.88 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.020428 | 0.020428 | 0.020428 | 0.0 | 3.12 Other | | 0.02645 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37134 -198.17156 -198.17156 1.3797107e-05 5.4008796e-05 4.8605426e-05 -6.1222901e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37134 -198.17156 -198.17156 1.3797107e-05 5.4008796e-05 4.8605426e-05 -6.1222901e-05 -198.17156 0 37200 -198.17156 -198.17156 8.3644802e-09 -1.8659099e-09 6.9413293e-09 2.0018021e-08 -198.17156 0 37207 -198.17156 -198.17156 -3.9475697e-07 -3.8986138e-07 -3.9886616e-07 -3.9554337e-07 -198.17156 0 Loop time of 1.19815 on 1 procs for 73 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562763 -198.171562763 -198.171562763 Force two-norm initial, final = 6.29758e-07 2.97697e-09 Force max component initial, final = 2.0748e-07 1.28001e-09 Final line search alpha, max atom move = 0.5 6.40007e-10 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060597 | 0.060597 | 0.060597 | 0.0 | 5.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Other | | 0.04789 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37207 -198.17156 -198.17156 8.0060991e-06 4.8856098e-05 4.2392822e-05 -6.7230623e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37207 -198.17156 -198.17156 8.0060991e-06 4.8856098e-05 4.2392822e-05 -6.7230623e-05 -198.17156 0 37300 -198.17156 -198.17156 2.5391513e-06 -7.3780752e-07 6.9248674e-06 1.430394e-06 -198.17156 0 37400 -198.17156 -198.17156 5.1940997e-08 -9.8708049e-08 6.4859554e-08 1.8967149e-07 -198.17156 0 37500 -198.17156 -198.17156 4.9487869e-08 1.0459357e-07 -2.443409e-08 6.830413e-08 -198.17156 0 37600 -198.17156 -198.17156 -1.0278592e-09 -7.2544407e-10 -1.2260868e-09 -1.1320467e-09 -198.17156 0 37685 -198.17156 -198.17156 3.0155411e-10 -1.0564412e-09 4.5936577e-10 1.5017378e-09 -198.17156 0 Loop time of 7.83003 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562745 -198.171562745 -198.171562745 Force two-norm initial, final = 6.2389e-07 7.14213e-12 Force max component initial, final = 2.15752e-07 4.81927e-12 Final line search alpha, max atom move = 1 4.81927e-12 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.348 | 7.348 | 7.348 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 1.66 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.351 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37685 -198.17156 -198.17156 8.3356734e-06 4.9783496e-05 4.2458408e-05 -6.7234884e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37685 -198.17156 -198.17156 8.3356734e-06 4.9783496e-05 4.2458408e-05 -6.7234884e-05 -198.17156 0 37700 -198.17156 -198.17156 -9.9723317e-07 -1.7559367e-06 -4.053244e-07 -8.3043836e-07 -198.17156 0 37800 -198.17156 -198.17156 2.9723373e-06 4.5346837e-06 1.6471573e-06 2.7351709e-06 -198.17156 0 37818 -198.17156 -198.17156 -5.2507684e-06 -1.3868085e-05 -2.0128791e-06 1.28659e-07 -198.17156 0 Loop time of 2.16053 on 1 procs for 133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562727 -198.171562727 -198.171562727 Force two-norm initial, final = 6.24127e-07 4.6643e-08 Force max component initial, final = 2.15765e-07 4.45045e-08 Final line search alpha, max atom move = 1 4.45045e-08 Iterations, force evaluations = 133 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0229 | 2.0229 | 2.0229 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067756 | 0.067756 | 0.067756 | 0.0 | 3.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Other | | 0.06943 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37818 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37818 -198.17156 -198.17156 3.0191725e-06 3.6455062e-05 4.0111431e-05 -6.7508976e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37818 -198.17156 -198.17156 3.0191725e-06 3.6455062e-05 4.0111431e-05 -6.7508976e-05 -198.17156 0 37828 -198.17156 -198.17156 1.2218663e-05 1.2059083e-05 1.2576462e-05 1.2020443e-05 -198.17156 0 Loop time of 0.163448 on 1 procs for 10 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 = -198.17156271 -198.17156271 -198.17156271 Force two-norm initial, final = 6.1346e-07 1.19994e-07 Force max component initial, final = 2.16645e-07 4.03595e-08 Final line search alpha, max atom move = 1 4.03595e-08 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1613 | 0.1613 | 0.1613 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Other | | 0.001596 | | | 0.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 37828 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37828 -198.17156 -198.17156 2.0423133e-05 6.2920739e-05 5.4367053e-05 -5.6018392e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37828 -198.17156 -198.17156 2.0423133e-05 6.2920739e-05 5.4367053e-05 -5.6018392e-05 -198.17156 0 37900 -198.17156 -198.17156 5.1822466e-07 6.543677e-06 -4.7796103e-06 -2.0939271e-07 -198.17156 0 38000 -198.17156 -198.17156 1.2355083e-07 1.3230234e-07 1.1909347e-07 1.1925669e-07 -198.17156 0 38100 -198.17156 -198.17156 -4.9833966e-08 -7.8161073e-08 -1.8192169e-08 -5.3148656e-08 -198.17156 0 38193 -198.17156 -198.17156 9.222139e-10 2.8939225e-10 -2.9242532e-09 5.4015027e-09 -198.17156 0 Loop time of 5.97897 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562692 -198.171562692 -198.171562692 Force two-norm initial, final = 6.418e-07 2.02758e-11 Force max component initial, final = 2.07721e-07 1.73341e-11 Final line search alpha, max atom move = 1 1.73341e-11 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5698 | 5.5698 | 5.5698 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 3.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.211 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38193 -198.17156 -198.17156 8.1399286e-06 5.1400598e-05 4.1453941e-05 -6.8434753e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38193 -198.17156 -198.17156 8.1399286e-06 5.1400598e-05 4.1453941e-05 -6.8434753e-05 -198.17156 0 38200 -198.17156 -198.17156 -3.7424757e-06 9.4107044e-05 4.1407546e-05 -0.00014674202 -198.17156 0 38300 -198.17156 -198.17156 -1.5685421e-06 -1.9488612e-06 -1.219915e-06 -1.5368501e-06 -198.17156 0 38400 -198.17156 -198.17156 6.6501525e-08 2.5018766e-07 5.3810331e-08 -1.0449342e-07 -198.17156 0 38466 -198.17156 -198.17156 -2.6264771e-09 -4.3907475e-09 6.6387645e-10 -4.1525604e-09 -198.17156 0 Loop time of 4.461 on 1 procs for 273 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562675 -198.171562675 -198.171562675 Force two-norm initial, final = 6.26105e-07 2.24485e-11 Force max component initial, final = 2.19616e-07 1.40905e-11 Final line search alpha, max atom move = 1 1.40905e-11 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1643 | 4.1643 | 4.1643 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05449 | 0.05449 | 0.05449 | 0.0 | 1.22 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Other | | 0.2415 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38466 -198.17156 -198.17156 8.0709094e-06 5.1934546e-05 4.1123782e-05 -6.88456e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38466 -198.17156 -198.17156 8.0709094e-06 5.1934546e-05 4.1123782e-05 -6.88456e-05 -198.17156 0 38500 -198.17156 -198.17156 2.9527864e-08 1.077151e-07 -3.6187907e-08 1.7056398e-08 -198.17156 0 38501 -198.17156 -198.17156 2.9527864e-08 1.077151e-07 -3.6187907e-08 1.7056398e-08 -198.17156 0 Loop time of 0.584091 on 1 procs for 35 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562658 -198.171562658 -198.171562658 Force two-norm initial, final = 6.26794e-07 1.90322e-08 Force max component initial, final = 2.20934e-07 8.13747e-09 Final line search alpha, max atom move = 0.5 4.06873e-09 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53591 | 0.53591 | 0.53591 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Other | | 0.04626 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38501 -198.17156 -198.17156 8.0376171e-06 5.2585217e-05 4.0753239e-05 -6.9225605e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38501 -198.17156 -198.17156 8.0376171e-06 5.2585217e-05 4.0753239e-05 -6.9225605e-05 -198.17156 0 38600 -198.17156 -198.17156 2.689395e-06 2.1436979e-06 4.1059457e-06 1.8185414e-06 -198.17156 0 38685 -198.17156 -198.17156 -9.2385549e-07 -7.7747197e-07 1.0198806e-06 -3.0139751e-06 -198.17156 0 Loop time of 3.00068 on 1 procs for 184 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 = -198.171562641 -198.171562641 -198.171562641 Force two-norm initial, final = 6.27789e-07 1.07104e-08 Force max component initial, final = 2.22154e-07 9.67224e-09 Final line search alpha, max atom move = 1 9.67224e-09 Iterations, force evaluations = 184 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8038 | 2.8038 | 2.8038 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050081 | 0.050081 | 0.050081 | 0.0 | 1.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Other | | 0.1464 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38685 -198.17156 -198.17156 7.0187649e-06 5.2238631e-05 4.1475628e-05 -7.2657965e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38685 -198.17156 -198.17156 7.0187649e-06 5.2238631e-05 4.1475628e-05 -7.2657965e-05 -198.17156 0 38700 -198.17156 -198.17156 -5.0544333e-05 -4.7088333e-05 -5.626093e-05 -4.8283738e-05 -198.17156 0 38800 -198.17156 -198.17156 5.893467e-07 -1.3432174e-07 1.1757486e-06 7.2661322e-07 -198.17156 0 38875 -198.17156 -198.17156 5.9429142e-08 -2.2363455e-07 2.9147641e-07 1.1044556e-07 -198.17156 0 Loop time of 3.13468 on 1 procs for 190 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562624 -198.171562624 -198.171562624 Force two-norm initial, final = 6.31236e-07 1.79287e-09 Force max component initial, final = 2.33169e-07 9.35386e-10 Final line search alpha, max atom move = 1 9.35386e-10 Iterations, force evaluations = 190 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8998 | 2.8998 | 2.8998 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050326 | 0.050326 | 0.050326 | 0.0 | 1.61 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.01 Other | | 0.1841 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 38875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38875 -198.17156 -198.17156 7.9365863e-06 5.3331057e-05 4.0413486e-05 -6.9934784e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38875 -198.17156 -198.17156 7.9365863e-06 5.3331057e-05 4.0413486e-05 -6.9934784e-05 -198.17156 0 38900 -198.17156 -198.17156 -3.9642883e-07 -7.4679516e-05 -2.4009253e-05 9.7499482e-05 -198.17156 0 39000 -198.17156 -198.17156 -1.2791866e-06 -4.2684021e-06 -2.5929873e-06 3.0238297e-06 -198.17156 0 39100 -198.17156 -198.17156 2.7618827e-07 -1.5887055e-07 -1.0764969e-06 2.0639323e-06 -198.17156 0 39121 -198.17156 -198.17156 2.0475698e-07 1.1210683e-07 2.3463988e-07 2.6752424e-07 -198.17156 0 Loop time of 4.0294 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562608 -198.171562608 -198.171562608 Force two-norm initial, final = 6.28814e-07 1.20293e-09 Force max component initial, final = 2.2443e-07 8.5852e-10 Final line search alpha, max atom move = 1 8.5852e-10 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7221 | 3.7221 | 3.7221 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 3.34 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.01 Other | | 0.1723 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39121 -198.17156 -198.17156 8.0164368e-06 5.4205388e-05 4.0022917e-05 -7.0178994e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39121 -198.17156 -198.17156 8.0164368e-06 5.4205388e-05 4.0022917e-05 -7.0178994e-05 -198.17156 0 39200 -198.17156 -198.17156 -5.0278291e-07 -2.2871857e-07 -1.6196529e-06 3.4002275e-07 -198.17156 0 39300 -198.17156 -198.17156 8.1251889e-08 1.354823e-07 1.1425764e-07 -5.9842686e-09 -198.17156 0 39400 -198.17156 -198.17156 1.4882757e-08 -1.1067567e-08 3.4956163e-09 5.2220223e-08 -198.17156 0 39446 -198.17156 -198.17156 -6.7207417e-09 -4.3712353e-09 -8.4276162e-09 -7.3633735e-09 -198.17156 0 Loop time of 5.32441 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562592 -198.171562592 -198.171562592 Force two-norm initial, final = 6.29534e-07 3.92956e-11 Force max component initial, final = 2.25214e-07 2.70453e-11 Final line search alpha, max atom move = 1 2.70453e-11 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0248 | 5.0248 | 5.0248 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089729 | 0.089729 | 0.089729 | 0.0 | 1.69 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Other | | 0.2091 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39446 -198.17156 -198.17156 7.7395031e-06 5.4627543e-05 3.9446128e-05 -7.0855161e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39446 -198.17156 -198.17156 7.7395031e-06 5.4627543e-05 3.9446128e-05 -7.0855161e-05 -198.17156 0 39482 -198.17156 -198.17156 -5.4210594e-08 -2.798428e-07 -6.3044e-07 7.4765102e-07 -198.17156 0 Loop time of 0.586597 on 1 procs for 36 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562575 -198.171562575 -198.171562575 Force two-norm initial, final = 6.30309e-07 1.92842e-08 Force max component initial, final = 2.27383e-07 8.21463e-09 Final line search alpha, max atom move = 0.5 4.10732e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53844 | 0.53844 | 0.53844 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Other | | 0.04624 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39482 -198.17156 -198.17156 7.626566e-06 5.4890629e-05 3.8490434e-05 -7.0501365e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39482 -198.17156 -198.17156 7.626566e-06 5.4890629e-05 3.8490434e-05 -7.0501365e-05 -198.17156 0 39483 -198.17156 -198.17156 -4.4583431e-05 -0.00018052374 -0.00014101271 0.00018778615 -198.17156 0 Loop time of 0.0204751 on 1 procs for 1 steps with 116 atoms 117.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562559 -198.171562559 -198.171562559 Force two-norm initial, final = 6.29816e-07 1.09227e-06 Force max component initial, final = 2.26248e-07 6.0263e-07 Final line search alpha, max atom move = 1 6.0263e-07 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020193 | 0.020193 | 0.020193 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.02 Other | | 0.0002003 | | | 0.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39483 -198.17156 -198.17156 -3.696806e-05 -0.00012481498 -0.0001022253 0.0001161361 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39483 -198.17156 -198.17156 -3.696806e-05 -0.00012481498 -0.0001022253 0.0001161361 -198.17156 0 39500 -198.17156 -198.17156 2.7700216e-07 -2.1801607e-06 3.1286928e-06 -1.1752566e-07 -198.17156 0 39600 -198.17156 -198.17156 9.8571637e-10 9.883829e-09 -3.6408515e-09 -3.2858285e-09 -198.17156 0 39700 -198.17156 -198.17156 6.7194304e-10 7.9938465e-10 1.8014229e-10 1.0363022e-09 -198.17156 0 39800 -198.17156 -198.17156 -1.0230309e-09 -1.2100008e-09 -1.91535e-09 5.6258258e-11 -198.17156 0 39900 -198.17156 -198.17156 -4.5861524e-10 -2.786419e-10 -4.1774274e-10 -6.7946106e-10 -198.17156 0 39962 -198.17156 -198.17156 -4.0010317e-10 -2.1213863e-10 -3.4862798e-10 -6.3954289e-10 -198.17156 0 Loop time of 7.82874 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562544 -198.171562544 -198.171562544 Force two-norm initial, final = 1.25821e-06 2.97853e-12 Force max component initial, final = 4.12829e-07 2.05238e-12 Final line search alpha, max atom move = 1 2.05238e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2167 | 7.2167 | 7.2167 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16257 | 0.16257 | 0.16257 | 0.0 | 2.08 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.01 Other | | 0.4483 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 39962 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39962 -198.17156 -198.17156 7.5494082e-06 5.6247457e-05 3.8453054e-05 -7.2052286e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39962 -198.17156 -198.17156 7.5494082e-06 5.6247457e-05 3.8453054e-05 -7.2052286e-05 -198.17156 0 40000 -198.17156 -198.17156 7.6092754e-05 7.6503401e-05 7.6291956e-05 7.5482906e-05 -198.17156 0 40032 -198.17156 -198.17156 1.7196721e-08 1.5011165e-08 1.1035113e-08 2.5543883e-08 -198.17156 0 Loop time of 1.16879 on 1 procs for 70 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562528 -198.171562528 -198.171562528 Force two-norm initial, final = 6.32523e-07 2.73976e-09 Force max component initial, final = 2.31225e-07 9.18475e-10 Final line search alpha, max atom move = 0.5 4.59237e-10 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044216 | 0.044216 | 0.044216 | 0.0 | 3.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Other | | 0.05146 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40032 -198.17156 -198.17156 7.5015713e-06 5.6801298e-05 3.8130767e-05 -7.2427351e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40032 -198.17156 -198.17156 7.5015713e-06 5.6801298e-05 3.8130767e-05 -7.2427351e-05 -198.17156 0 40100 -198.17156 -198.17156 8.0608428e-07 -7.5781944e-06 6.7876742e-06 3.2087731e-06 -198.17156 0 40174 -198.17156 -198.17156 1.7355699e-08 -7.9279001e-08 3.1511376e-07 -1.8376766e-07 -198.17156 0 Loop time of 2.31756 on 1 procs for 142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562512 -198.171562512 -198.171562512 Force two-norm initial, final = 6.34063e-07 3.56415e-09 Force max component initial, final = 2.32429e-07 1.01124e-09 Final line search alpha, max atom move = 1 1.01124e-09 Iterations, force evaluations = 142 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1134 | 2.1134 | 2.1134 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027557 | 0.027557 | 0.027557 | 0.0 | 1.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Other | | 0.1763 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40174 -198.17156 -198.17156 7.4362424e-06 5.7245572e-05 3.8101129e-05 -7.3037974e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40174 -198.17156 -198.17156 7.4362424e-06 5.7245572e-05 3.8101129e-05 -7.3037974e-05 -198.17156 0 40200 -198.17156 -198.17156 -6.9669256e-08 -6.6491719e-07 6.0397896e-07 -1.4806954e-07 -198.17156 0 40211 -198.17156 -198.17156 6.1289285e-08 -1.6768447e-06 1.3123217e-06 5.4839087e-07 -198.17156 0 Loop time of 0.608868 on 1 procs for 37 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562497 -198.171562497 -198.171562497 Force two-norm initial, final = 6.34718e-07 5.68026e-08 Force max component initial, final = 2.34388e-07 1.7877e-08 Final line search alpha, max atom move = 0.5 8.93849e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56458 | 0.56458 | 0.56458 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Other | | 0.0423 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40211 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40211 -198.17156 -198.17156 7.4147242e-06 5.6186589e-05 3.8764643e-05 -7.270706e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40211 -198.17156 -198.17156 7.4147242e-06 5.6186589e-05 3.8764643e-05 -7.270706e-05 -198.17156 0 40300 -198.17156 -198.17156 -4.973626e-06 -3.0254538e-05 2.4575114e-05 -9.2414536e-06 -198.17156 0 40400 -198.17156 -198.17156 2.9399009e-08 1.1444532e-06 -1.431216e-06 3.7495984e-07 -198.17156 0 40500 -198.17156 -198.17156 -5.0954478e-08 1.4959001e-09 1.6672156e-07 -3.2108089e-07 -198.17156 0 40600 -198.17156 -198.17156 3.4386581e-08 4.2525391e-08 1.6000263e-08 4.4634089e-08 -198.17156 0 40614 -198.17156 -198.17156 7.8283028e-10 -1.8591892e-09 2.2281671e-09 1.979513e-09 -198.17156 0 Loop time of 6.58929 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562482 -198.171562482 -198.171562482 Force two-norm initial, final = 6.36501e-07 2.17464e-11 Force max component initial, final = 2.33326e-07 7.15048e-12 Final line search alpha, max atom move = 1 7.15048e-12 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1927 | 6.1927 | 6.1927 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 1.79 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.01 Other | | 0.2776 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40614 -198.17156 -198.17156 7.2887406e-06 5.840017e-05 3.7120798e-05 -7.3654746e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40614 -198.17156 -198.17156 7.2887406e-06 5.840017e-05 3.7120798e-05 -7.3654746e-05 -198.17156 0 40700 -198.17156 -198.17156 -8.4213429e-07 -7.5195415e-06 8.5323237e-06 -3.5391851e-06 -198.17156 0 40800 -198.17156 -198.17156 -7.2066359e-09 1.6084881e-07 2.5481226e-07 -4.3728099e-07 -198.17156 0 40834 -198.17156 -198.17156 -1.5874666e-07 -2.4068296e-07 -3.0219334e-07 6.6636334e-08 -198.17156 0 Loop time of 3.59211 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562467 -198.171562467 -198.171562467 Force two-norm initial, final = 6.35588e-07 1.4638e-09 Force max component initial, final = 2.36368e-07 9.69778e-10 Final line search alpha, max atom move = 1 9.69778e-10 Iterations, force evaluations = 220 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3595 | 3.3595 | 3.3595 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051781 | 0.051781 | 0.051781 | 0.0 | 1.44 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.01 Other | | 0.1802 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 40834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40834 -198.17156 -198.17156 7.0637452e-06 5.8699955e-05 3.6482659e-05 -7.3991378e-05 -198.17156 0 Loop time of 1.21593e-05 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.216e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40834 -198.17156 -198.17156 7.0637452e-06 5.8699955e-05 3.6482659e-05 -7.3991378e-05 -198.17156 0 40900 -198.17156 -198.17156 -7.5171216e-07 -6.1532908e-07 -8.3200178e-07 -8.0780561e-07 -198.17156 0 41000 -198.17156 -198.17156 6.0582914e-08 1.4195649e-08 1.2146544e-07 4.6087654e-08 -198.17156 0 41088 -198.17156 -198.17156 1.3579215e-09 -1.2692829e-09 3.0349024e-10 5.0395571e-09 -198.17156 0 Loop time of 4.20101 on 1 procs for 254 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562452 -198.171562452 -198.171562452 Force two-norm initial, final = 6.35897e-07 1.8874e-11 Force max component initial, final = 2.37448e-07 1.61726e-11 Final line search alpha, max atom move = 1 1.61726e-11 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8136 | 3.8136 | 3.8136 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 3.12 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.01 Other | | 0.2558 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41088 -198.17156 -198.17156 7.1584216e-06 5.9477975e-05 3.6451505e-05 -7.4454215e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41088 -198.17156 -198.17156 7.1584216e-06 5.9477975e-05 3.6451505e-05 -7.4454215e-05 -198.17156 0 41095 -198.17156 -198.17156 -5.5326859e-05 0.00011825015 9.4618931e-05 -0.00037884966 -198.17156 0 Loop time of 0.118251 on 1 procs for 7 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 = -198.171562437 -198.171562437 -198.171562437 Force two-norm initial, final = 6.37169e-07 1.31369e-06 Force max component initial, final = 2.38933e-07 1.21578e-06 Final line search alpha, max atom move = 1 1.21578e-06 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11674 | 0.11674 | 0.11674 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Other | | 0.001112 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41095 -198.17156 -198.17156 -4.8235263e-05 0.0001782679 0.00013073645 -0.00045371014 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41095 -198.17156 -198.17156 -4.8235263e-05 0.0001782679 0.00013073645 -0.00045371014 -198.17156 0 41100 -198.17156 -198.17156 -1.3206074e-05 -1.378024e-05 -1.3490708e-05 -1.2347276e-05 -198.17156 0 41165 -198.17156 -198.17156 5.4150739e-08 2.1361896e-08 8.1616174e-08 5.9474148e-08 -198.17156 0 Loop time of 1.17029 on 1 procs for 70 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562423 -198.171562423 -198.171562423 Force two-norm initial, final = 1.71276e-06 6.98269e-09 Force max component initial, final = 1.45601e-06 2.14944e-09 Final line search alpha, max atom move = 0.5 1.07472e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035486 | 0.0035486 | 0.0035486 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Other | | 0.0637 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41165 -198.17156 -198.17156 7.0802468e-06 6.0577773e-05 3.5865325e-05 -7.5202358e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41165 -198.17156 -198.17156 7.0802468e-06 6.0577773e-05 3.5865325e-05 -7.5202358e-05 -198.17156 0 41199 -198.17156 -198.17156 -2.4219431e-08 4.5376307e-07 -5.2009967e-07 -6.321692e-09 -198.17156 0 Loop time of 0.564755 on 1 procs for 34 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562409 -198.171562409 -198.171562409 Force two-norm initial, final = 6.4049e-07 1.90538e-08 Force max component initial, final = 2.41334e-07 8.14656e-09 Final line search alpha, max atom move = 0.5 4.07328e-09 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53735 | 0.53735 | 0.53735 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Other | | 0.005276 | | | 0.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41199 -198.17156 -198.17156 6.9364255e-06 6.1548723e-05 3.4929951e-05 -7.5669398e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41199 -198.17156 -198.17156 6.9364255e-06 6.1548723e-05 3.4929951e-05 -7.5669398e-05 -198.17156 0 41200 -198.17156 -198.17156 -3.6649087e-05 -0.0001724713 -0.00011991497 0.000182439 -198.17156 0 41234 -198.17156 -198.17156 -3.9221669e-09 -8.7355482e-06 -3.2807784e-06 1.200456e-05 -198.17156 0 Loop time of 0.587471 on 1 procs for 35 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 = -198.171562394 -198.171562394 -198.171562394 Force two-norm initial, final = 6.40065e-07 6.31749e-08 Force max component initial, final = 2.42833e-07 3.85242e-08 Final line search alpha, max atom move = 0.5 1.92621e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55994 | 0.55994 | 0.55994 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Other | | 0.02568 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41234 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41234 -198.17156 -198.17156 6.8912668e-06 5.2898042e-05 3.1835568e-05 -6.4059809e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41234 -198.17156 -198.17156 6.8912668e-06 5.2898042e-05 3.1835568e-05 -6.4059809e-05 -198.17156 0 41281 -198.17156 -198.17156 -1.2316133e-07 -1.3155136e-06 1.4840511e-07 7.9762452e-07 -198.17156 0 Loop time of 0.775111 on 1 procs for 47 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156238 -198.17156238 -198.17156238 Force two-norm initial, final = 6.16794e-07 1.55345e-08 Force max component initial, final = 2.09103e-07 4.22165e-09 Final line search alpha, max atom move = 1 4.22165e-09 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68405 | 0.68405 | 0.68405 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043011 | 0.043011 | 0.043011 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Other | | 0.04795 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41281 -198.17156 -198.17156 6.7065532e-06 6.0856705e-05 3.4930988e-05 -7.5668034e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41281 -198.17156 -198.17156 6.7065532e-06 6.0856705e-05 3.4930988e-05 -7.5668034e-05 -198.17156 0 41300 -198.17156 -198.17156 -7.2463674e-07 -6.060417e-07 -7.4242753e-07 -8.2544098e-07 -198.17156 0 41375 -198.17156 -198.17156 2.6078275e-08 3.1882759e-08 1.7755149e-08 2.8596915e-08 -198.17156 0 Loop time of 1.56791 on 1 procs for 94 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562367 -198.171562367 -198.171562367 Force two-norm initial, final = 6.3914e-07 1.51167e-10 Force max component initial, final = 2.42829e-07 1.02316e-10 Final line search alpha, max atom move = 1 1.02316e-10 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045479 | 0.045479 | 0.045479 | 0.0 | 2.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Other | | 0.09196 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41375 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41375 -198.17156 -198.17156 6.7903321e-06 6.274269e-05 3.4466647e-05 -7.6838341e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41375 -198.17156 -198.17156 6.7903321e-06 6.274269e-05 3.4466647e-05 -7.6838341e-05 -198.17156 0 41400 -198.17156 -198.17156 -4.5266152e-06 -4.5373319e-06 -4.6051129e-06 -4.4374008e-06 -198.17156 0 41500 -198.17156 -198.17156 -8.6409801e-07 -8.7651744e-07 -4.1937735e-07 -1.2963992e-06 -198.17156 0 41549 -198.17156 -198.17156 2.2104127e-07 6.3939362e-07 4.0991691e-07 -3.8618672e-07 -198.17156 0 Loop time of 2.83764 on 1 procs for 174 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 = -198.171562353 -198.171562353 -198.171562353 Force two-norm initial, final = 6.4213e-07 4.18829e-09 Force max component initial, final = 2.46584e-07 2.0519e-09 Final line search alpha, max atom move = 1 2.0519e-09 Iterations, force evaluations = 174 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6262 | 2.6262 | 2.6262 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 1.03 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Other | | 0.1817 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41549 -198.17156 -198.17156 6.9198163e-06 6.3888765e-05 3.4525076e-05 -7.7654391e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41549 -198.17156 -198.17156 6.9198163e-06 6.3888765e-05 3.4525076e-05 -7.7654391e-05 -198.17156 0 41600 -198.17156 -198.17156 1.1521094e-07 -1.6318439e-07 2.2507741e-07 2.8373981e-07 -198.17156 0 41700 -198.17156 -198.17156 1.0225589e-08 1.5495157e-08 -5.3309204e-09 2.0512532e-08 -198.17156 0 41713 -198.17156 -198.17156 -3.3963872e-09 -4.1335038e-09 -2.0170475e-09 -4.0386102e-09 -198.17156 0 Loop time of 2.67576 on 1 procs for 164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156234 -198.17156234 -198.17156234 Force two-norm initial, final = 6.44372e-07 2.80152e-11 Force max component initial, final = 2.49203e-07 1.3265e-11 Final line search alpha, max atom move = 1 1.3265e-11 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5035 | 2.5035 | 2.5035 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048926 | 0.048926 | 0.048926 | 0.0 | 1.83 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Other | | 0.1229 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 41713 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41713 -198.17156 -198.17156 6.6299157e-06 6.3783849e-05 3.3779426e-05 -7.7673527e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41713 -198.17156 -198.17156 6.6299157e-06 6.3783849e-05 3.3779426e-05 -7.7673527e-05 -198.17156 0 41800 -198.17156 -198.17156 -1.5569647e-05 -3.9396952e-06 -8.4351171e-06 -3.433413e-05 -198.17156 0 41900 -198.17156 -198.17156 -3.27227e-06 -6.3987268e-06 -5.3109505e-06 1.8928671e-06 -198.17156 0 42000 -198.17156 -198.17156 3.8241044e-06 1.3787529e-06 9.9646367e-07 9.0970966e-06 -198.17156 0 42100 -198.17156 -198.17156 -2.9308738e-07 3.337043e-07 2.0107633e-07 -1.4140428e-06 -198.17156 0 42147 -198.17156 -198.17156 5.1124401e-09 2.1428193e-08 3.6045776e-08 -4.2136649e-08 -198.17156 0 Loop time of 7.09041 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562326 -198.171562326 -198.171562326 Force two-norm initial, final = 6.43839e-07 2.11489e-10 Force max component initial, final = 2.49264e-07 1.35222e-10 Final line search alpha, max atom move = 1 1.35222e-10 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6629 | 6.6629 | 6.6629 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 1.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.01 Other | | 0.2907 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42147 -198.17156 -198.17156 6.5729433e-06 6.4347976e-05 3.3483781e-05 -7.8112927e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42147 -198.17156 -198.17156 6.5729433e-06 6.4347976e-05 3.3483781e-05 -7.8112927e-05 -198.17156 0 42200 -198.17156 -198.17156 7.1606554e-06 7.476364e-06 7.5937544e-06 6.4118479e-06 -198.17156 0 42300 -198.17156 -198.17156 3.5648118e-06 5.9751183e-09 7.8349661e-06 2.8534942e-06 -198.17156 0 42400 -198.17156 -198.17156 7.2141352e-06 1.5512339e-05 -7.1755494e-07 6.8476215e-06 -198.17156 0 42500 -198.17156 -198.17156 1.0400641e-08 -2.2861169e-06 -1.5986864e-06 3.9160053e-06 -198.17156 0 42566 -198.17156 -198.17156 1.0205579e-07 1.0367011e-07 1.0338551e-07 9.911176e-08 -198.17156 0 Loop time of 6.82527 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562313 -198.171562313 -198.171562313 Force two-norm initial, final = 6.44778e-07 6.8321e-10 Force max component initial, final = 2.50675e-07 3.32691e-10 Final line search alpha, max atom move = 1 3.32691e-10 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2548 | 6.2548 | 6.2548 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 1.98 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.4346 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 42566 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42566 -198.17156 -198.17156 6.6044581e-06 6.4968861e-05 3.3217428e-05 -7.8372915e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42566 -198.17156 -198.17156 6.6044581e-06 6.4968861e-05 3.3217428e-05 -7.8372915e-05 -198.17156 0 42600 -198.17156 -198.17156 4.6803676e-06 1.9509218e-05 1.599808e-05 -2.1466196e-05 -198.17156 0 42700 -198.17156 -198.17156 1.0197463e-05 1.9984741e-05 1.0743551e-06 9.5332931e-06 -198.17156 0 42800 -198.17156 -198.17156 1.0475383e-05 -2.4032698e-07 1.9161676e-05 1.2504799e-05 -198.17156 0 42900 -198.17156 -198.17156 1.2907177e-06 2.7680991e-06 1.5892514e-07 9.4512882e-07 -198.17156 0 43000 -198.17156 -198.17156 6.3730003e-08 1.6085608e-07 8.6113401e-08 -5.5779474e-08 -198.17156 0 43100 -198.17156 -198.17156 1.8663787e-09 3.9524727e-09 2.7290434e-10 1.3737592e-09 -198.17156 0 43200 -198.17156 -198.17156 1.7537212e-10 1.9365491e-10 3.4464838e-10 -1.218694e-11 -198.17156 0 43222 -198.17156 -198.17156 1.0308893e-10 -2.2347038e-13 3.2264007e-10 -1.3149827e-11 -198.17156 0 Loop time of 10.7197 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 = -198.1715623 -198.1715623 -198.1715623 Force two-norm initial, final = 6.45648e-07 1.51923e-12 Force max component initial, final = 2.51509e-07 1.03539e-12 Final line search alpha, max atom move = 1 1.03539e-12 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9859 | 9.9859 | 9.9859 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16743 | 0.16743 | 0.16743 | 0.0 | 1.56 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.01 Other | | 0.5646 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43222 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43222 -198.17156 -198.17156 6.4370232e-06 6.5403774e-05 3.2780638e-05 -7.8873341e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43222 -198.17156 -198.17156 6.4370232e-06 6.5403774e-05 3.2780638e-05 -7.8873341e-05 -198.17156 0 43245 -198.17156 -198.17156 -3.094933e-06 -9.082907e-05 -4.3172188e-05 0.00012471646 -198.17156 0 Loop time of 0.375087 on 1 procs for 23 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562287 -198.171562287 -198.171562287 Force two-norm initial, final = 6.4647e-07 5.15453e-07 Force max component initial, final = 2.53115e-07 4.00231e-07 Final line search alpha, max atom move = 1 4.00231e-07 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3294 | 0.3294 | 0.3294 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Other | | 0.04444 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43245 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43245 -198.17156 -198.17156 3.2765197e-06 -2.4886757e-05 -1.0725562e-05 4.5441878e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43245 -198.17156 -198.17156 3.2765197e-06 -2.4886757e-05 -1.0725562e-05 4.5441878e-05 -198.17156 0 43300 -198.17156 -198.17156 -1.1367208e-05 -3.1317553e-05 1.167334e-05 -1.445741e-05 -198.17156 0 43400 -198.17156 -198.17156 -8.8499252e-09 -3.9529962e-08 2.1605717e-08 -8.6255306e-09 -198.17156 0 43500 -198.17156 -198.17156 6.9737034e-10 4.4554471e-10 1.156239e-09 4.9032732e-10 -198.17156 0 43539 -198.17156 -198.17156 3.06456e-09 5.6091033e-09 1.2397121e-09 2.3448647e-09 -198.17156 0 Loop time of 4.8349 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562275 -198.171562275 -198.171562275 Force two-norm initial, final = 5.73558e-07 2.01805e-11 Force max component initial, final = 2.10161e-07 1.80003e-11 Final line search alpha, max atom move = 1 1.80003e-11 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4807 | 4.4807 | 4.4807 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03521 | 0.03521 | 0.03521 | 0.0 | 0.73 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.43 Other | | 0.2979 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43539 -198.17156 -198.17156 6.3090284e-06 6.6486538e-05 3.2114082e-05 -7.9673534e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43539 -198.17156 -198.17156 6.3090284e-06 6.6486538e-05 3.2114082e-05 -7.9673534e-05 -198.17156 0 43600 -198.17156 -198.17156 -6.7250228e-07 -6.6671067e-07 -7.0797825e-07 -6.4281791e-07 -198.17156 0 43607 -198.17156 -198.17156 -9.66496e-08 -8.9779729e-08 -1.0717436e-07 -9.299471e-08 -198.17156 0 Loop time of 1.12378 on 1 procs for 68 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562262 -198.171562262 -198.171562262 Force two-norm initial, final = 6.48267e-07 4.37248e-09 Force max component initial, final = 2.55683e-07 1.08556e-09 Final line search alpha, max atom move = 0.5 5.4278e-10 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023833 | 0.023833 | 0.023833 | 0.0 | 2.12 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Other | | 0.06752 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 43607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43607 -198.17156 -198.17156 6.1438915e-06 6.6929751e-05 3.167206e-05 -8.0170136e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43607 -198.17156 -198.17156 6.1438915e-06 6.6929751e-05 3.167206e-05 -8.0170136e-05 -198.17156 0 43700 -198.17156 -198.17156 1.9853486e-06 2.075278e-06 3.1741788e-06 7.0658891e-07 -198.17156 0 43800 -198.17156 -198.17156 4.0325862e-08 -2.5001501e-06 2.3046454e-06 3.1648226e-07 -198.17156 0 43900 -198.17156 -198.17156 5.0677034e-08 3.9638026e-06 -4.8478865e-06 1.036115e-06 -198.17156 0 44000 -198.17156 -198.17156 -4.5757953e-07 -3.9501881e-07 -3.8775661e-07 -5.8996318e-07 -198.17156 0 44100 -198.17156 -198.17156 1.3181425e-09 -1.5337559e-09 7.1515159e-09 -1.6633325e-09 -198.17156 0 44124 -198.17156 -198.17156 -5.6135688e-10 2.0512784e-09 -1.9702762e-09 -1.7650729e-09 -198.17156 0 Loop time of 8.46609 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 = -198.17156225 -198.17156225 -198.17156225 Force two-norm initial, final = 6.49209e-07 1.51039e-11 Force max component initial, final = 2.57276e-07 6.58282e-12 Final line search alpha, max atom move = 1 6.58282e-12 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8218 | 7.8218 | 7.8218 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079201 | 0.079201 | 0.079201 | 0.0 | 0.94 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.041744 | 0.041744 | 0.041744 | 0.0 | 0.49 Other | | 0.5232 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44124 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44124 -198.17156 -198.17156 6.1745134e-06 6.7560168e-05 3.1443523e-05 -8.0480151e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44124 -198.17156 -198.17156 6.1745134e-06 6.7560168e-05 3.1443523e-05 -8.0480151e-05 -198.17156 0 44200 -198.17156 -198.17156 4.1532068e-06 3.0225484e-06 4.5594737e-06 4.8775983e-06 -198.17156 0 44300 -198.17156 -198.17156 1.5726582e-06 4.9501169e-06 1.8445983e-06 -2.0767406e-06 -198.17156 0 44400 -198.17156 -198.17156 1.7583156e-08 3.5966639e-08 5.201449e-09 1.1581381e-08 -198.17156 0 44426 -198.17156 -198.17156 1.609638e-09 -2.011712e-09 5.8129658e-09 1.0276603e-09 -198.17156 0 Loop time of 4.92897 on 1 procs for 302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562238 -198.171562238 -198.171562238 Force two-norm initial, final = 6.5009e-07 4.76631e-11 Force max component initial, final = 2.58271e-07 1.86546e-11 Final line search alpha, max atom move = 1 1.86546e-11 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5288 | 4.5288 | 4.5288 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072187 | 0.072187 | 0.072187 | 0.0 | 1.46 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.01 Other | | 0.3272 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44426 -198.17156 -198.17156 6.1112217e-06 6.8094729e-05 3.1117574e-05 -8.0878638e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44426 -198.17156 -198.17156 6.1112217e-06 6.8094729e-05 3.1117574e-05 -8.0878638e-05 -198.17156 0 44500 -198.17156 -198.17156 -6.917858e-06 -1.2561743e-05 -1.9957385e-05 1.1765554e-05 -198.17156 0 44600 -198.17156 -198.17156 1.9421183e-08 -1.9482962e-07 -2.724419e-07 5.2553507e-07 -198.17156 0 44700 -198.17156 -198.17156 1.2748111e-08 -8.9695188e-08 -3.7572767e-08 1.6551229e-07 -198.17156 0 44726 -198.17156 -198.17156 5.2108409e-08 -9.4598727e-08 2.6972517e-08 2.2395144e-07 -198.17156 0 Loop time of 4.92307 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562226 -198.171562226 -198.171562226 Force two-norm initial, final = 6.51003e-07 7.91218e-10 Force max component initial, final = 2.5955e-07 7.18689e-10 Final line search alpha, max atom move = 1 7.18689e-10 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5068 | 4.5068 | 4.5068 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 2.29 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.01 Other | | 0.3027 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 44726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44726 -198.17156 -198.17156 6.0962319e-06 6.8540699e-05 3.0805009e-05 -8.1057012e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44726 -198.17156 -198.17156 6.0962319e-06 6.8540699e-05 3.0805009e-05 -8.1057012e-05 -198.17156 0 44800 -198.17156 -198.17156 -1.0803274e-05 -2.2178847e-05 2.163506e-06 -1.239448e-05 -198.17156 0 44900 -198.17156 -198.17156 -3.2138748e-07 -4.9648012e-06 4.4918522e-06 -4.9121344e-07 -198.17156 0 45000 -198.17156 -198.17156 3.4050644e-06 -2.6856941e-07 5.2155701e-06 5.2681925e-06 -198.17156 0 45100 -198.17156 -198.17156 -1.3663044e-07 -2.9435587e-06 -3.0285375e-06 5.5622048e-06 -198.17156 0 45129 -198.17156 -198.17156 -1.011722e-08 -1.2036647e-08 -1.6000556e-08 -2.3144581e-09 -198.17156 0 Loop time of 6.59202 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562214 -198.171562214 -198.171562214 Force two-norm initial, final = 6.51578e-07 9.92149e-10 Force max component initial, final = 2.60123e-07 1.98946e-10 Final line search alpha, max atom move = 0.5 9.94728e-11 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0237 | 6.0237 | 6.0237 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 2.04 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.01 Other | | 0.433 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45129 -198.17156 -198.17156 5.9685612e-06 6.91619e-05 3.0428341e-05 -8.1684557e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45129 -198.17156 -198.17156 5.9685612e-06 6.91619e-05 3.0428341e-05 -8.1684557e-05 -198.17156 0 45167 -198.17156 -198.17156 6.7832901e-09 2.9821477e-07 1.1175451e-07 -3.8961941e-07 -198.17156 0 Loop time of 0.634363 on 1 procs for 38 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562202 -198.171562202 -198.171562202 Force two-norm initial, final = 6.52956e-07 5.59006e-08 Force max component initial, final = 2.62136e-07 1.69596e-08 Final line search alpha, max atom move = 0.5 8.47978e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58965 | 0.58965 | 0.58965 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Other | | 0.04264 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45167 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45167 -198.17156 -198.17156 5.9200301e-06 7.0010781e-05 3.0222393e-05 -8.2473085e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45167 -198.17156 -198.17156 5.9200301e-06 7.0010781e-05 3.0222393e-05 -8.2473085e-05 -198.17156 0 45200 -198.17156 -198.17156 -9.2415114e-07 0.00021089708 -0.00017270797 -4.096156e-05 -198.17156 0 45300 -198.17156 -198.17156 1.0973863e-08 5.200254e-09 1.8681225e-08 9.0401103e-09 -198.17156 0 45400 -198.17156 -198.17156 -1.8703873e-10 3.6431373e-10 5.4915258e-10 -1.4745825e-09 -198.17156 0 45408 -198.17156 -198.17156 -8.1885002e-10 -6.015807e-10 1.1705541e-09 -3.0255234e-09 -198.17156 0 Loop time of 3.99514 on 1 procs for 241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562191 -198.171562191 -198.171562191 Force two-norm initial, final = 6.56627e-07 1.16729e-11 Force max component initial, final = 2.64667e-07 9.7093e-12 Final line search alpha, max atom move = 1 9.7093e-12 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7893 | 3.7893 | 3.7893 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028704 | 0.028704 | 0.028704 | 0.0 | 0.72 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.01 Other | | 0.1764 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45408 -198.17156 -198.17156 5.8469154e-06 7.0250503e-05 2.9778067e-05 -8.2487824e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45408 -198.17156 -198.17156 5.8469154e-06 7.0250503e-05 2.9778067e-05 -8.2487824e-05 -198.17156 0 45418 -198.17156 -198.17156 3.9812448e-08 5.2513359e-07 1.4133961e-07 -5.4703585e-07 -198.17156 0 Loop time of 0.167935 on 1 procs for 10 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156218 -198.17156218 -198.17156218 Force two-norm initial, final = 6.54786e-07 9.89467e-08 Force max component initial, final = 2.64714e-07 3.49498e-08 Final line search alpha, max atom move = 1 3.49498e-08 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14544 | 0.14544 | 0.14544 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.01 Other | | 0.02194 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45418 -198.17156 -198.17156 5.8221108e-06 7.1314775e-05 2.9584617e-05 -8.3433061e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45418 -198.17156 -198.17156 5.8221108e-06 7.1314775e-05 2.9584617e-05 -8.3433061e-05 -198.17156 0 45500 -198.17156 -198.17156 -4.5776335e-09 2.6733848e-08 1.6192579e-08 -5.6659327e-08 -198.17156 0 45600 -198.17156 -198.17156 -6.5823122e-10 -7.7592369e-10 9.4703843e-10 -2.1458084e-09 -198.17156 0 45607 -198.17156 -198.17156 -1.347457e-08 -1.8089478e-08 -5.0916539e-09 -1.7242578e-08 -198.17156 0 Loop time of 3.12381 on 1 procs for 189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562169 -198.171562169 -198.171562169 Force two-norm initial, final = 6.64569e-07 8.20782e-11 Force max component initial, final = 2.67748e-07 5.80515e-11 Final line search alpha, max atom move = 1 5.80515e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8926 | 2.8926 | 2.8926 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030006 | 0.030006 | 0.030006 | 0.0 | 0.96 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.01 Other | | 0.2006 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45607 -198.17156 -198.17156 5.7033534e-06 7.1310252e-05 2.9104397e-05 -8.3304589e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45607 -198.17156 -198.17156 5.7033534e-06 7.1310252e-05 2.9104397e-05 -8.3304589e-05 -198.17156 0 45700 -198.17156 -198.17156 -7.1128838e-06 -4.308779e-06 -4.5334171e-06 -1.2496455e-05 -198.17156 0 45800 -198.17156 -198.17156 -6.6829669e-08 -2.1047014e-07 3.180856e-08 -2.1827429e-08 -198.17156 0 45893 -198.17156 -198.17156 6.3288159e-09 1.2271943e-09 1.0031424e-08 7.7278297e-09 -198.17156 0 Loop time of 4.69074 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562158 -198.171562158 -198.171562158 Force two-norm initial, final = 6.56714e-07 5.91981e-11 Force max component initial, final = 2.67335e-07 3.21921e-11 Final line search alpha, max atom move = 1 3.21921e-11 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4278 | 4.4278 | 4.4278 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 0.31 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.020879 | 0.020879 | 0.020879 | 0.0 | 0.45 Other | | 0.2276 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45893 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45893 -198.17156 -198.17156 5.6576764e-06 7.1868144e-05 2.878579e-05 -8.3680905e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45893 -198.17156 -198.17156 5.6576764e-06 7.1868144e-05 2.878579e-05 -8.3680905e-05 -198.17156 0 45900 -198.17156 -198.17156 0.00011229867 0.00037263274 0.0001616343 -0.00019737104 -198.17156 0 45930 -198.17156 -198.17156 -4.9083173e-06 -5.0214514e-06 -4.6717378e-06 -5.0317626e-06 -198.17156 0 Loop time of 0.609805 on 1 procs for 37 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562147 -198.171562147 -198.171562147 Force two-norm initial, final = 6.57691e-07 3.32183e-08 Force max component initial, final = 2.68543e-07 1.61476e-08 Final line search alpha, max atom move = 0.5 8.07379e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58167 | 0.58167 | 0.58167 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Other | | 0.02614 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 45930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45930 -198.17156 -198.17156 6.7755427e-07 6.7384029e-05 2.3770296e-05 -8.9121662e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45930 -198.17156 -198.17156 6.7755427e-07 6.7384029e-05 2.3770296e-05 -8.9121662e-05 -198.17156 0 46000 -198.17156 -198.17156 4.687697e-08 6.3626609e-06 7.1423301e-06 -1.336436e-05 -198.17156 0 46046 -198.17156 -198.17156 -1.6025997e-09 3.4204005e-09 -9.3333905e-09 1.105191e-09 -198.17156 0 Loop time of 1.92443 on 1 procs for 116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562136 -198.171562136 -198.171562136 Force two-norm initial, final = 6.58359e-07 1.14484e-10 Force max component initial, final = 2.86003e-07 2.99521e-11 Final line search alpha, max atom move = 1 2.99521e-11 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059936 | 0.0059936 | 0.0059936 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Other | | 0.1689 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46046 -198.17156 -198.17156 5.5188123e-06 7.2947501e-05 2.8098992e-05 -8.4490057e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46046 -198.17156 -198.17156 5.5188123e-06 7.2947501e-05 2.8098992e-05 -8.4490057e-05 -198.17156 0 46100 -198.17156 -198.17156 8.5386441e-06 1.3749953e-05 2.4141158e-05 -1.2275179e-05 -198.17156 0 46200 -198.17156 -198.17156 2.0455308e-06 -3.1199091e-06 2.6684889e-06 6.5880125e-06 -198.17156 0 46300 -198.17156 -198.17156 -8.6264799e-08 -7.8229298e-08 6.5793651e-08 -2.4635875e-07 -198.17156 0 46400 -198.17156 -198.17156 4.3483442e-10 -5.1628154e-10 1.7785378e-09 4.2246974e-11 -198.17156 0 46500 -198.17156 -198.17156 -7.3122318e-09 5.270635e-09 1.5156264e-08 -4.2363594e-08 -198.17156 0 46518 -198.17156 -198.17156 5.9805753e-09 1.3974201e-09 1.7608324e-09 1.4783473e-08 -198.17156 0 Loop time of 7.71442 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562126 -198.171562126 -198.171562126 Force two-norm initial, final = 6.5967e-07 5.30034e-11 Force max component initial, final = 2.7114e-07 4.74421e-11 Final line search alpha, max atom move = 1 4.74421e-11 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1928 | 7.1928 | 7.1928 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13787 | 0.13787 | 0.13787 | 0.0 | 1.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.3825 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46518 -198.17156 -198.17156 5.4609394e-06 7.3484085e-05 2.77764e-05 -8.4877667e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46518 -198.17156 -198.17156 5.4609394e-06 7.3484085e-05 2.77764e-05 -8.4877667e-05 -198.17156 0 46539 -198.17156 -198.17156 -1.9741838e-05 -1.958798e-05 -2.0045526e-05 -1.9592007e-05 -198.17156 0 Loop time of 0.350184 on 1 procs for 21 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 = -198.171562116 -198.171562116 -198.171562116 Force two-norm initial, final = 6.60649e-07 1.22893e-07 Force max component initial, final = 2.72383e-07 6.43287e-08 Final line search alpha, max atom move = 1 6.43287e-08 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32527 | 0.32527 | 0.32527 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Other | | 0.02378 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46539 -198.17156 -198.17156 -1.4352339e-05 5.4433225e-05 7.3954419e-06 -0.00010488568 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46539 -198.17156 -198.17156 -1.4352339e-05 5.4433225e-05 7.3954419e-06 -0.00010488568 -198.17156 0 46582 -198.17156 -198.17156 -7.1776305e-05 -0.00016905284 -0.00012278159 7.6505518e-05 -198.17156 0 Loop time of 0.707529 on 1 procs for 43 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562105 -198.171562105 -198.171562105 Force two-norm initial, final = 6.67946e-07 7.21045e-07 Force max component initial, final = 3.36592e-07 5.42513e-07 Final line search alpha, max atom move = 1 5.42513e-07 Iterations, force evaluations = 43 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66185 | 0.66185 | 0.66185 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Other | | 0.02296 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46582 -198.17156 -198.17156 -6.6452266e-05 -9.4493003e-05 -9.5674341e-05 -9.1894527e-06 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46582 -198.17156 -198.17156 -6.6452266e-05 -9.4493003e-05 -9.5674341e-05 -9.1894527e-06 -198.17156 0 46600 -198.17156 -198.17156 -7.4987494e-08 2.2369451e-05 1.7381308e-05 -3.9975721e-05 -198.17156 0 46658 -198.17156 -198.17156 7.4812287e-09 1.7595017e-08 8.3945416e-09 -3.5458725e-09 -198.17156 0 Loop time of 1.24583 on 1 procs for 76 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562096 -198.171562096 -198.171562096 Force two-norm initial, final = 7.05014e-07 1.23343e-09 Force max component initial, final = 3.07031e-07 3.41389e-10 Final line search alpha, max atom move = 0.5 1.70695e-10 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044504 | 0.044504 | 0.044504 | 0.0 | 3.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Other | | 0.06876 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46658 -198.17156 -198.17156 5.2660372e-06 7.5116034e-05 2.6781883e-05 -8.6099805e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46658 -198.17156 -198.17156 5.2660372e-06 7.5116034e-05 2.6781883e-05 -8.6099805e-05 -198.17156 0 46700 -198.17156 -198.17156 -0.00011062132 -1.7076059e-05 -3.747319e-05 -0.00027731471 -198.17156 0 46763 -198.17156 -198.17156 8.9438231e-10 5.8718935e-10 1.1614327e-09 9.3452489e-10 -198.17156 0 Loop time of 1.72121 on 1 procs for 105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562086 -198.171562086 -198.171562086 Force two-norm initial, final = 6.63675e-07 1.54392e-11 Force max component initial, final = 2.76305e-07 3.72719e-12 Final line search alpha, max atom move = 1 3.72719e-12 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.565 | 1.565 | 1.565 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041963 | 0.041963 | 0.041963 | 0.0 | 2.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Other | | 0.1141 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 46763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46763 -198.17156 -198.17156 5.1939979e-06 7.5637657e-05 2.6440936e-05 -8.64966e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46763 -198.17156 -198.17156 5.1939979e-06 7.5637657e-05 2.6440936e-05 -8.64966e-05 -198.17156 0 46800 -198.17156 -198.17156 -4.2215583e-07 -4.8997489e-07 4.4322745e-07 -1.2197201e-06 -198.17156 0 46900 -198.17156 -198.17156 -8.500612e-06 -3.7997953e-06 -1.1746136e-05 -9.9559049e-06 -198.17156 0 47000 -198.17156 -198.17156 -1.2766229e-06 -1.913092e-06 -7.0979846e-07 -1.2069782e-06 -198.17156 0 47100 -198.17156 -198.17156 -1.0478738e-07 -2.2405754e-07 -1.6051229e-07 7.0207693e-08 -198.17156 0 47200 -198.17156 -198.17156 -7.378662e-08 -6.3521192e-08 -1.1806994e-07 -3.9768727e-08 -198.17156 0 47300 -198.17156 -198.17156 -7.920333e-08 -9.6657654e-08 -1.0745446e-08 -1.3020689e-07 -198.17156 0 47339 -198.17156 -198.17156 -5.2599904e-09 -1.5377606e-08 -1.1567163e-08 1.1164798e-08 -198.17156 0 Loop time of 9.40972 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562076 -198.171562076 -198.171562076 Force two-norm initial, final = 6.64739e-07 7.64974e-11 Force max component initial, final = 2.77579e-07 4.93487e-11 Final line search alpha, max atom move = 1 4.93487e-11 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7529 | 8.7529 | 8.7529 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 1.82 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.484 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47339 -198.17156 -198.17156 5.1223576e-06 7.6160248e-05 2.6094487e-05 -8.6887663e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47339 -198.17156 -198.17156 5.1223576e-06 7.6160248e-05 2.6094487e-05 -8.6887663e-05 -198.17156 0 47400 -198.17156 -198.17156 1.4814989e-05 2.4893535e-05 8.2770404e-06 1.1274393e-05 -198.17156 0 47449 -198.17156 -198.17156 -5.3930515e-08 3.4060839e-07 -5.9882306e-07 9.6423124e-08 -198.17156 0 Loop time of 1.79339 on 1 procs for 110 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 = -198.171562067 -198.171562067 -198.171562067 Force two-norm initial, final = 6.65737e-07 6.40211e-09 Force max component initial, final = 2.78834e-07 1.9217e-09 Final line search alpha, max atom move = 1 1.9217e-09 Iterations, force evaluations = 110 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5876 | 1.5876 | 1.5876 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 7.12 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Other | | 0.0779 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47449 -198.17156 -198.17156 5.0082186e-06 7.7054858e-05 2.51735e-05 -8.7203702e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47449 -198.17156 -198.17156 5.0082186e-06 7.7054858e-05 2.51735e-05 -8.7203702e-05 -198.17156 0 47500 -198.17156 -198.17156 6.5331056e-05 4.9461705e-05 5.4137162e-05 9.2394299e-05 -198.17156 0 47506 -198.17156 -198.17156 1.5425491e-06 1.4045941e-06 6.08027e-07 2.6150261e-06 -198.17156 0 Loop time of 0.920177 on 1 procs for 57 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 = -198.171562057 -198.171562057 -198.171562057 Force two-norm initial, final = 6.65562e-07 1.7256e-08 Force max component initial, final = 2.79848e-07 8.39196e-09 Final line search alpha, max atom move = 1 8.39196e-09 Iterations, force evaluations = 57 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8109 | 0.8109 | 0.8109 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043453 | 0.043453 | 0.043453 | 0.0 | 4.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Other | | 0.06569 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47506 -198.17156 -198.17156 6.5392604e-06 7.865747e-05 2.604669e-05 -8.5086379e-05 -198.17156 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47506 -198.17156 -198.17156 6.5392604e-06 7.865747e-05 2.604669e-05 -8.5086379e-05 -198.17156 0 47542 -198.17156 -198.17156 -5.932072e-08 -4.3905903e-06 4.6675004e-06 -4.5487229e-07 -198.17156 0 Loop time of 0.607028 on 1 procs for 36 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562048 -198.171562048 -198.171562048 Force two-norm initial, final = 6.66327e-07 2.91088e-08 Force max component initial, final = 2.73053e-07 1.49786e-08 Final line search alpha, max atom move = 0.5 7.48931e-09 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53855 | 0.53855 | 0.53855 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Other | | 0.04618 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47542 -198.17156 -198.17156 4.8719221e-06 7.3400836e-05 2.9772443e-05 -8.8557513e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47542 -198.17156 -198.17156 4.8719221e-06 7.3400836e-05 2.9772443e-05 -8.8557513e-05 -198.17156 0 47600 -198.17156 -198.17156 -2.66034e-07 -1.0505657e-05 -8.8286574e-06 1.8536212e-05 -198.17156 0 47610 -198.17156 -198.17156 -4.4842127e-06 -4.1395078e-06 -4.7660525e-06 -4.5470778e-06 -198.17156 0 Loop time of 1.12881 on 1 procs for 68 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562039 -198.171562039 -198.171562039 Force two-norm initial, final = 6.66704e-07 2.55859e-08 Force max component initial, final = 2.84193e-07 1.52949e-08 Final line search alpha, max atom move = 1 1.52949e-08 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Other | | 0.08784 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47610 -198.17156 -198.17156 3.8156137e-07 7.4190508e-05 2.0005178e-05 -9.3051003e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47610 -198.17156 -198.17156 3.8156137e-07 7.4190508e-05 2.0005178e-05 -9.3051003e-05 -198.17156 0 47684 -198.17156 -198.17156 -1.0246656e-08 -8.3137344e-09 -1.5227475e-08 -7.1987598e-09 -198.17156 0 Loop time of 1.21998 on 1 procs for 74 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171562031 -198.171562031 -198.171562031 Force two-norm initial, final = 6.69621e-07 1.01708e-09 Force max component initial, final = 2.98613e-07 3.2248e-10 Final line search alpha, max atom move = 0.5 1.6124e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037103 | 0.0037103 | 0.0037103 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Other | | 0.1092 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47684 -198.17156 -198.17156 4.7900431e-06 7.8860284e-05 2.4422262e-05 -8.8912417e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47684 -198.17156 -198.17156 4.7900431e-06 7.8860284e-05 2.4422262e-05 -8.8912417e-05 -198.17156 0 47700 -198.17156 -198.17156 -8.7578654e-06 -8.8022251e-06 -8.6450169e-06 -8.8263542e-06 -198.17156 0 47716 -198.17156 -198.17156 -1.2336244e-06 -1.4663509e-06 -9.7041548e-07 -1.2641069e-06 -198.17156 0 Loop time of 0.540158 on 1 procs for 32 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562022 -198.171562022 -198.171562022 Force two-norm initial, final = 6.7136e-07 3.85158e-08 Force max component initial, final = 2.85332e-07 1.37569e-08 Final line search alpha, max atom move = 1 1.37569e-08 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51288 | 0.51288 | 0.51288 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 4.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Other | | 0.005106 | | | 0.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47716 -198.17156 -198.17156 3.5012413e-06 7.7940908e-05 2.3133398e-05 -9.0570582e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47716 -198.17156 -198.17156 3.5012413e-06 7.7940908e-05 2.3133398e-05 -9.0570582e-05 -198.17156 0 47800 -198.17156 -198.17156 3.2854074e-08 2.4826377e-08 -4.847526e-08 1.2221111e-07 -198.17156 0 47837 -198.17156 -198.17156 2.4204678e-10 -2.278663e-09 1.5968485e-09 1.4079549e-09 -198.17156 0 Loop time of 1.98748 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562014 -198.171562014 -198.171562014 Force two-norm initial, final = 6.72816e-07 1.2571e-11 Force max component initial, final = 2.90653e-07 7.31253e-12 Final line search alpha, max atom move = 1 7.31253e-12 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026431 | 0.026431 | 0.026431 | 0.0 | 1.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Other | | 0.1162 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 47837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47837 -198.17156 -198.17156 4.6696134e-06 7.9943543e-05 2.3771641e-05 -8.9706343e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47837 -198.17156 -198.17156 4.6696134e-06 7.9943543e-05 2.3771641e-05 -8.9706343e-05 -198.17156 0 47900 -198.17156 -198.17156 1.679059e-08 5.7509325e-08 1.4945199e-07 -1.5658954e-07 -198.17156 0 48000 -198.17156 -198.17156 1.8679995e-09 8.6809528e-10 1.1923191e-09 3.5435841e-09 -198.17156 0 48055 -198.17156 -198.17156 4.5892658e-10 9.3393554e-10 2.3485441e-10 2.079898e-10 -198.17156 0 Loop time of 3.54299 on 1 procs for 218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171562005 -198.171562005 -198.171562005 Force two-norm initial, final = 6.73222e-07 5.45689e-12 Force max component initial, final = 2.87879e-07 2.99712e-12 Final line search alpha, max atom move = 1 2.99712e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4045 | 3.4045 | 3.4045 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.31 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.0167 | 0.0167 | 0.0167 | 0.0 | 0.47 Other | | 0.1107 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48055 -198.17156 -198.17156 4.604352e-06 8.0485338e-05 2.3436572e-05 -9.0108854e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48055 -198.17156 -198.17156 4.604352e-06 8.0485338e-05 2.3436572e-05 -9.0108854e-05 -198.17156 0 48092 -198.17156 -198.17156 1.6574415e-08 1.1216431e-06 1.3959535e-06 -2.4678734e-06 -198.17156 0 Loop time of 0.608773 on 1 procs for 37 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561997 -198.171561997 -198.171561997 Force two-norm initial, final = 6.74319e-07 2.12727e-08 Force max component initial, final = 2.89171e-07 8.30922e-09 Final line search alpha, max atom move = 0.5 4.15461e-09 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58085 | 0.58085 | 0.58085 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Other | | 0.005693 | | | 0.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48092 -198.17156 -198.17156 4.555048e-06 8.2144671e-05 2.4498617e-05 -9.2978144e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48092 -198.17156 -198.17156 4.555048e-06 8.2144671e-05 2.4498617e-05 -9.2978144e-05 -198.17156 0 48100 -198.17156 -198.17156 -1.4045331e-06 7.3380753e-07 -6.666426e-05 6.1716853e-05 -198.17156 0 48166 -198.17156 -198.17156 6.9522881e-09 -1.9473138e-08 2.778651e-08 1.2543492e-08 -198.17156 0 Loop time of 1.2153 on 1 procs for 74 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 = -198.17156199 -198.17156199 -198.17156199 Force two-norm initial, final = 6.81013e-07 4.08444e-09 Force max component initial, final = 2.98379e-07 1.14756e-09 Final line search alpha, max atom move = 0.5 5.7378e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 1.98 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.06012 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48166 -198.17156 -198.17156 4.4799445e-06 8.1542133e-05 2.2796748e-05 -9.0899047e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48166 -198.17156 -198.17156 4.4799445e-06 8.1542133e-05 2.2796748e-05 -9.0899047e-05 -198.17156 0 48200 -198.17156 -198.17156 -8.3753618e-06 7.6129352e-05 -9.6545338e-05 -4.7100991e-06 -198.17156 0 48251 -198.17156 -198.17156 6.1816281e-10 8.6852323e-08 -2.3346806e-07 1.4847022e-07 -198.17156 0 Loop time of 1.38062 on 1 procs for 85 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561982 -198.171561982 -198.171561982 Force two-norm initial, final = 6.75675e-07 9.32325e-10 Force max component initial, final = 2.91707e-07 7.49229e-10 Final line search alpha, max atom move = 1 7.49229e-10 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 1.78 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Other | | 0.06998 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48251 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48251 -198.17156 -198.17156 4.4081531e-06 8.2187079e-05 2.2201749e-05 -9.1164369e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48251 -198.17156 -198.17156 4.4081531e-06 8.2187079e-05 2.2201749e-05 -9.1164369e-05 -198.17156 0 48300 -198.17156 -198.17156 8.0114029e-07 2.6410458e-06 -7.0217519e-06 6.7841269e-06 -198.17156 0 48400 -198.17156 -198.17156 -7.7100408e-06 -4.5546363e-07 -1.1099936e-05 -1.1574723e-05 -198.17156 0 48500 -198.17156 -198.17156 1.0155799e-07 4.0697579e-07 -9.8406109e-09 -9.2461193e-08 -198.17156 0 48600 -198.17156 -198.17156 -9.859156e-09 6.076487e-08 -2.040386e-07 1.1369626e-07 -198.17156 0 48700 -198.17156 -198.17156 -1.8532293e-09 3.3878289e-09 -9.853994e-09 9.0647712e-10 -198.17156 0 48747 -198.17156 -198.17156 -2.4410436e-10 -6.6765654e-10 -1.589232e-10 9.426666e-11 -198.17156 0 Loop time of 8.12557 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 = -198.171561974 -198.171561974 -198.171561974 Force two-norm initial, final = 6.77457e-07 2.69413e-12 Force max component initial, final = 2.92558e-07 2.1426e-12 Final line search alpha, max atom move = 1 2.1426e-12 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5418 | 7.5418 | 7.5418 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 1.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.033594 | 0.033594 | 0.033594 | 0.0 | 0.41 Other | | 0.4068 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48747 -198.17156 -198.17156 4.3418286e-06 8.263814e-05 2.2101364e-05 -9.1714018e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48747 -198.17156 -198.17156 4.3418286e-06 8.263814e-05 2.2101364e-05 -9.1714018e-05 -198.17156 0 48796 -198.17156 -198.17156 1.1332323e-05 1.0851096e-05 1.2265978e-05 1.0879894e-05 -198.17156 0 Loop time of 0.799484 on 1 procs for 49 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561967 -198.171561967 -198.171561967 Force two-norm initial, final = 6.78756e-07 6.66744e-08 Force max component initial, final = 2.94322e-07 3.93631e-08 Final line search alpha, max atom move = 1 3.93631e-08 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75262 | 0.75262 | 0.75262 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022844 | 0.022844 | 0.022844 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Other | | 0.02392 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48796 -198.17156 -198.17156 1.56089e-05 9.4028449e-05 3.403376e-05 -8.123551e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48796 -198.17156 -198.17156 1.56089e-05 9.4028449e-05 3.403376e-05 -8.123551e-05 -198.17156 0 48800 -198.17156 -198.17156 2.9763293e-07 3.6381309e-06 -4.3112358e-06 1.5660037e-06 -198.17156 0 48835 -198.17156 -198.17156 4.5956823e-07 4.854902e-07 -5.429201e-07 1.4361346e-06 -198.17156 0 Loop time of 0.633513 on 1 procs for 39 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17156196 -198.17156196 -198.17156196 Force two-norm initial, final = 6.85995e-07 5.96335e-08 Force max component initial, final = 3.0175e-07 1.93133e-08 Final line search alpha, max atom move = 0.5 9.65667e-09 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58877 | 0.58877 | 0.58877 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Other | | 0.04268 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48835 -198.17156 -198.17156 4.670706e-06 8.4201489e-05 2.0891177e-05 -9.1080549e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48835 -198.17156 -198.17156 4.670706e-06 8.4201489e-05 2.0891177e-05 -9.1080549e-05 -198.17156 0 48900 -198.17156 -198.17156 4.1618085e-06 -3.6572068e-06 1.513369e-05 1.0089424e-06 -198.17156 0 48933 -198.17156 -198.17156 -8.3755022e-06 -1.4909543e-05 -2.1560099e-06 -8.0609537e-06 -198.17156 0 Loop time of 1.59981 on 1 procs for 98 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561953 -198.171561953 -198.171561953 Force two-norm initial, final = 6.8202e-07 5.51837e-08 Force max component initial, final = 2.92289e-07 4.78467e-08 Final line search alpha, max atom move = 1 4.78467e-08 Iterations, force evaluations = 98 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 1.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Other | | 0.06383 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 48933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48933 -198.17156 -198.17156 -4.229845e-06 6.934504e-05 1.8944342e-05 -0.00010097892 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48933 -198.17156 -198.17156 -4.229845e-06 6.934504e-05 1.8944342e-05 -0.00010097892 -198.17156 0 49000 -198.17156 -198.17156 -2.2829504e-06 -2.0337571e-06 -2.5263947e-06 -2.2886994e-06 -198.17156 0 49100 -198.17156 -198.17156 1.7507244e-10 1.0920279e-09 -4.3914887e-10 -1.2766172e-10 -198.17156 0 49175 -198.17156 -198.17156 -7.3464546e-10 -6.4415448e-10 -1.426727e-09 -1.3305484e-10 -198.17156 0 Loop time of 3.96948 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561946 -198.171561946 -198.171561946 Force two-norm initial, final = 6.77076e-07 5.86376e-12 Force max component initial, final = 3.24054e-07 4.57855e-12 Final line search alpha, max atom move = 1 4.57855e-12 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6175 | 3.6175 | 3.6175 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 1.85 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.01 Other | | 0.2779 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49175 -198.17156 -198.17156 4.0794624e-06 8.4792525e-05 2.0765269e-05 -9.3319407e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49175 -198.17156 -198.17156 4.0794624e-06 8.4792525e-05 2.0765269e-05 -9.3319407e-05 -198.17156 0 49181 -198.17156 -198.17156 -0.00014396132 -0.00011027273 -0.00015879788 -0.00016281336 -198.17156 0 Loop time of 0.116596 on 1 procs for 6 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 = -198.171561939 -198.171561939 -198.171561939 Force two-norm initial, final = 6.83304e-07 8.26229e-07 Force max component initial, final = 2.99474e-07 5.22489e-07 Final line search alpha, max atom move = 1 5.22489e-07 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11526 | 0.11526 | 0.11526 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.01 Other | | 0.0009956 | | | 0.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49181 -198.17156 -198.17156 -0.00013994655 -2.4941044e-05 -0.00013836487 -0.00025653375 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49181 -198.17156 -198.17156 -0.00013994655 -2.4941044e-05 -0.00013836487 -0.00025653375 -198.17156 0 49200 -198.17156 -198.17156 4.8178262e-05 -0.00011458779 0.00023281109 2.6311482e-05 -198.17156 0 49300 -198.17156 -198.17156 -1.6002307e-09 1.9614829e-09 3.1752877e-09 -9.9374627e-09 -198.17156 0 49309 -198.17156 -198.17156 -3.0258013e-08 1.7331248e-08 -2.9461551e-08 -7.8643737e-08 -198.17156 0 Loop time of 2.11974 on 1 procs for 128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561932 -198.171561932 -198.171561932 Force two-norm initial, final = 1.09782e-06 2.77288e-10 Force max component initial, final = 8.2325e-07 2.52378e-10 Final line search alpha, max atom move = 1 2.52378e-10 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0155 | 2.0155 | 2.0155 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043161 | 0.043161 | 0.043161 | 0.0 | 2.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Other | | 0.06074 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49309 -198.17156 -198.17156 3.919004e-06 8.5887706e-05 2.0069728e-05 -9.4200422e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49309 -198.17156 -198.17156 3.919004e-06 8.5887706e-05 2.0069728e-05 -9.4200422e-05 -198.17156 0 49400 -198.17156 -198.17156 -8.7921303e-09 -5.7502586e-09 -1.1965555e-08 -8.6605774e-09 -198.17156 0 49409 -198.17156 -198.17156 6.4081512e-09 1.3273319e-09 -1.4982221e-08 3.2879343e-08 -198.17156 0 Loop time of 1.64605 on 1 procs for 100 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561926 -198.171561926 -198.171561926 Force two-norm initial, final = 6.8574e-07 1.17154e-10 Force max component initial, final = 3.02301e-07 1.05514e-10 Final line search alpha, max atom move = 1 1.05514e-10 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041638 | 0.041638 | 0.041638 | 0.0 | 2.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Other | | 0.07662 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49409 -198.17156 -198.17156 3.8902033e-06 8.6410311e-05 1.9750502e-05 -9.4490203e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49409 -198.17156 -198.17156 3.8902033e-06 8.6410311e-05 1.9750502e-05 -9.4490203e-05 -198.17156 0 49500 -198.17156 -198.17156 5.6013039e-09 -6.3977123e-08 1.1799205e-08 6.898183e-08 -198.17156 0 49511 -198.17156 -198.17156 4.2683254e-09 6.1393466e-09 2.6262518e-09 4.0393779e-09 -198.17156 0 Loop time of 1.66606 on 1 procs for 102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17156192 -198.17156192 -198.17156192 Force two-norm initial, final = 6.86737e-07 3.97189e-11 Force max component initial, final = 3.03231e-07 1.9702e-11 Final line search alpha, max atom move = 1 1.9702e-11 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.584 | 1.584 | 1.584 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 1.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Other | | 0.05638 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49511 -198.17156 -198.17156 3.8225889e-06 8.6953677e-05 1.9434412e-05 -9.4920323e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49511 -198.17156 -198.17156 3.8225889e-06 8.6953677e-05 1.9434412e-05 -9.4920323e-05 -198.17156 0 49600 -198.17156 -198.17156 -1.8232256e-09 4.0185507e-09 -8.4393842e-09 -1.0488433e-09 -198.17156 0 49700 -198.17156 -198.17156 2.7550523e-09 1.0014311e-09 3.8493861e-09 3.4143397e-09 -198.17156 0 49720 -198.17156 -198.17156 1.6021607e-09 2.9879781e-09 -1.3091804e-09 3.1276845e-09 -198.17156 0 Loop time of 3.43711 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561914 -198.171561914 -198.171561914 Force two-norm initial, final = 6.87964e-07 2.07393e-11 Force max component initial, final = 3.04612e-07 1.00371e-11 Final line search alpha, max atom move = 1 1.00371e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2223 | 3.2223 | 3.2223 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 1.26 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Other | | 0.1711 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49720 -198.17156 -198.17156 3.7544781e-06 8.7489138e-05 1.9096819e-05 -9.5322523e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49720 -198.17156 -198.17156 3.7544781e-06 8.7489138e-05 1.9096819e-05 -9.5322523e-05 -198.17156 0 49800 -198.17156 -198.17156 7.7136172e-08 -4.6853045e-07 -3.4308953e-07 1.0430285e-06 -198.17156 0 49900 -198.17156 -198.17156 -1.5095911e-09 -5.9445597e-09 -4.570152e-09 5.9859383e-09 -198.17156 0 49930 -198.17156 -198.17156 4.2475325e-09 7.9378353e-09 1.0215029e-08 -5.4102668e-09 -198.17156 0 Loop time of 3.45462 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561908 -198.171561908 -198.171561908 Force two-norm initial, final = 6.8914e-07 4.51297e-11 Force max component initial, final = 3.05902e-07 3.27814e-11 Final line search alpha, max atom move = 1 3.27814e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1991 | 3.1991 | 3.1991 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063695 | 0.063695 | 0.063695 | 0.0 | 1.84 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Other | | 0.1913 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 49930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49930 -198.17156 -198.17156 3.6916583e-06 8.8032668e-05 1.8774608e-05 -9.5732301e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49930 -198.17156 -198.17156 3.6916583e-06 8.8032668e-05 1.8774608e-05 -9.5732301e-05 -198.17156 0 50000 -198.17156 -198.17156 9.0501861e-07 -9.2281622e-07 2.6081886e-06 1.0296835e-06 -198.17156 0 50100 -198.17156 -198.17156 1.5135012e-09 2.0245141e-08 1.3368119e-08 -2.9072757e-08 -198.17156 0 50129 -198.17156 -198.17156 5.7246421e-10 4.4061326e-10 2.681937e-09 -1.4051576e-09 -198.17156 0 Loop time of 3.25495 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561902 -198.171561902 -198.171561902 Force two-norm initial, final = 6.90348e-07 2.05034e-11 Force max component initial, final = 3.07217e-07 8.60668e-12 Final line search alpha, max atom move = 1 8.60668e-12 Iterations, force evaluations = 199 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0836 | 3.0836 | 3.0836 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.81 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Other | | 0.1446 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50129 -198.17156 -198.17156 3.6225183e-06 8.8563798e-05 1.843335e-05 -9.6129594e-05 -198.17156 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: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50129 -198.17156 -198.17156 3.6225183e-06 8.8563798e-05 1.843335e-05 -9.6129594e-05 -198.17156 0 50200 -198.17156 -198.17156 8.8642808e-08 3.3952148e-07 -2.0342574e-07 1.2983268e-07 -198.17156 0 50204 -198.17156 -198.17156 -5.8004851e-09 -1.3984771e-07 -1.0565211e-07 2.2809836e-07 -198.17156 0 Loop time of 1.24459 on 1 procs for 75 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171561897 -198.171561897 -198.171561897 Force two-norm initial, final = 6.91524e-07 2.8286e-09 Force max component initial, final = 3.08492e-07 9.54478e-10 Final line search alpha, max atom move = 0.5 4.77239e-10 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 1.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Other | | 0.09318 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50204 -198.17156 -198.17156 3.5506859e-06 8.8962103e-05 1.7991321e-05 -9.6301366e-05 -198.17156 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50204 -198.17156 -198.17156 3.5506859e-06 8.8962103e-05 1.7991321e-05 -9.6301366e-05 -198.17156 0 50300 -198.17156 -198.17156 -8.3027573e-06 -1.1754855e-05 -8.8021527e-06 -4.3512643e-06 -198.17156 0 50400 -198.17156 -198.17156 1.9349905e-06 7.7772695e-07 3.0099846e-06 2.01726e-06 -198.17156 0 50500 -198.17156 -198.17156 -1.8260301e-07 6.3350954e-07 -8.4569791e-07 -3.3562066e-07 -198.17156 0 50600 -198.17156 -198.17156 3.7375873e-08 3.2680711e-07 -2.3618147e-07 2.1501984e-08 -198.17156 0 50700 -198.17156 -198.17156 1.1193093e-09 1.8736309e-09 1.0786558e-09 4.0564107e-10 -198.17156 0 50741 -198.17156 -198.17156 -3.3974343e-09 -3.0647862e-09 -3.0469958e-09 -4.0805211e-09 -198.17156 0 Loop time of 8.82182 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171561891 -198.171561891 -198.171561891 Force two-norm initial, final = 6.91414e-07 1.9443e-11 Force max component initial, final = 3.09044e-07 1.30949e-11 Final line search alpha, max atom move = 1 1.30949e-11 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0743 | 8.0743 | 8.0743 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20645 | 0.20645 | 0.20645 | 0.0 | 2.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.01 Other | | 0.5397 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 198.69 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:14:23 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************